Gaussian 09 GINC-KIMIK2025 CBGUSER 000196179 EM64L-G09RevD.01 31-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 336.18739999999985 0 1 AuxInfo=1/0/N:23,22,19,21,20,16,18,14,12,13,17,15,11,10,8,9,7,6,5,3,4,2,1/CRV:1.3,13.1/rA:45SOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s2s14;s1;s6s17;s8s16;s7s17;s9s18;s10s20;s11s21;s12;s13;s14;s15;s16;s17;s18;s20;s19;s19;s21;s3;s4;s5;s22;s22;s6;s7;s8;s23;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23492.inp" -scrdir="/scratch/" chk=000196179.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 000196179 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 15 17 15 16 12 35 13 36 14 37 18 40 20 41 19 42 21 44 22 45 23 13 14 24 15 25 16 26 27 19 28 18 20 29 21 30 32 33 22 31 23 34 38 39 43 1.8187 1.8192 1.4223 1.4546 1.4342 0.9854 1.4323 1.0207 1.4319 0.987 1.4382 0.9802 1.4216 1.0149 1.4255 0.9966 1.424 1.0034 1.4363 0.9946 1.2123 1.5468 1.5508 1.1135 1.5372 1.1136 1.5437 1.1141 1.1125 1.5368 1.1134 1.5281 1.5355 1.1233 1.5515 1.116 1.1052 1.1089 1.5463 1.1203 1.543 1.1161 1.1039 1.11 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 13 14 18 20 19 21 22 3 3 3 13 13 14 4 4 4 12 12 15 5 5 5 12 12 16 1 1 1 2 2 13 2 2 2 14 14 19 1 1 1 18 18 20 6 6 6 17 17 21 8 8 8 16 16 32 7 7 7 17 17 22 9 9 9 18 18 23 10 10 10 20 20 38 11 11 21 1 2 3 4 5 6 7 8 9 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 17 16 35 36 37 40 41 42 44 45 13 14 24 14 24 24 12 15 25 15 25 25 12 16 26 16 26 26 2 13 27 13 27 27 14 19 28 19 28 28 18 20 29 20 29 29 17 21 30 21 30 30 16 32 33 32 33 33 17 22 31 22 31 31 18 23 34 23 34 34 20 38 39 38 39 39 21 43 43 102.3799 113.5246 109.6692 110.2446 109.477 111.2241 112.023 109.8955 110.0572 109.5179 109.4139 103.4371 108.9843 111.578 111.221 111.8809 106.1001 107.7532 110.0522 109.415 110.2927 112.968 109.0294 104.0089 109.2637 111.9194 109.7837 112.6205 100.5038 108.779 113.3156 109.699 111.4526 112.4305 108.8282 102.0335 109.4656 113.9371 111.1519 110.9711 102.1794 112.0764 110.681 114.3802 109.5261 107.9324 104.2939 109.0442 109.9175 112.9326 111.7107 108.8285 109.5735 109.5945 104.1012 111.6202 111.0049 110.6762 109.5282 109.2951 101.9751 115.2656 109.2596 110.6878 106.3516 110.2315 104.7863 114.8831 110.0493 110.0054 109.7122 108.3006 104.0192 111.547 114.1254 108.7431 117.4645 124.7784 117.4129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 17 17 17 15 15 15 16 16 16 15 15 15 35 35 35 36 36 36 37 37 37 40 40 40 41 41 41 42 42 42 44 44 44 45 45 45 3 3 3 14 14 14 24 24 24 3 3 3 13 13 13 24 24 24 4 4 4 12 12 12 25 25 25 5 5 5 12 12 12 26 26 26 2 2 2 14 14 14 28 28 28 1 1 1 20 20 20 29 29 29 1 1 1 18 18 18 29 29 29 6 6 6 17 17 17 30 30 30 7 7 7 17 17 17 31 31 31 9 9 18 18 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 17 17 17 15 15 15 16 16 16 12 12 12 13 13 13 14 14 14 18 18 18 20 20 20 19 19 19 21 21 21 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 2 13 27 18 20 29 1 13 27 14 19 28 13 14 24 12 15 25 12 16 26 17 21 30 17 22 31 16 32 33 18 23 34 20 38 39 4 15 25 4 15 25 4 15 25 5 16 26 5 16 26 5 16 26 1 2 27 1 2 27 1 2 27 2 19 28 2 19 28 2 19 28 8 32 33 8 32 33 8 32 33 6 21 30 6 21 30 6 21 30 7 22 31 7 22 31 7 22 31 9 23 34 9 23 34 9 23 34 10 38 39 10 38 39 10 38 39 11 43 11 43 11 43 -123.3041 121.5363 -4.2949 156.0067 -81.0887 39.458 179.5406 -65.9942 59.1852 62.1931 -177.0774 -59.4665 -63.3156 177.6644 58.4945 -152.7391 90.1517 -33.4234 60.9956 -179.4641 -58.9918 169.6185 -69.4957 49.728 -71.9574 55.1986 172.3849 -58.6271 64.1696 -177.4152 108.7057 -16.4269 -134.7455 53.0517 -68.9137 175.5291 79.9739 -164.0351 -39.1839 -166.1766 -50.1857 74.6656 -40.4809 75.5101 -159.6387 -79.4706 166.0224 40.1952 163.0139 48.5069 -77.3203 37.6833 -76.8237 157.3491 -78.2408 172.7174 48.1026 166.8247 57.7829 -66.8318 43.5426 -65.4992 169.886 -169.5131 77.3854 -48.8864 -51.9563 -165.0577 68.6704 72.3015 -40.7999 -167.0718 70.7081 -50.8785 -174.8666 -172.1844 66.2289 -57.7591 -45.8178 -167.4045 68.6075 47.6785 -70.5777 166.3533 -73.6509 168.093 45.024 165.0581 46.8019 -76.2671 79.1999 -44.5164 -169.8763 -165.0934 71.1903 -54.1696 -42.9283 -166.6446 67.9954 164.6084 -73.159 51.6412 -79.946 42.2866 167.0868 44.7095 166.9421 -68.2577 -8.2357 111.7698 -124.4939 115.6034 -124.3911 -0.6548 -119.7783 0.2272 123.9635 10.2773 -163.3133 -109.8347 76.5747 125.3421 -48.2485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 270 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= 17391 NPrTT= 87284 LenC2= 15248 LenP2D= 46975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.43D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00313 0.00411 0.00434 0.00546 0.00697 0.00765 0.00907 0.01083 0.01187 0.01241 0.01253 0.01303 0.01508 0.01779 0.01974 0.02294 0.02823 0.02961 0.03392 0.03746 0.04016 0.04221 0.04289 0.04485 0.04628 0.04711 0.04826 0.04869 0.05053 0.05098 0.05178 0.05315 0.05415 0.05486 0.05544 0.05787 0.05851 0.05977 0.06438 0.06574 0.06667 0.06828 0.07112 0.07366 0.07609 0.08239 0.08390 0.08589 0.09764 0.10891 0.11437 0.11695 0.12017 0.13461 0.13944 0.14136 0.15170 0.15425 0.15821 0.16001 0.16008 0.16053 0.16216 0.16301 0.16680 0.17142 0.17239 0.17256 0.18278 0.18947 0.19271 0.19658 0.20144 0.20410 0.22079 0.22330 0.23013 0.23441 0.24045 0.24102 0.25779 0.26575 0.26963 0.27352 0.27651 0.28025 0.28732 0.28977 0.29407 0.30233 0.31292 0.31579 0.31609 0.31951 0.32097 0.32183 0.32228 0.32245 0.32324 0.32347 0.32704 0.32884 0.33255 0.33269 0.34168 0.36183 0.36507 0.38816 0.39705 0.39998 0.40301 0.40556 0.41391 0.41819 0.42629 0.44587 0.45270 0.46656 0.47156 0.48571 0.48680 0.50025 0.50297 0.51309 0.57235 0.75598 0.91453 1.64602 RFO step: Lambda=-1.70943472D-07. 1 2 0.00062949 0.00000057 0.00000055 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 R41 R42 R43 R44 R45 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.55951 3.60623 2.74142 2.82401 2.77064 1.87318 2.77344 1.92139 2.76274 1.87578 2.77627 1.87152 2.77183 1.90547 2.75750 1.88353 2.73933 1.89463 2.80168 1.87653 2.39129 2.90509 2.91707 2.10341 2.91258 2.09572 2.91265 2.10154 2.09891 2.88934 2.10044 2.89510 2.93148 2.08831 2.94971 2.10041 2.10099 2.08088 2.96472 2.09038 2.91092 2.11177 2.08961 2.07628 2.08999 1.73407 1.94055 1.88350 1.94758 1.87028 1.92038 1.92305 1.91267 1.85877 1.86342 1.95344 1.85321 1.91991 1.94281 1.89447 1.89934 1.88375 1.93376 1.93042 1.89277 1.91337 1.90918 1.92798 1.87831 1.93407 1.91686 1.88842 1.91842 1.86446 1.93282 1.88103 1.92261 1.94372 1.91831 1.88726 1.81872 1.90062 2.03366 1.91395 1.90415 1.87456 1.97550 1.85999 2.01743 1.84969 1.87650 1.88220 1.95201 1.93671 1.95643 1.89309 1.84320 1.93180 1.95039 1.85827 1.90289 1.91367 1.90618 1.94165 1.92937 1.80715 2.00992 1.86755 1.89524 1.87598 1.91895 1.91989 2.03303 1.86806 1.84598 1.94504 1.89346 1.84765 1.91990 1.94543 1.91037 2.07371 2.14160 2.05729 -2.21663 1.97274 -0.12608 2.41292 -1.62215 0.43686 3.05370 -1.12912 1.00402 1.10663 -3.00223 -0.97203 -0.99078 -3.11403 1.11679 -2.83179 1.38146 -0.73872 0.89178 2.98432 -1.20087 2.95611 -1.16825 0.88504 -1.04399 1.21206 -3.04424 -0.93770 1.18678 -3.01642 2.37479 0.14574 -1.88036 1.17534 -0.94091 -2.98984 1.16780 -3.01945 -0.93599 -3.04451 -0.94858 1.13488 -0.95447 1.14146 -3.05826 -1.12169 3.09232 0.99822 3.03147 0.96229 -1.13181 0.94432 -1.12486 3.06423 -1.13648 3.08804 0.93996 3.08224 1.02357 -1.12451 0.99615 -1.06252 3.07259 -3.10121 1.14218 -1.03102 -1.00164 -3.04143 1.06856 1.07411 -0.96569 -3.13888 1.13193 