Gaussian 09 GINC-KIMIK2034 CBGUSER 000278211 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:16,13,18,11,14,9,10,15,5,12,7,6,8,17,4,1,3,2/CRV:10.3,12.3,14.3,17.1/rA:42OOO1CCC3CCCCCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s4;s6s7;s9;s6;s4;s11s12;s7;s12;s2s3s15;s2;s5;s5;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22200.inp" -scrdir="/scratch/" chk=000278211.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 000278211 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 7 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 18 18 18 8 39 17 18 17 5 6 9 13 8 19 20 10 12 8 10 15 21 22 11 23 24 25 26 14 27 28 14 16 29 30 31 32 33 17 34 35 36 37 38 40 41 42 1.4369 0.9762 1.3817 1.4513 1.2081 1.5528 1.5263 1.5528 1.5417 1.5306 1.1064 1.1069 1.5081 1.3462 1.5462 1.5371 1.5374 1.1207 1.1134 1.5296 1.1072 1.1046 1.1095 1.1133 1.5322 1.1056 1.1075 1.5076 1.4996 1.0961 1.0943 1.0941 1.1106 1.1082 1.4982 1.1109 1.119 1.0981 1.102 1.0977 1.0953 1.0947 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 8 17 5 5 5 6 6 9 4 4 4 8 8 19 4 4 10 8 8 8 10 10 15 1 1 1 5 5 7 4 4 4 11 11 23 6 6 6 7 7 25 9 9 9 14 14 27 6 6 14 4 4 4 29 29 30 11 11 11 12 12 32 7 7 7 17 17 34 12 12 12 36 36 37 2 2 3 2 2 2 40 40 41 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 18 18 18 18 18 18 39 18 6 9 13 9 13 13 8 19 20 19 20 20 10 12 12 10 15 21 15 21 21 5 7 22 7 22 22 11 23 24 23 24 24 7 25 26 25 26 26 14 27 28 27 28 28 14 16 16 29 30 31 30 31 31 12 32 33 32 33 33 17 34 35 34 35 35 36 37 38 37 38 38 3 15 15 40 41 42 41 42 42 111.4871 117.0802 109.8499 107.0564 110.1666 111.5945 108.9562 109.2014 112.5956 110.0548 109.3096 109.3288 109.6442 105.6735 114.8692 123.0761 122.0031 109.3444 109.6333 109.0012 111.7135 108.5436 108.5558 110.134 109.879 101.653 110.7312 112.0562 112.0378 111.4699 109.8124 109.9683 109.1824 110.3536 105.8985 112.0738 108.9195 110.8135 110.6525 108.8731 105.2982 109.9849 110.3297 110.1587 110.2154 109.9837 106.103 123.2235 123.5606 113.2142 110.7682 111.9053 111.6307 107.1697 107.6694 107.4733 112.6638 109.901 109.6381 108.5338 110.1548 105.709 111.5663 111.4331 109.1902 110.8247 108.7397 104.8236 110.9248 112.4867 111.6359 107.2082 107.6128 106.6996 121.4978 108.2791 130.2219 110.4636 102.9271 108.537 111.9963 110.7139 111.8979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 18 18 17 17 17 6 6 6 9 9 9 13 13 13 5 5 9 9 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 9 9 9 4 4 4 19 19 19 20 20 20 4 4 4 12 12 12 4 4 10 10 10 10 10 15 15 15 21 21 21 8 8 8 15 15 15 21 21 21 8 8 8 10 10 10 21 21 21 4 4 4 23 23 23 24 24 24 9 9 9 27 27 27 28 28 28 6 6 6 16 16 16 6 6 6 14 14 14 7 7 34 34 35 35 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 8 8 8 17 17 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 5 7 22 3 15 40 41 42 8 19 20 8 19 20 8 19 20 10 12 10 12 10 12 11 23 24 11 23 24 11 23 24 29 30 31 29 30 31 29 30 31 1 7 22 1 7 22 1 7 22 7 25 26 7 25 26 14 16 14 16 1 5 22 1 5 22 1 5 22 6 25 26 6 25 26 6 25 26 17 34 35 17 34 35 17 34 35 14 27 28 14 27 28 14 27 28 12 32 33 12 32 33 12 32 33 11 32 33 11 32 33 36 37 38 36 37 38 2 3 2 3 2 3 -58.1055 64.1352 -177.0514 2.3326 -177.3134 -44.2232 -163.9471 77.3314 -51.7848 -174.0321 70.3324 -173.1201 64.6327 -51.0028 68.2487 -53.9985 -169.634 50.2206 -132.347 168.7933 -13.7743 -70.546 106.8863 163.9332 42.803 -73.3451 43.706 -77.4242 166.4276 -76.8112 162.0586 45.9104 179.5325 -60.9444 59.5595 -59.8953 59.6277 -179.8683 62.2239 -178.253 -57.7491 178.8271 57.0913 -68.7983 -58.5171 179.7471 53.8575 56.8991 -64.8367 169.2736 -53.6289 69.1454 -175.4711 128.9082 -108.3175 7.0661 0.6661 -179.8319 177.9189 -2.579 -179.4695 -57.584 68.3159 57.7417 179.6272 -54.4729 -60.9558 60.9296 -173.1704 55.5589 -66.2284 178.5048 177.0995 55.3122 -59.9546 -63.2394 174.9734 59.7065 -162.1321 73.4078 -41.9108 76.4944 -47.9656 -163.2843 -43.1596 -167.6196 77.0618 -61.2347 176.9719 60.1572 60.2622 -61.5312 -178.3459 176.2647 54.4713 -62.3434 46.883 -74.282 169.9385 168.7444 47.5794 -68.2001 -74.6135 164.2215 48.442 -17.5517 104.3894 -140.3183 162.8998 -75.159 40.1333 106.1375 -13.9334 -133.8516 -74.3158 165.6133 45.6951 -142.4635 37.9318 -17.663 162.7323 97.0508 -82.5539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 252 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11151 LenP2D= 36080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.12D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00125 0.00229 0.00281 0.00422 0.00550 0.00585 0.00623 0.00779 0.00816 0.01196 0.01406 0.01429 0.01952 0.02326 0.02691 0.02934 0.03247 0.03784 0.03793 0.04042 0.04267 0.04467 0.04585 0.04661 0.04743 0.04844 0.04963 0.05194 0.05297 0.05350 0.05493 0.05617 0.05808 0.06028 0.06367 0.06838 0.06850 0.07088 0.07385 0.07489 0.07813 0.08243 0.08538 0.08777 0.09365 0.09559 0.09617 0.09646 0.10203 0.10253 0.10561 0.12038 0.12260 0.13221 0.13848 0.15043 0.15717 0.15935 0.15999 0.16000 0.16007 0.16033 0.16037 0.16126 0.16185 0.16432 0.16530 0.17620 0.18445 0.19443 0.22026 0.23070 0.24166 0.25243 0.25866 0.26413 0.26966 0.27657 0.28000 0.28262 0.28414 0.28544 0.28650 0.29290 0.29452 0.30665 0.31391 0.31528 0.31604 0.31925 0.32308 0.32477 0.32501 0.32551 0.32679 0.32780 0.32857 0.32873 0.32906 0.32958 0.33005 0.33087 0.33183 0.33613 0.33903 0.33959 0.34130 0.34241 0.34316 0.34374 0.34447 0.34725 0.35389 0.37534 0.39541 0.49107 0.51978 0.58920 0.92761 RFO step: Lambda=-9.02862229D-08. 1 2 3 0.00119355 0.00000112 0.00000000 0.00000085 0.00000004 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.80250 1.87558 2.64533 2.80304 2.36979 2.95842 2.92230 2.94077 2.94936 2.90799 2.09319 2.10165 2.88007 2.58956 2.91896 2.93984 2.91309 2.09927 2.08938 2.90963 2.09690 2.09400 2.10162 2.08158 2.91102 2.09157 2.09256 2.88716 2.87662 2.08692 2.08645 2.09171 2.10193 2.09723 2.86715 2.09110 2.09579 2.09594 2.08195 2.09287 2.08463 2.07666 2.08449 1.88261 2.01827 1.89213 1.87979 1.91035 1.94705 1.93103 1.90253 2.00220 1.91317 1.88846 1.90260 1.88176 1.87107 1.99072 2.14329 2.14917 1.91725 1.93283 1.88762 1.95512 1.88020 1.88861 1.93234 1.94491 1.79165 1.93814 1.93364 1.91842 1.95723 1.90444 1.90531 1.89115 1.93777 1.86538 1.97579 1.91088 1.94272 1.88082 1.89730 1.85120 1.90778 1.92854 1.92319 1.92552 1.91473 1.86379 2.13666 2.17707 1.96943 1.93239 1.96434 1.92404 1.87278 1.88815 1.87940 1.98135 1.91631 1.92513 1.89925 1.89651 1.83971 1.97606 1.94692 1.90114 1.89687 1.88612 1.85168 1.93882 1.98776 1.91539 1.88340 1.85761 1.87526 2.13645 1.93095 2.21566 1.92510 1.82845 1.92604 1.94013 1.90295 1.94058 -0.96056 1.20578 -3.02497 0.02127 -3.10442 -1.07149 3.12247 1.03223 -0.91323 -3.06013 1.18803 -3.02244 1.11385 -0.92118 1.19460 -0.95230 -2.98733 