Gaussian 09 GINC-KIMIK2024 CBGUSER 000195095 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 370.22510639999973 0 1 AuxInfo=1/0/N:26,27,23,24,12,13,10,11,19,15,28,21,18,17,16,14,22,20,25,2,1,7,9,6,8,3,4,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,26.1,28.1/rA:44FFO1OO1NNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6;s6;s7s10;s7s11;s6;s14;s8s15;s1s14;s16;s17s18;s3s18;s8;s9s20;s21;s21;s4s5s22;s23;s24;s2s26s27;s10;s10;s11;s11;s12;s12;s13;s13;s7;s15;s19;s23;s24;s26;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27019.inp" -scrdir="/scratch/" chk=000195095.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 000195095 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 19 19 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 21 21 22 23 23 24 24 26 26 27 27 17 28 20 25 44 25 10 11 14 12 13 37 9 16 21 22 12 29 30 13 31 32 33 34 35 36 15 17 16 38 18 19 19 20 39 22 23 24 25 26 40 27 41 28 42 28 43 1.3372 1.3326 1.2101 1.3717 0.9978 1.2041 1.4981 1.4915 1.4033 1.4957 1.4966 1.0267 1.3435 1.4292 1.4595 1.3131 1.5437 1.1159 1.1118 1.5418 1.1057 1.1194 1.1129 1.1115 1.1109 1.1128 1.4133 1.4368 1.4026 1.0925 1.4127 1.3802 1.4115 1.4707 1.0991 1.5012 1.4046 1.4059 1.492 1.396 1.093 1.3946 1.0927 1.3988 1.0911 1.4001 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 10 10 11 12 12 13 9 9 16 8 6 6 6 12 12 29 6 6 6 13 13 31 7 7 7 10 10 33 7 7 7 11 11 35 6 6 15 14 14 16 8 8 15 1 1 14 16 16 19 17 17 18 3 3 18 8 8 23 9 9 20 21 21 26 21 21 27 4 4 5 23 23 28 24 24 28 2 2 26 4 6 6 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 44 11 14 14 13 37 37 16 21 21 22 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 15 17 17 16 38 38 15 18 18 14 19 19 19 20 20 18 39 39 18 22 22 23 24 24 20 25 25 26 40 40 27 41 41 5 22 22 28 42 42 28 43 43 26 27 27 112.332 108.8822 117.9765 122.5254 111.6015 109.3446 109.404 123.2513 114.3505 122.3693 120.0538 111.0884 107.181 111.0139 110.066 110.6014 106.7382 111.5274 111.9036 106.4527 112.0432 109.3866 105.145 109.4267 107.4283 113.4221 109.4599 109.8708 107.1269 108.8476 113.4167 107.5261 110.4256 109.5661 106.9584 118.4993 125.5182 115.684 121.4834 118.9526 119.5592 121.1371 117.5432 121.3142 120.9703 115.7889 123.2299 118.1711 122.0137 119.8108 120.0818 121.5495 118.3655 124.9874 123.1561 111.8552 119.1673 119.0352 121.7931 125.2598 116.5107 118.2269 119.2301 120.3748 120.3914 119.2433 120.4381 120.3183 121.3324 109.5871 129.0802 118.2494 120.5183 121.2306 118.238 120.5862 121.1713 118.428 118.3394 123.2326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 37 37 37 12 12 12 37 37 37 16 21 9 9 21 21 9 9 16 16 8 8 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 17 17 6 6 15 15 14 14 38 38 8 8 15 15 1 1 14 14 16 16 20 20 16 16 19 19 3 3 18 18 8 8 24 24 8 8 23 23 9 9 20 20 21 21 40 40 21 21 41 41 23 23 42 42 24 24 43 43 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 9 9 16 16 16 16 21 21 21 21 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 5 22 12 29 30 12 29 30 13 31 32 13 31 32 15 17 15 17 10 33 34 10 33 34 11 35 36 11 35 36 22 22 15 18 15 18 23 24 23 24 20 25 7 33 34 7 33 34 7 33 34 7 35 36 7 35 36 7 35 36 16 38 16 38 1 19 1 19 8 18 8 18 19 20 19 20 18 39 18 39 17 39 17 39 3 22 3 22 9 25 9 25 26 40 26 40 27 41 27 41 4 5 4 5 28 42 28 42 28 43 28 43 2 27 2 27 2 26 2 26 -2.7951 177.0631 -58.3374 61.937 178.1494 87.264 -152.4616 -36.2492 58.9912 -174.6072 -60.2547 -84.7282 41.6733 156.0259 33.664 -152.9012 174.3194 -12.2458 -57.5203 -176.2691 65.5429 -178.6992 62.552 -55.636 57.555 -65.7911 176.1682 178.6993 55.3531 -62.6875 -0.3407 177.7472 -177.8845 1.2797 4.1782 -176.6576 66.6499 -112.5974 -115.2434 65.5093 -1.1485 178.2447 57.7208 175.2014 -67.4241 -60.8287 56.6518 174.0263 -178.5303 -61.0497 56.3248 -58.4789 66.6367 -175.8032 175.1961 -59.6884 57.8718 59.0097 -175.8748 -58.3146 171.8507 -7.3469 -2.2222 178.5802 9.2574 -171.9964 -177.1441 1.602 -178.9241 1.9434 0.2688 -178.8638 179.9904 -0.7746 -0.847 178.388 178.1796 -1.152 -0.6264 -179.958 0.1979 179.5506 -179.0545 0.2982 179.9424 -0.4641 -0.8349 178.7587 -178.8954 1.7209 1.5024 -177.8813 179.6359 -1.059 -1.1384 178.1667 -179.3419 0.8681 1.4314 -178.3586 92.5748 -87.5812 -87.9876 91.8564 0.241 179.7787 -179.064 0.4737 -0.8101 179.958 178.9801 -0.2517 -179.6384 0.3536 0.8274 -179.1806 179.9276 -0.0644 -0.8452 179.1628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 264 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 44 44 44 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= 20100 NPrTT= 104832 LenC2= 16512 LenP2D= 51162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00357 0.00515 0.00553 0.00767 0.00864 0.01081 0.01237 0.01364 0.01476 0.01588 0.01700 0.01753 0.01838 0.01900 0.01911 0.01981 0.02034 0.02063 0.02081 0.02090 0.02100 0.02104 0.02111 0.02116 0.02125 0.02131 0.02133 0.02243 0.02458 0.02627 0.02799 0.03921 0.04224 0.04430 0.04753 0.05419 0.05440 0.05607 0.06173 0.06366 0.07282 0.08439 0.08539 0.08668 0.08906 0.09186 0.09444 0.12011 0.12588 0.15629 0.15908 0.15990 0.15996 0.15998 0.16008 0.16100 0.16177 0.16492 0.21296 0.22003 0.22612 0.23167 0.23491 0.23745 0.23934 0.24186 0.24417 0.24735 0.24969 0.25000 0.25015 0.25058 0.25182 0.25505 0.26227 0.27068 0.27419 0.27780 0.28869 0.30862 0.31298 0.31700 0.32026 0.32294 0.32305 0.32334 0.32447 0.32522 0.32546 0.33014 0.33270 0.33416 0.33565 0.33846 0.34474 0.34523 0.34676 0.34696 0.34795 0.35246 0.37520 0.39014 0.40609 0.41362 0.41770 0.41861 0.42967 0.43849 0.44632 0.45073 0.45301 0.45877 0.46786 0.47074 0.48038 0.48544 0.50343 0.52235 0.53080 0.55578 0.58489 0.62181 0.77407 0.92300 1.03745 RFO step: Lambda=-2.45617513D-07. 1 2 3 0.00191076 0.00000166 0.00000000 0.00000114 0.00000053 0.00000053 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.67519 2.65819 2.40955 2.62940 1.88234 2.36197 2.79994 2.81466 2.63387 2.79181 2.79318 1.93904 2.59718 2.68477 2.73704 2.52327 2.92527 2.09185 2.08120 2.92580 2.07259 2.09031 2.08841 2.11411 2.11405 2.08849 2.69258 2.72906 2.67715 2.05971 2.70215 2.61358 2.68317 2.78314 2.06808 2.80172 2.67329 2.67546 2.84280 2.66402 2.06554 2.66602 2.06731 2.65713 2.06611 2.65707 2.06638 1.91077 1.93703 2.12564 2.15574 1.97367 1.97929 1.98012 2.14827 1.97535 2.15951 2.08344 1.94060 1.87149 1.93153 1.88195 1.95018 1.88476 1.91494 1.93189 1.88928 1.92964 1.89970 1.89755 1.88261 1.90649 1.97627 1.91057 1.90261 1.88475 1.90935 1.97332 1.90304 1.89058 1.90189 1.88448 2.13371 2.13625 2.01202 2.12624 2.08004 2.07548 2.12348 2.05060 2.10742 2.07527 2.04995 2.15764 2.05971 2.12703 2.09576 2.09991 2.11328 2.06977 2.15676 2.15645 1.96874 2.07426 2.10248 2.10452 2.18513 1.98555 2.11196 2.09312 2.08260 2.10725 2.09286 2.09724 2.09267 2.15264 1.93768 