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0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00001 0.00007 -0.00006 0.00007 0.00014 0.00013 0.00034 -0.00007 -0.00008 0.00004 0.00000 0.00006 0.00006 -0.00009 0.00033 -0.00006 -0.00003 -0.00029 0.00012 -0.00002 -0.00010 -0.00001 0.00011 -0.00008 0.00010 0.00005 0.00012 -0.00009 -0.00008 -0.00006 0.00006 0.00001 -0.00007 0.00009 0.00013 -0.00010 -0.00006 -0.00002 -0.00008 -0.00001 0.00005 0.00010 -0.00003 0.00012 -0.00006 -0.00004 -0.00008 0.00015 -0.00008 -0.00008 0.00004 0.00003 0.00003 -0.00002 0.00001 -0.00005 0.00000 -0.00010 -0.00003 -0.00005 0.00023 -0.00017 0.00001 0.00018 -0.00015 0.00004 0.00011 0.00016 -0.00017 0.00012 -0.00001 -0.00013 0.00002 0.00017 -0.00008 -0.00012 0.00012 0.00012 0.00003 -0.00011 -0.00012 -0.00021 -0.00037 -0.00024 -0.00026 0.00006 0.00018 0.00013 0.00027 0.00036 0.00032 -0.00018 -0.00027 -0.00062 0.00037 0.00043 0.00048 -0.00048 -0.00054 -0.00072 -0.00163 -0.00171 -0.00149 -0.00045 -0.00045 -0.00041 -0.00099 -0.00070 -0.00094 0.00314 0.00316 0.00315 -0.00009 0.00023 0.00020 -0.00024 0.00009 0.00005 -0.00013 0.00019 0.00016 -0.00043 -0.00036 -0.00050 -0.00029 -0.00023 -0.00036 -0.00040 -0.00034 -0.00047 0.00031 0.00022 0.00031 0.00025 0.00016 0.00025 0.00054 0.00045 0.00054 0.00018 0.00017 0.00023 0.00016 0.00016 0.00021 0.00020 0.00019 0.00025 0.00070 0.00069 0.00067 0.00074 0.00072 0.00071 0.00066 0.00064 0.00063 -0.00032 -0.00028 -0.00022 -0.00024 -0.00019 -0.00014 -0.00030 -0.00025 -0.00020 0.00008 0.00015 -0.00008 0.00004 0.00010 -0.00013 0.00017 0.00023 0.00000 0.00055 0.00033 0.00041 0.00061 0.00038 0.00046 0.00070 0.00047 0.00055 -0.00028 -0.00039 -0.00046 -0.00037 -0.00048 -0.00055 -0.00029 -0.00040 -0.00047 -0.00088 -0.00072 -0.00056 -0.00040 -0.00060 -0.00044 3.55962 3.60637 2.74141 2.82397 2.77071 1.87317 2.77354 1.92152 2.76283 1.87577 2.77640 1.87150 2.77168 1.90541 2.75756 1.88353 2.73931 1.89462 2.80179 1.87647 2.39135 2.90521 2.91713 2.10334 2.91273 2.09570 2.91271 2.10150 2.09889 2.88935 2.10046 2.89516 2.93161 2.08829 2.94976 2.10037 2.10098 2.08087 2.96473 2.09041 2.91102 2.11176 2.08963 2.07628 2.08998 1.73409 1.94053 1.88353 1.94759 1.87036 1.92032 1.92313 1.91281 1.85890 1.86376 1.95337 1.85313 1.91994 1.94281 1.89453 1.89940 1.88366 1.93409 1.93037 1.89274 1.91308 1.90931 1.92797 1.87821 1.93406 1.91697 1.88834 1.91852 1.86451 1.93294 1.88094 1.92253 1.94366 1.91837 1.88727 1.81866 1.90070 2.03379 1.91385 1.90409 1.87454 1.97542 1.85997 2.01748 1.84979 1.87646 1.88232 1.95194 1.93666 1.95635 1.89324 1.84312 1.93173 1.95043 1.85830 1.90292 1.91365 1.90619 1.94160 1.92937 1.80706 2.00989 1.86750 1.89547 1.87581 1.91897 1.92007 2.03288 1.86810 1.84609 1.94520 1.89329 1.84777 1.91989 1.94530 1.91040 2.07388 2.14153 2.05717 -2.21650 1.97286 -0.12605 2.41281 -1.62226 0.43665 3.05333 -1.12936 1.00376 1.10669 -3.00205 -0.97190 -0.99051 -3.11367 1.11711 -2.83197 1.38119 -0.73933 0.89215 2.98475 -1.20038 2.95563 -1.16879 0.88432 -1.04562 1.21035 -3.04573 -0.93815 1.18633 -3.01682 2.37380 0.14505 -1.88130 1.17847 -0.93775 -2.98669 1.16771 -3.01922 -0.93579 -3.04475 -0.94849 1.13493 -0.95460 1.14166 -3.05810 -1.12212 3.09195 0.99772 3.03118 0.96206 -1.13217 0.94392 -1.12520 3.06375 -1.13617 3.08826 0.94027 3.08248 1.02373 -1.12426 0.99669 -1.06207 3.07313 -3.10104 1.14235 -1.03079 -1.00147 -3.04127 1.06877 1.07430 -0.96550 -3.13863 1.13263 -1.01956 -3.10565 -3.07326 1.05775 -1.02834 -0.89515 -3.04734 1.14976 0.93357 -1.22253 3.03242 -1.29024 2.83685 0.80862 2.91659 0.76050 -1.26774 1.53200 -0.68055 -2.78900 -2.57888 1.49176 -0.61669 -0.51728 -2.72983 1.44491 2.97602 -1.14632 0.91401 -1.19067 0.97018 3.03050 0.86763 3.02847 -1.19439 -0.42596 1.67470 -2.48619 1.79279 -2.38974 -0.26744 -2.39727 -0.29662 1.82568 -0.11690 -3.10679 -2.25537 1.03792 1.95550 -1.03439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000020 0.004875 0.000630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.120101e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 15 17 15 16 12 35 13 36 14 37 18 40 20 41 19 42 21 44 22 45 23 13 14 24 15 25 16 26 27 19 28 18 20 29 21 30 32 33 22 31 23 34 38 39 43 1.8836 1.9083 1.4507 1.4944 1.4662 0.9912 1.4676 1.0168 1.462 0.9926 1.4691 0.9904 1.4668 1.0083 1.4592 0.9967 1.4496 1.0026 1.4826 0.993 1.2654 1.5373 1.5436 1.1131 1.5413 1.109 1.5413 1.1121 1.1107 1.529 1.1115 1.532 1.5513 1.1051 1.5609 1.1115 1.1118 1.1012 1.5689 1.1062 1.5404 1.1175 1.1058 1.0987 1.106 -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 = -0.0001|-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 = 0.0001|-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 = 0.0|-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 15 15 12 13 14 18 20 19 21 22 3 3 3 13 13 14 4 4 4 12 12 15 5 5 5 12 12 16 1 1 1 2 2 13 2 2 2 14 14 19 1 1 1 18 18 20 6 6 6 17 17 21 8 8 8 16 16 32 7 7 7 17 17 22 9 9 9 18 18 23 10 10 10 20 20 38 11 11 21 1 2 3 4 5 6 7 8 9 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 17 16 35 36 37 40 41 42 44 45 13 14 24 14 24 24 12 15 25 15 25 25 12 16 26 16 26 26 2 13 27 13 27 27 14 19 28 19 28 28 18 20 29 20 29 29 17 21 30 21 30 30 16 32 33 32 33 33 17 22 31 22 31 31 18 23 34 23 34 34 20 38 39 38 39 39 21 43 43 99.3546 111.1852 107.9164 111.5881 107.1594 110.0295 110.1828 109.5879 106.4995 106.7662 111.9236 106.1808 110.0027 111.3151 108.5451 108.8242 107.931 110.7963 110.6052 108.4478 109.6279 109.388 110.4652 107.6191 110.814 109.8282 108.1983 109.9174 106.8258 110.7424 107.7753 110.1577 111.3669 109.9109 108.1322 104.205 108.8974 116.5199 109.6611 109.0997 107.4042 113.188 106.5693 115.5904 105.9795 107.5153 107.8421 111.8419 110.9653 112.0949 108.466 105.6077 110.6841 111.7493 106.4713 109.0277 109.6449 109.2161 111.2483 110.5447 103.5423 115.1601 107.0027 108.5892 107.4855 109.948 110.0018 116.4841 107.0321 105.7669 111.4424 108.4871 105.8625 110.0023 111.465 109.4564 118.8148 122.7049 117.8738 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 17 17 17 15 15 15 16 16 16 15 15 15 35 35 35 36 36 36 37 37 37 40 40 40 41 41 41 42 42 42 44 44 44 45 45 45 3 3 3 14 14 14 24 24 24 3 3 3 13 13 13 24 24 24 4 4 4 12 12 12 25 25 25 5 5 5 12 12 12 26 26 26 2 2 2 14 14 14 28 28 28 1 1 1 20 20 20 29 29 29 1 1 1 18 18 18 29 29 29 6 6 6 17 17 17 30 30 30 7 7 7 17 17 17 31 31 31 9 9 18 18 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 15 15 15 17 17 17 15 15 15 16 16 16 12 12 12 13 13 13 14 14 14 18 18 18 20 20 20 19 19 19 21 21 21 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 2 13 27 18 20 29 1 13 27 14 19 28 13 14 24 12 15 25 12 16 26 17 21 30 17 22 31 16 32 33 18 23 34 20 38 39 4 15 25 4 15 25 4 15 25 5 16 26 5 16 26 5 16 26 1 2 27 1 2 27 1 2 27 2 19 28 2 19 28 2 19 28 8 32 33 8 32 33 8 32 33 6 21 30 6 21 30 6 21 30 7 22 31 7 22 31 7 22 31 9 23 34 9 23 34 9 23 34 10 38 39 10 38 39 10 38 39 11 43 11 43 11 -127.0034 113.0299 -7.2239 138.2501 -92.9421 25.0301 174.9643 -64.6937 57.5263 63.405 -172.0153 -55.6933 -56.7675 -178.4209 63.9873 -162.2494 79.152 -42.3254 51.0951 170.9889 -68.8047 169.3729 -66.9356 50.7091 -59.8163 69.446 -174.4222 -53.7262 67.9972 -172.8279 136.0652 8.3504 -107.7366 67.3417 -53.9104 -171.3054 66.91 -173.0019 -53.6283 -174.4377 -54.3497 65.0239 -54.6872 65.4009 -175.2255 -64.2681 177.1767 57.1937 173.6902 55.135 -64.848 54.1053 -64.4499 175.5672 -65.1158 176.9314 53.8556 176.5991 58.6463 -64.4295 57.075 -60.8778 176.0464 -177.6864 