Gaussian 09 GINC-KIMIK2030 CBGUSER 000203102 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.1641999999998 0 1 AuxInfo=1/0/N:21,17,13,20,19,16,14,15,10,9,8,12,11,7,18,6,3,5,2,4,1/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,18.1/rA:42OOOOO1NCCCCC3C3CC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;;s11;s6s13;s12;s13;s4s5s6;s14;s16s19;s17;s7;s8;s9;s9;s10;s10;s3;s13;s13;s14;s15;s15;s16;s17;s17;s6;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21748.inp" -scrdir="/scratch/" chk=000203102.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 000203102 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 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 13 14 14 15 15 16 16 17 17 17 19 19 20 21 21 21 7 11 9 12 8 28 10 18 18 15 18 37 8 9 22 10 23 24 25 26 27 12 14 16 15 17 29 30 19 31 32 33 20 34 21 35 36 20 38 39 40 41 42 1.4631 1.3875 1.4534 1.3852 1.431 1.0041 1.454 1.3885 1.2192 1.4868 1.3877 1.0213 1.5442 1.5308 1.1133 1.5359 1.1153 1.1038 1.108 1.1118 1.1042 1.4133 1.3965 1.397 1.5339 1.5339 1.1086 1.1095 1.3994 1.0875 1.1143 1.1177 1.3991 1.0881 1.5265 1.1082 1.1074 1.3993 1.0889 1.089 1.0964 1.0964 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 8 10 15 15 18 1 1 1 8 8 9 3 3 3 7 7 10 2 2 2 7 7 24 4 4 4 8 8 26 1 1 12 2 2 11 15 15 15 17 17 29 11 11 19 6 6 6 13 13 32 12 12 20 13 13 13 21 21 35 4 4 5 14 14 20 16 16 19 17 17 17 40 40 41 1 2 3 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 11 12 28 18 18 37 37 8 9 22 9 22 22 7 10 23 10 23 23 7 24 25 24 25 25 8 26 27 26 27 27 12 14 14 11 16 16 17 29 30 29 30 30 19 31 31 13 32 33 32 33 33 20 34 34 21 35 36 35 36 36 5 6 6 20 38 38 19 39 39 40 41 42 41 42 42 113.774 113.2918 110.2293 117.2612 118.8736 116.577 118.2423 103.7182 110.4478 106.9945 112.0301 112.0237 111.2491 102.5773 111.4356 109.0716 111.3264 111.8182 110.3762 110.0982 107.9455 102.8754 112.7692 112.1453 110.4751 110.8054 100.504 109.3711 112.206 112.2297 111.1151 122.3585 116.879 120.7549 122.1225 117.3686 120.4834 112.9241 110.1821 108.7392 110.0778 109.6319 104.9713 118.4231 119.9739 121.603 113.0193 106.9894 108.744 111.1031 109.9362 106.8086 118.5416 119.8022 121.6562 111.5131 109.9484 110.1737 109.6357 109.4643 105.9517 123.3617 108.5411 127.9408 120.8848 119.3168 119.798 120.9011 119.3129 119.7855 111.7531 111.1862 111.7765 107.2851 107.3123 107.2754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 12 12 12 9 9 28 28 28 18 18 18 10 10 18 18 18 37 37 37 15 15 37 37 1 1 1 9 9 9 22 22 22 1 1 1 8 8 8 22 22 22 3 3 3 7 7 7 23 23 23 1 1 14 14 1 1 12 12 2 2 11 11 17 17 17 29 29 29 30 30 30 15 15 15 29 29 29 30 30 30 11 11 31 31 12 12 34 34 13 13 13 35 35 35 36 36 36 14 14 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 7 7 7 11 11 9 9 9 12 12 8 8 8 10 10 10 18 18 15 15 15 15 15 15 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 20 8 9 22 12 14 7 24 25 11 16 7 10 23 8 26 27 5 6 13 32 33 13 32 33 4 5 4 5 3 10 23 3 10 23 3 10 23 2 24 25 2 24 25 2 24 25 4 26 27 4 26 27 4 26 27 2 16 2 16 19 31 19 31 20 34 20 34 6 32 33 6 32 33 6 32 33 21 35 36 21 35 36 21 35 36 20 38 20 38 19 39 19 39 40 41 42 40 41 42 40 41 42 16 39 16 39 -163.3415 -43.137 78.0885 14.8636 -166.129 -47.5246 75.959 -167.2202 19.3494 -162.4816 168.7346 49.5314 -72.5766 71.1718 -170.0354 -53.0633 -1.0897 -176.8665 90.8261 -146.5679 -31.5448 -60.8259 61.7801 176.8033 -164.549 19.9241 -13.3675 171.1055 -177.4386 -58.1591 65.8218 63.4366 -177.2838 -53.3029 -62.3962 56.8833 -179.1357 60.6715 -59.9526 174.5688 175.7523 55.1281 -70.3505 -57.9926 -178.6168 55.9046 -99.0645 149.4814 23.5242 147.0809 35.6268 -90.3303 22.287 -89.167 