2.19271 2.06647 2.11977 2.09694 2.06539 2.12053 2.09702 2.07111 2.06848 2.14356 -0.08851 3.07128 -1.01961 1.03367 3.08535 1.75512 -2.47478 -0.42310 1.00025 3.13453 -1.07060 -1.76699 0.36729 2.44535 -0.18802 2.89841 2.54023 -0.65653 -1.01750 -3.09273 1.08944 2.97954 0.90430 -1.19670 1.02829 -1.08019 3.10667 -2.96917 1.20554 -0.89078 -0.07633 3.07531 -2.98800 0.09155 0.14249 -3.06115 0.82867 -2.24673 -2.30280 0.90498 0.01929 3.12576 0.99593 3.06857 -1.15652 -1.05099 1.02164 3.07974 -3.11955 -1.04692 1.01118 -0.98498 1.17309 -3.06407 -3.12061 -0.96254 1.08349 1.07941 -3.04570 -0.99968 3.09057 -0.10895 0.00049 3.08416 -0.03632 3.13334 3.05368 -0.05985 -3.14034 0.06530 0.05903 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-0.00041 0.00076 0.00054 0.00107 0.00085 -0.00105 -0.00077 -0.00133 -0.00105 0.00002 0.00047 0.00085 0.00056 0.00119 0.00079 0.00050 0.00113 0.00093 0.00063 0.00126 -0.00033 -0.00049 0.00009 -0.00052 -0.00068 -0.00010 -0.00039 -0.00055 0.00004 0.00019 0.00021 -0.00001 0.00000 -0.00080 -0.00065 -0.00059 -0.00045 0.00027 0.00050 0.00025 0.00047 -0.00032 -0.00083 -0.00054 -0.00105 0.00055 0.00068 0.00041 0.00054 0.00010 -0.00003 0.00061 0.00048 0.00083 0.00070 0.00030 0.00018 -0.00043 -0.00090 -0.00030 -0.00077 0.00022 0.00027 -0.00007 -0.00002 -0.00025 -0.00040 0.00003 -0.00011 0.00158 0.00174 0.00200 0.00215 0.00010 0.00003 0.00005 -0.00001 -0.00003 0.00002 0.00011 0.00016 -0.00003 -0.00010 0.00003 -0.00003 0.00000 0.00006 -0.00005 0.00002 2.67516 2.65833 2.40965 2.62952 1.88238 2.36193 2.80001 2.81455 2.63391 2.79243 2.79390 1.93925 2.59715 2.68476 2.73718 2.52348 2.92529 2.09185 2.08116 2.92584 2.07256 2.09032 2.08837 2.11399 2.11392 2.08847 2.69271 2.72901 2.67718 2.05968 2.70211 2.61364 2.68313 2.78315 2.06805 2.80168 2.67318 2.67552 2.84258 2.66410 2.06554 2.66602 2.06731 2.65707 2.06606 2.65708 2.06634 1.91053 1.93707 2.12541 2.15572 1.97296 1.97849 1.97929 2.14837 1.97534 2.15944 2.08335 1.94055 1.87169 1.93152 1.88168 1.95036 1.88471 1.91506 1.93198 1.88935 1.92962 1.89936 1.89762 1.88225 1.90626 1.97609 1.91091 1.90278 1.88503 1.90908 1.97316 1.90279 1.89090 1.90196 1.88479 2.13381 2.13631 2.01188 2.12623 2.08014 2.07539 2.12339 2.05067 2.10742 2.07525 2.04979 2.15783 2.05977 2.12682 2.09589 2.09976 2.11346 2.06975 2.15654 2.15642 1.96898 2.07431 2.10233 2.10460 2.18500 1.98544 2.11221 2.09310 2.08263 2.10725 2.09286 2.09713 2.09278 2.15240 1.93793 2.19269 2.06638 2.11987 2.09693 2.06526 2.12062 2.09706 2.07102 2.06839 2.14373 -0.08845 3.07148 -1.01963 1.03342 3.08515 1.75452 -2.47562 -0.42389 1.00003 3.13444 -1.07052 -1.76656 0.36785 2.44608 -0.18705 2.89958 2.54053 -0.65602 -1.01872 -3.09403 1.08808 2.98093 0.90562 -1.19546 1.02924 -1.07934 3.10739 -2.97081 1.20379 -0.89266 -0.07646 3.07490 -2.98724 0.09209 0.14356 -3.06030 0.82762 -2.24750 -2.30414 0.90393 0.01932 3.12623 0.99678 3.06913 -1.15534 -1.05020 1.02215 3.08087 -3.11863 -1.04628 1.01244 -0.98532 1.17259 -3.06399 -3.12113 -0.96322 1.08339 1.07903 -3.04625 -0.99964 3.09076 -0.10874 0.00048 3.08416 -0.03711 3.13268 3.05309 -0.06030 -3.14006 0.06580 0.05928 -3.01804 3.12940 -0.05241 -0.07386 3.02751 -3.06125 0.05778 0.05251 -3.11164 0.01630 -3.10330 -3.08582 0.07778 -3.08751 0.00207 0.01305 3.10263 3.10581 0.00126 0.01623 -3.08833 -3.10174 0.01815 -0.02671 3.09318 3.10544 -0.00515 0.03148 -3.07911 2.18657 -0.93617 -0.98810 2.17235 0.00362 -3.14121 -3.11596 0.02240 -0.01295 -3.13033 3.09772 -0.01966 -3.13640 0.01516 0.00838 -3.12324 3.14108 -0.01046 -0.02439 3.10725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000022 0.009977 0.001911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.832483e-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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 21 21 22 23 23 24 24 26 26 27 27 17 28 20 25 44 25 10 11 14 12 13 37 9 16 21 22 12 29 30 13 31 32 33 34 35 36 15 17 16 38 18 19 19 20 39 22 23 24 25 26 40 27 41 28 42 28 43 1.4157 1.4067 1.2751 1.3914 0.9961 1.2499 1.4817 1.4895 1.3938 1.4774 1.4781 1.0261 1.3744 1.4207 1.4484 1.3353 1.548 1.107 1.1013 1.5483 1.0968 1.1061 1.1051 1.1187 1.1187 1.1052 1.4249 1.4442 1.4167 1.09 1.4299 1.383 1.4199 1.4728 1.0944 1.4826 1.4146 1.4158 1.5043 1.4097 1.093 1.4108 1.094 1.4061 1.0933 1.4061 1.0935 -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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 25 10 10 11 12 12 13 9 9 16 8 6 6 6 12 12 29 6 6 6 13 13 31 7 7 7 10 10 33 7 7 7 11 11 35 6 6 15 14 14 16 8 8 15 1 1 14 16 16 19 17 17 18 3 3 18 8 8 23 9 9 20 21 21 26 21 21 27 4 4 5 23 23 28 24 24 28 2 2 26 4 6 6 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 44 11 14 14 13 37 37 16 21 21 22 12 29 30 29 30 30 13 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 15 17 17 16 38 38 15 18 18 14 19 19 19 20 20 18 39 39 18 22 22 23 24 24 20 25 25 26 40 40 27 41 41 5 22 22 28 42 42 28 43 43 26 27 27 109.4791 110.9837 121.7904 123.5147 113.083 113.4047 113.4526 123.0871 113.1793 123.7309 119.3725 111.1883 107.2283 110.6687 107.8277 111.7371 107.9888 109.718 110.6894 108.248 110.56 108.845 108.7218 107.8655 109.2339 113.2321 109.4675 109.0115 107.9885 109.3974 113.0628 109.0361 108.3222 108.9705 107.9726 122.2525 122.3983 115.2803 121.8246 119.1777 118.9162 121.6664 117.4905 120.7462 118.9045 117.4535 123.6235 118.0128 121.87 120.0781 120.3161 121.0823 118.5893 123.573 123.5555 112.8004 118.8461 120.4634 120.5804 125.1989 113.7639 121.0063 119.9271 119.3243 120.7367 119.9121 120.1628 119.9011 123.3371 111.0207 125.6331 118.4001 121.4537 120.146 118.338 121.4974 120.1501 118.6659 118.515 122.8167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 44 44 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 37 37 37 12 12 12 37 37 37 16 21 9 9 21 21 9 9 16 16 8 8 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 17 17 6 6 15 15 14 14 38 38 8 8 15 15 1 1 14 14 16 16 20 20 16 16 19 19 3 3 18 18 8 8 24 24 8 8 23 23 9 9 20 20 21 21 40 40 21 21 41 41 23 23 42 42 24 24 43 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 25 25 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 9 9 16 16 16 16 21 21 21 21 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 5 22 12 29 30 12 29 30 13 31 32 13 31 32 15 17 15 17 10 33 34 10 33 34 11 35 36 11 35 36 22 22 15 18 15 18 23 24 23 24 20 25 7 33 34 7 33 34 7 33 34 7 35 36 7 35 36 7 35 36 16 38 16 38 1 19 1 19 8 18 8 18 19 20 19 20 18 39 18 39 17 39 17 39 3 22 3 22 9 25 9 25 26 40 26 40 27 41 27 41 4 5 4 5 28 42 28 42 28 43 28 43 2 27 2 27 2 26 2 -5.0713 175.9712 -58.4195 59.2249 176.7774 100.5611 -141.7945 -24.242 57.3101 179.5954 -61.3406 -101.2411 21.0442 140.1082 -10.7725 166.0665 145.5443 -37.6166 -58.2983 -177.2006 62.4206 170.715 51.8127 -68.5661 58.9165 -61.8903 177.999 -170.1207 69.0725 -51.0382 -4.3734 176.2022 -171.1996 5.2453 8.1642 -175.3909 47.4792 -128.7282 -131.941 51.8516 1.1055 179.0928 57.0628 175.816 -66.2637 -60.2173 58.5359 176.4562 -178.7371 -59.9839 57.9363 -56.4354 67.2129 -175.5586 -178.7977 -55.1494 62.0792 61.8459 -174.5058 -57.2772 177.0767 -6.2423 0.0281 176.7092 -2.0808 179.527 174.963 -3.4292 -179.9282 3.7414 3.3823 -172.9481 179.3197 -2.9553 -4.2009 173.524 -175.4285 3.2716 2.9854 -178.3146 0.9279 -177.8042 -176.8394 4.4285 -176.9485 0.0784 0.7304 177.7574 177.9744 0.1236 0.9468 -176.904 -177.7294 1.0247 -1.5266 177.2275 177.9434 -0.2724 1.8021 -176.4136 125.1905 -53.7379 -56.7283 124.3433 0.202 -179.9796 -178.5343 1.2841 -0.7405 -179.3557 177.48 -1.1352 -179.7008 0.8741 0.4783 -178.9468 179.9709 -0.6032 -1.3946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 370.22510639999973 AuxInfo=1/0/N:26,27,23,24,12,13,10,11,19,15,28,21,18,17,16,14,22,20,25,2,1,7,9,6,8,3,4,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,26.1,28.1/rA:44FFO1OO1NNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6;s6;s7s10;s7s11;s6;s14;s8s15;s1s14;s16;s17s18;s3s18;s8;s9s20;s21;s21;s4s5s22;s23;s24;s2s26s27;s10;s10;s11;s11;s12;s12;s13;s13;s7;s15;s19;s23;s24;s26;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.781538 0.000000 5.034696 9.586000 0.000000 7.887055 8.814198 3.376464 0.000000 8.076944 8.945474 3.526547 2.247027 0.000000 2.945996 7.513112 6.514765 8.500813 8.734117 0.000000 4.559066 8.792298 8.627889 10.880875 10.659904 2.914545 0.000000 5.534124 5.535989 4.061988 4.305145 4.443519 4.882470 7.062582 0.000000 6.335411 6.216677 3.588996 3.102931 3.195503 6.112017 8.279597 1.343488 0.000000 4.328576 6.657124 7.497661 9.178409 9.251576 1.498101 2.481055 5.147239 6.464337 0.000000 2.773372 8.908972 7.300825 9.631008 9.847040 1.491482 2.471428 6.261970 7.430041 2.432083 0.000000 4.690693 7.357016 8.000461 9.916903 9.660171 2.508249 1.495653 5.885170 7.134610 1.543652 2.892126 0.000000 3.279000 9.475790 7.807091 10.338546 10.235544 2.507869 1.496610 6.893843 8.030044 2.904095 1.541825 2.474864 0.000000 2.414521 7.382943 5.129939 7.181751 7.375152 1.403290 3.895227 3.767022 4.895783 2.487150 2.538587 3.285389 3.324338 0.000000 3.653455 6.178997 4.831651 6.304675 6.475974 2.420622 4.760044 2.466383 3.709179 2.878978 3.811142 3.750476 4.516103 1.413336 0.000000 4.106170 6.411015 3.644365 4.931698 5.105056 3.714647 6.011137 1.429216 2.439936 4.272788 4.993282 5.015102 5.648364 2.456694 1.402594 0.000000 1.337168 8.588268 4.253323 6.822036 7.019382 2.525179 4.664357 4.199570 5.044246 3.810687 3.052229 4.361023 3.701550 1.436842 2.412946 2.770762 0.000000 3.606551 7.780520 2.380846 4.476548 4.663802 4.271684 6.528764 2.430152 2.822199 5.155476 5.269908 5.775410 5.874916 2.875224 2.454098 1.412693 2.418779 0.000000 2.301941 8.769128 2.875859 5.614726 5.810086 3.781543 5.921511 3.716903 4.233117 4.944672 4.431934 5.477341 5.006509 2.478529 2.808491 2.422997 1.380230 1.411526 0.000000 4.794448 8.382609 1.210098 3.222559 3.386947 5.742042 7.936667 2.853384 2.500797 6.590112 6.710818 7.159860 7.267566 4.345858 3.809566 2.522235 3.759942 1.470745 2.493914 0.000000 6.472035 4.076552 5.515465 5.304195 5.444516 5.152669 7.159258 1.459458 2.356246 5.030985 6.628097 5.822456 7.267039 4.349531 2.937352 2.531033 5.150603 3.791144 4.952395 4.309008 0.000000 6.053332 7.523497 2.388560 2.340836 2.437399 6.448844 8.641093 2.301351 1.313106 7.042360 7.615147 7.652526 8.186353 5.107680 4.186039 2.785392 4.877607 2.461851 3.783350 1.501247 3.585343 0.000000 7.406091 3.609028 6.320932 5.946423 5.636524 5.994786 7.549001 2.470031 3.015185 5.610709 7.445225 6.118844 7.859557 5.271733 3.895363 3.561960 6.110493 4.755826 5.921540 5.146864 1.404600 4.260904 0.000000 6.748255 3.607974 6.313062 5.977751 6.530843 5.077180 7.278486 2.469471 3.381177 4.911638 6.554779 5.983604 7.412732 4.529695 3.237007 3.191926 5.485122 4.475513 5.479388 5.132788 1.405899 4.532040 2.455654 0.000000 7.349822 8.398396 2.884720 1.371667 1.204128 7.934208 10.080470 3.642913 2.387282 8.523850 9.072137 9.090174 9.609129 6.581848 5.675153 4.276110 6.250484 3.842438 5.049835 2.568726 4.730847 1.491954 5.191771 5.675228 0.000000 8.453636 2.346752 7.692662 7.106122 6.868394 6.661111 8.006114 3.746941 4.311883 6.014989 8.109701 6.523081 8.522325 6.177989 4.845331 4.769386 7.190295 6.050181 7.154198 6.509037 2.415925 5.595009 1.395992 2.827189 6.450205 0.000000 7.877769 2.346853 7.685307 7.134426 7.622741 5.841223 7.744810 3.745599 4.576569 5.360998 7.292907 6.390060 8.105182 5.551849 4.328134 4.496435 6.661488 5.829628 6.788728 6.496945 2.416033 5.804996 2.827473 1.394627 6.847685 2.462453 0.000000 8.631113 1.332622 8.254395 7.601850 7.736711 6.563455 8.076333 4.203406 4.914914 5.874821 8.012967 6.628387 8.610236 6.266106 4.989460 5.110617 7.396438 6.465525 7.493324 7.050386 2.743956 6.215152 2.398717 2.398574 7.148495 1.398783 1.400146 0.000000 4.997865 6.869661 8.417615 10.003920 10.220254 2.115925 2.742727 5.997753 7.331478 1.115890 2.655279 2.193192 3.281031 3.346008 3.777455 5.176622 4.625047 6.073506 5.818812 7.514742 5.749554 7.953064 6.359672 5.388857 9.437909 6.594234 5.655007 6.244050 0.000000 4.883362 5.571789 7.268515 8.583047 8.656721 2.162143 3.453027 4.399810 5.737658 1.111774 3.414402 2.196960 3.931218 2.658358 2.457643 3.780043 4.084728 4.893337 4.994245 6.247483 4.067475 6.475451 4.595843 3.923639 7.931929 4.926959 4.299008 4.764612 1.787692 0.000000 2.153782 9.636429 6.955280 9.453212 9.792838 2.162758 3.450286 6.494250 7.556301 3.415183 1.105708 3.934548 2.208950 2.776067 4.154579 5.139458 2.791903 5.147904 4.108741 6.515657 7.047614 7.572855 7.983430 6.980245 8.982248 8.759548 7.848371 8.669584 3.644544 4.289647 0.000000 3.776903 9.011521 8.255661 10.418539 10.753191 2.103173 2.706662 6.955573 8.177405 2.628919 1.119414 3.238185 2.185436 3.382749 4.509222 5.772748 4.044534 6.173732 5.408048 7.624716 7.153694 8.456742 7.981434 6.883955 9.929245 8.496725 7.466657 8.235263 2.356793 3.640296 1.767040 0.000000 5.801482 7.050891 8.898352 10.603938 10.281316 3.463685 2.114826 6.433113 7.692252 2.183101 3.869727 1.112863 3.417077 4.263867 4.504027 5.751542 5.420817 6.649546 6.485112 7.994937 6.140981 8.339164 6.247514 6.252469 9.751990 6.428408 6.427200 6.497399 2.503570 2.538234 4.950723 4.002055 0.000000 4.496122 7.321197 7.316713 9.282765 8.833365 2.824642 2.189546 5.345377 6.507586 2.187406 3.376996 1.111522 2.827331 3.117459 3.429379 4.504451 4.043096 5.195144 4.979597 6.493987 5.411949 6.968180 5.602418 5.829251 8.356680 6.155455 6.357528 6.485857 3.111388 2.513503 4.271066 3.997470 1.789551 0.000000 2.796031 9.644938 7.086325 