65.4419 -59.073 -57.3895 -174.2611 61.224 61.5419 -55.3298 -179.8447 64.8546 -58.4557 -177.979 -176.1268 60.5629 -58.9604 -51.3262 -174.6365 65.8402 53.5079 -70.03 173.7577 -73.9113 162.5508 46.3385 167.1255 43.5876 -72.6247 87.7722 -39.0011 -159.7932 -147.7608 85.4659 -35.3262 -29.6475 -156.4208 82.7871 170.482 -65.6979 52.3454 -68.255 55.5652 173.6085 49.6715 173.4916 -68.4651 -24.3896 95.9754 -142.4221 102.7408 -136.8942 -15.2917 -137.3367 -16.9716 104.6309 -6.6474 -177.9644 -129.1915 59.4914 112.0761 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.18739999999985 AuxInfo=1/0/N:23,22,19,21,20,16,18,14,12,13,17,15,11,10,8,9,7,6,5,3,4,2,1/CRV:1.3,13.1/rA:45SOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s2s14;s1;s6s17;s8s16;s7s17;s9s18;s10s20;s11s21;s12;s13;s14;s15;s16;s17;s18;s20;s19;s19;s21;s3;s4;s5;s22;s22;s6;s7;s8;s23;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.504746 0.000000 5.110287 4.061145 0.000000 3.227840 3.646409 2.989137 0.000000 5.800628 3.627156 2.935129 4.756429 0.000000 2.628034 5.006034 7.541812 5.253743 8.426125 0.000000 3.324221 4.581227 5.662275 2.831009 6.568985 4.335765 0.000000 4.947845 2.817261 6.096679 6.320996 4.215301 6.981766 6.846855 0.000000 4.103814 5.147350 8.787276 6.793318 8.466621 3.627846 5.169506 5.744675 0.000000 3.635044 5.389692 5.420919 2.597901 7.312391 4.229415 2.508018 8.106433 6.612274 0.000000 3.218443 3.099414 7.122125 5.932072 6.417243 4.203894 5.411406 3.300639 2.616445 6.653569 0.000000 4.115542 2.871073 1.434183 2.381758 2.429682 6.665314 4.653214 4.982292 7.505316 4.952790 5.877208 0.000000 2.733265 2.420677 2.433947 1.432309 3.783593 5.185245 3.648549 5.112358 6.468581 3.679698 5.101009 1.546770 0.000000 4.491998 2.438965 2.344250 3.761549 1.431901 7.113058 5.690001 3.810956 7.497703 6.218530 5.452240 1.550792 2.561600 0.000000 1.818735 1.422265 3.758416 2.399404 4.094821 4.397042 3.238506 4.098713 5.029928 4.038777 3.642991 2.517171 1.537186 2.900154 0.000000 3.898247 1.454644 3.731926 4.168049 2.345986 6.435745 5.363081 2.421116 6.226104 6.334483 4.078415 2.564265 2.942512 1.543736 2.406323 0.000000 1.819166 3.732664 6.329217 3.877164 6.853974 2.342818 2.416202 5.763802 3.109261 3.548892 3.437770 5.195859 3.910230 5.726891 2.834754 4.956671 0.000000 2.611043 4.677865 7.610904 5.249324 8.091649 1.438185 3.783398 6.371613 2.383000 4.518372 3.428598 6.526966 5.179428 6.903888 4.079699 6.013316 1.528135 0.000000 4.761528 2.325922 4.877081 5.604462 3.061125 7.090574 6.706988 1.425527 6.546708 7.648812 4.071059 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2.473903 0.000000 2.452428 3.605365 6.469722 4.203789 6.551266 3.318981 2.528578 5.245803 2.768675 4.310690 3.086121 5.190364 4.151257 5.584388 2.857883 4.631151 1.123264 2.178152 5.551906 2.163697 2.716994 3.530470 3.018640 5.185393 4.771853 6.240462 2.420873 4.401482 0.000000 3.636605 5.675879 8.486064 5.935193 8.984615 2.099370 4.009204 7.268757 2.505816 4.864332 4.256695 7.388472 6.056252 7.852097 4.986035 6.951446 2.200533 1.115992 7.668590 2.758763 2.184064 3.504292 3.537526 7.538556 6.328246 8.298772 4.895478 6.919638 2.653361 0.000000 3.764575 5.652050 7.408588 4.517654 8.262664 3.435944 1.984129 7.715955 4.320988 3.197216 5.454243 6.392525 5.172781 7.267805 4.483911 6.697864 2.178882 2.786168 7.830437 1.120256 4.165014 2.206824 5.019023 6.273930 5.693036 7.889932 4.100526 6.493181 2.545585 2.505616 0.000000 4.693149 2.507055 4.975252 5.792365 3.641259 6.906309 7.083877 2.076103 6.736179 7.712285 4.175208 4.226229 4.387092 2.912813 3.887212 2.198810 6.065111 6.708195 1.105166 7.178335 6.170897 7.674819 4.689889 4.952205 4.362790 2.666191 4.513153 3.115906 5.900903 7.755179 8.100071 0.000000 5.807380 3.322042 5.125447 6.285443 2.791514 8.184776 7.514945 2.007978 7.525391 8.498977 5.076157 4.331849 4.998737 2.839163 4.548968 2.193874 6.906146 7.755462 1.108876 7.902629 7.248824 8.593247 5.869774 4.735505 5.284283 2.990028 4.817448 2.609465 6.495364 8.712175 8.758808 1.821100 0.000000 3.964458 5.476316 8.998213 7.068754 9.074723 2.637167 5.894215 6.384100 2.021037 6.593323 3.119677 7.902066 6.660611 7.898726 5.419867 6.784518 3.514989 2.200030 6.985603 4.766464 1.116119 5.348040 2.192044 8.299545 6.704664 8.126819 5.638382 6.974098 3.793945 2.580369 4.901135 6.850908 8.055763 0.000000 5.320750 4.679676 0.985443 2.700868 3.786012 7.594595 5.440262 6.910530 9.077623 4.950189 7.641640 1.994840 2.640423 3.233273 4.099255 4.509769 6.399617 7.716753 5.756848 6.203369 8.389368 6.016945 7.653915 2.340379 2.780256 3.391148 4.476560 4.879407 6.617236 8.518875 7.214206 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1.13972 0.22532 0.50707 0.39593 1.13227 0.85954 0.93795 0.91253 1.10668 1.27534 1.08577 0.32701 0.46634 0.34214 1.13226 0.85953 0.93633 0.90510 0.98596 1.20121 1.28155 0.18511 0.44561 0.51074 1.13228 0.85954 0.94143 0.89606 1.00485 1.34064 1.11643 0.22300 0.53473 0.39578 1.13228 0.85953 0.94086 0.89897 1.15911 1.28494 1.01842 0.38958 0.49572 0.26065 1.13225 0.85962 0.93449 0.90004 1.11173 1.08244 1.27800 0.36568 0.30879 0.51039 1.13243 0.85926 0.96908 0.85490 1.14174 1.16969 1.09846 0.33047 0.40668 0.23583 1.17442 0.81395 0.74126 0.57057 0.82319 0.93801 0.79708 0.11195 0.20115 0.02440 1.17442 0.81398 0.74417 0.54053 0.89632 0.77414 0.89135 0.10437 -0.00869 0.18185 1.17441 0.81402 0.74328 0.55844 0.77233 0.90889 0.88198 0.04655 0.11011 0.12258 1.17441 0.81390 0.73319 0.74281 0.84807 0.82940 0.89528 0.06994 0.19316 0.12128 1.17445 0.81388 0.75054 0.55050 0.72165 0.94686 0.88528 0.03426 0.12106 0.06083 1.17432 0.81390 0.71574 0.71489 0.84820 0.86383 0.92027 0.06911 0.05481 0.29135 1.17447 0.81395 0.74420 0.57593 0.92536 0.88505 0.73021 0.21730 0.10978 -0.03937 1.17436 0.81415 0.74523 0.61539 0.88203 0.89287 0.83005 0.17195 0.12644 0.13704 1.17441 0.81399 0.74145 0.53413 0.80143 0.86181 0.89495 0.11690 0.11806 0.07230 1.17442 0.81398 0.74934 0.55462 0.92923 0.87610 0.76414 0.14299 0.10555 0.04395 1.17438 0.81421 0.74705 0.59896 0.77040 0.96659 0.86280 0.08558 0.23251 0.10196 1.17460 0.81383 0.79761 0.48052 0.81285 0.83409 0.85039 0.07885 0.16991 0.09079 0.50881 0.22912 0.50826 0.21768 0.51022 0.24346 0.50665 0.20820 0.50887 0.23902 0.49764 0.18675 0.51100 0.22898 0.51212 0.25842 0.51473 0.29199 0.51092 0.25391 0.51006 0.26243 0.48513 0.15445 0.44476 0.13142 0.48459 0.15376 0.51911 0.27070 0.50512 0.21631 0.48830 0.15035 0.45620 0.18485 0.47257 0.14932 0.51523 0.26252 0.46568 0.17103 0.47386 0.15669 -3.6141 1.7371 5.5921 6.8812 -128.7299 -145.6573 -163.7929 6.9733 1.3265 -6.1027 17.3301 0.4027 -17.7329 6.9733 1.3265 -6.1027 -93.0866 -14.7252 110.4093 -33.2879 -0.0824 98.0274 -24.1623 41.9033 63.2032 -10.9840 -5203.9455 -2103.2974 -2378.9921 406.3684 -147.6436 316.4999 -704.1524 112.7440 -903.1560 -1186.5948 -1477.1443 -787.1765 -227.7541 32.5826 191.5652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.18739999999985 AuxInfo=1/0/N:23,22,19,21,20,16,18,14,12,13,17,15,11,10,8,9,7,6,5,3,4,2,1/CRV:1.3,13.1/rA:45SOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s2s14;s1;s6s17;s8s16;s7s17;s9s18;s10s20;s11s21;s12;s13;s14;s15;s16;s17;s18;s20;s19;s19;s21;s3;s4;s5;s22;s22;s6;s7;s8;s23;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.689691 0.000000 5.306957 4.189938 0.000000 3.225124 3.746179 2.957078 0.000000 6.025749 3.729639 2.872693 4.891468 0.000000 2.959780 5.367831 8.168524 5.654650 8.877037 0.000000 3.576671 5.048686 5.599717 2.869858 