Gaussian 09 GINC-KIMIK2024 CBGUSER 000229897 EM64L-G09RevD.01 5-Jan-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 212.15929999999992 0 1 AuxInfo=1/0/N:9,15,7,5,3,4,6,17,16,14,13,8,12,11,10,2,1/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:39OO1CCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s1;s11;s11;s12;s12;s13;s14s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20759.inp" -scrdir="/scratch/" chk=000229897.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 000229897 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 15 16 16 17 10 11 10 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 30 31 32 12 13 14 15 16 33 17 34 35 36 37 17 38 39 1.3926 1.4071 1.2023 1.5347 1.5344 1.1076 1.1073 1.5333 1.1075 1.1074 1.5353 1.107 1.107 1.5328 1.1106 1.1082 1.527 1.1077 1.1077 1.5023 1.1128 1.1125 1.096 1.0959 1.0959 1.4077 1.3981 1.4034 1.489 1.3967 1.0876 1.3982 1.0893 1.0967 1.0993 1.1057 1.399 1.0885 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 30 30 31 1 1 2 1 1 12 11 11 14 11 11 16 12 12 17 12 12 12 35 35 36 13 13 17 14 14 16 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 11 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 2 8 8 12 13 13 14 15 15 16 33 33 17 34 34 35 36 37 36 37 37 17 38 38 16 39 39 120.9503 111.3709 109.9051 109.9553 109.8497 109.8519 105.7557 111.164 109.7628 109.825 110.0442 110.0732 105.8344 111.4395 110.0056 110.0202 109.7382 109.7523 105.7268 111.1585 110.2551 110.1196 109.6567 109.895 105.609 111.6904 109.8737 109.887 109.6979 109.7026 105.8204 110.9007 110.71 110.9643 108.4268 110.4802 105.1852 111.6395 111.1669 111.6491 107.3808 107.381 107.3907 122.6312 106.7304 130.635 121.5859 115.1273 123.0688 117.0163 121.4592 121.5224 118.4133 120.0215 121.5637 120.9005 119.4584 119.6411 112.8596 111.5775 110.1946 107.4271 107.303 107.2169 119.9917 119.8429 120.1651 120.6078 119.6163 119.7758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 28 28 29 29 1 1 13 13 1 1 12 12 11 11 15 15 11 11 11 14 14 14 11 11 33 33 12 12 34 34 13 13 38 38 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 10 10 11 11 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 8 12 13 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 30 31 32 30 31 32 30 31 32 1 2 1 2 1 2 14 15 14 15 16 33 16 33 17 34 17 34 35 36 37 35 36 37 17 38 17 38 16 39 16 39 14 39 14 39 2.0905 -177.3131 -68.5265 116.6813 -179.9641 -57.9831 57.976 -57.9934 63.9875 179.9467 58.028 -179.991 -64.0319 179.9856 58.041 -58.0418 57.9829 -63.9618 179.9555 -57.9467 -179.8913 64.0259 -179.7267 58.4499 -57.6943 58.4561 -63.3673 -179.5116 -57.811 -179.6344 64.2214 179.9964 -58.0322 58.0098 -57.9044 64.067 -179.891 57.869 179.8405 -64.1175 -175.8481 -55.4433 60.9636 -53.677 66.7278 -176.8653 61.9891 -177.6061 -61.1992 60.1232 -179.9933 -60.0908 -61.9493 57.9341 177.8367 -177.7842 -57.9007 62.0018 -147.1954 33.4664 91.0532 -88.285 -23.7285 156.9332 -174.1824 6.3337 0.19 -179.2938 174.2479 -5.3126 -0.4581 179.9813 0.0886 -179.8126 179.5722 -0.3291 -168.4887 -47.4085 71.5783 12.0507 133.131 -107.8823 0.4454 -179.7798 179.9988 -0.2264 -0.09 -179.9972 179.811 -0.0961 -0.1845 179.7225 -179.9587 -0.0516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 8644 LenP2D= 27317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.82D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00298 0.00303 0.00316 0.00329 0.00341 0.00409 0.00756 0.01298 0.01612 0.01927 0.02010 0.02078 0.02093 0.02107 0.02116 0.02118 0.02125 0.03120 0.03415 0.03431 0.03466 0.03487 0.03598 0.03698 0.04593 0.04758 0.04771 0.04781 0.04809 0.04856 0.05247 0.05485 0.05567 0.07234 0.07386 0.08246 0.08376 0.08404 0.08426 0.08427 0.09615 0.12106 0.12253 0.12265 0.12277 0.12285 0.13185 0.15248 0.15739 0.16000 0.16000 0.16000 0.16002 0.16006 0.16020 0.16035 0.16069 0.20850 0.21895 0.21908 0.21913 0.21925 0.21980 0.22006 0.22576 0.23263 0.24401 0.24995 0.25499 0.25945 0.28951 0.28988 0.29021 0.29096 0.29614 0.30107 0.31226 0.32208 0.32334 0.32495 0.32753 0.32838 0.32847 0.32854 0.32862 0.32875 0.32883 0.32914 0.32922 0.33125 0.33605 0.33792 0.33994 0.34124 0.34136 0.34267 0.34853 0.34942 0.34996 0.35060 0.36468 0.39748 0.41693 0.44424 0.45551 0.45802 0.46383 0.47218 0.49338 0.88927 RFO step: Lambda=-2.64506747D-08. 1 2 3 0.00123066 0.00000123 0.00000000 0.00000055 0.00000007 0.00000007 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 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 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 2.68294 2.72091 2.35385 2.92013 2.92023 2.09755 2.09784 2.91832 2.09842 2.09834 2.92119 2.09814 2.09835 2.91496 2.09068 2.09387 2.91781 2.09622 2.09621 2.86947 2.09746 2.08838 2.09100 2.08930 2.09102 2.67902 2.66038 2.68066 2.86255 2.66810 2.06828 2.67029 2.07204 2.08419 2.08894 2.08939 2.67130 2.06946 2.07006 2.09204 1.97716 1.90710 1.90711 1.90769 1.90692 1.85381 1.97128 1.90595 1.90566 1.90924 1.91343 1.85461 1.97733 1.90904 1.90845 1.90562 1.90544 1.85388 1.95761 1.92103 1.91332 1.90572 1.90982 1.85338 1.97198 1.90518 1.90485 1.91194 1.91205 1.85411 1.97501 1.91754 1.95065 1.87112 1.89685 1.84659 1.93719 1.94659 1.93705 1.88112 1.87782 1.88127 2.15286 1.90976 2.22048 2.10444 2.03428 2.14155 2.03599 2.12745 2.11974 2.08325 2.07978 2.12015 2.12504 2.06911 2.08904 1.93567 1.94429 1.92980 1.89048 1.88920 1.87220 2.08625 2.09315 2.10379 2.09423 2.09213 2.09681 0.02679 -3.10182 -1.25332 1.96812 -3.14011 -1.01160 1.00940 -1.00878 1.11973 3.14074 1.01271 3.14122 -1.12096 -3.13693 1.01604 -1.00737 1.01525 -1.11497 -3.13838 -1.00647 -3.13668 1.12309 -3.12010 1.03762 -0.99482 1.03643 -1.08903 -3.12148 -0.99079 -3.11625 1.13448 3.13928 -1.01202 1.00750 -1.01178 1.12010 3.13962 1.00805 3.13993 -1.12374 -3.05950 -0.96891 1.07542 -0.92531 1.16527 -3.07358 1.09641 -3.09619 -1.05186 1.04276 3.14064 -1.04459 -1.08533 1.01255 3.11052 -3.11269 -1.01481 1.08315 -2.77999 0.37523 1.38623 -1.74175 -0.60225 2.55296 -3.06787 0.07021 -0.01116 3.12692 3.07150 -0.06725 0.01160 -3.12715 0.00219 3.14084 -3.13590 0.00275 -2.89225 -0.78509 1.29507 0.24565 2.35282 -1.85021 -0.00275 3.13927 3.13594 -0.00523 0.00612 3.14123 -3.13249 0.00261 -0.00583 -3.14091 3.13533 0.00025 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00035 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00007 -0.00003 0.00002 -0.00003 -0.00003 -0.00003 -0.00001 0.00006 -0.00001 0.00001 -0.00009 0.00000 -0.00006 -0.00001 -0.00002 0.00002 -0.00004 0.00001 -0.00001 -0.00002 0.00020 -0.00004 0.00005 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00004 -0.00004 0.00003 -0.00005 0.00003 -0.00004 0.00004 0.00001 0.00003 -0.00004 0.00001 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0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00029 -0.00029 0.00035 0.00048 -0.00034 -0.00031 -0.00030 -0.00035 -0.00032 -0.00031 -0.00035 -0.00032 -0.00031 -0.00043 -0.00043 -0.00043 -0.00040 -0.00040 -0.00040 -0.00040 -0.00040 -0.00040 -0.00042 -0.00039 -0.00042 -0.00043 -0.00040 -0.00043 -0.00045 -0.00041 -0.00045 -0.00003 -0.00006 -0.00006 -0.00004 -0.00007 -0.00007 -0.00003 -0.00007 -0.00006 -0.00068 -0.00070 -0.00079 -0.00068 -0.00070 -0.00079 -0.00066 -0.00068 -0.00077 0.00000 0.00000 0.00000 0.00005 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00045 -0.00046 -0.00039 -0.00039 -0.00038 -0.00039 0.00004 0.00001 -0.00011 -0.00013 -0.00003 -0.00004 0.00010 0.00009 0.00005 0.00009 0.00007 0.00012 -0.00072 -0.00081 -0.00076 -0.00075 -0.00083 -0.00079 -0.00003 -0.00004 -0.00002 -0.00003 0.00002 0.00006 -0.00003 0.00001 -0.00003 -0.00006 -0.00002 -0.00005 0.00002 -0.00024 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00007 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00010 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00008 0.00002 0.00007 -0.00007 -0.00001 -0.00005 -0.00002 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00023 -0.00003 0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00006 0.00007 -0.00004 0.00002 -0.00003 0.00005 -0.00004 0.00001 0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00006 0.00011 -0.00004 -0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00003 -0.00005 -0.00005 0.00010 0.00030 -0.00021 -0.00011 0.00001 0.00010 -0.00012 0.00010 -0.00014 0.00004 0.00006 -0.00007 0.00001 -0.00011 -0.00008 0.00011 -0.00006 0.00009 0.00006 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00093 -0.00091 0.00194 0.00224 -0.00072 -0.00067 -0.00065 -0.00068 -0.00062 -0.00060 -0.00066 -0.00060 -0.00059 -0.00031 -0.00035 -0.00035 -0.00035 -0.00039 -0.00039 -0.00035 -0.00039 -0.00039 0.00007 0.00005 -0.00003 0.00004 0.00001 -0.00007 0.00004 0.00001 -0.00007 -0.00041 -0.00041 -0.00037 -0.00038 -0.00038 -0.00034 -0.00037 -0.00037 -0.00033 -0.00055 -0.00041 -0.00047 -0.00049 -0.00035 -0.00041 -0.00044 -0.00030 -0.00036 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00001 0.00002 0.00003 -0.00160 -0.00158 -0.00167 -0.00165 -0.00169 -0.00167 0.00012 -0.00019 -0.00020 -0.00050 -0.00014 -0.00015 0.00014 0.00013 0.00011 0.00012 0.00041 0.00042 -0.00109 -0.00129 -0.00120 -0.00141 -0.00162 -0.00152 0.00002 0.00002 0.00003 0.00003 0.00004 0.00004 0.00003 0.00003 -0.00010 -0.00011 -0.00011 -0.00011 2.68296 2.72067 2.35386 2.92013 2.92023 2.09753 2.09783 2.91834 2.09842 2.09832 2.92120 2.09813 2.09833 2.91503 2.09066 2.09386 2.91784 2.09620 2.09620 2.86937 2.09745 2.08838 2.09098 2.08927 2.09100 2.67898 2.66045 2.68068 2.86262 2.66802 2.06827 2.67024 2.07202 2.08417 2.08896 2.08935 2.67129 2.06945 2.07005 2.09227 1.97713 1.90712 1.90712 1.90773 1.90688 1.85381 1.97127 1.90596 1.90567 1.90928 1.91338 1.85462 1.97733 1.90906 1.90843 1.90565 1.90543 1.85388 1.95755 1.92110 1.91329 1.90574 1.90980 1.85343 1.97194 1.90519 1.90487 1.91196 1.91203 1.85413 1.97503 1.91752 1.95060 1.87124 1.89681 1.84658 1.93717 1.94658 1.93702 1.88114 1.87783 1.88130 2.15281 1.90971 2.22058 2.10473 2.03407 2.14144 2.03600 2.12755 2.11963 2.08335 2.07964 2.12019 2.12510 2.06903 2.08905 1.93557 1.94421 1.92991 1.89042 1.88928 1.87226 2.08623 2.09316 2.10380 2.09418 2.09216 2.09683 0.02586 -3.10274 -1.25137 1.97036 -3.14083 -1.01227 1.00875 -1.00945 1.11911 3.14014 1.01206 3.14062 -1.12154 -3.13724 1.01569 -1.00772 1.01490 -1.11535 -3.13877 -1.00682 -3.13707 1.12270 -3.12003 1.03767 -0.99485 1.03647 -1.08902 -3.12155 -0.99076 -3.11625 1.13442 3.13887 -1.01244 1.00713 -1.01216 1.11972 3.13928 1.00768 3.13955 -1.12407 -3.06005 -0.96932 1.07495 -0.92580 1.16493 -3.07399 1.09597 -3.09649 -1.05222 1.04278 3.14066 -1.04455 -1.08530 1.01258 3.11056 -3.11267 -1.01479 1.08318 -2.78159 0.37365 1.38455 -1.74340 -0.60394 2.55129 -3.06775 0.07002 -0.01135 3.12642 3.07136 -0.06740 0.01174 -3.12702 0.00230 3.14096 -3.13549 0.00317 -2.89335 -0.78638 1.29387 0.24424 2.35121 -1.85173 -0.00273 3.13929 3.13596 -0.00519 0.00616 3.14127 -3.13247 0.00264 -0.00593 -3.14102 3.13523 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.005055 0.001231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.126961e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 15 16 16 17 10 11 10 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 30 31 32 12 13 14 15 16 33 17 34 35 36 37 17 38 39 1.4198 1.4398 1.2456 1.5453 1.5453 1.11 1.1101 1.5443 1.1104 1.1104 1.5458 1.1103 1.1104 1.5425 1.1063 1.108 1.544 1.1093 1.1093 1.5185 1.1099 1.1051 1.1065 1.1056 1.1065 1.4177 1.4078 1.4185 1.5148 1.4119 1.0945 1.4131 1.0965 1.1029 1.1054 1.1057 1.4136 1.0951 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 30 30 31 1 1 2 1 1 12 11 11 14 11 11 16 12 12 17 12 12 12 35 35 36 13 13 17 14 14 16 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 11 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 2 8 8 12 13 13 14 15 15 16 33 33 17 34 34 35 36 37 36 37 37 17 38 38 16 39 39 119.8651 113.2828 109.2686 109.2694 109.3025 109.2584 106.2155 112.946 109.2027 109.1865 109.3916 109.6317 106.2616 113.2929 109.3802 109.3462 109.1839 109.1739 106.2195 112.163 110.0668 109.6254 109.1898 109.4249 106.191 112.9859 109.1587 109.1396 109.5461 109.5526 106.2325 113.1598 109.8669 111.7643 107.2076 108.6813 105.8021 110.9929 111.5315 110.9849 107.7804 107.591 107.7886 123.3497 109.4212 127.2242 120.5754 116.5555 122.7019 116.6535 121.8937 121.4524 119.3613 119.1628 121.4757 121.7558 118.5511 119.6929 110.906 111.3998 110.5693 108.3165 108.2429 107.2692 119.5331 119.9284 120.5385 119.9904 119.8701 120.1385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 28 28 29 29 1 1 13 13 1 1 12 12 11 11 15 15 11 11 11 14 14 14 11 11 33 33 12 12 34 34 13 13 38 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 10 10 11 11 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 8 12 13 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 30 31 32 30 31 32 30 31 32 1 2 1 2 1 2 14 15 14 15 16 33 16 33 17 34 17 34 35 36 37 35 36 37 17 38 17 38 16 39 16 39 14 39 14 1.5347 -177.7215 -71.8097 112.7648 -179.9152 -57.9606 57.8346 -57.7987 64.156 179.9511 58.0242 179.9788 -64.226 -179.733 58.2148 -57.7183 58.1693 -63.8829 -179.816 -57.6662 -179.7185 64.3484 -178.7686 59.4514 -56.9993 59.383 -62.397 -178.8477 -56.7683 -178.5482 65.0011 179.8677 -57.9847 57.7254 -57.9706 64.177 179.8871 57.7569 179.9045 -64.3854 -175.2964 -55.5147 61.617 -53.0165 66.7653 -176.1031 62.8197 -177.3986 -60.2669 59.7457 179.9452 -59.8503 -62.1846 58.0149 178.2194 -178.3439 -58.1444 62.0601 -159.2815 21.4988 79.4249 -99.7947 -34.5065 146.2738 -175.7758 4.0227 -0.6392 179.1593 175.9842 -3.8531 0.6648 -179.1725 0.1255 179.9568 -179.674 0.1573 -165.714 -44.9822 74.2019 14.0749 134.8067 -106.0091 -0.1575 179.8671 179.6759 -0.2994 0.3508 179.979 -179.4787 0.1495 -0.3338 -179.961 179.6414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 