9.781534 9.525575 2.828023 2.189820 6.546414 7.576280 3.388480 2.192426 2.829137 1.110870 3.167244 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.22510639999973 AuxInfo=1/0/N:26,27,23,24,12,13,10,11,19,15,28,21,18,17,16,14,22,20,25,2,1,7,9,6,8,3,4,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,26.1,28.1/rA:44FFO1OO1NNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6;s6;s7s10;s7s11;s6;s14;s8s15;s1s14;s16;s17s18;s3s18;s8;s9s20;s21;s21;s4s5s22;s23;s24;s2s26s27;s10;s10;s11;s11;s12;s12;s13;s13;s7;s15;s19;s23;s24;s26;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.072289 0.000000 5.125667 9.750361 0.000000 7.792123 9.316022 3.003894 0.000000 8.406972 8.480816 3.959147 2.325904 0.000000 2.876219 7.911006 6.542026 8.616473 8.758414 0.000000 5.224512 8.352625 8.921265 10.950665 10.629817 2.865025 0.000000 5.622341 5.638566 4.138476 4.569422 4.282075 4.945500 6.876387 0.000000 6.446414 6.277589 3.658030 3.386600 2.955164 6.188923 8.150709 1.374367 0.000000 4.333582 7.009897 7.612594 9.350836 9.347245 1.481663 2.445825 5.238194 6.588539 0.000000 2.857729 9.201544 7.286560 9.656060 9.772461 1.489454 2.470215 6.228154 7.401114 2.448341 0.000000 5.271146 6.916782 8.354193 10.073984 9.727664 2.499910 1.477364 5.770327 7.095285 1.547986 2.922857 0.000000 4.124169 9.140620 8.054082 10.359419 10.139519 2.484290 1.478088 6.684001 7.858368 2.885128 1.548266 2.465691 0.000000 2.462925 7.646931 5.176211 7.236593 7.427754 1.393786 4.002664 3.787663 4.937098 2.512734 2.540398 3.437512 3.445458 0.000000 3.723905 6.405950 4.892336 6.449893 6.436288 2.468287 4.632109 2.477640 3.744286 2.944320 3.784422 3.677875 4.375253 1.424852 0.000000 4.203006 6.561605 3.712359 5.041493 5.083747 3.764787 5.977603 1.420722 2.457483 4.353723 4.979687 5.045640 5.592906 2.483158 1.416688 0.000000 1.415651 8.818404 4.274793 6.725088 7.188195 2.487006 5.069349 4.210675 5.071672 3.839959 3.093545 4.762463 4.170150 1.444156 2.423483 2.790494 0.000000 3.704863 7.931266 2.423189 4.393286 4.804237 4.293806 6.704547 2.436928 2.835631 5.235115 5.263484 6.007472 6.027834 2.900218 2.474457 1.429918 2.431328 0.000000 2.392112 8.955741 2.894322 5.444048 6.038555 3.763560 6.286580 3.727721 4.254628 4.996112 4.444192 5.860777 5.388644 2.492067 2.822732 2.442918 1.383049 1.419874 0.000000 4.897117 8.483334 1.275078 3.024591 3.616763 5.764173 8.106378 2.864089 2.502647 6.679870 6.687589 7.393743 7.398145 4.370574 3.829953 2.537239 3.774345 1.472774 2.506231 0.000000 6.568149 4.190930 5.578874 5.657807 5.127591 5.272792 6.815144 1.448377 2.356634 5.152533 6.634952 5.524603 6.932611 4.396869 2.973673 2.530128 5.179083 3.798606 4.969779 4.306079 0.000000 6.150220 7.607801 2.431831 2.387625 2.452789 6.497852 8.655374 2.339231 1.335255 7.158748 7.576718 7.756597 8.144724 5.138668 4.218097 2.806445 4.889624 2.461609 3.787530 1.482605 3.602134 0.000000 7.707641 3.700300 6.343914 6.090042 5.034679 6.324756 7.452181 2.464968 2.855569 6.108635 7.594576 6.172116 7.651871 5.513956 4.107356 3.662482 6.312073 4.828197 6.053465 5.115357 1.414643 4.157228 0.000000 6.687697 3.699539 6.440884 6.570799 6.362521 5.061828 6.611061 2.486268 3.513298 4.661668 6.514294 5.215758 6.927157 4.435251 3.137283 3.136320 5.398183 4.464899 5.435962 5.185818 1.415794 4.662827 2.458367 0.000000 7.483050 8.402020 2.971004 1.391419 1.249900 7.993590 10.100879 3.669980 2.380090 8.653291 9.037262 9.204563 9.568203 6.628617 5.713193 4.305789 6.292100 3.873119 5.091746 2.599811 4.721483 1.504343 4.976298 5.827677 0.000000 8.782427 2.419369 7.734354 7.318747 6.223106 7.057731 7.841326 3.759495 4.195200 6.559464 8.334460 6.482601 8.282086 6.455193 5.078221 4.880772 7.421330 6.139674 7.307789 6.496488 2.445087 5.517570 1.409736 2.838426 6.249380 0.000000 7.896896 2.417451 7.816014 7.728575 7.346265 5.944040 7.038279 3.774726 4.672101 5.228072 7.355575 5.570526 7.610324 5.555842 4.326151 4.497683 6.656672 5.857516 6.802596 6.553858 2.446817 5.911786 2.839277 1.410799 6.952247 2.469217 0.000000 8.832012 1.406653 8.347601 8.027893 7.256771 6.858694 7.622241 4.231944 4.910797 6.139239 8.195916 6.178418 8.233893 6.438653 5.132095 5.181350 7.535335 6.536507 7.594550 7.079093 2.784295 6.235028 2.418684 2.418788 7.101876 1.406091 1.406060 0.000000 4.690967 7.662803 8.423271 10.205325 10.341576 2.095765 2.663046 6.204499 7.551964 1.106957 2.652612 2.161214 3.225294 3.310699 3.914528 5.293072 4.471236 6.088751 5.712372 7.546308 6.096560 8.090925 7.093586 5.444418 9.591284 7.462782 5.905861 6.901060 0.000000 4.771087 6.099761 7.381027 8.809289 8.828598 2.135455 3.421072 4.591883 5.960220 1.101325 3.411067 2.207247 3.907004 2.650154 2.590729 3.906547 4.030012 4.967398 4.986746 6.347271 4.340265 6.654372 5.355663 3.669468 8.127981 5.742134 4.201959 5.211916 1.786414 0.000000 2.092155 9.924868 6.766402 9.345543 9.562927 2.139083 3.426151 6.362767 7.408018 3.406105 1.096770 3.920228 2.189230 2.679859 4.044277 5.018104 2.683218 4.999053 3.963166 6.339955 6.989100 7.389840 7.971265 7.016432 8.797972 8.851834 7.995916 8.830749 3.658131 4.252585 0.000000 3.394196 9.685510 8.125131 10.471439 10.716080 2.115141 2.721279 7.045641 8.255722 2.687616 1.106142 3.299949 2.174178 3.333971 4.572145 5.808574 3.855732 6.106878 5.237337 7.545466 7.374189 8.451047 8.391021 7.073219 9.926600 9.044267 7.827892 8.759384 2.412107 3.677617 1.790322 0.000000 6.287966 6.535968 9.258377 10.784481 10.383177 3.446291 2.116517 6.342021 7.682449 2.181257 3.900363 1.105141 3.410704 4.384672 4.449288 5.790321 5.760516 6.873963 6.831878 8.234543 5.859629 8.469793 6.406880 5.375620 9.897111 6.478753 5.450827 6.004280 2.477066 2.543139 4.945377 4.077220 0.000000 5.358373 6.404709 7.799726 9.411028 8.869871 2.800604 2.176716 5.075025 6.344487 2.185437 3.380691 1.118741 2.802183 3.313593 3.244253 4.480001 4.628691 5.502649 5.540101 6.798808 4.819235 7.046444 5.318608 4.749100 8.444601 5.688892 5.153134 5.584461 3.085891 2.529873 4.201490 4.029919 1.799045 0.000000 4.119786 8.924195 7.442706 9.734089 9.350250 2.777085 2.175265 6.164272 7.246905 3.340257 2.176607 2.795735 1.118709 3.313504 4.067392 5.128185 3.952704 5.518807 4.985673 6.796613 6.492096 7.498964 7.097573 6.707175 8.865133 7.815288 7.456936 7.950468 3.961481 4.196210 2.481480 3.087415 3.807739 2.669700 0.000000 4.601144 10.188818 8.794294 11.240078 11.036261 3.433480 2.114660 7.727532 8.863589 3.865502 2.175101 3.409152 1.105183 4.400351 5.425745 6.597257 4.917999 6.907573 6.135313 8.243789 8.022599 9.073295 8.719498 8.031114 10.471558 9.349189 8.703528 9.313453 4.000668 4.929640 2.529486 2.476855 4.220437 3.808920 1.798872 0.000000 6.123161 8.614721 9.667975 11.662908 11.176837 3.856199 1.026098 7.535933 8.782208 3.371177 3.389792 2.107084 