6.909190 4.547922 0.000000 5.138300 2.845188 6.220159 6.415839 4.327761 7.134065 7.292420 0.000000 4.080784 4.796422 8.168474 6.270831 7.806753 3.735946 4.894499 5.267063 0.000000 3.508962 5.506644 5.495775 2.697783 7.527333 4.548477 2.689257 8.243275 6.530478 0.000000 3.517025 3.142018 7.237907 6.052150 6.434453 4.377870 5.928368 3.121833 2.660826 6.890200 0.000000 4.197672 2.881600 1.466162 2.430336 2.469482 7.070344 4.748676 4.977360 6.750303 5.080825 5.832529 0.000000 2.824874 2.453784 2.489187 1.467641 3.828526 5.688492 3.837182 5.147174 5.986264 3.775646 5.185376 1.537307 0.000000 4.643435 2.458154 2.407045 3.810354 1.461979 7.544751 5.935250 3.871635 6.876623 6.316482 5.441157 1.543646 2.543885 0.000000 1.883609 1.450695 3.814800 2.477044 4.209708 4.698067 3.644121 4.114545 4.530323 4.165792 3.677452 2.497676 1.541273 2.905664 0.000000 4.077824 1.494404 3.780091 4.249929 2.424283 6.755497 5.742124 2.458283 5.617564 6.477808 4.027129 2.524392 2.944708 1.541309 2.429952 0.000000 1.908332 3.930974 6.286313 3.762836 6.970690 2.425838 2.491416 5.942967 3.015182 3.522124 3.822896 5.104394 3.905427 5.767024 2.891067 5.065683 0.000000 2.781686 4.811457 7.711728 5.256149 8.162932 1.469138 3.808708 6.372018 2.428476 4.655817 3.638797 6.482270 5.275583 6.949713 4.097437 6.036388 1.532021 0.000000 5.037715 2.385874 5.012382 5.716200 3.055986 7.488730 7.130397 1.459208 6.118686 7.814098 4.049048 3.934860 4.342210 2.611109 3.705160 1.528973 6.114562 6.825935 0.000000 2.894726 5.012610 6.366401 3.501792 7.573344 3.140534 1.466789 7.265767 4.277378 2.521902 5.363480 5.418626 4.208514 6.418579 3.707027 6.023474 1.551270 2.608941 7.260108 0.000000 3.293110 4.543332 8.078840 6.034440 7.983039 2.510217 4.918914 5.422134 1.449590 5.962086 2.419311 6.722105 5.707808 6.857113 4.279434 5.674815 2.565645 1.560918 6.157583 3.961010 0.000000 3.168744 5.589998 6.516896 3.597942 8.154195 3.290343 2.495587 8.123813 5.544155 1.482587 6.258333 5.819819 4.433060 6.893958 4.296577 6.722807 2.633850 3.451064 7.956064 1.568863 4.902440 0.000000 2.891657 3.524314 7.454791 5.838002 7.118897 3.165740 5.481897 4.251220 2.449027 6.186364 1.265414 6.104089 5.161335 5.959492 3.695419 4.715196 3.110975 2.637003 4.968165 4.647522 1.540393 5.393041 0.000000 4.524664 3.308480 2.122507 2.617312 2.668550 7.215195 4.373431 5.112642 6.474692 5.256660 5.907324 1.113078 2.165807 2.174993 2.761631 2.788936 5.022878 6.432506 4.250991 5.257717 6.669682 5.898314 6.240597 0.000000 2.971973 2.714261 2.700763 2.128257 4.191341 5.829311 4.627682 5.440524 6.599949 3.938465 5.505432 2.176830 1.109008 2.827748 2.177215 3.364516 4.438835 5.677106 4.536971 4.772842 6.108551 4.682072 5.395809 3.086540 0.000000 4.786323 2.717412 2.602828 4.156652 2.128277 7.712794 6.530093 4.208947 7.450844 6.482982 5.761672 2.166064 2.807557 1.112087 3.318386 2.186371 6.195571 7.314002 2.848218 6.864329 7.235975 7.126502 6.195297 3.083578 2.636133 0.000000 2.461504 2.124208 4.163502 2.690610 4.357649 4.842382 3.129292 4.225440 4.016591 4.380686 3.700595 2.773337 2.185213 3.303237 1.110694 2.683620 2.669863 3.937440 4.010496 3.430342 4.102654 4.379679 3.821072 2.571640 3.098085 3.993761 0.000000 4.353550 2.131812 4.113328 4.352381 2.664064 6.839404 5.405629 2.640777 5.198896 6.594827 4.038977 2.772918 3.301533 2.182635 2.643871 1.111507 4.921018 5.911078 2.164572 5.834317 5.528685 6.753724 4.802135 2.574141 4.000762 3.104937 2.412153 0.000000 2.462873 3.679190 6.094242 3.843536 6.448743 3.347938 2.511904 5.385359 2.527454 4.212429 3.519254 4.802742 3.878085 5.391493 2.721735 4.572737 1.105087 2.121427 5.632299 2.158593 2.620548 3.518096 3.148897 4.528652 4.615814 5.989212 2.114515 4.217203 0.000000 3.777645 5.734810 8.422006 5.854201 8.901214 2.135957 3.881775 7.164091 2.532041 5.062730 4.424857 7.201624 6.058847 7.763253 4.934034 6.851615 2.158984 1.111491 7.683198 2.748781 2.146031 3.742138 3.530793 7.014522 6.562352 8.218551 4.583126 6.585831 2.521872 0.000000 3.817798 5.925075 7.385926 4.536718 8.499687 3.269093 2.033468 7.961683 4.247716 3.346673 5.825846 6.417987 5.276766 7.400084 4.681187 6.908522 2.152591 2.660234 8.097523 1.106184 4.063628 2.188934 5.062969 6.152275 5.874029 7.900276 4.270133 6.615246 2.611888 2.340081 0.000000 5.098633 2.590283 5.144758 5.936373 3.488438 7.570453 7.592389 2.137213 6.674483 7.909807 4.371648 4.233806 4.484959 2.869933 3.989892 2.163855 6.450798 7.112638 1.111795 7.599873 6.484297 8.102973 5.148584 4.794443 4.402694 2.658752 4.553677 3.080869 6.142658 8.062088 8.496288 0.000000 6.042974 3.363244 5.211338 6.348726 2.743829 8.530632 7.833141 2.062280 6.932707 8.629440 4.990120 4.294129 5.017244 2.863051 4.559582 2.163870 7.031319 7.797210 1.101152 8.108971 7.113989 8.852789 5.984690 4.504654 5.263181 3.178734 4.742878 2.531326 6.459321 8.601586 8.934871 1.804025 0.000000 4.181294 5.507450 9.141384 7.061053 9.016649 2.673840 5.849097 6.163040 2.111468 6.742355 3.050253 7.797956 6.743146 7.881399 5.331773 6.664967 3.499291 2.169589 7.008650 4.762224 1.117498 5.564269 2.134736 7.778881 7.062649 8.199634 5.213576 6.558882 3.677702 2.496427 4.710397 7.266928 7.974084 0.000000 5.393137 4.740254 0.991242 2.572628 3.771970 8.112279 5.176786 6.967603 8.329555 4.953932 7.670924 2.006579 2.636004 3.275421 4.075624 4.510296 6.202539 7.685161 5.846012 6.041095 8.231533 6.095609 7.764362 2.397640 2.917476 3.509498 4.338431 4.729266 6.076549 8.320133 7.033315 6.008220 6.102256 9.295875 0.000000 2.967419 4.157794 3.758068 1.016755 5.774876 5.110115 2.799097 6.940874 6.330349 1.781413 6.198400 3.320617 2.070227 4.586401 2.857322 4.927343 3.536409 4.941201 6.318634 3.099376 5.901218 2.806826 5.780026 3.613694 2.345670 4.774487 3.209361 5.115213 3.904201 5.550154 4.154556 6.429732 7.052277 6.847757 3.326983 0.000000 6.510221 4.434013 2.419168 4.921237 0.992620 9.414045 7.147802 5.301344 8.571757 7.589245 7.293212 2.556008 4.023626 1.994736 4.721189 3.277821 7.473687 8.755379 3.990085 7.909924 8.711816 8.375816 7.892339 2.809323 4.316321 2.426870 4.903529 3.526508 7.010909 9.480923 8.863195 4.291741 3.680918 9.764388 3.298245 5.815603 0.000000 4.226936 6.682257 7.454416 4.524530 9.189379 3.748024 3.053530 9.167120 6.164475 2.111987 7.160037 6.828565 5.483896 7.960085 5.380032 7.800806 3.460632 4.013705 9.041876 2.207007 5.552977 1.105775 6.231276 6.847044 5.733006 8.206396 5.384154 7.781610 4.314680 4.049280 2.320291 9.203607 9.932701 6.086624 6.949257 3.725950 9.379386 0.000000 2.765044 5.378439 6.753430 3.990311 8.268567 2.643863 3.367000 7.888409 5.473834 2.072614 5.884084 6.016860 4.523558 6.914958 4.261242 6.663052 2.677030 3.204666 7.759631 2.220375 4.575385 1.098720 4.907038 6.254593 4.565327 7.012615 4.557499 6.835092 3.723785 3.719175 2.843469 7.783226 8.728353 5.133366 6.447177 3.141961 8.544008 1.799803 0.000000 3.904603 6.197072 9.148690 6.640445 9.768153 0.990363 5.379195 7.732039 3.990580 5.421779 4.799691 8.030430 6.664706 8.447968 5.623565 7.580597 3.293621 2.033681 8.210903 3.954441 2.759777 4.093158 3.561721 8.158233 6.789382 8.607817 5.731916 7.645594 4.115155 2.363575 3.869633 8.283096 9.258298 2.507838 9.101944 6.085860 10.338763 4.366103 3.452266 0.000000 3.229916 4.375687 4.596836 1.892792 6.015842 4.859649 1.008332 6.765937 5.179203 2.519789 5.762861 3.777832 2.892962 5.027120 2.941886 4.991013 2.694380 4.183982 6.437042 2.046648 5.147895 2.769846 5.428318 3.474259 3.724852 5.599605 2.543649 4.741454 2.663493 4.485719 