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6PY 6PZ 18 H 1S 2S 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 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 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 C 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 H 1S|2S|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 1.13229 0.85934 0.94347 0.89513 1.00572 1.25650 1.19814 0.16509 0.46969 0.37250 1.13244 0.85920 0.97425 0.83474 1.29649 1.02623 1.09247 0.40328 0.35977 0.19895 1.17429 0.81421 0.72414 0.61269 0.86680 0.90737 0.88799 0.04705 0.19190 0.15341 1.17428 0.81421 0.72386 0.61356 0.86616 0.90784 0.88911 0.04461 0.18694 0.15408 1.17430 0.81422 0.72539 0.60505 0.86629 0.90670 0.88699 0.04354 0.18601 0.15056 1.17427 0.81424 0.72314 0.61770 0.85688 0.91196 0.89715 0.05010 0.19456 0.14079 1.17429 0.81427 0.72487 0.59942 0.86148 0.90878 0.89014 0.04512 0.18702 0.15396 1.17422 0.81415 0.72407 0.65164 0.86225 0.92423 0.90877 0.07952 0.21874 0.17452 1.17423 0.81433 0.72642 0.67298 0.88786 0.92042 0.91070 0.16142 0.23107 0.20987 1.17460 0.81383 0.80764 0.24569 0.88087 0.72639 0.85549 0.08400 0.14378 0.07067 1.17439 0.81386 0.77074 0.32592 0.75014 0.93140 0.87508 -0.03022 0.01469 0.11500 1.17435 0.81393 0.75950 0.35197 0.92614 0.86775 0.81015 -0.10392 -0.04675 0.10356 1.17434 0.81405 0.75408 0.52398 0.92671 0.88915 0.82147 0.05241 0.18357 0.23314 1.17437 0.81404 0.75412 0.53078 0.91529 0.89577 0.81525 0.06251 0.20157 0.23497 1.17414 0.81428 0.72181 0.73304 0.92222 0.90560 0.92908 0.21396 0.19310 0.22962 1.17438 0.81415 0.75542 0.50934 0.92325 0.89042 0.81002 0.03203 0.12184 0.18679 1.17438 0.81414 0.75550 0.51149 0.94227 0.87586 0.80524 0.14915 0.03937 0.16836 0.51453 0.28698 0.51476 0.28927 0.51464 0.29063 0.51515 0.28711 0.51492 0.29259 0.51497 0.29299 0.51056 0.26174 0.51352 0.28053 0.51489 0.28723 0.51498 0.28788 0.50467 0.25691 0.50598 0.23671 0.51511 0.27150 0.51559 0.26545 0.51514 0.27177 0.51513 0.23043 0.51916 0.24114 0.51392 0.25655 0.51049 0.25967 0.50409 0.22023 0.51898 0.24800 0.51912 0.25112 -0.7426 0.4092 -1.1833 1.4557 -94.9309 -98.3336 -108.8659 1.1737 0.1387 5.2545 5.7792 2.3765 -8.1557 1.1737 0.1387 5.2545 166.3656 -8.9911 -0.9272 37.5772 -5.3464 10.6073 15.8147 0.1128 -1.7150 20.6793 -11710.8682 -556.9457 -420.8121 38.1491 23.9685 75.9075 -80.5200 45.5619 -102.7866 -2033.0724 -2117.6220 -157.8596 47.9830 11.6544 20.3585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:9,15,7,5,3,4,6,17,16,14,13,8,12,11,10,2,1/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:39OO1CCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s1;s11;s11;s12;s12;s13;s14s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347688 0.000000 6.284031 5.393875 0.000000 4.945926 4.450076 1.545265 0.000000 7.521220 6.849110 1.545321 2.581398 0.000000 3.755262 2.943486 2.575546 1.544308 3.960054 0.000000 8.846720 7.929773 2.582018 3.964819 1.545827 5.157557 0.000000 2.398975 2.479031 3.946643 2.561559 5.142869 1.542532 6.491117 0.000000 10.094226 9.342796 3.960680 5.157770 2.576385 6.500164 1.544039 7.719164 0.000000 1.419752 1.245606 5.129438 3.922433 6.470168 2.554903 7.711213 1.518457 9.032661 0.000000 1.439843 2.829338 7.564950 6.299508 8.869672 4.996851 10.143312 3.763179 11.439869 2.474818 0.000000 2.481852 3.232958 8.063792 6.950549 9.447040 5.550566 10.612311 4.563228 11.974452 3.208203 1.417677 0.000000 2.422294 3.785678 8.523922 7.188321 9.765206 5.976063 11.091806 4.639423 12.339316 3.465385 1.407812 2.479577 0.000000 3.747400 4.393889 9.438859 8.340773 10.840328 6.919414 11.987432 5.927736 13.366143 4.523776 2.413786 1.418546 2.815886 0.000000 2.952118 3.220258 7.413939 6.476129 8.818218 5.084213 9.870843 4.414450 11.259927 3.258743 2.563916 1.514799 3.869949 2.559169 0.000000 3.723345 4.820784 9.831946 8.540458 11.116194 7.265659 12.408993 5.992632 13.689580 4.717801 2.434043 2.866292 1.411896 2.447828 4.381063 0.000000 4.235824 5.068866 10.239631 9.048095 11.602591 7.671008 12.817060 6.534948 14.162242 5.144430 2.798966 2.473645 2.441166 1.413056 3.864825 1.413590 0.000000 6.521036 5.278533 1.109974 2.179888 2.180376 2.801865 2.812911 4.242703 4.252134 5.238641 7.710607 8.207315 8.614471 9.528343 7.620446 9.878930 10.287986 0.000000 6.407097 5.463245 1.110131 2.180015 2.179921 2.803713 2.808341 4.231068 4.247482 5.268641 7.625792 7.937686 8.715843 9.307078 7.099664 9.972840 10.234210 1.775564 0.000000 5.148606 4.759431 2.179377 1.110436 2.809323 2.180985 4.253128 2.799701 5.276007 4.188324 6.509165 7.344289 7.209303 8.697787 7.078907 8.588472 9.251635 2.534433 3.095119 0.000000 5.004211 4.964588 2.179136 1.110396 2.808063 2.184059 4.249417 2.782700 5.271351 4.226682 6.409276 7.042467 7.331002 8.455646 6.515615 8.697241 9.192697 3.094789 2.534740 1.776681 0.000000 7.659809 7.056895 2.181614 2.814062 1.110286 4.252240 2.179513 5.269372 2.803099 6.638174 9.023383 9.743742 9.784325 11.120652 9.273075 11.156680 11.765409 2.535710 3.096542 2.584925 3.136291 0.000000 7.557933 7.193001 2.181260 2.809688 1.110401 4.250032 2.179468 5.255020 2.801305 6.657617 8.946251 9.513630 9.868562 10.927641 8.846629 11.234993 11.713979 3.096601 2.537847 3.131533 2.578760 1.776076 0.000000 4.118728 2.711769 2.825607 2.186624 4.265264 1.106341 5.298757 2.173772 6.700897 2.748211 5.194343 5.741721 6.080811 7.025212 5.372092 7.306389 7.716102 2.597285 3.152465 2.534633 3.102053 4.456254 4.798871 0.000000 3.966682 3.065460 2.800225 2.182213 4.246571 1.108031 5.269793 2.178068 6.675986 2.828330 5.095053 5.371621 6.252415 6.743250 4.620390 7.459949 7.668134 3.114963 2.570783 3.097450 2.549981 4.784634 4.447062 1.770695 0.000000 9.017122 7.852157 2.809055 4.252165 2.178433 5.274125 1.109270 6.675563 2.181878 7.784689 10.252987 10.722161 11.162365 12.058492 10.026947 12.447111 12.856420 2.583394 3.129682 4.445655 4.783524 2.532717 3.093467 5.180669 5.443106 0.000000 8.928819 7.972021 2.806723 4.247735 2.178182 5.270137 1.109267 6.662398 2.181960 7.799040 10.183043 10.511213 11.234189 11.878361 9.631657 12.515145 12.807030 3.132936 2.575818 4.782893 4.437221 3.093279 2.533761 5.475472 5.146557 1.774507 0.000000 2.788037 3.037655 4.232422 2.775983 5.248026 2.185179 6.665694 1.109927 7.786806 2.129514 4.111410 5.152953 4.680338 6.433818 5.266108 6.073290 6.828505 4.448687 4.764374 2.553884 3.071660 5.138003 5.408137 2.556298 3.097891 6.805650 7.010153 0.000000 2.464814 3.271477 4.281755 2.851128 5.319921 2.205644 6.720504 1.105126 7.854736 2.145229 3.884779 4.630934 4.810315 6.017425 4.396728 6.161272 6.670005 4.817146 4.455805 3.195799 2.619755 5.516493 5.198089 3.106221 2.543150 7.073828 6.827057 1.766717 0.000000 10.238119 9.532477 4.284275 5.317859 2.843135 6.719849 2.198308 7.844230 1.106509 9.192560 11.599008 12.247758 12.394850 13.632153 11.655497 13.762422 14.334728 4.475619 