0.88863 -2.25283 2.95567 -0.18579 -1.20634 1.93539 2.83579 0.74042 -1.29243 0.76138 -1.33398 2.91635 -1.37623 2.81159 0.77874 3.04248 -1.14476 0.95381 -1.15669 0.93926 3.03782 0.99054 3.08648 -1.09814 -3.14081 0.97217 -1.16494 -0.98824 3.12474 0.98763 1.03742 -1.13278 3.01329 -0.94821 1.15055 -3.09157 2.19324 -1.99118 0.04988 -0.06985 3.08051 3.07189 -0.06093 -3.10467 -0.94161 1.20431 1.00975 -3.11038 -0.96447 -1.05695 1.10611 -3.03116 0.94518 -1.17062 3.11352 3.10096 0.98516 -1.01389 -1.10716 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2.09402 2.10160 2.08154 2.91103 2.09159 2.09258 2.88712 2.87660 2.08696 2.08649 2.09173 2.10193 2.09724 2.86729 2.09114 2.09577 2.09593 2.08198 2.09289 2.08462 2.07668 2.08451 1.88270 2.01844 1.89181 1.87973 1.91036 1.94712 1.93128 1.90258 2.00217 1.91300 1.88832 1.90265 1.88199 1.87115 1.99059 2.14337 2.14923 1.91720 1.93272 1.88753 1.95524 1.88018 1.88875 1.93242 1.94487 1.79172 1.93818 1.93355 1.91836 1.95718 1.90449 1.90533 1.89113 1.93782 1.86531 1.97567 1.91075 1.94270 1.88098 1.89739 1.85122 1.90779 1.92864 1.92315 1.92556 1.91468 1.86373 2.13658 2.17704 1.96954 1.93242 1.96452 1.92412 1.87268 1.88805 1.87932 1.98127 1.91627 1.92512 1.89941 1.89653 1.83966 1.97628 1.94690 1.90131 1.89683 1.88609 1.85133 1.93893 1.98776 1.91532 1.88339 1.85765 1.87519 2.13660 1.93081 2.21566 1.92521 1.82848 1.92582 1.94022 1.90302 1.94049 -0.95907 1.20734 -3.02346 0.02102 -3.10477 -1.06669 3.12709 1.03705 -0.91363 -3.06045 1.18779 -3.02271 1.11365 -0.92129 1.19431 -0.95251 -2.98745 0.88932 -2.25167 2.95612 -0.18486 -1.20561 1.93659 2.83481 0.73945 -1.29336 0.76079 -1.33456 2.91581 -1.37722 2.81061 0.77780 3.04269 -1.14455 0.95408 -1.15671 0.93924 3.03786 0.99079 3.08674 -1.09782 -3.14072 0.97223 -1.16477 -0.98835 3.12460 0.98760 1.03755 -1.13268 3.01350 -0.94888 1.14992 -3.09227 2.19210 -1.99228 0.04871 -0.07051 3.07970 3.07175 -0.06123 -3.10466 -0.94150 1.20429 1.00970 -3.11032 -0.96454 -1.05705 1.10612 -3.03129 0.94533 -1.17036 3.11363 3.10102 0.98534 -1.01387 -1.10687 3.06063 1.06143 -2.88362 1.25325 -0.78454 1.25262 -0.89369 -2.93148 -0.81761 -2.96392 1.28147 -1.08282 3.07805 1.02253 1.02029 -1.10202 3.12564 3.06369 0.94138 -1.11415 0.80662 -1.32360 2.93968 2.93080 0.80057 -1.21933 -1.30388 2.84908 0.82918 -0.25289 1.88667 -2.40172 2.88102 -1.26260 0.73219 1.77894 -0.35204 -2.45478 -1.35476 2.79744 0.69471 -2.86732 0.29096 -0.69357 2.46471 1.30814 -1.81676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000013 0.006658 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.438068e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 7 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 18 18 18 8 39 17 18 17 5 6 9 13 8 19 20 10 12 8 10 15 21 22 11 23 24 25 26 14 27 28 14 16 29 30 31 32 33 17 34 35 36 37 38 40 41 42 1.483 0.9925 1.3998 1.4833 1.254 1.5655 1.5464 1.5562 1.5607 1.5388 1.1077 1.1121 1.5241 1.3703 1.5446 1.5557 1.5415 1.1109 1.1056 1.5397 1.1096 1.1081 1.1121 1.1015 1.5404 1.1068 1.1073 1.5278 1.5222 1.1044 1.1041 1.1069 1.1123 1.1098 1.5172 1.1066 1.109 1.1091 1.1017 1.1075 1.1031 1.0989 1.1031 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 8 17 5 5 5 6 6 9 4 4 4 8 8 19 4 4 10 8 8 8 10 10 15 1 1 1 5 5 7 4 4 4 11 11 23 6 6 6 7 7 25 9 9 9 14 14 27 6 6 14 4 4 4 29 29 30 11 11 11 12 12 32 7 7 7 17 17 34 12 12 12 36 36 37 2 2 3 2 2 2 40 40 41 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 18 18 18 18 18 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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 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 39 39 39 18 18 17 17 17 6 6 6 9 9 9 13 13 13 5 5 9 9 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 9 9 9 4 4 4 19 19 19 20 20 20 4 4 4 12 12 12 4 4 10 10 10 10 10 15 15 15 21 21 21 8 8 8 15 15 15 21 21 21 8 8 8 10 10 10 21 21 21 4 4 4 23 23 23 24 24 24 9 9 9 27 27 27 28 28 28 6 6 6 16 16 16 6 6 6 14 14 14 7 7 34 34 35 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 8 8 8 17 17 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 5 7 22 3 15 40 41 42 8 19 20 8 19 20 8 19 20 10 12 10 12 10 12 11 23 24 11 23 24 11 23 24 29 30 31 29 30 31 29 30 31 1 7 22 1 7 22 1 7 22 7 25 26 7 25 26 14 16 14 16 1 5 22 1 5 22 1 5 22 6 25 26 6 25 26 6 25 26 17 34 35 17 34 35 17 34 35 14 27 28 14 27 28 14 27 28 12 32 33 12 32 33 12 32 33 11 32 33 11 32 33 36 37 38 36 37 38 2 3 2 3 2 -55.0358 69.086 -173.3183 1.2188 -177.8699 -61.3919 178.9043 59.1424 -52.324 -175.3323 68.0693 -173.173 63.8187 -52.7797 68.4455 -54.5628 -171.1612 50.9146 -129.0777 169.3474 -10.6449 -69.1182 110.8896 162.4787 42.4232 -74.0506 43.624 -76.4315 167.0947 -78.8522 161.0923 44.6186 174.3215 -65.5899 54.6491 -66.2732 53.8154 174.0544 56.7538 176.8424 -62.9186 -179.9552 55.7013 -66.7463 -56.622 179.0345 56.5869 59.44 -64.9035 172.6489 -54.3286 65.9218 -177.1341 125.6636 -114.086 2.8581 -4.002 176.5003 176.0065 -3.4912 -177.8842 -53.95 69.0017 57.8543 -178.2116 -55.2598 -60.5588 63.3754 -173.6729 54.1549 -67.0717 178.3913 177.6719 56.4453 -58.0916 -63.4354 175.338 60.801 -165.2279 71.8028 -44.9726 71.7581 -51.2111 -167.9866 -46.8494 -169.8187 73.4059 -62.038 176.3694 58.594 58.4599 -63.1327 179.0919 175.5412 53.9486 -63.8267 46.1921 -75.8535 168.4098 167.8889 45.8433 -69.8934 -74.7353 163.2191 47.4825 -14.4878 108.0993 -137.6102 165.0643 -72.3486 41.9419 101.8697 -20.223 -140.7086 -77.6702 160.2371 39.7515 -164.1687 16.794 -39.6275 141.3352 75.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:16,13,18,11,14,9,10,15,5,12,7,6,8,17,4,1,3,2/CRV:10.3,12.3,14.3,17.1/rA:42OOO1CCC3CCCCCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s4;s6s7;s9;s6;s4;s11s12;s7;s12;s2s3s15;s2;s5;s5;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.156099 0.000000 4.585777 2.261168 0.000000 3.823112 6.378031 5.747704 0.000000 2.433352 6.107045 5.336495 1.552806 0.000000 4.264935 5.447750 4.759892 1.526255 2.519951 0.000000 2.442592 3.601949 2.983256 3.007780 2.531555 2.525707 0.000000 1.436872 4.831077 4.377608 2.565177 1.530552 2.935782 1.546203 0.000000 4.925320 7.783190 6.892465 1.552805 2.497376 2.546592 4.364820 3.886735 0.000000 3.784231 3.978719 3.630019 2.557270 2.944811 1.508058 1.537110 2.515549 3.910980 0.000000 6.250933 8.319907 7.475433 2.547452 3.858281 2.876075 5.225770 5.072472 1.529586 4.366590 0.000000 5.490032 6.140860 5.269965 2.526765 3.660566 1.346240 3.634617 4.230450 2.866388 2.497695 2.529986 0.000000 4.406696 6.726988 6.593757 1.541654 2.537419 2.496968 3.746186 3.117200 2.522410 3.122728 3.172210 3.461410 0.000000 6.415940 7.638772 6.646838 3.005309 4.253550 2.511824 4.914421 5.214750 2.507877 3.908875 1.532247 1.507596 3.902819 0.000000 2.888477 2.335057 2.457999 