2.894562 6.860858 7.111260 6.154335 4.195091 2.017516 6.209014 3.542938 3.498649 5.774443 0.000000 4.369034 2.434851 6.305359 6.069218 4.824382 6.190288 6.755553 0.996721 4.491639 7.636980 2.172545 4.986917 4.856349 4.088785 3.638716 2.604480 5.167642 5.479472 2.024337 6.565794 4.500524 7.397638 3.268254 5.159368 5.122696 4.378505 3.804420 2.827589 4.700995 6.308418 7.237182 2.466791 2.897925 5.219993 6.968590 6.476351 5.761528 8.423999 7.097336 6.761747 6.298583 0.000000 2.863732 3.757860 7.619512 6.018991 7.464750 3.012628 5.936683 4.711278 3.462372 6.158948 2.082500 6.372467 5.300743 6.205160 3.987242 5.092964 3.529177 3.017114 5.277247 4.968551 2.277934 5.402614 1.105976 6.682609 5.309917 6.248344 4.379597 5.394072 3.850245 4.018413 5.459428 5.224258 6.349823 2.571348 7.932493 5.828050 8.190336 6.239088 4.718978 3.370356 5.828826 3.720554 0.000000 4.204957 4.330812 7.890890 6.327946 7.206688 4.404946 5.328037 4.378187 1.002593 6.961419 2.035548 6.436499 5.839833 6.363828 4.332502 4.997264 3.504890 3.171212 5.337580 4.869761 1.982934 6.128052 2.318047 6.170910 6.454069 6.954739 3.833450 4.560180 2.868579 3.466549 4.999953 5.947609 6.104355 2.668659 8.162249 6.510202 8.033056 6.856250 6.029394 4.724263 5.449666 3.657151 3.418614 0.000000 4.257023 6.060374 5.600609 2.852156 7.730543 5.239445 2.466954 8.743135 6.903485 0.993019 7.489253 5.277784 4.165414 6.641743 4.652308 6.879104 3.979878 5.175550 8.293903 2.730254 6.508807 2.008366 6.852414 5.290695 4.491167 6.916582 4.679581 6.874016 4.508395 5.420175 3.390966 8.483040 9.035244 7.320788 4.933454 2.159225 7.727222 2.306974 2.879224 6.083901 2.402558 8.192619 6.939373 7.354893 0.000000 0.2926283 0.1945541 0.1298930 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= 273 273 273 273 273 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 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= 17391 NPrTT= 87284 LenC2= 15160 LenP2D= 46518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.79D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 274 274 274 274 274 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1618.69205772558 -1618.65605975920 0.035997966379 -1619.06838481916 -0.412325059964 -1619.08166436283 -0.013279543662 -1619.13612747063 -0.054463107808 -1619.13951081209 -0.003383341453 -1619.13964066452 -0.000129852435 -1619.13966519138 -0.000024526854 -1619.13961353314 0.000051658238 -1619.13961370034 -0.000000167198 -1619.13961430968 -0.000000609343 -1619.13961463741 -0.000000327733 -1619.13961471276 -0.000000075352 -1619.13961471394 -0.000000001172 -1619.13961471398 -0.000000000041 -1619.13961471405 -0.000000000073 -1619.13961471 16 1.614013479710e+03 -8.883576064093e+03 3.115458448634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42189224e+00 6.83436992e-01 2.20011030e+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 39 40 41 42 43 44 45 16 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003339156 -0.009096529 0.027024573 -0.000970180 -0.016272469 -0.009390017 0.018572469 -0.000505368 0.018327244 -0.010205377 0.016559257 0.022403590 0.022400826 0.002866507 -0.013076057 -0.005241059 -0.005575367 0.024586063 0.028539278 0.017705352 -0.009596951 -0.020101283 -0.001892422 -0.019225454 0.001319605 0.011681438 -0.025854795 0.019613268 0.008702518 0.020765235 0.047946752 -0.003298241 -0.066085608 -0.012147569 -0.017926841 -0.001549964 0.013524325 0.002850130 -0.017677743 -0.006454309 0.009339988 -0.006138564 0.007527215 -0.004616111 0.000878930 0.009879710 -0.013726741 0.007953967 -0.018244476 0.011642669 -0.017163282 -0.009519623 0.002297054 -0.005079016 0.016510055 0.005742141 -0.006977255 -0.020085292 0.004937950 -0.010356012 -0.011774865 0.001180298 -0.000681977 -0.017715955 -0.010873823 0.013781828 -0.042145555 0.002305118 0.051863003 -0.006919394 -0.004688651 -0.005496337 0.000512916 -0.002745744 -0.008312687 -0.008682570 0.002674830 0.001743839 -0.000826168 0.001327031 0.004728198 0.004113132 -0.002610211 0.001105386 -0.002161499 -0.003550462 0.010600540 0.004943016 -0.002399693 -0.005354235 0.000969756 -0.009882105 0.003180134 0.004042752 0.001739167 0.008538141 -0.001224914 0.001179657 0.007194882 0.005219850 0.000106739 0.007149755 -0.000154207 0.003661529 0.002565609 0.002814480 0.010115740 -0.005419237 0.001805838 0.000357303 0.002086884 -0.004219646 -0.000333654 -0.002096277 -0.002850095 0.006719577 -0.007219810 -0.006903996 -0.003461006 0.001015134 -0.001681996 0.001020717 -0.003578991 -0.000104860 -0.000185680 -0.000349858 0.000530945 -0.007150479 0.003631736 -0.002817034 -0.003993746 0.004379025 -0.000973421 -0.001927366 0.001176430 0.066085608 0.013431494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1619.18485601567 -1619.18486888230 -0.000012866632 -1619.18486795631 0.000000925988 -1619.18486914554 -0.000001189225 -1619.18486921910 -0.000000073560 -1619.18486922853 -0.000000009435 -1619.18486922903 -0.000000000495 -1619.18486922913 -0.000000000100 -1619.18486923 8 1.612692215958e+03 -8.783786161990e+03 3.066185562952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.109652 -18.802453 -18.798834 -18.790751 -18.790103 -18.786265 -18.778544 -18.778281 -18.766217 -18.765888 -18.734243 -10.010217 -9.998374 -9.996424 -9.986275 -9.977877 -9.977486 -9.970388 -9.965196 -9.964335 -9.960810 -9.960391 -9.934062 -7.710758 -5.733541 -5.728951 -5.720676 -0.989308 -0.975235 -0.971430 -0.967674 -0.955479 -0.944328 -0.943876 -0.930477 -0.928507 -0.902351 -0.776182 -0.734230 -0.728851 -0.702750 -0.679539 -0.652683 -0.624280 -0.598429 -0.583243 -0.562844 -0.550722 -0.545631 -0.535394 -0.501986 -0.498073 -0.484278 -0.479718 -0.478636 -0.470485 -0.464374 -0.452231 -0.446734 -0.441350 -0.436983 -0.425133 -0.415793 -0.407799 -0.402219 -0.397423 -0.390317 -0.383014 -0.379865 -0.366673 -0.358875 -0.349777 -0.347382 -0.343461 -0.329191 -0.326128 -0.314627 -0.311969 -0.309606 -0.307671 -0.296882 -0.292769 -0.281028 -0.272097 -0.264556 -0.256747 -0.255475 -0.246247 -0.244459 -0.236592 -0.236194 -0.228409 -0.227367 -0.222712 -0.200859 -0.095186 -0.028838 -0.023111 -0.005045 0.008749 0.017289 0.041351 0.052531 0.057765 0.063405 0.069761 0.082079 0.086172 0.089289 0.093615 0.099223 0.102510 0.107962 0.108654 0.120437 0.123283 0.129681 0.131938 0.136865 0.141488 0.143567 0.148662 0.151743 0.158132 0.161208 0.166066 0.171064 0.175987 0.185659 0.190488 0.193829 0.198533 0.205632 0.210977 0.217341 0.223665 0.239627 0.243074 0.251261 0.268025 0.272404 0.284441 0.294746 0.298906 0.306404 0.313807 0.323965 0.327772 0.333676 0.342596 0.351165 0.354392 0.359265 0.366423 0.373009 0.379956 0.387686 0.390741 0.394731 0.400358 0.402022 0.413684 0.420939 0.429215 0.438295 0.442996 0.455280 0.460411 0.468079 0.483456 0.491184 0.498986 0.513798 0.536951 0.543456 0.549242 0.569660 0.595192 0.606978 0.625199 0.630936 0.636905 0.646349 0.665341 0.666109 0.676012 0.696202 0.722008 0.731184 0.735294 0.738005 0.754551 0.769782 0.780083 0.788878 0.807963 0.809885 0.816043 0.843043 0.846318 0.847954 0.865706 0.871030 0.877810 0.884365 0.899317 0.900866 0.908181 0.913471 0.918039 0.934824 0.935734 0.942158 0.969463 0.980749 0.989426 0.995079 0.999419 1.008007 1.019882 1.026777 1.039213 1.049368 1.056223 1.068879 1.096685 1.103459 1.116545 1.121121 1.135248 1.158315 1.176350 1.192015 1.199326 1.215940 1.230594 1.265071 1.279430 1.286161 1.293816 1.334787 1.349255 1.385507 1.411729 1.475300 1.586717 1.616218 1.655203 1.697274 1.708355 