4.812859 5.201732 5.493785 2.616814 3.162859 6.859499 7.065510 2.548628 3.108473 7.754496 8.030043 0.000000 11.016194 10.128993 4.780230 6.097706 3.539809 7.354128 2.204424 8.650219 1.105610 9.905586 12.331620 12.803306 13.263720 14.182376 12.028194 14.593586 15.017842 4.940664 4.935307 6.265834 6.260808 3.819136 3.818260 7.480700 7.451540 2.529478 2.530391 8.761757 8.820943 1.787147 0.000000 10.160959 9.632725 4.283325 5.315284 2.843834 6.717477 2.198217 7.833975 1.106522 9.205661 11.537779 12.063136 12.461014 13.472832 11.315719 13.825358 14.291029 4.816149 4.470619 5.495687 5.194321 3.166796 2.615609 7.086780 6.838819 3.108334 2.547799 7.936856 7.813296 1.785726 1.787251 0.000000 2.607175 4.060805 8.367328 6.966697 9.508327 5.906514 10.889318 4.495408 12.062328 3.575577 2.163677 3.456148 1.094484 3.909938 4.727309 2.192044 3.444327 8.458359 8.691162 6.827940 7.115148 9.410905 9.615163 6.008758 6.362765 10.960375 11.134316 4.281942 4.690536 12.026806 13.022021 12.187668 0.000000 4.640487 5.057866 9.993493 8.994201 11.424668 7.547718 12.496048 6.691183 13.904718 5.299499 3.409192 2.168250 3.912344 1.096474 2.752750 3.439315 2.175766 10.081384 9.754479 9.446115 9.097210 11.786871 11.504914 7.650899 7.232491 12.566796 12.300296 7.301662 6.754319 14.240247 14.675877 14.004797 5.006376 0.000000 4.012128 4.230263 8.274586 7.425664 9.677214 6.055157 10.658971 5.476186 12.056041 4.355318 3.460561 2.168716 4.638662 2.668699 1.102905 4.884005 4.074713 8.490921 7.858139 8.091344 7.425161 10.199965 9.676436 6.341060 5.478558 10.827739 10.333788 6.356220 5.398907 12.514255 12.783017 12.087254 5.586946 2.412898 0.000000 2.737279 3.437215 6.902866 5.912588 8.220128 4.663326 9.322020 3.955587 10.647689 3.115073 2.805228 2.176813 4.165729 3.368344 1.105418 4.890219 4.568807 7.258531 6.568588 6.562914 5.791083 8.702996 8.132574 5.167010 4.163326 9.588337 9.071789 4.868354 3.697711 11.061279 11.448788 10.614522 4.870567 3.648724 1.790150 0.000000 3.155519 2.584562 6.793711 6.001251 8.264080 4.534129 9.224283 4.137542 10.667963 2.966665 2.979350 2.166558 4.289094 3.196048 1.105656 4.884758 4.440489 6.883231 6.459381 6.637194 6.197304 8.739649 8.407158 4.661741 4.018252 9.290418 8.975797 5.033208 4.345745 11.074858 11.385378 10.811129 5.064941 3.369578 1.789512 1.780471 0.000000 4.596379 5.697393 10.633024 9.308689 11.873338 8.093343 13.193979 6.781453 14.439704 5.581445 3.427817 3.961396 2.176133 3.443693 5.476156 1.095111 2.184187 10.651591 10.848610 9.253877 9.480924 11.833988 12.006500 8.093528 8.378955 13.209943 13.362531 6.718612 6.969655 14.447689 15.362203 14.589254 2.529790 4.348039 5.959327 5.963971 5.960372 0.000000 5.331039 6.071459 11.301278 10.130543 12.678919 8.737597 13.875240 7.624885 15.233940 6.219565 3.894358 3.459313 3.436175 2.176811 4.735226 2.180174 1.095427 11.323911 11.277440 10.333512 10.283487 12.845016 12.799726 8.747888 8.710581 13.894405 13.850147 7.908615 7.762323 15.410995 16.077942 15.371689 4.357171 2.501761 4.754977 5.493398 5.307324 2.520043 0.000000 1.8810615 0.1113157 0.1080619 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= 199 199 199 200 200 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 8535 LenP2D= 26949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.32D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 199 199 199 199 199 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.827748481968 -733.864620997741 -0.036872515773 -734.109007358077 -0.244386360337 -733.253990138338 0.855017219739 -734.181358509215 -0.927368370877 -734.264825051338 -0.083466542123 -734.267222299558 -0.002397248220 -734.267348363825 -0.000126064267 -734.267373059454 -0.000024695629 -734.267510219653 -0.000137160199 -734.267510216018 0.000000003635 -734.267510405202 -0.000000189184 -734.267510455798 -0.000000050596 -734.267510477042 -0.000000021244 -734.267510478845 -0.000000001803 -734.267510478947 -0.000000000102 -734.267510478950 -0.000000000003 -734.267510479 17 7.311890771474e+02 -3.952833834489e+03 1.365558131186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92180201e-01 1.61003457e-01 -4.65535057e-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 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 0.001386371 0.003822019 -0.016677857 0.005291314 -0.005437942 0.068250381 -0.000616360 -0.002715848 -0.004829881 0.001148551 0.002848380 0.004474403 -0.000750269 0.002805800 0.005091253 -0.001549399 -0.004280197 0.001937568 -0.001028848 -0.000076575 -0.000119386 -0.008536928 0.000367750 -0.002581792 -0.005817329 0.001748537 0.002144902 -0.010975743 0.000571785 -0.059793613 0.005696343 -0.002559729 -0.001910400 -0.000387582 -0.000366828 0.000161758 0.000464647 -0.000622092 -0.001176201 0.002884096 0.002653385 0.002642148 -0.010002007 0.007363511 0.007114803 0.006926179 -0.008448285 -0.003405392 0.011592936 0.001008204 0.002071159 -0.000074787 -0.001630397 0.000498177 0.000230312 0.001614041 -0.001013346 0.000061028 -0.001673478 0.001012811 0.000047959 0.001601820 -0.000945874 -0.000162337 -0.001933170 0.000969818 0.000260670 0.001901498 -0.001086518 -0.000115420 0.000015738 -0.002473849 -0.000094722 0.000423697 -0.001364994 0.000748828 -0.001152518 0.000383330 0.000991348 0.000909664 -0.000657943 -0.000356606 0.001490037 0.002807347 0.002543974 -0.001538467 0.006035834 -0.000297149 -0.006789423 -0.000660738 -0.005854885 0.002260492 0.003081495 0.000738007 0.003198711 -0.005991620 -0.002598197 -0.002556434 -0.002436773 0.000749902 0.003901180 0.002266625 0.004307700 0.002389718 0.000301308 -0.003855324 0.001037482 -0.002678659 -0.000726051 0.000756075 -0.000320842 0.003087316 -0.003254578 -0.001559848 0.004642464 0.000346437 0.000440408 0.068250381 0.009178997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -734.276728917480 -734.276773293150 -0.000044375671 -734.276772766772 0.000000526378 -734.276941426841 -0.000168660069 -734.276940667200 0.000000759642 -734.276941734477 -0.000001067278 -734.276941732766 0.000000001711 -734.276941753243 -0.000000020477 -734.276941753411 -0.000000000168 -734.276941753486 -0.000000000075 -734.276941753492 -0.000000000005 -734.276941753 11 7.304194430804e+02 -3.918474898313e+03 1.348874149559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809823 -18.765434 -10.033424 -9.963857 -9.922238 -9.915217 -9.910332 -9.909370 -9.907670 -9.907356 -9.896461 -9.892326 -9.890901 -9.887767 -9.887395 -9.886046 -9.878688 -1.010742 -0.940076 -0.782118 -0.736937 -0.714224 -0.703326 -0.686969 -0.667635 -0.629487 -0.617370 -0.578840 -0.548918 -0.543862 -0.518840 -0.511804 -0.500463 -0.448586 -0.442029 -0.435988 -0.426677 -0.414737 -0.407934 -0.391402 -0.387083 -0.378940 -0.375076 -0.369384 -0.364113 -0.355240 -0.347562 -0.343287 -0.331356 -0.327284 -0.323870 -0.315178 -0.310132 -0.303544 -0.297671 -0.296404 -0.280872 -0.280281 -0.273015 -0.267446 -0.266904 -0.234826 -0.223344 -0.214747 -0.052466 -0.037314 -0.035301 0.061195 0.079615 0.086989 0.091174 0.092765 0.105399 0.108590 0.117097 0.119568 0.133163 0.137434 0.138666 0.140678 0.142705 0.149132 0.155865 0.161697 0.163794 0.164480 0.167225 0.172888 0.179783 0.182849 0.186439 0.193414 0.195367 0.200359 0.206669 0.213716 0.217862 0.225328 0.227390 0.240962 0.242329 0.248115 0.257114 0.258771 0.267277 0.277773 0.279274 0.281635 0.287321 0.288691 0.303742 0.309711 0.311448 0.313039 0.331247 0.346536 0.351582 0.354192 0.355947 0.365805 0.367941 0.371263 0.376178 0.380755 0.385214 0.396562 0.405493 0.408985 0.415257 0.429796 0.431659 0.440007 0.445283 0.453097 0.463761 0.484189 0.489034 0.496554 0.504290 0.508441 0.514403 0.529098 0.531791 0.547902 0.561657 0.604759 0.616088 0.624911 0.640264 0.660968 0.684721 0.708936 0.731906 0.754134 0.758091 0.821130 0.837601 0.858927 0.865988 0.896531 0.909659 0.913989 0.920040 0.944181 0.953963 0.958400 0.970207 0.985408 0.987525 1.006390 1.007902 1.012691 1.040964 1.055667 1.071235 1.083962 1.087002 1.104451 1.117900 1.138168 1.154678 1.159416 1.164901 1.172823 1.184507 1.193189 1.206794 1.229955 1.249733 1.284611 1.304868 1.347125 1.422744 1.457106 1.520796 1.704680 1.754240 22.297138 22.404020 22.507703 22.529832 22.566190 22.575662 22.605523 22.627995 22.639678 22.652909 22.665756 22.675712 22.677709 22.687428 22.777241 41.538500 41.553302 29.115106 29.116532 15.957274 15.956015 15.955417 15.955736 15.954480 15.956197 15.955537 15.955725 15.958015 15.958127 15.955622 15.958135 15.958962 15.958269 15.957725 2.500063 2.807173 1.548347 1.369576 1.399891 1.529700 1.585226 1.517137 1.525577 1.483209 1.615889 1.495046 1.505336 1.287630 1.224563 1.577546 1.441181 1.181468 1.218859 1.142854 1.293437 1.650882 1.401398 1.119631 1.145882 1.078615 1.243426 1.154710 1.288765 1.261450 1.503869 1.265127 1.364706 1.228985 1.201868 1.466828 1.552169 1.171810 1.197932 1.074681 1.175310 1.016436 1.543839 2.272425 2.209531 1.298407 1.488456 2.107180 1.448419 1.636186 2.038313 1.123017 1.125098 1.334909 1.304472 1.105801 1.229046 1.127169 1.566015 1.184466 1.047646 1.214577 1.219284 1.178547 0.950190 1.166789 1.511521 1.157799 1.179521 1.262876 1.090742 0.842036 1.303694 1.535744 1.298604 1.229160 1.377576 1.382122 1.473097 1.273294 1.325051 1.006009 1.515702 1.364830 1.425228 1.531498 1.408027 1.440342 1.441309 1.488773 1.687488 1.329445 1.327669 1.085410 1.143424 1.429230 1.554284 1.312350 1.798024 1.739650 1.813821 1.735652 1.650866 1.889459 1.787111 1.595954 1.667665 1.549200 1.942035 2.201186 1.838704 2.041276 1.589885 2.211464 2.102860 2.203204 1.662386 2.051615 2.258467 2.100730 2.699717 1.778943 2.029364 2.472306 1.520129 2.266205 1.736748 2.208504 2.140738 2.108912 3.223901 2.030147 2.057959 2.466917 2.501666 2.410060 2.336003 2.426280 2.410286 3.020499 2.722331 2.985693 3.016659 2.943438 2.715506 2.925152 3.043512 2.966797 3.050860 3.047777 2.723863 2.766973 3.062257 3.069619 2.907572 2.893926 2.609018 2.752010 2.593957 2.590298 2.665379 2.639237 2.598128 2.590770 2.552105 2.564307 2.860848 2.578486 2.592057 2.720415 2.690595 2.834543 2.728384 2.668181 2.798849 2.855271 2.887166 2.823368 5.138442 5.418745 57.408227 57.406667 57.415131 57.407971 57.414128 57.406221 57.408165 57.401586 57.396219 57.393723 57.381839 57.389384 57.376567 57.372883 57.382816 105.846542 105.839956 7.304194430804D+02 PT2577.700S Fri Jan 5 01:41:22 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 -0.297869 -0.177828 -0.379843 -0.374637 -0.359045 -0.380813 -0.359359 -0.532126 -0.709287 0.197058 0.259002 0.343314 -0.372904 -0.398670 -0.836861 -0.217658 -0.235774 0.198496 0.195967 0.194729 0.197741 0.192491 0.192037 0.227706 0.205949 0.197882 0.197144 0.238428 0.257313 0.213389 0.218957 0.213087 0.254445 0.239698 0.229534 0.229844 0.275682 0.233018 0.229764 0.00000 -9.91522 -9.91033 -9.90937 -9.90767 -9.90736 -9.89646 -9.89233 -9.89090 -9.88777 -9.88739 -9.88605 -9.87869 -1.01074 -0.94008 -0.78212 -0.73694 -0.71422 -0.70333 -0.68697 -0.66763 -0.62949 -0.61737 -0.57884 -0.54892 -0.54386 -0.51884 -0.51180 -0.50046 -0.44859 -0.44203 -0.43599 -0.42668 -0.41474 -0.40793 -0.39140 -0.38708 -0.37894 -0.37508 -0.36938 -0.36411 -0.35524 -0.34756 -0.34329 -0.33136 -0.32728 -0.32387 -0.31518 -0.31013 -0.30354 -0.29767 -0.29640 -0.28087 -0.28028 -0.27301 -0.26745 -0.26690 -0.23483 -0.22334 -0.21475 -0.05247 -0.03731 -0.03530 0.06120 0.07962 0.08699 0.09117 0.09276 0.10540 0.10859 0.11710 0.11957 0.13316 0.13743 0.13867 0.14068 0.14271 0.14913 0.15587 0.16170 0.16379 0.16448 0.16723 0.17289 0.17978 0.18285 0.18644 0.19341 0.19537 0.20036 0.20667 0.21372 0.21786 0.22533 0.22739 0.24096 0.24233 0.24812 0.25711 0.25877 0.26728 0.27777 0.27927 0.28164 0.28732 0.28869 0.30374 0.30971 0.31145 0.31304 0.33125 0.34654 0.35158 0.35419 0.35595 0.36580 0.36794 0.37126 0.37618 0.38075 0.38521 0.39656 0.40549 0.40899 0.41526 0.42980 0.43166 0.44001 0.44528 0.45310 0.46376 0.48419 0.48903 0.49655 0.50429 0.50844 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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 H 1S 2S 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 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 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 C 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 H 1S|2S|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 1.13236 0.85930 0.94569 0.90995 0.98312 1.26361 1.18220 0.17409 0.47775 0.38170 1.13253 0.85913 0.97757 0.85712 1.30572 1.01174 1.05929 0.42070 0.37099 0.21138 1.17431 0.81422 0.72371 0.61952 0.85870 0.91122 0.88240 0.04564 0.19500 0.14781 1.17430 0.81422 0.72316 0.62126 0.85869 0.91065 0.88359 0.04499 0.18896 0.14803 1.17432 0.81424 0.72491 0.61178 0.85856 0.90959 0.88133 0.04177 0.19006 0.14507 1.17428 0.81425 0.72343 0.61958 0.84733 0.92298 0.89001 0.04505 0.20751 0.12544 1.17431 0.81428 0.72449 0.60724 0.85277 0.91224 0.88400 0.04516 0.19170 0.15007 1.17424 0.81416 0.72521 0.65163 0.85029 0.93030 0.90684 0.07445 0.22851 0.16632 1.17426 0.81436 0.72495 0.68437 0.87985 0.91515 0.90376 0.16127 0.23074 0.20704 1.17472 0.81386 0.80784 0.28046 0.86340 0.70674 0.84020 0.08471 0.16014 0.06183 1.17444 0.81389 0.76940 0.35714 0.73659 0.93630 0.85681 -0.01611 -0.01697 0.13227 1.17440 0.81396 0.75835 0.38510 0.91059 0.87247 0.79639 -0.09622 -0.07017 0.12288 1.17437 0.81408 0.75377 0.53538 0.91520 0.89292 0.81332 0.05490 0.16605 0.23698 1.17440 0.81406 0.75378 0.54300 0.90242 0.90306 0.80289 0.06548 0.18362 0.23899 1.17417 0.81430 0.72182 0.73666 0.92098 0.88614 0.93126 0.21518 0.17950 0.23294 1.17441 0.81418 0.75524 0.52246 0.90806 0.89978 0.79793 0.03615 0.12045 0.18908 1.17441 0.81417 0.75548 0.52400 0.93133 0.87974 0.79407 0.14876 0.02387 0.18877 0.51336 0.29273 0.51338 0.29566 0.51341 0.29665 0.51377 0.29400 0.51348 0.29833 0.51348 