4.428924 3.882622 3.888817 1.537367 2.520246 5.860132 2.544550 6.682794 4.925537 4.867124 6.310906 0.000000 6.365325 5.813126 4.943916 3.929698 4.906311 2.508603 4.174318 5.170721 4.353735 2.975135 3.854174 1.499565 4.747817 2.510731 5.168892 0.000000 4.127342 1.381732 1.208078 5.422855 5.020244 4.538951 2.510282 3.837243 6.747025 3.179581 7.385624 5.268510 6.020566 6.718296 1.498236 5.097175 0.000000 6.451933 1.451299 2.686825 7.580770 7.371866 6.498038 4.840359 6.172730 8.908287 5.101991 9.324147 6.980800 8.013417 8.466335 3.698387 6.376071 2.416864 0.000000 2.675324 6.973351 6.311803 2.193970 1.106367 3.480438 3.489135 2.165086 2.768182 3.948963 4.248492 4.579309 2.734222 4.956019 4.680211 5.911509 5.933370 8.291316 0.000000 2.667885 6.358741 5.197300 2.184783 1.106937 2.842910 2.810432 2.169568 2.642080 3.376241 3.986435 3.727300 3.487673 4.202552 4.209132 4.893129 5.128061 7.509671 1.763821 0.000000 2.704972 3.936157 2.616137 3.368361 2.777496 2.792424 1.120691 2.185191 4.448540 2.171253 5.303971 3.637754 4.445141 4.827610 2.171636 4.071715 2.624341 4.964765 3.784617 2.594247 0.000000 1.987570 4.948281 4.988510 2.920343 2.204989 3.406822 2.218602 1.113365 4.334747 2.859854 5.454014 4.752538 2.883708 5.741830 2.752813 5.696858 4.216563 6.371182 2.498484 3.106684 3.127773 0.000000 4.848097 7.913608 6.728544 2.191485 2.588630 2.941837 4.443288 4.029507 1.107216 4.241786 2.162985 3.142792 3.467009 2.741433 5.974533 4.516771 6.752920 8.973368 2.909690 2.252695 4.256594 4.707218 0.000000 5.194509 8.545577 7.762108 2.191574 2.844089 3.487866 5.064534 4.283425 1.104645 4.734588 2.176060 3.923470 2.652068 3.473301 6.502256 5.418521 7.533106 9.746127 2.667555 3.119536 5.239876 4.571121 1.765291 0.000000 4.131722 4.050284 4.291744 2.877960 3.393387 2.142480 2.190129 2.818106 4.329464 1.109489 4.720766 3.133837 2.853082 4.458239 2.768766 3.605634 3.576339 5.256028 4.220595 4.086255 3.102405 2.713172 4.879426 5.000989 0.000000 4.601159 3.541532 3.135651 3.514655 3.951348 2.169487 2.170049 3.480788 4.702077 1.113260 4.917490 2.622482 4.120069 4.129724 2.779236 2.483472 2.854934 4.431485 4.999850 4.201183 2.487623 3.867312 4.942930 5.626009 1.766942 0.000000 7.073221 9.371629 8.411090 3.509336 4.658504 3.935666 6.220569 5.992137 2.176454 5.438655 1.105572 3.474018 4.106993 2.177339 7.708343 4.676173 8.394141 10.349571 4.904635 4.652475 6.205316 6.407427 2.514306 2.485928 5.824287 5.960010 0.000000 6.615440 8.445551 7.885733 2.796826 4.266417 3.141946 5.526805 5.337290 2.175710 4.499483 1.107479 2.908363 2.851457 2.175811 6.880495 4.143753 7.651902 9.486209 4.582420 4.643828 5.806876 5.502925 3.086059 2.534368 4.594675 5.075690 1.768618 0.000000 5.446828 7.200396 7.136089 2.185515 3.498862 2.745170 4.477336 4.101149 2.785420 3.520867 2.871091 3.345117 1.096093 3.603553 5.572591 4.543960 6.589115 8.406151 3.752732 4.334775 5.147376 3.871990 3.846342 2.963240 3.160469 4.341928 3.787321 2.212021 0.000000 4.098714 5.980239 6.159275 2.198364 2.809680 2.759312 3.364686 2.808022 3.494541 2.814055 4.145805 3.885241 1.094252 4.640982 4.203785 4.961910 5.424323 7.312950 3.082829 3.854148 4.271859 2.270837 4.332693 3.685932 2.238969 3.815080 5.137854 3.798039 1.762652 0.000000 4.591855 7.561993 7.427813 2.194821 2.794405 3.465755 4.483112 3.521491 2.761036 4.107772 3.594316 4.403669 1.094087 4.621122 5.568953 5.764570 6.834323 8.900159 2.535862 3.754369 5.153984 3.186109 3.681369 2.432415 3.839517 5.150580 4.332802 3.268566 1.768172 1.764472 0.000000 6.605787 7.985743 6.699265 3.573301 4.535133 3.117248 5.228608 5.563678 2.874593 4.453026 2.177079 2.137908 4.720657 1.110584 6.656489 2.876716 6.952150 8.733822 5.242570 4.205657 4.902738 6.254992 2.663732 3.838122 5.184910 4.596668 2.441291 3.082862 4.576813 5.469847 5.362325 0.000000 7.426811 8.178594 7.303950 3.940543 5.287703 3.324995 5.767669 6.170121 3.464558 4.589570 2.171955 2.156948 4.584435 1.108248 7.072026 2.634830 7.376925 8.910637 5.976087 5.298104 5.729772 6.613294 3.789061 4.317361 5.013589 4.645885 2.567235 2.438105 4.049382 5.282367 5.323886 1.768642 0.000000 3.437897 2.369851 3.302245 4.635225 4.285131 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2.929216 3.056574 2.541902 2.571256 0.000000 1.483019 4.939008 4.397909 2.614118 1.538841 2.979202 1.544648 0.000000 5.000308 8.072565 6.794973 1.556191 2.520785 2.565471 4.422129 3.932090 0.000000 3.862831 4.294816 3.373717 2.576028 2.936645 1.524068 1.555696 2.537340 3.936457 0.000000 6.345524 8.682097 7.303573 2.568765 3.891051 2.906603 5.299252 5.136681 1.539708 4.410707 0.000000 5.569800 6.524146 4.982851 2.562264 3.665579 1.370339 3.688371 4.277358 2.885757 2.546374 2.566291 0.000000 4.488600 7.014740 6.453512 1.560732 2.552328 2.555148 3.792817 3.170898 2.537648 3.163537 3.223763 3.566386 0.000000 6.500907 8.037328 6.429112 3.028575 4.267920 2.541070 4.988107 5.269173 2.512391 3.963821 1.540443 1.527820 3.977690 0.000000 2.965916 2.399697 2.482329 4.480211 3.907244 3.934526 1.541538 2.539478 5.919349 2.568039 6.756463 4.984669 4.913092 6.388271 0.000000 6.454840 6.263678 4.571931 3.994864 4.924966 2.563646 4.246000 5.236402 4.389564 3.071951 3.906941 1.522243 4.903867 2.541050 5.253740 0.000000 4.258812 1.399848 1.254038 5.490765 5.084997 4.583674 2.553931 3.891635 6.834965 3.190596 7.471154 5.318942 6.066810 6.805374 1.517231 5.150363 0.000000 6.515230 1.483306 2.728159 7.831263 7.519447 6.781145 4.981477 6.282125 9.174363 5.366210 9.654121 7.313257 8.282890 8.826219 3.773178 6.765729 2.440623 0.000000 2.701733 7.099523 6.329197 2.200489 1.107666 3.489656 3.495424 2.169201 2.780770 3.946636 4.276598 4.590125 2.740755 4.965768 4.702874 5.937777 5.997741 8.417824 0.000000 2.707310 6.474091 5.197228 2.185262 1.112143 2.806670 2.797891 2.156899 2.666992 3.334833 4.002631 3.668287 3.503232 4.175221 4.216110 4.824173 5.186922 7.612174 1.786766 0.000000 2.739611 4.050822 2.624832 3.417839 2.790747 2.824603 1.110888 2.165456 4.516985 2.169492 5.381731 3.663326 4.491016 4.895445 2.163490 4.085810 2.688795 5.066320 3.792310 2.585913 0.000000 2.034747 5.040916 4.956658 2.935467 2.190499 3.423086 2.184489 1.105650 4.351515 2.851659 5.494060 4.790437 2.907485 5.778176 2.745603 5.771255 4.225397 6.471920 2.495331 3.085523 3.085000 0.000000 4.901070 8.167381 6.673692 2.187238 2.598875 2.940978 4.489643 4.053854 1.109632 4.253510 2.162867 3.117339 3.478310 2.715420 6.026082 4.492158 6.850187 9.206175 2.907815 2.268003 4.319690 4.706628 0.000000 5.251798 8.799218 7.683498 2.186753 2.864092 3.505699 5.107284 4.317296 1.108098 4.750749 2.196104 3.953019 2.640243 3.488204 6.546976 5.467362 7.609257 9.984648 2.678735 3.160164 5.296973 4.578361 1.781337 0.000000 4.176317 4.369070 