1.728642 1.738629 1.748603 1.776376 1.797578 5.151444 5.294520 5.318132 7.573105 22.373747 22.402566 22.470094 22.501716 22.523206 22.560315 22.572350 22.608669 22.614920 22.626640 22.649260 22.670612 41.435249 41.465149 41.472468 41.483843 41.517811 41.522392 41.528909 41.539626 41.546939 41.563114 191.835231 121.095771 29.118347 29.118894 29.117367 29.116758 29.117890 29.118210 29.118051 29.118129 29.118082 29.118682 15.956152 15.957536 15.959210 15.957839 15.957930 15.959772 15.957613 15.958231 15.959344 15.957317 15.955831 15.958413 18.392730 17.453260 17.460764 17.470851 2.495618 2.320410 2.522840 2.453930 2.490546 2.684612 2.560037 2.615286 2.658713 2.551457 1.764934 1.830038 1.765847 1.730663 1.880248 1.708079 1.798208 1.743098 1.784682 1.723661 1.800428 1.349769 1.523543 1.545830 1.525534 1.405181 1.581498 1.318337 1.570174 1.723785 1.481296 1.564438 1.380244 1.628303 1.709240 1.601671 1.586479 1.682377 1.548216 1.493000 1.788586 1.901731 1.550476 1.574291 1.819992 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0.86177 0.06081 0.11574 0.04902 1.17441 0.81390 0.71708 0.71303 0.85440 0.83212 0.90729 0.11201 0.09383 0.21613 1.17449 0.81397 0.74180 0.58404 0.88298 0.88262 0.76356 0.16574 0.11791 0.00967 1.17437 0.81417 0.74204 0.62501 0.84402 0.88590 0.86823 0.12469 0.13039 0.16045 1.17447 0.81400 0.74025 0.56036 0.81662 0.83322 0.88217 0.12294 0.08964 0.07134 1.17443 0.81402 0.74589 0.56696 0.92419 0.85706 0.77888 0.12576 0.08864 0.05449 1.17445 0.81421 0.74681 0.62039 0.73643 0.98754 0.84856 0.06827 0.24291 0.09854 1.17470 0.81390 0.80099 0.47529 0.75594 0.85417 0.84306 0.07866 0.16866 0.10125 0.51039 0.26089 0.51005 0.23127 0.51105 0.26583 0.51032 0.23847 0.51082 0.25457 0.50292 0.17821 0.51225 0.23891 0.51621 0.26091 0.51170 0.30087 0.51194 0.24606 0.50861 0.27513 0.47913 0.15523 0.44516 0.14585 0.47891 0.15543 0.51674 0.26982 0.51117 0.21912 0.48576 0.15819 0.46217 0.18056 0.47120 0.14679 0.50825 0.26303 0.46518 0.16387 0.47908 0.15257 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 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.229523 -0.241799 -0.458177 -0.521750 -0.456126 -0.445345 -0.456068 -0.455507 -0.453680 -0.468227 -0.246342 -0.162312 -0.073719 -0.092956 -0.383726 -0.052950 -0.434194 -0.136772 -0.369272 -0.105006 -0.130331 -0.338094 -0.066626 0.228720 0.258679 0.223127 0.251218 0.234612 0.318867 0.248843 0.222876 0.187437 0.242006 0.216268 0.365636 0.408991 0.365658 0.213441 0.269708 0.356055 0.357272 0.382014 0.228719 0.370956 0.368351 0.00000 -1.94204512e+00 9.02100424e-01 1.79245092e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9362 2.2929 4.5560 7.0979 -123.8763 -150.4365 -163.4042 8.4445 4.3087 -3.0373 22.0294 -4.5308 -17.4986 8.4445 4.3087 -3.0373 -184.2411 5.6034 90.3074 -29.5178 0.7748 51.9049 -24.7804 49.9238 77.8545 -29.2652 -5112.3634 -2390.7260 -2485.4338 461.3099 106.9118 380.5020 -780.7520 167.3382 -897.5521 -1214.0632 -1465.6895 -799.7849 -222.7737 72.0536 191.9011 0 -1619.1848692 9.486E-9 2.412E-5 16.3783212,-3.3685585,-13.0097628,6.2782449,3.2034394,-2.2581301 C01 [X(C12H22O10S1)] -1.9420451 0.9021004 1.7924509 @ 0.000014233 -0.000026860 0.000019727 0.000011953 -0.000006689 0.000011613 -0.000011888 0.000009659 0.000000073 0.000067057 0.000007592 -0.000012988 -0.000007734 0.000010589 0.000007738 -0.000019763 -0.000017662 -0.000005811 -0.000047187 -0.000065416 0.000004320 -0.000005963 0.000000158 0.000014058 -0.000000208 -0.000032643 0.000038007 0.000016189 0.000028847 -0.000020041 0.000039652 -0.000061893 -0.000036844 0.000033202 0.000046823 -0.000023134 -0.000070271 -0.000007855 0.000020487 -0.000000023 -0.000017705 -0.000001607 -0.000021986 -0.000019854 -0.000027266 0.000010054 -0.000006282 -0.000024748 -0.000007864 0.000020640 -0.000060210 0.000004156 0.000042739 0.000047733 0.000001218 -0.000003383 0.000000108 0.000018426 0.000059935 0.000009438 -0.000050781 -0.000036575 -0.000067310 0.000010726 -0.000054686 0.000005975 0.000002978 0.000066386 0.000041373 0.000001666 -0.000004192 0.000015196 0.000033603 0.000011999 0.000000311 0.000004840 0.000015366 0.000000221 0.000004048 -0.000002043 -0.000001370 0.000000781 0.000005568 -0.000003699 0.000005172 -0.000006566 0.000008950 -0.000013601 -0.000026855 -0.000006743 -0.000009415 -0.000003268 -0.000019942 0.000006715 0.000001164 -0.000008938 0.000010038 0.000007501 0.000004837 -0.000010565 0.000004419 0.000011975 0.000011711 -0.000008155 -0.000001321 -0.000030345 -0.000008210 0.000038697 0.000006901 0.000004803 -0.000009246 0.000005834 0.000014023 0.000002090 -0.000013162 -0.000000382 -0.000002760 0.000006940 0.000000314 0.000006192 -0.000008943 0.000027631 0.000001663 -0.000001553 0.000004608 -0.000019436 0.000004245 -0.000008859 -0.000004299 0.000009240 0.000027200 0.000004802 -0.000010327 0.000008072 0.000042130 336.18739999999985 AuxInfo=1/0/N:23,22,19,21,20,16,18,14,12,13,17,15,11,10,8,9,7,6,5,3,4,2,1/CRV:1.3,13.1/rA:45SOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s2s14;s1;s6s17;s8s16;s7s17;s9s18;s10s20;s11s21;s12;s13;s14;s15;s16;s17;s18;s20;s19;s19;s21;s3;s4;s5;s22;s22;s6;s7;s8;s23;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000196179 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H22O10S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.18739999999985 0 1 AuxInfo=1/0/N:23,22,19,21,20,16,18,14,12,13,17,15,11,10,8,9,7,6,5,3,4,2,1/CRV:1.3,13.1/rA:45SOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s2s14;s1;s6s17;s8s16;s7s17;s9s18;s10s20;s11s21;s12;s13;s14;s15;s16;s17;s18;s20;s19;s19;s21;s3;s4;s5;s22;s22;s6;s7;s8;s23;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12472.inp" -scrdir="/scratch/" chk=000196179-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 000196179 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000574 0.000123 0.058921 0.021752 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.651143e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2485.7234610153 282 652 282 95 95 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 0 336.18739999999985 AuxInfo=1/0/N:23,22,19,21,20,16,18,14,12,13,17,15,11,10,8,9,7,6,5,3,4,2,1/CRV:1.3,13.1/rA:45SOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s2s14;s1;s6s17;s8s16;s7s17;s9s18;s10s20;s11s21;s12;s13;s14;s15;s16;s17;s18;s20;s19;s19;s21;s3;s4;s5;s22;s22;s6;s7;s8;s23;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.689691 0.000000 5.306957 4.189938 0.000000 3.225125 3.746179 2.957078 0.000000 6.025749 3.729640 2.872693 4.891469 0.000000 2.959779 5.367831 8.168524 5.654650 8.877037 0.000000 3.576671 5.048685 5.599717 2.869858 6.909190 4.547921 0.000000 5.138300 2.845189 6.220160 6.415840 4.327762 7.134066 7.292421 0.000000 4.080785 4.796422 8.168474 6.270831 7.806753 3.735947 4.894499 5.267064 0.000000 3.508962 5.506644 5.495775 2.697782 7.527334 4.548476 2.689256 8.243276 6.530478 0.000000 3.517026 3.142018 7.237907 6.052151 6.434454 4.377871 5.928368 3.121833 2.660827 6.890201 0.000000 4.197673 2.881600 1.466163 2.430336 2.469482 7.070343 4.748675 4.977361 6.750302 5.080824 5.832529 0.000000 2.824874 2.453784 2.489188 1.467641 3.828526 5.688491 3.837182 5.147174 5.986264 3.775645 5.185376 1.537307 0.000000 4.643436 2.458154 2.407046 3.810355 1.461979 7.544751 5.935250 3.871635 6.876623 6.316483 5.441157 1.543647 2.543886 0.000000 1.883610 1.450694 3.814800 2.477045 4.209708 4.698067 3.644121 4.114545 4.530323 4.165792 3.677452 2.497676 1.541273 2.905664 0.000000 