0.29934 0.51147 0.26150 0.51297 0.28149 0.51407 0.28982 0.51412 0.29066 0.50530 0.25139 0.50817 0.23882 0.51092 0.27923 0.51134 0.27263 0.51093 0.27954 0.51202 0.23962 0.51594 0.25140 0.51131 0.26482 0.50759 0.26123 0.50491 0.22642 0.51550 0.25389 0.51572 0.25658 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 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 -0.309783 -0.206163 -0.372524 -0.367858 -0.351617 -0.369864 -0.356256 -0.521942 -0.695752 0.206089 0.256259 0.332234 -0.356965 -0.381703 -0.812924 -0.217740 -0.234602 0.193918 0.190961 0.189936 0.192230 0.188186 0.187185 0.227023 0.205543 0.196106 0.195222 0.243310 0.253017 0.209851 0.216028 0.209528 0.248361 0.232665 0.223870 0.231190 0.268675 0.230604 0.227702 0.00000 -2.14549192e-01 1.76133885e-01 -4.93445939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5453 0.4477 -1.2542 1.4390 -93.2268 -97.4537 -109.9236 0.5956 1.0263 4.5278 6.9746 2.7477 -9.7222 0.5956 1.0263 4.5278 166.0496 -9.8641 -0.3471 40.8427 -8.8943 19.6162 12.3614 -0.0149 -2.4070 18.9124 -12166.0710 -575.6274 -403.8672 -6.2520 69.8659 63.0619 -65.6768 33.4798 -91.9061 -2101.2078 -2226.5399 -157.0070 43.9293 6.8459 23.1012 0 -734.2769418 4.259E-9 1.323E-5 5.1854317,2.042821,-7.2282526,0.4428469,0.7630652,3.3662805 C01 [X(C15H22O2)] -0.2145492 0.1761339 -0.4934459 @ -0.000005567 -0.000040670 0.000019759 0.000010049 -0.000000786 0.000011911 0.000000449 -0.000000087 0.000009811 -0.000005060 0.000003132 -0.000018962 -0.000001964 0.000001372 -0.000013120 -0.000017653 0.000002524 0.000030706 0.000007753 0.000003593 0.000011118 0.000056363 0.000011781 -0.000007010 -0.000015885 0.000003959 -0.000013704 -0.000009597 0.000019937 -0.000049188 -0.000015689 0.000048168 0.000040108 -0.000004284 -0.000039171 -0.000014344 0.000022760 -0.000007710 -0.000007853 0.000013729 -0.000004917 -0.000014768 -0.000014179 0.000011153 0.000022004 -0.000010061 0.000001338 -0.000001329 -0.000004843 0.000004904 -0.000000395 -0.000001738 0.000002025 -0.000003437 -0.000001008 -0.000003743 -0.000000849 -0.000000703 0.000001300 -0.000002151 0.000003300 -0.000003319 0.000007312 0.000003070 0.000003197 -0.000004258 -0.000000337 -0.000000597 0.000005728 0.000000841 0.000000630 -0.000007141 0.000001003 -0.000003923 -0.000004391 -0.000000363 0.000000282 -0.000005056 -0.000004267 -0.000002314 -0.000000336 -0.000009280 -0.000002912 -0.000000141 -0.000005495 -0.000003616 0.000004021 0.000002822 0.000009105 0.000000546 0.000006647 -0.000000575 -0.000004657 0.000004198 -0.000001060 0.000005236 -0.000002904 0.000007228 0.000001732 -0.000005034 -0.000007800 0.000003345 -0.000000274 -0.000011709 0.000006001 0.000012657 0.000004562 -0.000003872 -0.000005722 -0.000003813 -0.000004137 0.000000023 0.000003635 -0.000000696 -0.000003756 -0.000005107 0.000002458 212.15929999999992 AuxInfo=1/0/N:9,15,7,5,3,4,6,17,16,14,13,8,12,11,10,2,1/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:39OO1CCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s1;s11;s11;s12;s12;s13;s14s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000229897 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:9,15,7,5,3,4,6,17,16,14,13,8,12,11,10,2,1/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:39OO1CCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s1;s11;s11;s12;s12;s13;s14s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21461.inp" -scrdir="/scratch/" chk=000229897-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 000229897 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000088 0.000029 0.082972 0.027709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.145059e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.9043609911 214 496 214 64 64 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 39 39 39 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 0 212.15929999999992 AuxInfo=1/0/N:9,15,7,5,3,4,6,17,16,14,13,8,12,11,10,2,1/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:39OO1CCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s1;s11;s11;s12;s12;s13;s14s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347688 0.000000 6.284032 5.393875 0.000000 4.945926 4.450075 1.545265 0.000000 7.521221 6.849110 1.545321 2.581399 0.000000 3.755263 2.943486 2.575546 1.544307 3.960054 0.000000 8.846721 7.929773 2.582018 3.964820 1.545827 5.157557 0.000000 2.398976 2.479032 3.946643 2.561559 5.142870 1.542532 6.491117 0.000000 10.094227 9.342796 3.960680 5.157770 2.576385 6.500164 1.544039 7.719165 0.000000 1.419752 1.245606 5.129438 3.922433 6.470169 2.554903 7.711213 1.518457 9.032661 0.000000 1.439843 2.829338 7.564950 6.299507 8.869672 4.996851 10.143312 3.763179 11.439869 2.474818 0.000000 2.481851 3.232958 8.063792 6.950549 9.447040 5.550566 10.612310 4.563227 11.974452 3.208202 1.417677 0.000000 2.422293 3.785679 8.523921 7.188321 9.765206 5.976063 11.091805 4.639422 12.339316 3.465385 1.407811 2.479577 0.000000 3.747399 4.393889 9.438859 8.340773 10.840328 6.919414 11.987431 5.927735 13.366143 4.523776 2.413786 1.418546 2.815886 0.000000 2.952117 3.220258 7.413939 6.476128 8.818218 5.084214 9.870843 4.414449 11.259927 3.258743 2.563916 1.514799 3.869949 2.559169 0.000000 3.723344 4.820785 9.831946 8.540458 11.116195 7.265659 12.408993 5.992632 13.689580 4.717801 2.434042 2.866292 1.411896 2.447828 4.381063 0.000000 4.235823 5.068866 10.239631 9.048094 11.602591 7.671009 12.817060 6.534948 14.162242 5.144430 2.798966 2.473644 2.441166 1.413056 3.864825 1.413590 0.000000 6.521037 5.278532 1.109975 2.179888 2.180376 2.801865 2.812911 4.242703 4.252135 5.238640 7.710607 8.207314 8.614470 9.528343 7.620446 9.878930 10.287986 0.000000 6.407098 5.463245 1.110132 2.180016 2.179922 2.803713 2.808341 4.231068 4.247482 5.268641 7.625792 7.937686 8.715843 9.307078 7.099664 9.972840 10.234210 1.775565 0.000000 5.148607 4.759432 2.179377 1.110436 2.809323 2.180985 4.253128 2.799701 5.276007 4.188324 6.509166 7.344289 7.209303 8.697787 7.078907 8.588472 9.251635 2.534433 3.095120 0.000000 5.004212 4.964588 2.179135 1.110395 2.808063 2.184059 4.249417 2.782700 5.271351 4.226682 6.409277 7.042467 7.331002 8.455646 6.515614 8.697241 9.192696 3.094789 2.534740 1.776681 0.000000 7.659809 7.056894 2.181614 2.814062 1.110286 4.252240 2.179514 5.269372 2.803100 6.638173 9.023383 9.743742 9.784325 11.120652 9.273074 11.156679 11.765409 2.535710 3.096542 2.584924 3.136291 0.000000 7.557933 7.193001 2.181259 2.809688 1.110401 4.250031 2.179469 5.255020 2.801306 6.657616 8.946251 9.513630 9.868562 10.927640 8.846628 11.234992 11.713978 3.096601 2.537847 3.131532 2.578759 1.776076 0.000000 4.118729 2.711769 2.825607 2.186624 4.265264 1.106341 5.298757 2.173772 6.700896 2.748211 5.194343 5.741721 6.080811 7.025212 5.372092 7.306390 7.716102 2.597284 3.152466 2.534634 3.102053 4.456254 4.798871 0.000000 3.966682 3.065459 