4.018064 2.874592 3.355702 2.165727 2.170870 2.808482 4.338348 1.112127 4.767080 3.223249 2.867972 4.534519 2.757956 3.777533 3.544825 5.533349 4.187436 4.028565 3.076144 2.672165 4.875579 4.993171 0.000000 4.665317 3.901719 2.770841 3.531111 3.939959 2.180900 2.175495 3.485935 4.733828 1.101525 4.969318 2.676785 4.152665 4.202249 2.782015 2.600916 2.838907 4.734484 4.991440 4.158061 2.486189 3.840320 4.966001 5.646783 1.768678 0.000000 7.159932 9.733965 8.265136 3.529086 4.692400 3.969147 6.297321 6.052834 2.188421 5.486142 1.106812 3.508178 4.147155 2.186869 7.785518 4.720338 8.492678 10.684374 4.929947 4.679611 6.292455 6.443375 2.525952 2.507465 5.870724 6.020635 0.000000 6.713953 8.798743 7.646732 2.808688 4.298142 3.151245 5.579129 5.400383 2.184908 4.519201 1.107334 2.940885 2.903852 2.179340 6.931000 4.207575 7.692920 9.803656 4.623476 4.657774 5.858389 5.545936 3.088211 2.565463 4.622694 5.092430 1.777412 0.000000 5.560317 7.627494 7.021120 2.207935 3.520717 2.861964 4.593386 4.193972 2.758322 3.648129 2.892169 3.520450 1.104350 3.705131 5.695719 4.796835 6.711028 8.814231 3.742346 4.351848 5.255889 3.937876 3.828353 2.878809 3.287020 4.472533 3.778757 2.227778 0.000000 4.248315 6.244133 6.004671 2.230810 2.872705 2.790797 3.416966 2.914476 3.522153 2.830056 4.176214 3.954128 1.104104 4.684919 4.254620 5.084416 5.447363 7.552875 3.159908 3.906489 4.318918 2.360992 4.363353 3.703747 2.210519 3.803542 5.164760 3.810083 1.778741 0.000000 4.564345 7.748754 7.277928 2.203716 2.749586 3.515170 4.461217 3.487342 2.803031 4.114678 3.706621 4.517648 1.106886 4.731578 5.541372 5.923622 6.824404 9.084328 2.472225 3.729634 5.136895 3.126112 3.698255 2.454629 3.821414 5.156997 4.437721 3.419828 1.791001 1.785115 0.000000 6.701266 8.401145 6.573024 3.614191 4.565959 3.174035 5.336070 5.633199 2.889657 4.540098 2.184209 2.160506 4.799023 1.112292 6.770007 2.884226 7.097962 9.116412 5.257012 4.198031 5.013949 6.303676 2.650124 3.854493 5.283223 4.712942 2.440587 3.085087 4.669549 5.533084 5.459181 0.000000 7.505471 8.578653 7.003707 3.956738 5.297645 3.330503 5.818597 6.214916 3.476417 4.618854 2.188829 2.156625 4.658595 1.109806 7.123562 2.645565 7.420588 9.268647 5.990083 5.266223 5.771999 6.642343 3.775553 4.346855 5.076368 4.687631 2.598791 2.447132 4.158983 5.307965 5.456049 1.767707 0.000000 3.490082 2.508583 3.261444 4.678063 4.291588 4.204513 2.203175 2.905642 6.207444 2.772526 6.979606 5.317213 4.754712 6.719490 1.106562 5.622016 2.145245 3.959206 4.984983 4.833945 3.094912 2.675549 6.496731 6.754217 2.501178 3.042340 8.048522 6.980113 5.474773 3.902541 5.375825 7.254823 7.375480 0.000000 2.481406 2.767784 3.076299 5.021773 4.125010 4.726007 2.171500 2.652822 6.406169 3.509027 7.417496 5.833547 5.469598 7.157511 1.109046 6.198828 2.139076 4.121062 4.752725 4.367119 2.576275 2.873453 6.418852 6.928901 3.706253 3.829985 8.398660 7.654416 6.368951 4.840830 5.922586 7.457360 7.976437 1.770548 0.000000 7.258855 6.662086 5.215128 4.569184 5.681156 3.181172 4.968137 5.951408 4.967755 3.601526 4.242879 2.182255 5.189490 2.958535 5.843923 1.109124 5.703827 7.101780 6.649707 5.728221 4.979535 6.329194 5.251025 5.982233 4.037723 3.067041 5.037001 4.290940 4.875550 5.310226 6.250930 3.509810 2.670206 6.036696 6.864663 0.000000 6.081509 5.280484 3.537496 4.303170 4.961903 2.777113 3.732148 4.964457 4.974425 2.730224 4.763230 2.211196 5.220613 3.496842 4.516286 1.101718 4.194653 5.700788 6.042662 4.845996 3.521303 5.524865 5.012478 6.046933 3.512278 1.956701 5.641193 5.066520 5.284776 5.204943 6.252255 3.758978 3.731573 4.949017 5.473453 1.787606 0.000000 7.073138 7.015897 5.100185 4.657668 5.511433 3.367353 5.006880 5.962830 4.756311 4.019211 4.166830 2.163974 5.724997 2.647526 6.060235 1.107496 5.858065 7.396688 6.500050 5.212402 4.637252 6.615071 4.656044 5.849702 4.821114 3.555166 4.775151 4.648357 5.609044 6.027798 6.679473 2.586345 2.653493 6.547735 6.934110 1.775305 1.780979 0.000000 0.992515 5.489219 4.738719 4.095758 2.615937 4.463278 2.742599 2.021770 4.982490 4.130813 6.331597 5.530327 4.964443 6.388290 3.371649 6.365954 4.429483 6.687083 2.911729 2.407291 2.565760 2.863604 4.664837 5.307038 4.667684 4.836564 7.070531 6.852580 6.000064 4.883742 5.072821 6.423567 7.431743 4.114762 2.896147 7.272218 5.993871 6.844795 0.000000 6.995486 2.133659 2.721310 7.759065 7.654544 6.554233 5.132792 6.554574 9.043330 5.213396 9.350850 6.909939 8.225620 8.408326 4.145507 6.177576 2.742660 1.103138 8.623243 7.736926 5.195553 6.770236 9.106202 9.919586 5.401713 4.406300 10.371879 9.471786 8.634807 7.541015 9.117511 8.715854 8.736752 4.303813 4.723163 6.404620 5.112840 6.784133 7.142989 0.000000 7.172009 2.058771 3.793709 8.642312 8.316610 7.651316 5.798763 6.995788 10.043349 6.185042 10.539208 8.243582 8.954142 9.767452 4.456420 7.721592 3.319019 1.098924 9.157941 8.492109 5.998401 7.052481 10.133581 10.806925 6.200744 5.607779 11.591762 10.619280 9.482108 8.137856 9.721293 10.115072 10.188625 4.438220 4.703222 7.979993 6.677128 8.400463 7.433202 1.816530 0.000000 6.576335 2.134274 2.706637 8.161059 7.715949 7.130434 5.231561 6.518444 9.425889 5.800796 9.964827 7.616453 8.779078 9.090457 4.113760 7.051302 2.727173 1.103065 8.615968 7.661011 5.098307 6.856111 9.328253 10.255655 6.139020 5.182195 10.950535 10.228453 9.369718 8.131179 9.549994 9.251926 9.588445 4.542925 4.284080 7.511495 5.962129 7.553478 6.601151 1.796447 1.816750 0.000000 0.6631448 0.2396699 0.1931011 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= 223 223 223 224 225 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11096 LenP2D= 35774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.93D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 224 225 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -810.147686887507 -810.205632448207 -0.057945560700 -810.480959324772 -0.275326876565 -809.542129253530 0.938830071243 -810.484926391255 -0.942797137726 -810.588604038772 -0.103677647517 -810.589608481219 -0.001004442447 -810.589878406246 -0.000269925027 -810.589907385416 -0.000028979171 -810.589911550623 -0.000004165207 -810.590192062565 -0.000280511942 -810.590192583011 -0.000000520446 -810.590192473661 0.000000109349 -810.590192802522 -0.000000328861 -810.590192823707 -0.000000021185 -810.590192824661 -0.000000000954 -810.590192824900 -0.000000000239 -810.590192824937 -0.000000000037 -810.590192824960 -0.000000000023 -810.590192825 19 8.073077131264e+02 -4.748317159302e+03 1.701429577223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.57499338e-01 5.42101453e-01 -2.46917448e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014074839 -0.027705522 -0.000997418 0.001091302 -0.006463128 -0.018605757 -0.007448741 0.025141713 0.064865208 -0.009240350 -0.004655438 0.007715934 -0.002467648 -0.001256661 -0.007345241 0.005636804 -0.010043418 -0.003078389 -0.000577248 -0.006696431 -0.005270777 -0.002257720 0.006330100 0.002453395 -0.000729305 -0.000231120 -0.000558705 0.006235144 0.010509207 -0.000753193 -0.008226757 0.001039967 -0.000064321 -0.005676411 0.014942237 0.006152590 0.000362217 0.000361632 -0.003892743 -0.007602794 0.000509041 0.001382657 -0.004519603 -0.013212829 -0.000117503 0.011347119 0.003065338 0.000699489 0.004278335 -0.024619317 -0.054651917 0.003392542 0.003208472 -0.004724417 -0.000484731 -0.000898768 -0.001883739 0.003039620 0.002603108 0.002110203 -0.001054073 -0.002801000 -0.005499957 -0.001993197 0.007444261 0.002887598 0.001391645 0.001560651 0.001458681 -0.000029999 -0.002488652 -0.001775310 0.003226200 -0.003467611 -0.000454956 -0.002221346 -0.007358890 -0.002444398 -0.001205362 0.000205750 0.000623363 0.000632116 0.000318460 0.000011552 -0.002441206 0.003963168 -0.002523445 0.005034900 -0.000823303 -0.003995670 -0.003904753 -0.007326880 0.000650024 -0.001025081 0.000643414 0.000993179 0.001238016 0.001239847 0.000119500 0.000403002 0.004013202 0.004493012 -0.002638044 0.005549669 0.001415608 -0.002095905 0.005441727 -0.003998883 -0.000800369 0.003562107 0.000820874 -0.003585356 0.003342741 0.004548875 -0.002126050 0.004456104 0.012017110 0.000640607 0.004660590 0.003161480 0.005670321 0.004305499 -0.000041873 0.006657321 0.001630961 0.004098279 0.064865208 0.009842357 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -810.602827716178 -810.602967158450 -0.000139442272 -810.602967912474 -0.000000754024 -810.603406787208 -0.000438874734 -810.603406745749 0.000000041459 -810.603407026993 -0.000000281244 -810.603407600539 -0.000000573546 -810.603407745268 -0.000000144729 -810.603407748021 -0.000000002753 -810.603407748374 -0.000000000353 -810.603407748435 -0.000000000061 -810.603407748410 0.000000000025 -810.603407748 12 8.064796145090e+02 -4.712202145252e+03 1.683952254109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804307 -18.758374 -18.755073 -10.025628 -9.948629 -9.944047 -9.912269 -9.905927 -9.903389 -9.897147 -9.891383 -9.891137 -9.889740 -9.889666 -9.887571 -9.886013 -9.880427 -9.880121 -1.004484 -0.926495 -0.921266 -0.774105 -0.736589 -0.711553 -0.691148 -0.665811 -0.650267 -0.630620 -0.607161 -0.598292 -0.563280 -0.542326 -0.513608 -0.503141 -0.496594 -0.448702 -0.444252 -0.433172 -0.425138 -0.414941 -0.411650 -0.404838 -0.391187 -0.385087 -0.382695 -0.375650 -0.368435 -0.364716 -0.355463 -0.348996 -0.345246 -0.335466 -0.332507 -0.325851 -0.313889 -0.311822 -0.303103 -0.299532 -0.297633 -0.292758 -0.289769 -0.283536 -0.273204 -0.255517 -0.251006 -0.248335 -0.225626 -0.213672 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80431 -18.75837 -18.75507 -10.02563 -9.94863 -9.94405 -9.91227 -9.90593 -9.90339 -9.89715 -9.89138 -9.89114 -9.88974 -9.88967 -9.88757 -9.88601 -9.88043 -9.88012 -1.00448 -0.92650 -0.92127 -0.77411 -0.73659 -0.71155 -0.69115 -0.66581 -0.65027 -0.63062 -0.60716 -0.59829 -0.56328 -0.54233 -0.51361 -0.50314 -0.49659 -0.44870 -0.44425 -0.43317 -0.42514 -0.41494 -0.41165 -0.40484 -0.39119 -0.38509 -0.38269 -0.37565 -0.36844 -0.36472 -0.35546 -0.34900 -0.34525 -0.33547 -0.33251 -0.32585 -0.31389 -0.31182 -0.30310 -0.29953 -0.29763 -0.29276 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2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13238 0.85943 0.94687 0.91937 1.27950 1.15687 0.99337 0.50403 0.43241 0.21337 1.13243 0.85925 0.95361 0.89303 1.02900 1.16909 1.21189 0.21295 0.37860 0.42561 1.13253 0.85916 0.97547 0.85697 1.24683 1.08824 1.04259 0.43925 0.31068 0.29650 1.17437 0.81388 0.71957 0.55939 0.86498 0.85546 0.84960 -0.04684 -0.01734 -0.05927 1.17432 0.81404 0.72216 0.66121 0.86815 0.89887 0.88957 0.10770 0.20401 0.20735 1.17440 0.81383 0.74046 0.45537 0.87163 0.89578 0.79980 -0.07695 -0.12698 0.15809 1.17433 0.81407 0.72352 0.55694 0.84612 0.86651 0.90581 0.00585 -0.01348 0.15317 1.17446 0.81396 0.73666 0.58357 0.85973 0.79812 0.87850 0.04066 0.07493 0.19755 1.17430 0.81415 0.72149 0.65436 0.87059 0.88575 0.90084 0.11957 0.13691 0.17937 1.17423 0.81405 0.71589 0.71702 0.87999 0.90808 0.89449 0.12590 0.24290 0.22181 1.17428 0.81422 0.72104 0.63533 0.89373 0.85576 0.91165 0.17954 0.06099 0.20891 1.17443 0.81390 0.74514 0.46433 0.87748 0.89399 0.78108 -0.04588 -0.05880 0.19956 1.17426 0.81423 0.72342 0.72104 0.91903 0.91459 0.86884 0.24934 0.24525 0.15533 1.17428 0.81417 0.72317 0.64933 0.86730 0.89634 0.90610 0.09201 0.16815 0.20658 1.17422 0.81410 0.72287 0.67964 0.87393 0.89513 0.92706 0.11151 0.16160 0.20233 1.17420 0.81428 0.72219 0.73962 0.92374 0.88922 0.91464 0.22648 0.19941 0.22590 1.17469 0.81390 0.80618 0.26585 0.80228 0.84215 0.77322 0.05950 0.11121 0.12187 1.17437 0.81433 0.75134 0.67141 0.82853 0.83404 0.96671 0.14433 0.12848 0.19242 0.51270 0.25990 0.51237 0.29126 0.51167 0.24454 0.52006 0.24947 0.51436 0.28873 0.51507 0.28116 0.51212 0.27706 0.51594 0.23568 0.51475 0.27980 0.51500 0.27919 0.51237 0.26031 0.51431 0.26978 0.51138 0.27220 0.51122 0.27539 0.51284 0.27367 0.50707 0.25136 0.50051 0.21159 0.50763 0.26643 0.51214 0.24641 0.50992 0.26730 0.48957 0.18619 0.51018 0.25052 0.51312 0.25337 0.51003 0.24951 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.437588 -0.265472 -0.248214 0.286192 -0.547384 0.294566 -0.032853 -0.158136 -0.457330 -0.694348 -0.455456 0.154778 -0.785323 -0.497428 -0.562395 -0.829671 0.229141 -0.505956 0.227405 0.196370 0.243791 0.230477 0.196913 0.203774 0.210824 0.248384 0.205449 0.205815 0.227324 0.215903 0.216420 0.213390 0.213489 0.241575 0.287902 0.225942 0.241447 0.222784 0.324241 0.239300 0.233503 0.240453 0.00000 -2.09765513e-01 4.79926158e-01 -1.20702165e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5332 1.2199 -0.3068 1.3662 -97.4870 -115.8226 -108.2916 4.9501 -2.7315 -3.9519 9.7134 -8.6222 -1.0912 4.9501 -2.7315 -3.9519 101.9360 28.2812 24.2219 -3.0865 28.3268 2.8345 2.4557 -19.3564 5.1240 -13.5660 -4631.0395 -1948.0921 -480.3753 198.4376 19.8058 33.4733 -61.1714 38.5964 -71.9754 -1135.0514 -982.3316 -355.3437 -53.9116 2.3728 -26.0233 0 -810.6034077 3.605E-9 2.949E-5 7.2216923,-6.410407,-0.8112852,3.6802902,-2.0308313,-2.9381461 C01 [X(C15H24O3)] -0.2097655 0.4799262 -0.1207022 @ 0.000001843 0.000085723 0.000000092 -0.000007398 -0.000015758 0.000026365 -0.000006625 -0.000050983 -0.000046199 -0.000035533 0.000024355 -0.000119053 0.000085227 -0.000018437 0.000053957 -0.000027262 0.000000726 0.000019922 0.000016752 0.000056932 -0.000020727 0.000010627 -0.000099895 0.000048214 -0.000023297 0.000006118 0.000022628 0.000077158 -0.000037764 -0.000012294 0.000008603 -0.000005177 0.000024223 -0.000013511 0.000043056 0.000016064 0.000017061 0.000008214 0.000110826 0.000023833 0.000005969 -0.000015761 -0.000069375 -0.000023034 0.000022253 -0.000004061 -0.000007042 -0.000023515 0.000037193 0.000080595 0.000046874 -0.000001340 -0.000026085 -0.000029862 -0.000022452 0.000003679 -0.000002096 -0.000016643 0.000017623 -0.000001331 -0.000013563 -0.000010164 -0.000002272 -0.000020987 0.000007472 0.000003792 -0.000005273 0.000005383 0.000003426 -0.000004327 -0.000000218 0.000011556 -0.000017505 0.000001042 0.000003057 -0.000013258 -0.000000945 -0.000012003 -0.000008652 0.000017882 -0.000006023 -0.000000108 0.000002844 -0.000004220 -0.000009395 0.000004148 -0.000013338 -0.000001185 -0.000013330 -0.000019583 -0.000011991 -0.000010059 -0.000004338 -0.000006051 0.000006133 0.000001257 -0.000000225 0.000009019 0.000002826 0.000008715 -0.000024909 -0.000000577 0.000006562 -0.000002615 -0.000019456 0.000013174 0.000004057 -0.000010418 0.000023396 0.000002034 -0.000008103 0.000010060 0.000002992 0.000000877 -0.000023623 -0.000026077 -0.000006756 0.000003385 -0.000002627 -0.000017691 0.000012923 0.000000302 -0.000015180 0.000007129 -0.000021179 -0.000007412 228.1586999999999 AuxInfo=1/0/N:16,13,18,11,14,9,10,15,5,12,7,6,8,17,4,1,3,2/CRV:10.3,12.3,14.3,17.1/rA:42OOO1CCC3CCCCCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s4;s6s7;s9;s6;s4;s11s12;s7;s12;s2s3s15;s2;s5;s5;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000278211 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:16,13,18,11,14,9,10,15,5,12,7,6,8,17,4,1,3,2/CRV:10.3,12.3,14.3,17.1/rA:42OOO1CCC3CCCCCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s4;s6s7;s9;s6;s4;s11s12;s7;s12;s2s3s15;s2;s5;s5;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23041.inp" -scrdir="/scratch/" chk=000278211-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 000278211 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 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 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 (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| 0.000459 0.000089 0.029916 0.007296 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.712384e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1411.1668608445 228 528 228 69 69 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 42 42 42 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 0 228.1586999999999 AuxInfo=1/0/N:16,13,18,11,14,9,10,15,5,12,7,6,8,17,4,1,3,2/CRV:10.3,12.3,14.3,17.1/rA:42OOO1CCC3CCCCCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s4;s6s7;s9;s6;s4;s11s12;s7;s12;s2s3s15;s2;s5;s5;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.191952 0.000000 4.805758 2.326786 0.000000 3.908900 6.654469 5.630584 0.000000 2.486329 6.263909 5.321791 1.565526 0.000000 4.353714 5.775550 4.533673 1.546416 2.524185 0.000000 2.501914 3.761619 2.929216 3.056574 2.541902 2.571255 0.000000 1.483019 4.939009 4.397909 2.614117 1.538841 2.979202 1.544649 0.000000 5.000308 8.072565 6.794973 1.556191 2.520785 2.565472 4.422130 3.932090 0.000000 3.862831 4.294816 3.373717 2.576028 2.936645 1.524067 1.555696 2.537340 3.936458 0.000000 6.345524 8.682096 7.303573 2.568765 3.891051 2.906603 5.299252 5.136681 1.539707 4.410707 0.000000 5.569800 6.524146 4.982850 2.562264 3.665579 1.370338 3.688370 4.277358 2.885757 2.546374 2.566291 0.000000 4.488600 7.014739 6.453512 1.560733 2.552328 2.555149 3.792817 3.170898 2.537648 3.163538 3.223764 3.566387 0.000000 6.500907 8.037328 6.429112 3.028575 4.267919 2.541070 4.988106 5.269173 2.512391 3.963820 1.540443 1.527819 3.977691 0.000000 2.965915 2.399697 2.482329 4.480211 3.907244 3.934526 1.541538 2.539479 5.919349 2.568039 6.756462 4.984668 4.913092 6.388270 0.000000 6.454841 6.263678 4.571932 3.994864 4.924966 2.563646 4.246000 5.236403 4.389564 3.071952 3.906941 1.522242 4.903867 2.541049 5.253740 0.000000 4.258811 1.399848 1.254038 5.490765 5.084997 4.583673 2.553931 3.891636 6.834965 3.190595 7.471154 5.318942 6.066809 6.805373 1.517231 5.150363 0.000000 6.515229 1.483306 2.728159 7.831263 7.519447 6.781145 4.981477 6.282126 9.174363 5.366210 9.654121 7.313257 8.282889 8.826219 3.773178 6.765730 2.440623 0.000000 2.701733 7.099523 6.329197 2.200489 1.107666 3.489656 3.495424 2.169201 2.780770 3.946636 4.276598 4.590125 2.740755 4.965768 4.702874 5.937777 5.997740 8.417824 0.000000 2.707310 6.474091 5.197228 2.185262 1.112143 2.806670 2.797891 2.156899 2.666992 3.334833 4.002630 3.668287 3.503232 4.175221 4.216110 4.824173 5.186922 7.612174 1.786767 0.000000 2.739611 4.050822 2.624831 3.417839 2.790747 2.824603 1.110888 2.165457 4.516986 2.169492 5.381731 3.663326 4.491016 4.895445 2.163489 4.085810 2.688794 5.066320 3.792311 2.585913 0.000000 2.034747 5.040916 4.956658 2.935467 2.190500 3.423086 2.184489 1.105650 4.351516 2.851659 5.494060 4.790437 2.907485 5.778176 2.745602 5.771255 4.225396 6.471919 2.495332 3.085524 3.085001 0.000000 4.901071 8.167381 6.673692 2.187237 2.598875 2.940978 4.489643 4.053854 1.109631 4.253510 2.162867 3.117339 3.478311 2.715420 6.026082 4.492157 6.850187 9.206175 2.907815 2.268004 4.319691 4.706629 0.000000 5.251799 8.799218 7.683498 2.186753 2.864092 3.505700 5.107284 4.317296 1.108098 4.750749 2.196103 3.953019 2.640244 3.488204 6.546976 5.467362 7.609257 9.984648 2.678735 3.160164 5.296973 4.578362 1.781337 0.000000 4.176316 4.369070 4.018063 2.874592 3.355702 2.165727 2.170870 2.808482 4.338349 1.112128 4.767080 3.223250 2.867971 4.534520 2.757955 3.777534 3.544824 5.533349 4.187436 4.028565 3.076144 2.672164 4.875579 4.993172 0.000000 4.665318 3.901719 2.770841 3.531111 3.939960 2.180899 2.175495 3.485936 4.733829 1.101526 4.969318 2.676785 4.152665 4.202249 2.782014 2.600917 2.838906 4.734484 4.991440 4.158061 2.486189 3.840320 4.966002 5.646784 1.768678 0.000000 7.159932 9.733964 8.265135 3.529086 4.692400 3.969147 6.297320 6.052833 2.188420 5.486142 1.106812 3.508177 4.147156 2.186869 7.785517 4.720337 8.492677 10.684374 4.929946 4.679610 6.292455 6.443376 2.525951 2.507465 5.870724 6.020635 0.000000 6.713953 8.798743 7.646731 2.808688 4.298142 3.151245 5.579129 5.400382 2.184908 4.519201 1.107334 2.940885 2.903853 2.179340 6.930999 4.207575 7.692919 9.803656 4.623475 4.657773 5.858389 5.545936 3.088211 2.565462 4.622694 5.092430 1.777412 0.000000 5.560317 7.627493 7.021120 2.207936 3.520717 2.861964 4.593386 4.193972 2.758322 3.648129 2.892169 3.520451 1.104351 3.705131 5.695718 4.796834 6.711028 8.814231 3.742346 4.351849 5.255890 3.937876 3.828353 2.878809 3.287020 4.472533 3.778757 2.227778 0.000000 4.248314 6.244133 6.004671 2.230811 2.872705 2.790798 3.416966 