4.077824 1.494404 3.780091 4.249929 2.424283 6.755496 5.742124 2.458284 5.617564 6.477807 4.027130 2.524392 2.944708 1.541308 2.429951 0.000000 1.908332 3.930973 6.286312 3.762836 6.970690 2.425838 2.491416 5.942967 3.015182 3.522125 3.822896 5.104393 3.905426 5.767024 2.891067 5.065683 0.000000 2.781686 4.811457 7.711727 5.256149 8.162933 1.469137 3.808707 6.372019 2.428476 4.655817 3.638798 6.482270 5.275583 6.949713 4.097437 6.036388 1.532021 0.000000 5.037715 2.385874 5.012382 5.716200 3.055987 7.488729 7.130396 1.459208 6.118686 7.814098 4.049047 3.934860 4.342210 2.611108 3.705159 1.528972 6.114561 6.825934 0.000000 2.894726 5.012610 6.366401 3.501792 7.573344 3.140533 1.466789 7.265767 4.277377 2.521902 5.363480 5.418626 4.208514 6.418579 3.707028 6.023474 1.551270 2.608941 7.260108 0.000000 3.293110 4.543332 8.078840 6.034441 7.983040 2.510217 4.918914 5.422135 1.449590 5.962086 2.419312 6.722105 5.707808 6.857114 4.279435 5.674816 2.565646 1.560919 6.157583 3.961010 0.000000 3.168743 5.589998 6.516896 3.597941 8.154196 3.290342 2.495586 8.123814 5.544156 1.482587 6.258333 5.819819 4.433060 6.893958 4.296578 6.722807 2.633850 3.451063 7.956064 1.568863 4.902440 0.000000 2.891657 3.524313 7.454791 5.838002 7.118898 3.165740 5.481896 4.251220 2.449027 6.186364 1.265414 6.104089 5.161335 5.959492 3.695418 4.715196 3.110974 2.637003 4.968164 4.647522 1.540393 5.393041 0.000000 4.524664 3.308480 2.122507 2.617313 2.668550 7.215195 4.373431 5.112642 6.474692 5.256659 5.907325 1.113077 2.165806 2.174993 2.761631 2.788936 5.022877 6.432506 4.250991 5.257717 6.669682 5.898313 6.240597 0.000000 2.971973 2.714260 2.700763 2.128258 4.191341 5.829311 4.627682 5.440524 6.599949 3.938465 5.505431 2.176831 1.109008 2.827748 2.177215 3.364515 4.438835 5.677106 4.536970 4.772842 6.108551 4.682072 5.395809 3.086540 0.000000 4.786323 2.717412 2.602828 4.156653 2.128278 7.712794 6.530093 4.208948 7.450844 6.482982 5.761672 2.166064 2.807557 1.112087 3.318386 2.186371 6.195570 7.314002 2.848218 6.864329 7.235975 7.126502 6.195296 3.083578 2.636133 0.000000 2.461504 2.124207 4.163503 2.690611 4.357650 4.842381 3.129292 4.225441 4.016591 4.380685 3.700595 2.773337 2.185213 3.303237 1.110693 2.683620 2.669862 3.937440 4.010496 3.430342 4.102654 4.379679 3.821071 2.571640 3.098085 3.993760 0.000000 4.353550 2.131812 4.113328 4.352382 2.664065 6.839404 5.405629 2.640778 5.198896 6.594827 4.038977 2.772918 3.301533 2.182634 2.643870 1.111506 4.921017 5.911079 2.164572 5.834317 5.528686 6.753724 4.802134 2.574141 4.000761 3.104936 2.412153 0.000000 2.462873 3.679189 6.094242 3.843536 6.448743 3.347938 2.511904 5.385360 2.527455 4.212429 3.519255 4.802742 3.878085 5.391492 2.721735 4.572736 1.105086 2.121428 5.632298 2.158592 2.620549 3.518096 3.148897 4.528651 4.615814 5.989211 2.114514 4.217203 0.000000 3.777645 5.734810 8.422006 5.854201 8.901214 2.135957 3.881774 7.164091 2.532042 5.062730 4.424858 7.201624 6.058846 7.763253 4.934035 6.851616 2.158985 1.111491 7.683198 2.748780 2.146031 3.742138 3.530793 7.014522 6.562351 8.218551 4.583126 6.585831 2.521872 0.000000 3.817798 5.925074 7.385926 4.536717 8.499687 3.269093 2.033468 7.961684 4.247717 3.346673 5.825847 6.417986 5.276766 7.400084 4.681188 6.908522 2.152592 2.660234 8.097523 1.106183 4.063628 2.188934 5.062969 6.152275 5.874029 7.900275 4.270133 6.615246 2.611888 2.340081 0.000000 5.098634 2.590284 5.144758 5.936374 3.488439 7.570453 7.592389 2.137213 6.674484 7.909807 4.371648 4.233806 4.484959 2.869933 3.989892 2.163855 6.450798 7.112639 1.111795 7.599873 6.484298 8.102974 5.148584 4.794444 4.402694 2.658752 4.553677 3.080869 6.142658 8.062088 8.496288 0.000000 6.042975 3.363245 5.211339 6.348728 2.743830 8.530632 7.833141 2.062280 6.932707 8.629441 4.990119 4.294129 5.017245 2.863051 4.559582 2.163871 7.031319 7.797210 1.101152 8.108971 7.113989 8.852789 5.984690 4.504654 5.263181 3.178734 4.742879 2.531327 6.459321 8.601586 8.934871 1.804025 0.000000 4.181294 5.507450 9.141384 7.061053 9.016649 2.673840 5.849097 6.163040 2.111468 6.742356 3.050253 7.797956 6.743146 7.881399 5.331773 6.664967 3.499291 2.169590 7.008650 4.762224 1.117498 5.564270 2.134736 7.778882 7.062649 8.199633 5.213576 6.558882 3.677702 2.496428 4.710398 7.266928 7.974084 0.000000 5.393137 4.740254 0.991242 2.572628 3.771970 8.112279 5.176786 6.967603 8.329555 4.953931 7.670924 2.006579 2.636005 3.275421 4.075624 4.510295 6.202538 7.685161 5.846011 6.041095 8.231533 6.095609 7.764362 2.397639 2.917476 3.509497 4.338431 4.729265 6.076548 8.320132 7.033315 6.008221 6.102256 9.295875 0.000000 2.967419 4.157793 3.758068 1.016755 5.774876 5.110114 2.799097 6.940875 6.330349 1.781412 6.198400 3.320617 2.070226 4.586401 2.857322 4.927343 3.536409 4.941200 6.318634 3.099377 5.901218 2.806826 5.780025 3.613694 2.345670 4.774487 3.209361 5.115213 3.904201 5.550154 4.154556 6.429733 7.052278 6.847757 3.326983 0.000000 6.510221 4.434013 2.419168 4.921238 0.992619 9.414045 7.147802 5.301345 8.571758 7.589245 7.293212 2.556009 4.023626 1.994736 4.721189 3.277821 7.473687 8.755380 3.990085 7.909924 8.711816 8.375816 7.892339 2.809323 4.316321 2.426870 4.903530 3.526507 7.010909 9.480923 8.863195 4.291741 3.680918 9.764388 3.298245 5.815603 0.000000 4.226935 6.682257 7.454415 4.524529 9.189379 3.748023 3.053529 9.167121 6.164475 2.111987 7.160037 6.828565 5.483896 7.960085 5.380033 7.800806 3.460632 4.013705 9.041876 2.207008 5.552977 1.105775 6.231276 6.847044 5.733006 8.206395 5.384153 7.781610 4.314680 4.049280 2.320291 9.203607 9.932701 6.086625 6.949256 3.725949 9.379386 0.000000 2.765043 5.378438 6.753430 3.990311 8.268567 2.643862 3.366999 7.888410 5.473834 2.072614 5.884084 6.016859 4.523557 6.914958 4.261242 6.663052 2.677030 3.204665 7.759630 2.220375 4.575384 1.098720 4.907037 6.254593 4.565327 7.012614 4.557498 6.835092 3.723784 3.719175 2.843469 7.783226 8.728353 5.133366 6.447177 3.141961 8.544007 1.799804 0.000000 3.904602 6.197071 9.148689 6.640445 9.768153 0.990364 5.379195 7.732039 3.990580 5.421779 4.799692 8.030430 6.664706 8.447968 5.623565 7.580597 3.293622 2.033681 8.210902 3.954441 2.759777 4.093158 3.561721 8.158232 6.789382 8.607817 5.731916 7.645594 4.115155 2.363575 3.869633 8.283097 9.258298 2.507839 9.101944 6.085860 10.338763 4.366103 3.452265 0.000000 3.229916 4.375687 4.596837 1.892793 6.015843 4.859649 1.008331 6.765938 5.179203 2.519789 5.762861 3.777832 2.892962 5.027120 2.941886 4.991013 2.694379 4.183982 6.437042 2.046648 5.147895 2.769845 5.428317 3.474260 3.724853 5.599605 2.543649 4.741455 2.663492 4.485719 2.894561 6.860859 7.111261 6.154335 4.195091 2.017517 6.209014 3.542937 3.498649 5.774443 0.000000 4.369035 2.434851 6.305359 6.069218 4.824382 6.190288 6.755553 0.996721 4.491639 7.636980 2.172545 4.986916 4.856349 4.088784 3.638715 2.604480 5.167642 5.479472 2.024337 6.565794 4.500525 7.397638 3.268254 5.159367 5.122695 4.378504 3.804420 2.827588 4.700995 6.308418 7.237182 2.466791 2.897925 5.219993 6.968589 6.476351 5.761528 8.423999 7.097335 6.761747 6.298583 0.000000 2.863732 3.757860 7.619512 6.018991 7.464750 3.012629 5.936683 4.711278 3.462373 6.158948 2.082500 6.372467 5.300743 6.205160 3.987242 5.092964 3.529177 3.017114 5.277247 4.968551 2.277935 5.402614 1.105976 6.682609 5.309916 6.248344 4.379596 5.394072 3.850245 4.018413 5.459428 5.224258 6.349823 2.571348 7.932492 5.828050 8.190335 6.239089 4.718977 3.370355 5.828826 3.720554 