2.800226 2.182214 4.246572 1.108031 5.269793 2.178067 6.675987 2.828330 5.095053 5.371620 6.252414 6.743249 4.620389 7.459949 7.668133 3.114963 2.570784 3.097450 2.549981 4.784634 4.447062 1.770695 0.000000 9.017122 7.852156 2.809054 4.252165 2.178432 5.274124 1.109270 6.675562 2.181879 7.784689 10.252986 10.722160 11.162364 12.058491 10.026946 12.447110 12.856419 2.583394 3.129681 4.445655 4.783523 2.532717 3.093466 5.180669 5.443106 0.000000 8.928819 7.972020 2.806723 4.247735 2.178182 5.270136 1.109266 6.662397 2.181960 7.799040 10.183042 10.511213 11.234188 11.878361 9.631657 12.515145 12.807029 3.132936 2.575817 4.782893 4.437220 3.093279 2.533761 5.475471 5.146557 1.774507 0.000000 2.788037 3.037655 4.232422 2.775982 5.248026 2.185179 6.665694 1.109927 7.786806 2.129514 4.111410 5.152952 4.680337 6.433817 5.266108 6.073290 6.828504 4.448687 4.764375 2.553885 3.071660 5.138003 5.408137 2.556298 3.097890 6.805649 7.010152 0.000000 2.464814 3.271477 4.281755 2.851128 5.319922 2.205645 6.720504 1.105125 7.854737 2.145230 3.884779 4.630934 4.810315 6.017424 4.396727 6.161272 6.670005 4.817146 4.455805 3.195800 2.619755 5.516493 5.198088 3.106222 2.543149 7.073828 6.827056 1.766717 0.000000 10.238119 9.532477 4.284274 5.317859 2.843134 6.719849 2.198308 7.844230 1.106509 9.192560 11.599008 12.247758 12.394850 13.632152 11.655496 13.762422 14.334727 4.475620 4.812859 5.201731 5.493785 2.616815 3.162860 6.859499 7.065510 2.548628 3.108473 7.754496 8.030043 0.000000 11.016195 10.128992 4.780230 6.097706 3.539809 7.354128 2.204424 8.650219 1.105610 9.905587 12.331621 12.803306 13.263720 14.182376 12.028194 14.593587 15.017842 4.940665 4.935307 6.265834 6.260808 3.819136 3.818261 7.480700 7.451540 2.529478 2.530392 8.761757 8.820944 1.787147 0.000000 10.160960 9.632725 4.283325 5.315284 2.843834 6.717477 2.198217 7.833975 1.106522 9.205661 11.537779 12.063136 12.461014 13.472832 11.315719 13.825358 14.291029 4.816150 4.470619 5.495687 5.194320 3.166797 2.615609 7.086780 6.838819 3.108334 2.547799 7.936857 7.813296 1.785726 1.787251 0.000000 2.607175 4.060806 8.367329 6.966697 9.508328 5.906515 10.889319 4.495409 12.062328 3.575577 2.163676 3.456148 1.094484 3.909937 4.727309 2.192044 3.444327 8.458359 8.691163 6.827940 7.115148 9.410905 9.615163 6.008759 6.362765 10.960375 11.134316 4.281942 4.690536 12.026806 13.022021 12.187669 0.000000 4.640487 5.057867 9.993494 8.994201 11.424669 7.547719 12.496048 6.691183 13.904719 5.299499 3.409192 2.168251 3.912344 1.096475 2.752750 3.439315 2.175766 10.081385 9.754479 9.446116 9.097211 11.786871 11.504914 7.650900 7.232491 12.566796 12.300296 7.301662 6.754320 14.240248 14.675878 14.004797 5.006376 0.000000 4.012128 4.230263 8.274587 7.425664 9.677215 6.055158 10.658971 5.476186 12.056042 4.355318 3.460561 2.168717 4.638662 2.668699 1.102906 4.884005 4.074712 8.490921 7.858139 8.091345 7.425162 10.199965 9.676436 6.341060 5.478558 10.827739 10.333788 6.356220 5.398907 12.514255 12.783018 12.087254 5.586946 2.412898 0.000000 2.737278 3.437216 6.902867 5.912588 8.220129 4.663327 9.322021 3.955587 10.647690 3.115073 2.805228 2.176813 4.165728 3.368344 1.105417 4.890218 4.568807 7.258532 6.568588 6.562915 5.791084 8.702996 8.132573 5.167011 4.163326 9.588337 9.071789 4.868354 3.697711 11.061279 11.448788 10.614522 4.870567 3.648724 1.790150 0.000000 3.155519 2.584562 6.793711 6.001251 8.264081 4.534130 9.224283 4.137542 10.667963 2.966665 2.979350 2.166558 4.289094 3.196048 1.105656 4.884758 4.440488 6.883231 6.459381 6.637194 6.197304 8.739649 8.407158 4.661741 4.018251 9.290418 8.975797 5.033207 4.345745 11.074858 11.385378 10.811129 5.064941 3.369579 1.789512 1.780472 0.000000 4.596378 5.697394 10.633025 9.308688 11.873339 8.093343 13.193979 6.781453 14.439704 5.581445 3.427817 3.961396 2.176133 3.443693 5.476156 1.095112 2.184188 10.651590 10.848610 9.253877 9.480924 11.833988 12.006500 8.093528 8.378954 13.209942 13.362531 6.718612 6.969655 14.447689 15.362203 14.589254 2.529789 4.348039 5.959328 5.963971 5.960372 0.000000 5.331039 6.071460 11.301279 10.130543 12.678920 8.737598 13.875241 7.624885 15.233941 6.219565 3.894358 3.459313 3.436176 2.176812 4.735227 2.180175 1.095428 11.323911 11.277440 10.333513 10.283488 12.845016 12.799726 8.747889 8.710581 13.894405 13.850147 7.908616 7.762323 15.410996 16.077942 15.371689 4.357171 2.501761 4.754976 5.493398 5.307324 2.520043 0.000000 C15H22O2 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 0 212.15929999999992 AuxInfo=1/0/N:9,15,7,5,3,4,6,17,16,14,13,8,12,11,10,2,1/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:39OO1CCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s1;s11;s11;s12;s12;s13;s14s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8810616 0.1113157 0.1080619 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= 10731 NPrTT= 53724 LenC2= 8535 LenP2D= 26949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.32D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 198 199 199 199 200 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.848177982643 -733.823998337292 0.024179645351 -734.074723695535 -0.250725358243 -733.418170037350 0.656553658185 -734.227852152800 -0.809682115450 -734.272223643416 -0.044371490616 -734.276611440693 -0.004387797277 -734.276785452906 -0.000174012212 -734.276805597941 -0.000020145035 -734.276909694827 -0.000104096885 -734.276909907233 -0.000000212406 -734.276909927350 -0.000000020117 -734.276910019428 -0.000000092079 -734.276910028002 -0.000000008574 -734.276910028537 -0.000000000535 -734.276910028631 -0.000000000093 -734.276910028656 -0.000000000026 -734.276910029 17 7.304194896120e+02 -3.918474789537e+03 1.348874028905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269607080. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 2.63D+02 7.04D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 7.99D+01 2.53D+00. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 2.40D-01 5.36D-02. 117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 5.39D-05 5.95D-04. 59 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 6.65D-09 8.29D-06. 4 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 5.24D-13 6.92D-08. 3 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 3.15D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 534 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.724 -3.428 156.105 7.222 0.717 113.871 320.311 -2.676 295.653 17.488 9.028 211.