2.914475 3.522153 2.830057 4.176214 3.954128 1.104103 4.684919 4.254620 5.084416 5.447363 7.552875 3.159908 3.906489 4.318918 2.360992 4.363352 3.703747 2.210519 3.803543 5.164759 3.810083 1.778741 0.000000 4.564345 7.748754 7.277928 2.203717 2.749587 3.515171 4.461217 3.487341 2.803031 4.114678 3.706621 4.517648 1.106886 4.731578 5.541371 5.923622 6.824403 9.084327 2.472225 3.729635 5.136896 3.126112 3.698255 2.454630 3.821414 5.156997 4.437722 3.419828 1.791002 1.785114 0.000000 6.701267 8.401145 6.573024 3.614191 4.565959 3.174035 5.336069 5.633199 2.889657 4.540098 2.184209 2.160506 4.799024 1.112292 6.770006 2.884226 7.097962 9.116412 5.257012 4.198031 5.013949 6.303677 2.650124 3.854493 5.283223 4.712942 2.440587 3.085087 4.669549 5.533084 5.459182 0.000000 7.505471 8.578653 7.003707 3.956738 5.297645 3.330503 5.818597 6.214915 3.476416 4.618854 2.188829 2.156626 4.658595 1.109806 7.123561 2.645564 7.420588 9.268647 5.990082 5.266222 5.771999 6.642343 3.775552 4.346854 5.076368 4.687631 2.598790 2.447132 4.158983 5.307965 5.456049 1.767707 0.000000 3.490081 2.508583 3.261444 4.678063 4.291588 4.204512 2.203175 2.905642 6.207444 2.772525 6.979606 5.317212 4.754711 6.719489 1.106562 5.622016 2.145245 3.959206 4.984982 4.833944 3.094911 2.675548 6.496731 6.754217 2.501177 3.042340 8.048521 6.980113 5.474772 3.902541 5.375825 7.254822 7.375480 0.000000 2.481405 2.767784 3.076299 5.021773 4.125011 4.726007 2.171501 2.652823 6.406170 3.509028 7.417496 5.833548 5.469598 7.157511 1.109046 6.198828 2.139077 4.121062 4.752725 4.367120 2.576275 2.873454 6.418853 6.928901 3.706253 3.829985 8.398660 7.654417 6.368951 4.840831 5.922586 7.457361 7.976438 1.770549 0.000000 7.258855 6.662086 5.215127 4.569184 5.681156 3.181172 4.968136 5.951408 4.967755 3.601526 4.242879 2.182255 5.189490 2.958536 5.843923 1.109124 5.703827 7.101780 6.649707 5.728221 4.979535 6.329194 5.251025 5.982233 4.037723 3.067040 5.037000 4.290940 4.875549 5.310226 6.250930 3.509810 2.670206 6.036695 6.864663 0.000000 6.081508 5.280484 3.537495 4.303170 4.961903 2.777112 3.732147 4.964457 4.974425 2.730223 4.763230 2.211196 5.220613 3.496842 4.516286 1.101719 4.194652 5.700788 6.042662 4.845996 3.521303 5.524865 5.012478 6.046933 3.512278 1.956701 5.641192 5.066520 5.284776 5.204943 6.252255 3.758978 3.731573 4.949016 5.473453 1.787606 0.000000 7.073138 7.015896 5.100185 4.657668 5.511432 3.367353 5.006880 5.962830 4.756311 4.019211 4.166830 2.163974 5.724998 2.647526 6.060235 1.107496 5.858065 7.396687 6.500050 5.212401 4.637252 6.615071 4.656044 5.849702 4.821114 3.555166 4.775150 4.648357 5.609044 6.027798 6.679474 2.586345 2.653493 6.547734 6.934110 1.775305 1.780979 0.000000 0.992515 5.489219 4.738719 4.095758 2.615937 4.463278 2.742600 2.021770 4.982490 4.130814 6.331597 5.530327 4.964443 6.388290 3.371649 6.365955 4.429484 6.687083 2.911729 2.407292 2.565760 2.863605 4.664838 5.307038 4.667684 4.836565 7.070531 6.852580 6.000065 4.883742 5.072821 6.423567 7.431743 4.114762 2.896148 7.272218 5.993871 6.844795 0.000000 6.995486 2.133659 2.721310 7.759065 7.654544 6.554232 5.132792 6.554575 9.043330 5.213396 9.350850 6.909939 8.225619 8.408325 4.145507 6.177576 2.742660 1.103138 8.623243 7.736925 5.195552 6.770236 9.106202 9.919586 5.401713 4.406300 10.371878 9.471785 8.634807 7.541015 9.117511 8.715854 8.736752 4.303813 4.723163 6.404620 5.112840 6.784132 7.142990 0.000000 7.172009 2.058771 3.793710 8.642312 8.316610 7.651315 5.798763 6.995789 10.043350 6.185042 10.539208 8.243582 8.954141 9.767452 4.456420 7.721592 3.319019 1.098924 9.157941 8.492109 5.998401 7.052480 10.133581 10.806925 6.200743 5.607779 11.591761 10.619280 9.482108 8.137857 9.721293 10.115072 10.188625 4.438220 4.703221 7.979993 6.677128 8.400463 7.433203 1.816531 0.000000 6.576334 2.134274 2.706637 8.161058 7.715948 7.130433 5.231561 6.518444 9.425888 5.800796 9.964827 7.616453 8.779078 9.090456 4.113759 7.051302 2.727173 1.103065 8.615968 7.661010 5.098306 6.856110 9.328253 10.255655 6.139019 5.182195 10.950534 10.228453 9.369718 8.131179 9.549993 9.251926 9.588445 4.542924 4.284079 7.511494 5.962128 7.553477 6.601151 1.796448 1.816751 0.000000 C15H24O3 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 0 228.1586999999999 AuxInfo=1/0/N:16,13,18,11,14,9,10,15,5,12,7,6,8,17,4,1,3,2/CRV:10.3,12.3,14.3,17.1/rA:42OOO1CCC3CCCCCC3CCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s4;s6s7;s9;s6;s4;s11s12;s7;s12;s2s3s15;s2;s5;s5;s7;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6631447 0.2396700 0.1931011 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= 12246 NPrTT= 61176 LenC2= 11096 LenP2D= 35774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.93D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 224 225 225 225 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -810.172656793011 -810.183388930084 -0.010732137072 -810.450214312128 -0.266825382044 -809.320667794166 1.129546517962 -810.487819912819 -1.167152118654 -810.600532852509 -0.112712939690 -810.602222702315 -0.001689849806 -810.602917582460 -0.000694880146 -810.602952172522 -0.000034590062 -810.603441453371 -0.000489280849 -810.603441782885 -0.000000329514 -810.603442164614 -0.000000381729 -810.603442502228 -0.000000337614 -810.603442556109 -0.000000053881 -810.603442559859 -0.000000003750 -810.603442560364 -0.000000000505 -810.603442560424 -0.000000000060 -810.603442560444 -0.000000000020 -810.603442560 18 8.064794325042e+02 -4.712202066089e+03 1.683952330180e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791262. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.09D+02 7.98D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 2.65D+01 1.59D+00. 126 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.09D-01 2.75D-02. 126 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 2.53D-05 4.57D-04. 60 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.96D-09 4.50D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.89D-13 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 567 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.692 4.256 175.034 -6.920 -6.635 132.744 270.255 22.243 302.688 -21.257 -29.025 249.