0.000000 4.204957 4.330812 7.890891 6.327946 7.206689 4.404946 5.328037 4.378187 1.002593 6.961419 2.035548 6.436498 5.839833 6.363828 4.332502 4.997264 3.504890 3.171212 5.337580 4.869761 1.982933 6.128052 2.318046 6.170910 6.454069 6.954739 3.833450 4.560180 2.868579 3.466549 4.999953 5.947609 6.104356 2.668658 8.162248 6.510202 8.033056 6.856250 6.029394 4.724263 5.449666 3.657151 3.418614 0.000000 4.257023 6.060374 5.600609 2.852156 7.730543 5.239445 2.466953 8.743135 6.903485 0.993019 7.489254 5.277784 4.165414 6.641743 4.652309 6.879103 3.979878 5.175550 8.293902 2.730254 6.508807 2.008366 6.852413 5.290694 4.491167 6.916581 4.679580 6.874016 4.508395 5.420175 3.390965 8.483041 9.035245 7.320788 4.933454 2.159225 7.727222 2.306973 2.879224 6.083901 2.402558 8.192619 6.939372 7.354893 0.000000 C12H22O10S 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 0 336.18739999999985 AuxInfo=1/0/N:23,22,19,21,20,16,18,14,12,13,17,15,11,10,8,9,7,6,5,3,4,2,1/CRV:1.3,13.1/rA:45SOOOOOOOOOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s1s2s13;s2s14;s1;s6s17;s8s16;s7s17;s9s18;s10s20;s11s21;s12;s13;s14;s15;s16;s17;s18;s20;s19;s19;s21;s3;s4;s5;s22;s22;s6;s7;s8;s23;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2926283 0.1945541 0.1298930 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= 17391 NPrTT= 87284 LenC2= 15160 LenP2D= 46518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.79D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 274 274 274 274 274 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1618.75670545307 -1618.53812553700 0.218579916065 -1619.06403181769 -0.525906280683 -1619.13692364680 -0.072891829118 -1619.17319936725 -0.036275720450 -1619.18417066677 -0.010971299518 -1619.18483563227 -0.000664965500 -1619.18488073090 -0.000045098633 -1619.18488338046 -0.000002649555 -1619.18463227468 0.000251105783 -1619.18463351120 -0.000001236527 -1619.18463326238 0.000000248820 -1619.18463396813 -0.000000705748 -1619.18463404581 -0.000000077674 -1619.18463404900 -0.000000003190 -1619.18463404932 -0.000000000324 -1619.18463404932 0.000000000001 -1619.18463404937 -0.000000000052 -1619.18463405 18 1.612693327330e+03 -8.783788260322e+03 3.066186837928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490356. 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= 39903 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= 1.78D-14 1.00D-09 XBig12= 2.53D+02 8.57D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 5.75D+01 1.97D+00. 135 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.70D-01 3.65D-02. 135 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.12D-04 5.36D-04. 92 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.29D-08 8.10D-06. 6 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.02D-12 8.81D-08. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 4.39D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 640 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.579 1.005 195.799 0.867 -0.686 138.590 355.378 9.099 314.805 6.231 8.093 275.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5458.100S 2017-10-31T23:40:19.000+01:00 -88.10954 -18.80246 -18.79885 -18.79074 -18.79007 -18.78628 -18.77854 -18.77828 -18.76623 -18.76589 -18.73425 -10.01020 -9.99834 -9.99641 -9.98627 -9.97788 -9.97750 -9.97038 -9.96519 -9.96435 -9.96080 -9.96036 -9.93407 -7.71066 -5.73345 -5.72885 -5.72057 -0.98930 -0.97523 -0.97142 -0.96768 -0.95548 -0.94432 -0.94389 -0.93049 -0.92851 -0.90235 -0.77616 -0.73423 -0.72884 -0.70275 -0.67953 -0.65268 -0.62428 -0.59843 -0.58324 -0.56284 -0.55071 -0.54563 -0.53539 -0.50198 -0.49807 -0.48428 -0.47973 -0.47864 -0.47048 -0.46437 -0.45223 -0.44674 -0.44136 -0.43698 -0.42513 -0.41580 -0.40779 -0.40222 -0.39742 -0.39032 -0.38301 -0.37986 -0.36667 -0.35888 -0.34977 -0.34738 -0.34346 -0.32919 -0.32613 -0.31464 -0.31196 -0.30960 -0.30766 -0.29689 -0.29277 -0.28103 -0.27209 -0.26456 -0.25675 -0.25548 -0.24623 -0.24446 -0.23658 -0.23619 -0.22840 -0.22737 -0.22264 -0.20086 -0.09517 -0.02883 -0.02308 -0.00506 0.00875 0.01730 0.04136 0.05252 0.05777 0.06340 0.06977 0.08208 0.08617 0.08929 0.09363 0.09922 0.10252 0.10797 0.10866 0.12043 0.12328 0.12969 0.13194 0.13687 0.14149 0.14357 0.14867 0.15175 0.15814 0.16121 0.16608 0.17105 0.17599 0.18566 0.19049 0.19384 0.19854 0.20564 0.21098 0.21736 0.22366 0.23964 0.24307 0.25128 0.26801 0.27240 0.28446 0.29475 0.29887 0.30646 0.31382 0.32396 0.32778 0.33367 0.34262 0.35120 0.35440 0.35928 0.36641 0.37299 0.38001 0.38769 0.39075 0.39473 0.40037 0.40203 0.41369 0.42096 0.42926 0.43830 0.44302 0.45530 0.46042 0.46808 0.48347 0.49119 0.49896 0.51387 0.53696 0.54347 0.54925 0.56968 0.59524 0.60700 0.62521 0.63095 0.63691 0.64636 0.66538 0.66615 0.67602 0.69620 0.72200 0.73119 0.73532 0.73802 0.75457 0.76979 0.78010 0.78888 0.80798 0.80988 0.81606 0.84308 0.84633 0.84797 0.86572 0.87103 0.87781 0.88436 0.89934 0.90089 0.90819 0.91349 0.91805 0.93482 0.93574 0.94216 0.96947 0.98076 0.98944 0.99508 0.99942 1.00802 1.01989 1.02677 1.03924 1.04938 1.05622 1.06890 1.09668 1.10345 1.11655 1.12113 1.13526 1.15833 1.17635 1.19200 1.19934 1.21593 1.23059 1.26508 1.27944 1.28614 1.29382 1.33481 1.34928 1.38551 1.41173 1.47530 1.58669 1.61621 1.65519 1.69727 1.70835 1.72863 1.73863 1.74860 1.77637 1.79755 5.15152 5.29464 5.31818 7.57322 22.37375 22.40258 22.47010 22.50172 22.52322 22.56033 22.57236 22.60867 22.61492 22.62665 22.64928 22.67063 41.43524 41.46515 41.47247 41.48384 41.51781 41.52239 41.52891 41.53962 41.54694 41.56312 191.83535 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 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.229857 -0.242031 -0.458202 -0.521721 -0.456129 -0.445336 -0.456036 -0.455509 -0.453650 -0.468220 -0.246354 -0.162079 -0.074207 -0.092968 -0.383049 -0.052640 -0.434448 -0.136600 -0.369423 -0.104813 -0.130517 -0.338491 -0.066652 0.228637 0.258769 0.223001 0.250980 0.234482 0.318877 0.248796 0.222908 0.187474 0.242055 0.216281 0.365628 0.409027 0.365661 0.213521 0.269806 0.356056 0.357231 0.382007 0.228700 0.370949 0.368370 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 S O O O O O O O O O O C C C C C C C C C C C C 0.229857 -0.242031 -0.092574 -0.112694 -0.090468 -0.089279 -0.098805 -0.073502 -0.082701 -0.099850 -0.246354 0.066559 0.184562 0.130033 -0.132069 0.181842 -0.115571 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114.1814 123.3921 129.0037 143.1101 152.2951 163.6815 173.0693 186.5808 201.5962 213.3781 218.5942 233.8597 259.1705 281.1924 283.8104 292.4489 295.7975 310.9038 315.6444 328.8996 335.5507 394.9510 404.5091 407.7348 420.9162 426.9445 437.9727 452.1578 453.8222 506.1009 517.8842 543.6240 550.6234 571.9254 583.3325 597.9749 629.8320 667.0526 710.8988 725.0846 736.2431 785.0682 795.1696 823.3954 836.3507 883.1996 893.7493 925.6832 952.0079 953.2359 964.2454 978.3652 988.1999 1006.1272 1010.4344 1014.2851 1032.0674 1034.3184 1042.8467 1049.7149 1051.4321 1065.1690 1079.4354 1086.0755 1092.6250 1113.1453 1156.1921 1168.1734 1170.9608 1189.5629 1191.6146 1210.7463 1221.7512 1227.4369 1246.1722 1250.6794 1263.4777 1265.0997 1282.6086 1296.0052 1299.8827 1310.2409 1317.2171 1321.6877 1323.6537 1326.9833 1333.6367 1338.7422 1345.3359 1359.4764 1368.0095 1376.2839 1379.7264 1392.1040 1394.3357 1399.7362 1409.2477 1461.2636 1461.4821 1565.5994 2895.3810 2953.6878 2955.6312 2964.1481 2966.1873 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