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2131.400S Fri Jan 5 01:50:31 2018 -18.80982 -18.76544 -10.03344 -9.96386 -9.92224 -9.91522 -9.91033 -9.90938 -9.90768 -9.90736 -9.89646 -9.89232 -9.89090 -9.88776 -9.88739 -9.88604 -9.87869 -1.01074 -0.94008 -0.78212 -0.73694 -0.71422 -0.70333 -0.68697 -0.66763 -0.62949 -0.61737 -0.57884 -0.54892 -0.54386 -0.51884 -0.51180 -0.50046 -0.44859 -0.44203 -0.43599 -0.42668 -0.41474 -0.40793 -0.39140 -0.38708 -0.37894 -0.37508 -0.36938 -0.36411 -0.35524 -0.34756 -0.34329 -0.33136 -0.32729 -0.32387 -0.31518 -0.31013 -0.30355 -0.29767 -0.29640 -0.28087 -0.28028 -0.27302 -0.26744 -0.26690 -0.23483 -0.22334 -0.21475 -0.05247 -0.03731 -0.03530 0.06118 0.07961 0.08698 0.09117 0.09276 0.10539 0.10858 0.11710 0.11955 0.13316 0.13743 0.13866 0.14068 0.14270 0.14912 0.15585 0.16169 0.16379 0.16448 0.16722 0.17289 0.17978 0.18285 0.18644 0.19342 0.19537 0.20035 0.20666 0.21370 0.21785 0.22531 0.22738 0.24096 0.24233 0.24809 0.25710 0.25876 0.26726 0.27777 0.27926 0.28163 0.28727 0.28865 0.30373 0.30970 0.31143 0.31304 0.33124 0.34654 0.35157 0.35420 0.35595 0.36580 0.36794 0.37126 0.37614 0.38076 0.38520 0.39655 0.40548 0.40888 0.41525 0.42978 0.43164 0.44000 0.44527 0.45310 0.46374 0.48418 0.48899 0.49655 0.50430 0.50841 0.51439 0.52913 0.53180 0.54795 0.56166 0.60475 0.61608 0.62490 0.64029 0.66102 0.68467 0.70892 0.73191 0.75413 0.75810 0.82111 0.83760 0.85894 0.86599 0.89653 0.90967 0.91398 0.92003 0.94418 0.95398 0.95841 0.97022 0.98541 0.98753 1.00640 1.00792 1.01271 1.04095 1.05566 1.07122 1.08396 1.08700 1.10445 1.11786 1.13817 1.15468 1.15942 1.16490 1.17285 1.18451 1.19320 1.20680 1.22994 1.24974 1.28459 1.30486 1.34714 1.42273 1.45710 1.52080 1.70463 1.75424 22.29714 22.40401 22.50771 22.52983 22.56620 22.57566 22.60553 22.62800 22.63968 22.65291 22.66576 22.67571 22.67771 22.68743 22.77724 41.53849 41.55330 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 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 -0.309761 -0.206029 -0.372524 -0.367835 -0.351629 -0.369865 -0.356191 -0.521942 -0.695806 0.205812 0.256461 0.332271 -0.357054 -0.381747 -0.813030 -0.217745 -0.234595 0.193919 0.190956 0.189930 0.192228 0.188187 0.187186 0.227022 0.205553 0.196095 0.195209 0.243322 0.253007 0.209862 0.216036 0.209537 0.248378 0.232683 0.223875 0.231230 0.268713 0.230589 0.227690 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 O O C C C C C C C C C C C C C C C -0.309761 -0.206029 0.012352 0.014324 0.023743 0.062709 0.035114 -0.025613 -0.060372 0.205812 0.256461 0.332271 -0.108675 -0.149064 -0.089213 0.012844 -0.006904 0.00000 -2.13975217e-01 -9.47351572e-02 -5.15637973e-01 2.32724063e+02 -3.42836269e+00 1.56105130e+02 7.22164712e+00 7.16950950e-01 1.13870538e+02 -20.7476 -1.2688 -0.0002 0.0006 0.0012 6.6147 13.1320 26.9161 31.2103 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.7162 26.6383 30.9114 50.5482 60.3915 73.3250 83.1026 98.3540 128.0242 143.2205 149.4693 154.7906 170.1336 194.6211 226.0279 261.4938 279.7048 295.6648 340.9513 412.0489 421.5702 447.3948 471.7922 515.4440 518.5881 562.7186 598.1717 673.2071 716.2019 721.1218 727.6123 732.2226 758.8827 772.3631 811.6867 824.8610 863.0283 881.8602 890.1717 907.3960 944.4147 983.6406 985.4530 993.5562 998.8515 1029.7082 1039.5988 1049.4137 1051.9495 1072.4283 1080.3889 1083.9788 1097.0772 1116.0780 1125.5488 1161.5583 1169.9181 1188.6021 1220.8829 1223.8792 1229.6093 1265.1307 1272.7841 1278.9720 1281.6984 1293.5429 1295.0785 1314.3239 1345.5712 1355.6746 1361.8705 1377.7456 1389.2756 1396.3723 1431.9480 1439.4391 1462.2810 1463.0361 1463.9237 1468.6018 1475.8189 1476.6186 1476.8580 1483.3998 1485.4203 1488.4358 1588.1560 1618.1891 1665.3079 2950.8013 2951.6946 2959.6046 2968.2176 2971.8074 2977.9799 2981.6948 2985.6758 2989.8561 2996.3658 3014.8863 3033.0686 3041.7420 3064.0400 3064.5103 3068.3289 3070.6355 3090.7800 3124.8179 3139.2556 3155.1229 3170.9833 2.4755 3.4036 2.8489 3.1888 5.4554 1.9446 3.6916 3.2661 1.8730 2.2934 3.1140 1.3494 3.2171 2.7944 1.1301 3.6006 4.3318 3.7782 3.7273 3.3254 3.7799 2.9328 3.1937 3.8889 3.8437 4.0550 5.9947 4.9056 3.3522 1.0734 1.1471 2.4792 1.1985 1.7224 4.6488 1.2873 1.4250 4.3885 1.9647 1.2771 1.3950 1.3212 1.6172 1.1865 4.7138 3.0936 2.0297 1.7238 2.8162 2.3026 2.5679 2.3027 2.3208 1.8929 2.2203 1.9912 1.0797 1.6967 1.7095 1.8032 1.3675 1.2680 1.2834 1.4768 1.0418 1.1332 1.0921 1.4013 1.5201 1.6615 1.6657 7.4275 1.2177 1.2417 2.1915 1.0830 1.0732 1.0688 1.0728 1.0755 1.0901 1.0459 2.2233 1.0835 1.1965 1.0917 6.0370 7.2848 10.4171 1.0589 1.0588 1.0591 1.0585 1.0367 1.0654 1.0365 1.0948 1.0647 1.0974 1.1026 1.1025 1.0988 1.0978 1.1004 1.1007 1.0993 1.0996 1.0867 1.0893 1.0944 1.1003 0.0004 0.0014 0.0016 0.0048 0.0117 0.0062 0.0150 0.0186 0.0181 0.0277 0.0410 0.0190 0.0549 0.0624 0.0340 0.1451 0.1997 0.1946 0.2553 0.3327 0.3958 0.3459 0.4188 0.6087 0.6090 0.7565 1.2638 1.3099 1.0131 0.3289 0.3578 0.7831 0.4067 0.6054 1.8045 0.5160 0.6253 2.0108 0.9173 0.6195 0.7331 0.7532 0.9253 0.6901 2.7709 1.9326 1.2925 1.1185 1.8362 1.5603 1.7660 1.5942 1.6458 1.3892 1.6573 1.5829 0.8707 1.4123 1.5013 1.5914 1.2182 1.1958 1.2250 1.4233 1.0083 1.1171 1.0792 1.4262 1.6215 1.7991 1.8202 8.3067 1.3848 1.4265 2.6475 1.3221 1.3521 1.3479 1.3546 1.3667 1.3989 1.3436 2.8571 1.4047 1.5555 1.4251 8.9714 11.2390 17.0211 5.4323 5.4350 5.4660 5.4947 5.3945 5.5668 5.4295 5.7500 5.6076 5.8050 5.9047 5.9755 5.9897 6.0726 6.0889 6.1053 6.1068 6.1888 6.2521 6.3251 6.4189 6.5185 0.0290 0.1571 0.0624 0.1277 1.1031 0.5930 0.7541 1.6098 0.3232 0.2112 1.3640 1.3020 0.7668 5.0667 0.0020 1.5209 2.6645 3.5772 3.8596 2.2153 4.4066 7.1580 2.7530 2.3748 0.9127 0.9765 0.3700 1.7818 8.1068 14.7745 0.7494 18.1238 2.6333 61.7168 13.0053 0.3028 3.3413 31.9088 13.6230 2.2808 3.1384 0.0556 0.9016 2.0120 15.5647 46.2912 5.5270 9.0129 25.8574 234.3910 1.8492 105.9214 108.3952 9.3409 108.3607 37.1042 1.2581 0.6367 48.1047 0.2700 7.2126 8.0401 14.4790 1.0735 1.3618 0.1360 0.3313 23.7095 19.0933 0.6627 8.6403 2.3998 11.6198 12.5370 6.0399 22.4167 0.0102 0.3572 20.7777 2.3216 0.7139 13.5694 28.0316 5.3088 42.9688 26.8051 10.0373 1.2380 137.9543 2.6920 2.6936 22.7742 111.5902 36.1195 3.3547 20.1449 2.3318 39.3124 3.9502 0.8372 45.1036 38.7161 4.9040 49.7343 110.3119 54.0456 21.4813 5.3033 11.1606 26.8284 16.2166 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 -0.01 -0.02 0.02 0.02 -0.09 0.06 0.02 0.04 -0.05 0.00 -0.07 0.07 0.01 -0.01 0.03 0.01 -0.01 0.00 0.02 0.11 -0.12 0.00 -0.11 0.09 0.01 0.05 -0.04 0.01 -0.07 0.06 -0.01 0.01 -0.01 -0.04 0.02 0.02 0.03 0.02 -0.07 -0.03 0.04 -0.01 -0.07 0.00 0.08 0.03 0.04 -0.10 0.00 0.06 -0.07 0.01 0.22 -0.04 0.04 0.00 -0.22 -0.02 -0.03 0.23 0.01 -0.23 0.06 -0.02 0.03 0.21 0.02 -0.20 0.02 0.02 0.13 0.01 0.02 -0.04 -0.14 0.01 0.30 -0.10 0.05 0.07 -0.30 -0.03 -0.08 0.22 0.01 -0.23 0.08 -0.02 0.10 0.16 0.02 0.15 -0.15 0.03 -0.15 -0.05 0.05 0.01 -0.09 -0.06 0.05 0.01 -0.10 0.02 0.09 -0.09 0.01 0.09 -0.05 -0.04 0.10 0.06 0.05 -0.14 0.00 0.08 -0.09 0.02 -0.08 -0.02 -0.01 -0.13 -0.01 0.04 -0.04 0.01 0.01 -0.02 -0.07 0.01 0.08 -0.04 0.02 -0.10 -0.02 0.05 0.04 0.09 0.01 -0.10 -0.04 0.02 0.17 0.04 0.01 -0.11 -0.02 0.01 -0.02 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