2.108282 4.910000 5.429259 6.730995 5.961423 7.490237 7.126226 8.846856 7.389793 9.330091 7.869117 7.242485 10.738184 8.162114 7.551868 7.987569 3.573976 4.256001 4.251005 3.625146 2.412192 2.578276 2.580245 2.406142 0.000000 4.624839 5.492745 5.833551 7.094154 6.864832 2.712007 4.319576 2.702370 4.064669 2.610151 4.067391 3.118014 4.409133 2.175421 1.089951 2.165237 3.422318 3.449919 3.910349 4.692736 2.627784 4.814755 3.638829 2.573630 6.260791 4.376651 3.534074 4.297855 3.635616 2.047083 4.569801 4.780110 3.701813 2.613552 4.159365 5.509481 5.031280 0.000000 2.620918 9.982500 2.571572 5.407528 6.227873 4.647573 7.130890 4.601145 4.893144 5.965150 5.116090 6.836207 6.099132 3.482488 3.917106 3.432270 2.161787 2.168148 1.094381 2.701307 5.925497 4.155413 6.969471 6.438629 5.250809 8.268666 7.824575 8.607465 6.606903 6.016866 4.446798 5.855104 7.836300 6.543656 5.692294 6.719955 7.960777 5.004543 0.000000 7.903160 4.595293 6.018183 5.680950 4.286313 6.792393 7.899117 2.667561 2.648857 6.749275 7.964839 6.731979 7.955605 5.873106 4.519197 3.870518 6.505123 4.816745 6.088025 4.874444 2.170371 3.813942 1.093036 3.441573 4.437897 2.181092 3.931834 3.419114 7.788474 6.105980 8.229939 8.849429 7.068271 5.784322 7.270208 8.981705 8.272573 4.224837 6.912147 0.000000 6.065834 4.586679 6.211040 6.564326 6.719962 4.576773 6.460729 2.716688 3.804933 4.266491 6.064811 5.125180 6.700929 3.966104 2.855627 2.964591 4.861621 4.170731 4.973717 5.018324 2.181218 4.744888 3.447809 1.093975 6.000925 3.931671 2.173913 3.414536 4.932070 3.246570 6.537889 6.526157 5.353455 4.847970 6.603339 7.785651 7.208027 2.506550 5.952700 4.340381 0.000000 9.705954 2.645765 8.456085 7.880413 6.527499 7.975154 8.533307 4.650952 4.907432 7.458543 9.187367 7.221851 9.004857 7.391726 6.032049 5.803706 8.343924 7.005291 8.195669 7.257156 3.445961 6.189813 2.188902 3.931458 6.749509 1.093337 3.450711 2.171771 8.372683 6.696344 9.703700 9.926772 7.167889 6.370859 8.477530 10.041356 8.750451 5.328561 9.130285 2.538989 5.024544 0.000000 8.267546 2.642942 8.585722 8.534343 8.325395 6.187026 7.212148 4.672369 5.610797 5.308306 7.588090 5.743999 7.906853 5.978573 4.900742 5.234025 7.126154 6.568374 7.395089 7.346179 3.448124 6.796444 3.932288 2.190442 7.860494 3.450744 1.093482 2.171907 5.802211 4.245512 8.305321 7.915129 5.476436 5.524823 7.901386 8.975931 7.741956 4.092402 8.416769 5.024738 2.527569 4.338234 0.000000 8.709068 9.958416 3.763056 0.996089 2.414361 9.584492 11.873474 5.447550 4.187998 10.318652 10.602002 11.001174 11.269282 8.200879 7.403611 5.989580 7.668254 5.340631 6.364278 3.932894 6.465060 3.256779 6.755654 7.417734 1.962800 7.935901 8.512669 8.714881 11.186859 9.774773 10.268290 11.434598 11.706135 10.303006 10.605637 12.136679 12.560819 8.023349 6.260350 6.259016 7.470204 8.402152 9.335058 0.000000 0.1826255 0.1341146 0.0825097 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= 297 297 297 298 298 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20100 NPrTT= 104832 LenC2= 16467 LenP2D= 50923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.41D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 297 297 297 298 298 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1375.78889327214 -1375.79814706736 -0.009253795218 -1375.71844068035 0.079706387009 -1375.70881106929 0.009629611059 -1376.21160163480 -0.502790565508 -1376.21526275817 -0.003661123378 -1376.24745032608 -0.032187567907 -1376.25070422381 -0.003253897728 -1376.25099114848 -0.000286924674 -1376.25110881049 -0.000117662007 -1376.25112126323 -0.000012452743 -1376.25106597752 0.000055285718 -1376.25106940460 -0.000003427081 -1376.25106484186 0.000004562736 -1376.25107378910 -0.000008947240 -1376.25107446839 -0.000000679287 -1376.25107449900 -0.000000030616 -1376.25107450029 -0.000000001288 -1376.25107450039 -0.000000000103 -1376.25107450032 0.000000000072 -1376.25107450040 -0.000000000080 -1376.25107450 21 1.371011293886e+03 -8.348720562539e+03 3.036845200867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08446643e+00 1.90538302e+00 3.74592543e-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 9 9 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.049965041 -0.033728929 0.012462447 0.000088736 0.058533502 0.002508975 0.012268682 -0.090671876 -0.002561928 0.010518589 -0.003206051 0.026406077 0.014007194 -0.010415017 -0.068794809 -0.008715257 -0.001845877 -0.010728353 0.010119555 -0.004700912 -0.000572521 -0.020507577 0.010736495 0.007628717 0.017522038 0.008461175 -0.006773294 0.002889362 0.007602473 0.008868886 -0.004863964 -0.000350102 0.013067877 -0.007964364 0.007237764 0.001423699 -0.010843193 0.002501529 0.003563503 -0.000236925 0.005457807 0.007102660 0.002421549 0.004610763 -0.002135254 0.012186445 0.013104704 -0.004654753 0.035604778 0.024655129 -0.007918390 0.001549674 -0.009052899 0.001104660 0.008040060 -0.000912419 -0.002617785 -0.002701665 0.089741465 -0.000164567 -0.002531803 -0.017369994 -0.000286479 -0.012177637 -0.017130333 -0.000373165 0.000703508 -0.007702761 -0.003918182 -0.001527292 -0.007655079 0.002039322 -0.010381596 0.009070487 0.045636916 0.001983570 0.002389134 -0.005482583 -0.000267389 0.003287683 0.005710270 -0.000470341 -0.037824571 -0.001152876 0.001177704 -0.003655172 -0.005852730 -0.009648557 -0.002841594 0.000890079 0.001875180 0.003609104 -0.005742025 0.002507266 -0.001702347 -0.007880921 0.002320917 -0.002926344 0.002020353 0.003064496 -0.003110273 -0.000373912 0.004183515 -0.001034409 -0.000581868 0.004180677 0.001125526 0.000383646 -0.005241053 0.002193559 -0.001547482 0.004231568 -0.004067885 0.000831561 -0.001968137 0.003037418 0.000006128 -0.000332365 -0.001573797 0.000540148 0.000017490 -0.001397670 0.000049922 -0.000054467 0.003156911 0.000229448 0.000220643 0.003217648 0.000195268 -0.003284570 0.001146036 -0.002556682 0.090671876 0.017221971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1376.27972299486 -1376.27978103622 -0.000058041365 -1376.27978277452 -0.000001738295 -1376.27978004218 0.000002732336 -1376.27978317015 -0.000003127969 -1376.28001701141 -0.000233841264 -1376.28002356974 -0.000006558331 -1376.28002143494 0.000002134802 -1376.28002367018 -0.000002235243 -1376.28002375991 -0.000000089723 -1376.28002376167 -0.000000001765 -1376.28002376191 -0.000000000235 -1376.28002376205 -0.000000000142 -1376.28002376203 0.000000000017 -1376.28002376 14 1.369942765334e+03 -8.304105304138e+03 3.015170037133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.291910 -24.290963 -18.808983 -18.767673 -18.738188 -14.113273 -14.072045 -14.050356 -14.002871 -10.042180 -10.013748 -10.005985 -9.989486 -9.988020 -9.987574 -9.981427 -9.965879 -9.954125 -9.947855 -9.945914 -9.945785 -9.944855 -9.942947 -9.942318 -9.941613 -9.937346 -9.932872 -9.931673 -1.120960 -1.118712 -1.017856 -0.989258 -0.937019 -0.932478 -0.902759 -0.842621 -0.837190 -0.815277 -0.793307 -0.734221 -0.722458 -0.719330 -0.714665 -0.702875 -0.659127 -0.646337 -0.614372 -0.608302 -0.599234 -0.593786 -0.574989 -0.558210 -0.556573 -0.526972 -0.515324 -0.505016 -0.495796 -0.490609 -0.470164 -0.466261 -0.460714 -0.447116 -0.438132 -0.432109 -0.428941 -0.425593 -0.419591 -0.415656 -0.412989 -0.411567 -0.408756 -0.405148 -0.400825 -0.392999 -0.386143 -0.380852 -0.374359 -0.369115 -0.365623 -0.353429 -0.352783 -0.346995 -0.338342 -0.335238 -0.334226 -0.333421 -0.331662 -0.326542 -0.315932 -0.288109 -0.278315 -0.269611 -0.263733 -0.261266 -0.252405 -0.235424 -0.209568 -0.201803 -0.195591 -0.185359 -0.109451 -0.080348 -0.075855 -0.071945 -0.040949 -0.039632 0.016310 0.025478 0.030020 0.046379 0.046805 0.055718 0.063852 0.070433 0.079846 0.082713 0.088880 0.098115 0.103740 0.108212 0.116164 0.118908 0.123178 0.124747 0.126705 0.136261 0.141675 0.145130 0.147577 0.150331 0.154798 0.163512 0.166138 0.172434 0.174431 0.176335 0.186688 0.187772 0.199017 0.206345 0.211977 0.215891 0.221801 0.227160 0.234661 0.241472 0.242373 0.252109 0.256060 0.262732 0.267203 0.273689 0.278277 0.282770 0.287607 0.288568 0.298234 0.299912 0.303152 0.308789 0.318690 0.319605 0.325149 0.327654 0.330225 0.335268 0.339035 0.340571 0.350646 0.354249 0.357420 0.359091 0.363270 0.368828 0.374207 0.381612 0.384695 0.385190 0.392233 0.396821 0.398100 0.405150 0.407163 0.417478 0.423592 0.430614 0.438438 0.445201 0.450092 0.457223 0.465970 0.466790 0.475741 0.482201 0.489933 0.494185 0.505868 0.510464 0.521853 0.533255 0.540485 0.548748 0.557888 0.566948 0.584130 0.591595 0.599164 0.601656 0.602890 0.610399 0.617457 0.626415 0.634741 0.639808 0.652056 0.669400 0.686242 0.705165 0.712295 0.722718 0.729737 0.766783 0.768520 0.789515 0.800447 0.822998 0.831107 0.842414 0.848247 0.853374 0.860253 0.872714 0.879037 0.882239 0.888193 0.889998 0.892077 0.902582 0.915633 0.926258 0.934237 0.939797 0.947828 0.957620 0.966911 0.974797 0.989047 1.006540 1.010688 1.013298 1.026768 1.041813 1.047863 1.062257 1.064903 1.080008 1.091120 1.101614 1.112486 1.119863 1.122517 1.153017 1.165938 1.176159 1.177040 1.183899 1.195300 1.231860 1.256771 1.298162 1.330886 1.349871 1.407817 1.423947 1.430027 1.453274 1.471900 1.498055 1.556901 1.579557 1.673526 1.718692 1.921286 1.933399 22.230553 22.282099 22.449076 22.470235 22.476163 22.507870 22.535406 22.541738 22.574066 22.580402 22.582640 22.598978 22.631807 22.640522 22.655176 22.694226 22.718738 22.735336 22.774849 31.468948 31.473298 31.514826 31.549536 41.443291 41.525452 41.570292 52.973924 52.979843 37.167826 37.167658 29.116019 29.117151 29.117411 22.045437 22.045891 22.047026 22.049470 15.956499 15.957659 15.955921 15.956071 15.953851 15.954492 15.955696 15.951944 15.957299 15.954467 15.958704 15.957278 15.954583 15.954427 15.954646 15.958706 15.951525 15.952549 15.952603 3.669007 3.667718 2.493770 2.005431 2.836083 2.608088 1.769003 1.783973 1.812818 1.655213 1.770034 1.781714 1.567004 1.561978 1.710712 1.880594 1.657761 1.900398 1.603728 1.721726 1.625731 1.666750 1.906972 1.582987 1.549267 1.436227 1.337852 2.162784 1.881183 1.851146 1.534735 1.690897 1.680622 1.488732 1.221490 1.270375 1.336245 1.397444 1.590517 1.380752 1.767397 1.906172 2.012590 1.830739 1.843812 1.767406 1.558625 1.833873 1.676951 1.578883 1.900942 1.747535 1.852842 2.069907 1.756968 1.694415 2.003597 1.656958 1.310368 2.360704 2.114902 1.554881 2.131671 2.118415 1.393620 1.700622 1.638195 2.423509 1.829969 1.778971 2.372484 1.711193 2.028321 1.900061 1.518637 1.596881 1.888851 2.137749 2.314943 2.211429 2.391583 1.467526 1.678975 1.640387 1.801146 1.832350 1.706887 1.446216 1.592984 1.596752 1.472853 1.665512 1.733398 1.293152 1.442866 1.654055 1.464685 1.659325 1.694459 2.195511 1.412142 1.631006 1.934091 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-0.000025682 -0.000015126 -0.000014110 -0.000032559 -0.000016240 0.000016197 -0.000016206 0.000016104 0.000027006 -0.000006143 0.000010681 0.000020892 0.000001925 -0.000001776 -0.000048024 0.000013660 -0.000014134 0.000002610 0.000015933 0.000013830 -0.000002038 -0.000005050 -0.000003146 -0.000004794 0.000003098 -0.000009706 -0.000014608 -0.000012813 -0.000004438 0.000000194 0.000003927 0.000000392 -0.000024793 0.000009762 0.000010400 -0.000009539 370.22510639999973 AuxInfo=1/0/N:26,27,23,24,12,13,10,11,19,15,28,21,18,17,16,14,22,20,25,2,1,7,9,6,8,3,4,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,26.1,28.1/rA:44FFO1OO1NNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6;s6;s7s10;s7s11;s6;s14;s8s15;s1s14;s16;s17s18;s3s18;s8;s9s20;s21;s21;s4s5s22;s23;s24;s2s26s27;s10;s10;s11;s11;s12;s12;s13;s13;s7;s15;s19;s23;s24;s26;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000195095 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H16F2N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.22510639999973 0 1 AuxInfo=1/0/N:26,27,23,24,12,13,10,11,19,15,28,21,18,17,16,14,22,20,25,2,1,7,9,6,8,3,4,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,26.1,28.1/rA:44FFO1OO1NNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6;s6;s7s10;s7s11;s6;s14;s8s15;s1s14;s16;s17s18;s3s18;s8;s9s20;s21;s21;s4s5s22;s23;s24;s2s26s27;s10;s10;s11;s11;s12;s12;s13;s13;s7;s15;s19;s23;s24;s26;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23587.inp" -scrdir="/scratch/" chk=000195095-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 000195095 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 19 19 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000595 0.000091 0.084675 0.025880 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.666390e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2542.7124457441 312 736 312 100 100 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 44 44 44 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 0 370.22510639999973 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9.201544 7.286560 9.656060 9.772461 1.489454 2.470215 6.228155 7.401114 2.448340 0.000000 5.271147 6.916781 8.354193 10.073984 9.727664 2.499911 1.477365 5.770327 7.095285 1.547987 2.922858 0.000000 4.124169 9.140620 8.054082 10.359418 10.139519 2.484289 1.478088 6.684002 7.858368 2.885128 1.548266 2.465691 0.000000 2.462926 7.646930 5.176211 7.236593 7.427754 1.393785 4.002664 3.787663 4.937098 2.512733 2.540398 3.437512 3.445458 0.000000 3.723906 6.405949 4.892336 6.449892 6.436288 2.468287 4.632110 2.477640 3.744286 2.944320 3.784422 3.677875 4.375253 1.424853 0.000000 4.203007 6.561604 3.712359 5.041493 5.083747 3.764787 5.977603 1.420722 