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3640.400S 2018-03-25T17:24:55.000+02:00 -18.80431 -18.75838 -18.75507 -10.02563 -9.94863 -9.94405 -9.91227 -9.90593 -9.90340 -9.89713 -9.89138 -9.89113 -9.88974 -9.88966 -9.88757 -9.88602 -9.88043 -9.88011 -1.00449 -0.92650 -0.92126 -0.77411 -0.73659 -0.71155 -0.69115 -0.66581 -0.65026 -0.63062 -0.60716 -0.59829 -0.56328 -0.54232 -0.51361 -0.50314 -0.49660 -0.44871 -0.44425 -0.43317 -0.42514 -0.41494 -0.41165 -0.40484 -0.39118 -0.38508 -0.38270 -0.37565 -0.36844 -0.36471 -0.35546 -0.34900 -0.34524 -0.33547 -0.33250 -0.32585 -0.31389 -0.31182 -0.30310 -0.29953 -0.29763 -0.29275 -0.28977 -0.28353 -0.27320 -0.25552 -0.25100 -0.24833 -0.22563 -0.21367 -0.18853 -0.04247 -0.00320 0.04226 0.04879 0.07723 0.08099 0.08971 0.09691 0.10110 0.10979 0.11799 0.12426 0.12598 0.13004 0.13076 0.13849 0.14068 0.14543 0.15122 0.15488 0.15828 0.16544 0.16794 0.17268 0.17351 0.17637 0.17989 0.18531 0.19359 0.19728 0.20248 0.20441 0.21196 0.21521 0.21929 0.22881 0.23356 0.23792 0.23970 0.24836 0.25043 0.25671 0.26099 0.26917 0.27112 0.27672 0.29031 0.29949 0.30184 0.31982 0.32584 0.33129 0.33782 0.34224 0.34526 0.35442 0.36389 0.37479 0.38108 0.38677 0.39387 0.40461 0.41198 0.41728 0.42641 0.43677 0.44058 0.45833 0.46678 0.47735 0.48536 0.48950 0.49719 0.50579 0.51717 0.53464 0.54190 0.54679 0.56508 0.56897 0.59135 0.60255 0.60722 0.62048 0.63231 0.65144 0.66158 0.69288 0.71423 0.73308 0.76355 0.77861 0.79304 0.81675 0.82589 0.83267 0.84026 0.86641 0.87360 0.88385 0.89054 0.89748 0.90799 0.93939 0.94563 0.97476 0.99200 1.00566 1.02437 1.03790 1.04488 1.04979 1.05948 1.07832 1.08593 1.09069 1.10874 1.11214 1.11554 1.13090 1.14282 1.15920 1.16817 1.18143 1.19610 1.20773 1.23045 1.24127 1.25768 1.28622 1.31742 1.33241 1.36800 1.40553 1.40902 1.46433 1.53028 1.54407 1.65947 1.73081 1.74942 22.39011 22.45445 22.50642 22.54545 22.58698 22.60190 22.63783 22.64747 22.66759 22.68575 22.69061 22.69713 22.70262 22.75561 22.81699 41.50704 41.53196 41.55336 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.437602 -0.265466 -0.248202 0.285923 -0.547173 0.294743 -0.032828 -0.158123 -0.457426 -0.694330 -0.455541 0.154574 -0.785210 -0.497354 -0.562526 -0.829589 0.229149 -0.505956 0.227375 0.196343 0.243809 0.230493 0.196946 0.203796 0.210825 0.248400 0.205470 0.205841 0.227309 0.215903 0.216415 0.213388 0.213483 0.241607 0.287929 0.225909 0.241416 0.222781 0.324239 0.239300 0.233504 0.240457 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 O O O C C C C C C C C C C C C C C C -0.113363 -0.265466 -0.248202 0.285923 -0.123455 0.294743 0.210982 0.072370 -0.056684 -0.235106 -0.044230 0.154574 -0.125584 -0.070483 -0.032990 -0.139483 0.229149 0.207305 0.00000 2.00843082e-01 4.73880392e-01 1.54550857e-01 1.94691757e+02 4.25593558e+00 1.75033954e+02 -6.92010731e+00 -6.63462474e+00 1.32744383e+02 -5.6391 0.0007 0.0008 0.0010 9.8464 13.9629 23.7999 39.6491 46.2544 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7010 39.6331 46.1490 76.4790 96.6374 104.9048 113.5517 131.3296 148.0330 159.4282 202.4943 206.5683 234.8120 252.7868 271.5264 292.2284 304.6031 319.8902 328.0080 346.5385 370.7322 382.3819 393.2993 408.2896 434.9182 473.6207 486.0242 526.1455 545.4534 559.8909 585.5970 634.8715 665.3858 683.0261 792.1876 807.7871 835.4266 846.9999 865.3560 876.0678 885.0460 916.5655 933.9612 954.3731 964.0763 975.1817 985.9712 1008.2235 1024.1011 1046.2915 1056.9460 1075.8653 1098.0020 1111.6187 1113.9693 1122.6944 1129.0998 1130.2263 1147.9028 1152.6649 1164.1243 1173.5053 1186.7191 1194.8068 1205.9147 1218.3376 1236.5763 1264.4674 1274.1980 1299.2696 1313.1581 1319.0359 1333.5629 1336.8098 1340.0563 1349.5626 1352.5051 1370.4389 1373.0927 1384.8281 1392.8631 1421.5892 1438.3104 1449.0558 1452.8618 1454.3477 1457.8459 1464.1117 1464.3393 1468.0044 1473.9724 1476.5762 1488.4569 1493.1964 1638.3198 1677.2664 2940.1475 2945.0801 2946.5085 2960.2203 2964.1223 2974.3750 2977.3153 2980.3641 2982.7889 2995.5739 3003.3246 3018.2750 3023.2418 3029.5551 3037.9301 3042.7341 3044.9031 3069.1251 3074.3028 3082.3735 3092.0288 3104.1884 3148.1923 3534.6502 5.6900 3.8925 4.0124 3.3867 1.1975 1.1060 2.7510 2.6267 2.2293 3.7074 1.3595 4.9581 2.0775 2.8968 2.3207 2.4468 2.0547 2.7441 1.7822 2.7024 2.2103 2.1295 2.7040 3.1136 3.5621 2.7960 3.0442 3.0952 3.5784 2.7217 2.5285 3.3384 4.7951 3.1925 2.4498 2.5675 3.0500 1.9273 1.7527 2.1319 2.3050 2.1783 2.0209 4.9708 2.1097 1.8234 1.6542 1.5523 2.2081 1.7708 2.9523 1.6558 2.7027 1.3282 2.0607 2.2087 2.0939 2.0075 1.4433 1.7906 1.3917 2.0027 1.8917 1.7032 1.7725 1.6628 1.5641 1.4451 1.3540 1.2860 1.4857 1.7866 1.4893 1.5210 1.4821 1.5535 1.5569 1.6763 1.1959 1.1981 1.2185 1.1930 1.0878 1.0837 1.0505 1.0912 1.0770 1.0557 1.0643 1.0660 1.0714 1.0806 1.0634 1.0702 8.7652 7.4173 1.0627 1.0694 1.0638 1.0409 1.0599 1.0808 1.0386 1.0734 1.0619 1.0834 1.0297 1.0918 1.0968 1.0953 1.0940 1.1025 1.0961 1.0972 1.0896 1.0981 1.0945 1.1045 1.1046 1.0657 0.0019 0.0036 0.0050 0.0117 0.0066 0.0072 0.0209 0.0267 0.0288 0.0555 0.0328 0.1246 0.0675 0.1091 0.1008 0.1231 0.1123 0.1654 0.1130 0.1912 0.1790 0.1834 0.2464 0.3058 0.3970 0.3695 0.4237 0.5048 0.6273 0.5027 0.5109 0.7928 1.2508 0.8775 0.9058 0.9871 1.2542 0.8146 0.7733 0.9641 1.0638 1.0782 1.0386 2.6675 1.1553 1.0217 0.9475 0.9297 1.3645 1.1421 1.9432 1.1292 1.9198 0.9670 1.5067 1.6403 1.5728 1.5109 1.1205 1.4017 1.1112 1.6249 1.5696 1.4326 1.5187 1.4542 1.4091 1.3613 1.2952 1.2790 1.5095 1.8314 1.5605 1.6014 1.5681 1.6671 1.6780 1.8549 1.3285 1.3537 1.3928 1.4205 1.3259 1.3407 1.3065 1.3599 1.3486 1.3334 1.3446 1.3535 1.3714 1.3881 1.3880 1.4059 13.8615 12.2942 5.4127 5.4650 5.4417 5.3740 5.4867 5.6338 5.4243 5.6176 5.5666 5.7277 5.4721 5.8599 5.9064 5.9232 5.9487 6.0138 5.9873 6.0892 6.0676 6.1470 6.1654 6.2704 6.4505 7.8444 1.6926 0.2304 0.3925 0.1670 0.5540 0.3729 2.6587 1.4579 0.7641 7.0621 0.6474 1.0183 8.8181 13.5455 3.5283 5.9904 35.6605 2.5232 32.3572 32.6595 31.3132 7.7492 1.6281 2.5916 9.1778 4.0602 6.8273 2.2812 6.0869 0.2890 1.5926 1.2266 3.4908 3.3921 3.0066 3.5870 12.3444 1.7733 1.5352 8.4655 1.5231 40.3166 2.2002 21.2583 56.0059 11.3250 19.2944 5.4664 28.7242 2.5933 10.1160 6.5102 12.7858 11.0708 76.7651 55.2338 108.4795 6.4866 4.8752 27.8817 0.5716 11.0539 35.4228 15.0948 21.0010 4.1676 40.3721 7.6234 22.2713 2.9883 26.2112 2.4763 4.8220 28.2800 4.2444 13.5613 1.1121 2.2975 20.8306 28.3399 8.7477 22.6417 29.5477 3.5103 14.2320 7.5417 4.9636 10.0030 5.2965 14.9208 12.6327 4.8034 14.2736 12.3232 141.5852 1.1638 42.4668 27.0193 12.1500 52.7595 39.1871 16.0961 26.2456 23.0852 25.4713 58.2422 34.0382 10.8563 52.5930 22.3426 30.7778 58.9185 48.3270 44.6449 11.4477 36.2436 29.1757 28.0629 17.8366 6.0977 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.03 0.06 -0.14 -0.15 -0.18 0.12 0.20 0.25 0.02 -0.01 -0.02 -0.02 0.00 0.01 0.03 0.00 0.01 0.00 0.03 0.06 -0.01 0.02 0.05 0.00 -0.02 -0.07 0.04 0.02 0.06 0.02 -0.03 -0.09 0.03 -0.01 -0.01 0.06 -0.01 -0.03 0.02 -0.02 -0.06 0.01 0.05 0.08 0.03 0.00 0.02 0.01 0.05 0.07 -0.14 -0.16 -0.22 -0.03 -0.01 0.00 -0.05 0.00 0.01 0.00 0.04 0.07 0.01 0.03 0.05 -0.04 -0.02 -0.06 0.00 -0.03 -0.09 0.07 0.00 0.06 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