2.457483 4.353723 4.979687 5.045640 5.592905 2.483158 1.416687 0.000000 1.415652 8.818404 4.274792 6.725088 7.188195 2.487006 5.069349 4.210676 5.071672 3.839959 3.093545 4.762463 4.170150 1.444156 2.423483 2.790494 0.000000 3.704863 7.931266 2.423189 4.393286 4.804237 4.293805 6.704546 2.436928 2.835631 5.235114 5.263484 6.007472 6.027834 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8.195915 6.178418 8.233893 6.438653 5.132094 5.181350 7.535335 6.536507 7.594551 7.079093 2.784295 6.235028 2.418684 2.418789 7.101876 1.406091 1.406060 0.000000 4.690967 7.662802 8.423271 10.205325 10.341576 2.095765 2.663047 6.204499 7.551963 1.106957 2.652612 2.161214 3.225294 3.310699 3.914528 5.293072 4.471236 6.088751 5.712373 7.546308 6.096560 8.090925 7.093586 5.444418 9.591284 7.462782 5.905861 6.901060 0.000000 4.771087 6.099760 7.381027 8.809288 8.828598 2.135456 3.421072 4.591883 5.960219 1.101325 3.411067 2.207248 3.907005 2.650154 2.590728 3.906546 4.030012 4.967398 4.986746 6.347271 4.340265 6.654372 5.355662 3.669467 8.127981 5.742133 4.201958 5.211916 1.786414 0.000000 2.092155 9.924868 6.766401 9.345543 9.562927 2.139083 3.426151 6.362767 7.408018 3.406104 1.096770 3.920228 2.189230 2.679859 4.044277 5.018104 2.683218 4.999052 3.963166 6.339955 6.989100 7.389840 7.971265 7.016432 8.797972 8.851833 7.995916 8.830749 3.658132 4.252586 0.000000 3.394196 9.685510 8.125131 10.471439 10.716081 2.115142 2.721279 7.045642 8.255723 2.687616 1.106142 3.299949 2.174178 3.333971 4.572146 5.808574 3.855733 6.106878 5.237338 7.545467 7.374190 8.451047 8.391021 7.073219 9.926601 9.044267 7.827892 8.759385 2.412107 3.677618 1.790323 0.000000 6.287966 6.535968 9.258376 10.784480 10.383176 3.446290 2.116517 6.342021 7.682449 2.181257 3.900362 1.105140 3.410704 4.384671 4.449287 5.790320 5.760515 6.873962 6.831878 8.234543 5.859629 8.469793 6.406880 5.375620 9.897110 6.478752 5.450827 6.004280 2.477066 2.543139 4.945376 4.077219 0.000000 5.358374 6.404708 7.799726 9.411027 8.869870 2.800603 2.176717 5.075025 6.344487 2.185437 3.380691 1.118742 2.802184 3.313593 3.244253 4.480000 4.628692 5.502648 5.540102 6.798808 4.819235 7.046444 5.318607 4.749099 8.444602 5.688891 5.153133 5.584460 3.085891 2.529873 4.201490 4.029920 1.799044 0.000000 4.119787 8.924194 7.442706 9.734089 9.350250 2.777085 2.175265 6.164272 7.246905 3.340257 2.176608 2.795735 1.118710 3.313503 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6.064811 5.125181 6.700929 3.966104 2.855627 2.964592 4.861621 4.170731 4.973718 5.018324 2.181219 4.744888 3.447808 1.093975 6.000926 3.931671 2.173912 3.414536 4.932070 3.246570 6.537889 6.526158 5.353455 4.847969 6.603339 7.785651 7.208027 2.506551 5.952700 4.340382 0.000000 9.705954 2.645766 8.456085 7.880413 6.527498 7.975154 8.533307 4.650951 4.907432 7.458543 9.187367 7.221850 9.004857 7.391726 6.032049 5.803706 8.343924 7.005290 8.195669 7.257156 3.445961 6.189813 2.188901 3.931458 6.749509 1.093338 3.450712 2.171771 8.372683 6.696344 9.703700 9.926773 7.167888 6.370859 8.477529 10.041355 8.750451 5.328561 9.130285 2.538989 5.024544 0.000000 8.267546 2.642942 8.585722 8.534342 8.325395 6.187025 7.212148 4.672368 5.610797 5.308305 7.588090 5.743999 7.906853 5.978572 4.900741 5.234024 7.126154 6.568374 7.395090 7.346179 3.448124 6.796444 3.932288 2.190442 7.860494 3.450744 1.093482 2.171908 5.802211 4.245512 8.305321 7.915129 5.476436 5.524822 7.901385 8.975930 7.741956 4.092402 8.416769 5.024738 2.527569 4.338234 0.000000 8.709069 9.958417 3.763056 0.996090 2.414362 9.584492 11.873475 5.447551 4.187999 10.318652 10.602003 11.001174 11.269282 8.200880 7.403611 5.989581 7.668254 5.340632 6.364278 3.932894 6.465061 3.256779 6.755654 7.417735 1.962800 7.935901 8.512669 8.714881 11.186860 9.774773 10.268290 11.434599 11.706135 10.303006 10.605637 12.136679 12.560819 8.023350 6.260350 6.259016 7.470205 8.402152 9.335059 0.000000 C19H16F2N4O3 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 0 370.22510639999973 AuxInfo=1/0/N:26,27,23,24,12,13,10,11,19,15,28,21,18,17,16,14,22,20,25,2,1,7,9,6,8,3,4,5/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,26.1,28.1/rA:44FFO1OO1NNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6;s6;s7s10;s7s11;s6;s14;s8s15;s1s14;s16;s17s18;s3s18;s8;s9s20;s21;s21;s4s5s22;s23;s24;s2s26s27;s10;s10;s11;s11;s12;s12;s13;s13;s7;s15;s19;s23;s24;s26;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1826255 0.1341146 0.0825097 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= 20100 NPrTT= 104832 LenC2= 16467 LenP2D= 50923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.41D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 297 297 297 297 298 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1375.79944875822 -1375.80664058166 -0.007191823443 -1375.74310125935 0.063539322313 -1373.84142267722 1.901678582132 -1373.84149462153 -0.000071944319 -1373.85669469784 -0.015200076306 -1374.56905219602 -0.712357498180 -1366.61473654212 7.954315653896 -1375.34776829441 -8.733031752287 -1376.05830200458 -0.710533710165 -1376.12343992082 -0.065137916247 -1376.25630125868 -0.132861337856 -1376.26997704251 -0.013675783833 -1376.27914931226 -0.009172269746 -1376.28002357031 -0.000874258047 -1376.28009212499 -0.000068554684 -1376.28010981891 -0.000017693920 -1376.28011128659 -0.000001467675 -1376.28011234574 -0.000001059156 -1376.28011246806 -0.000000122320 -1376.28011247392 -0.000000005859 -1376.28011247564 -0.000000001717 -1376.28011247593 -0.000000000294 -1376.28011247604 -0.000000000109 -1376.28011247630 -0.000000000264 -1376.28011248 25 1.369942159981e+03 -8.304104106301e+03 3.015169388100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 939524096 MDV= 939323467 LenX= 939323467 LenY= 939225682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 1.14D+03 1.55D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 4.73D+02 4.31D+00. 132 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.46D+00 9.35D-02. 132 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 1.50D-03 2.52D-03. 111 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 3.67D-07 3.19D-05. 23 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 3.59D-11 6.13D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 6.72D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 665 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.374 27.149 310.210 -22.627 5.579 154.035 688.707 104.662 656.618 -94.270 15.438 301.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8554.800S Thu Nov 2 05:53:20 2017 -24.29191 -24.29096 -18.80898 -18.76768 -18.73820 -14.11327 -14.07205 -14.05037 -14.00288 -10.04218 -10.01375 -10.00600 -9.98950 -9.98803 -9.98758 -9.98143 -9.96589 -9.95413 -9.94786 -9.94591 -9.94579 -9.94486 -9.94296 -9.94233 -9.94162 -9.93736 -9.93289 -9.93169 -1.12096 -1.11871 -1.01786 -0.98926 -0.93702 -0.93248 -0.90277 -0.84262 -0.83719 -0.81528 -0.79331 -0.73422 -0.72246 -0.71933 -0.71467 -0.70288 -0.65913 -0.64634 -0.61437 -0.60830 -0.59924 -0.59379 -0.57499 -0.55822 -0.55657 -0.52698 -0.51533 -0.50502 -0.49580 -0.49061 -0.47017 -0.46626 -0.46072 -0.44712 -0.43813 -0.43211 -0.42894 -0.42560 -0.41959 -0.41566 -0.41299 -0.41157 -0.40876 -0.40515 -0.40082 -0.39300 -0.38615 -0.38085 -0.37436 -0.36912 -0.36563 -0.35343 -0.35278 -0.34700 -0.33834 -0.33524 -0.33423 -0.33342 -0.33166 -0.32655 -0.31593 -0.28811 -0.27832 -0.26961 -0.26374 -0.26127 -0.25241 -0.23543 -0.20957 -0.20180 -0.19560 -0.18536 -0.10945 -0.08035 -0.07586 -0.07195 -0.04095 -0.03964 0.01630 0.02547 0.03001 0.04637 0.04681 0.05572 0.06385 0.07043 0.07984 0.08271 0.08888 0.09812 0.10375 0.10821 0.11616 0.11892 0.12318 0.12475 0.12670 0.13625 0.14166 0.14512 0.14757 0.15033 0.15480 0.16351 0.16611 0.17243 0.17442 0.17634 0.18667 0.18776 0.19901 0.20633 0.21194 0.21584 0.22179 0.22715 0.23463 0.24144 0.24238 0.25207 0.25603 0.26271 0.26718 0.27366 0.27828 0.28277 0.28760 0.28858 0.29823 0.29992 0.30315 0.30880 0.31871 0.31961 0.32515 0.32766 0.33020 0.33528 0.33903 0.34056 0.35066 0.35425 0.35739 0.35909 0.36326 0.36881 0.37419 0.38161 0.38468 0.38518 0.39222 0.39680 0.39804 0.40512 0.40717 0.41747 0.42354 0.43061 0.43843 0.44519 0.45012 0.45720 0.46597 0.46675 0.47573 0.48218 0.48991 0.49419 0.50584 0.51044 0.52188 0.53323 0.54049 0.54875 0.55791 0.56694 0.58413 0.59158 0.59916 0.60164 0.60289 0.61040 0.61749 0.62645 0.63476 0.63982 0.65203 0.66936 0.68623 0.70515 0.71229 0.72269 0.72975 0.76677 0.76849 0.78948 0.80048 0.82300 0.83112 0.84241 0.84823 0.85335 0.86025 0.87271 0.87904 0.88223 0.88816 0.89000 0.89206 0.90258 0.91563 0.92625 0.93422 0.93976 0.94779 0.95760 0.96691 0.97480 0.98903 1.00653 1.01066 1.01332 1.02676 1.04180 1.04784 1.06226 1.06493 1.08000 1.09112 1.10158 1.11248 1.11985 1.12250 1.15302 1.16587 1.17610 1.17704 1.18387 1.19529 1.23186 1.25677 1.29817 1.33085 1.34987 1.40783 1.42394 1.43000 1.45329 1.47192 1.49805 1.55689 1.57956 1.67351 1.71870 1.92127 1.93341 22.23054 22.28209 22.44907 22.47023 22.47616 22.50786 22.53540 22.54174 22.57406 22.58039 22.58264 22.59897 22.63180 22.64052 22.65517 22.69421 22.71873 22.73533 22.77484 31.46894 31.47329 31.51482 31.54953 41.44329 41.52545 41.57029 52.97392 52.97984 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 F F O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.200777 -0.198051 -0.226165 -0.386711 -0.216802 -0.171806 -0.289378 -0.365805 0.032657 -0.414484 -0.390432 -0.404216 -0.401087 0.358630 -0.525986 0.397984 0.189371 0.183512 -0.561985 0.066117 0.463510 -0.125445 -0.341119 -0.344982 0.122376 -0.356104 -0.362799 0.324984 0.252499 0.219255 0.257951 0.231704 0.223703 0.202372 0.196065 0.227091 0.276727 0.275629 0.304870 0.281605 0.280647 0.265251 0.263819 0.385807 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F O O O N N N N C C C C C C C C C C C C C C C C C C C -0.200777 -0.198051 -0.226165 -0.000904 -0.216802 -0.171806 -0.012651 -0.365805 0.032657 0.057270 0.099223 0.021859 0.022069 0.358630 -0.250357 0.397984 0.189371 0.183512 -0.257115 0.066117 0.463510 -0.125445 -0.059514 -0.064335 0.122376 -0.090853 -0.098980 0.324984 0.00000 2.55477481e+00 1.60253198e+00 7.92637596e-02 3.53374073e+02 2.71486065e+01 3.10210305e+02 -2.26270875e+01 5.57904809e+00 1.54035348e+02 -5.1359 -0.0004 -0.0004 0.0008 3.5502 5.6062 21.8234 32.4711 33.9742 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7008 32.4653 33.9576 45.6383 52.7177 54.8895 65.5173 71.7827 106.8661 136.9323 153.8734 165.8631 190.0488 220.3484 234.9142 241.9394 253.8669 267.0759 285.3454 319.3858 334.1149 351.1302 364.2135 375.7793 401.1635 412.0629 415.6856 434.6654 443.2767 453.0559 473.8497 486.0782 520.7737 526.6150 535.9401 541.7672 571.0184 586.4778 590.0145 624.7601 630.6299 636.3292 655.0736 666.1874 695.1377 696.9339 709.1492 741.6947 754.6572 777.5686 797.3635 809.6161 814.3384 829.0688 839.3305 844.4750 853.8231 902.4684 912.8208 918.4155 941.3971 956.7072 964.0577 1003.9402 1020.1059 1036.0986 1044.0641 1050.2418 1068.9161 1103.4582 1107.3696 1121.3335 1127.9013 1156.4694 1158.3017 1167.0849 1188.3001 1192.6088 1198.8569 1224.3213 1242.2521 1256.5896 1266.1923 1276.2383 1289.9794 1304.3732 1319.5011 1332.0458 1346.0700 1351.6779 1376.2439 1379.3537 1386.4810 1405.6905 1411.9144 1444.4612 1455.8093 1460.6056 1465.9425 1468.5929 1477.6040 1483.1180 1493.7804 1518.3332 1537.7646 1571.0584 1602.4073 1612.0022 1626.5078 1647.9113 2866.9305 2874.2912 3001.1882 3011.7296 3042.5174 3045.3314 3090.7097 3145.7568 3157.1002 3168.4328 3170.5016 3180.4859 3188.3910 3191.5171 3479.3975 3511.8502 6.5811 8.1475 7.0712 4.8913 6.1856 4.9116 6.5549 5.3008 7.0753 6.1686 9.5218 4.8845 7.7186 3.7844 5.1846 7.3229 5.9095 11.6244 3.3235 6.1451 5.7648 6.6921 7.4864 3.5972 5.3855 3.7633 3.5784 2.6921 4.9846 3.3996 2.9948 3.7689 2.9418 3.7576 3.3143 3.5186 3.3008 3.3597 3.2366 5.2958 5.1975 4.1440 1.7298 6.1889 5.3953 4.1589 4.4539 7.3628 6.7606 6.2796 6.6743 1.5333 3.5197 1.6453 1.5740 1.6217 3.0799 2.5008 1.4227 3.3201 1.3843 1.3531 4.2343 2.7628 2.7201 3.8080 1.9844 1.7913 3.2815 1.7898 1.7247 3.4690 2.1424 1.3553 4.2694 3.0569 1.8264 1.3122 2.1788 1.8876 1.7549 1.5163 1.8298 1.6734 1.3182 3.0030 1.2535 1.2260 4.3708 1.3493 2.8255 3.9545 2.8143 2.6641 3.7430 1.3386 3.8603 1.1120 1.0932 1.1040 7.5026 1.2766 3.0910 4.9424 8.2652 10.8997 8.0767 6.5277 7.8848 9.7808 1.0713 1.0697 1.0654 1.0689 1.0890 1.0911 1.0980 1.0953 1.0896 1.0922 1.0893 1.0968 1.0980 1.0897 1.0758 1.0640 0.0018 0.0051 0.0048 0.0060 0.0101 0.0087 0.0166 0.0161 0.0476 0.0681 0.1328 0.0792 0.1643 0.1083 0.1686 0.2525 0.2244 0.4885 0.1594 0.3693 0.3792 0.4861 0.5851 0.2993 0.5106 0.3765 0.3643 0.2997 0.5771 0.4111 0.3962 0.5247 0.4701 0.6140 0.5609 0.6085 0.6341 0.6809 0.6638 1.2179 1.2179 0.9886 0.4373 1.6183 1.5361 1.1902 1.3197 2.3864 2.2685 2.2370 2.5002 0.5922 1.3752 0.6663 0.6533 0.6814 1.3229 1.2000 0.6984 1.6500 0.7228 0.7297 2.3186 1.6407 1.6678 2.4085 1.2745 1.1641 2.2090 1.2840 1.2461 2.5700 1.6058 1.0679 3.3749 2.4532 1.5195 1.0996 1.8450 1.6671 1.5956 1.4107 1.7284 1.6059 1.2924 3.0103 1.2858 1.2816 4.6660 1.4525 3.1531 4.4329 3.1875 3.1015 4.3963 1.6456 4.8203 1.3977 1.3842 1.4029 9.6512 1.6545 4.0638 6.7130 11.5156 15.8507 12.2189 9.9941 12.2900 15.6492 5.1881 5.2068 5.6541 5.7124 5.9392 5.9617 6.1795 6.3859 6.3989 6.4603 6.4515 6.5365 6.5764 6.5394 7.6732 7.7316 0.5532 1.8786 0.3430 0.6275 0.6714 1.1711 0.5838 0.4139 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