144.8758 -1.7569 -179.87 179.2733 1.1602 -179.7316 0.3543 -0.7072 179.3786 -178.8202 1.2433 -0.6197 179.4438 72.0016 -48.2812 -166.2963 -51.5418 -171.8245 70.1604 -166.0823 73.6349 -44.3802 177.5531 55.7283 -60.684 -58.8459 179.3292 62.9169 56.1407 -65.6841 177.9036 -0.2545 179.9761 179.6582 -0.1112 -0.3399 179.9372 179.5954 -0.1275 59.8585 179.7102 -60.4346 -178.136 -58.2843 61.5709 -62.3141 57.5377 177.3929 0.7895 -179.4889 -179.4423 0.2793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 252 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= 14196 NPrTT= 72135 LenC2= 11097 LenP2D= 34454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.60D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00251 0.00296 0.00317 0.00415 0.00563 0.00688 0.00870 0.00980 0.01481 0.01589 0.01823 0.01873 0.01986 0.02007 0.02097 0.02099 0.02102 0.02114 0.02116 0.02119 0.03384 0.03549 0.04017 0.04285 0.04406 0.04632 0.04762 0.04835 0.04892 0.05122 0.05285 0.05407 0.05500 0.05562 0.05699 0.05808 0.06110 0.06981 0.07873 0.08060 0.08307 0.08532 0.09520 0.11121 0.11477 0.11904 0.12161 0.12344 0.12932 0.14701 0.15521 0.15780 0.15990 0.15999 0.16000 0.16000 0.16001 0.16004 0.16040 0.17573 0.19514 0.20337 0.21201 0.21836 0.21911 0.21999 0.22035 0.22124 0.22308 0.23350 0.24350 0.24497 0.24962 0.24985 0.26605 0.28355 0.29027 0.29135 0.29729 0.29825 0.31435 0.31777 0.32139 0.32192 0.32265 0.32439 0.32662 0.32744 0.32792 0.32830 0.32863 0.33239 0.33269 0.33655 0.34078 0.34091 0.34125 0.34928 0.34954 0.35022 0.35094 0.35826 0.36742 0.36837 0.39492 0.41877 0.42780 0.43962 0.44376 0.45693 0.45953 0.46134 0.46415 0.46505 0.46999 0.49306 0.51978 0.80624 0.92851 RFO step: Lambda=-1.00203628D-07. 1 2 3 0.00108671 0.00000186 0.00000000 0.00000062 0.00000018 0.00000018 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 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 2.81001 2.67564 2.79785 2.66815 2.75442 1.90552 2.82063 2.64802 2.39958 2.78635 2.58272 1.92902 2.90838 2.89597 2.09597 2.91536 2.10408 2.09428 2.07505 2.07928 2.09175 2.68863 2.66323 2.66441 2.92208 2.92140 2.09290 2.09576 2.66801 2.06889 2.09311 2.08456 2.66731 2.06844 2.91779 2.09727 2.09619 2.67684 2.06907 2.06908 2.09010 2.08829 2.09029 1.98560 1.97773 1.86889 2.05002 2.14016 2.09835 2.04415 1.86136 1.91461 1.89581 1.95709 1.92616 1.90751 1.83264 1.97826 1.94970 1.92517 1.89243 1.88410 1.92166 1.90731 1.85717 1.92306 1.92982 1.92370 1.98666 1.79129 1.90536 1.92285 1.91986 1.93462 2.12870 2.05815 2.09633 2.13107 2.06076 2.09134 1.99026 1.90344 1.88055 1.91736 1.90543 1.86220 2.09270 2.06940 2.12106 1.97978 1.89202 1.86321 1.91814 1.92126 1.88649 2.09449 2.06534 2.12331 1.96358 1.90750 1.91339 1.91156 1.90292 1.86213 2.17131 1.92265 2.18913 2.09504 2.08831 2.09981 2.09615 2.08802 2.09899 1.93650 1.94529 1.93673 1.88184 1.87863 1.88221 -2.90616 -0.78294 1.30105 0.24923 -2.88902 -0.81923 1.29523 -2.91112 0.28076 -2.86682 2.82453 0.72209 -1.41104 1.22562 -2.98007 -0.92677 -0.17848 2.97757 1.82170 -2.32592 -0.29742 -1.28394 0.85163 2.88013 3.11925 -0.00770 -0.05725 3.09898 3.08336 -1.06263 0.99708 0.98730 3.12449 -1.09898 -1.14374 0.99346 3.05317 1.08576 -1.01926 3.13303 -3.13265 1.04551 -1.08538 -0.99103 -3.09605 1.05624 -1.53321 2.74910 0.61126 2.70083 0.69995 -1.43788 0.63600 -1.36488 2.78047 0.02333 -3.11217 -3.12168 0.02600 3.12351 -0.00990 -0.01480 3.13498 3.13212 -0.00002 -0.01532 3.13573 1.10157 -1.01944 -3.09535 -1.04865 3.11352 1.03762 -3.06363 1.09854 -0.97736 3.09948 0.97209 -1.06317 -1.04106 3.11473 1.07948 0.99534 -1.13205 3.11588 -0.00697 -3.14142 3.12619 -0.00826 -0.00640 -3.13984 3.12541 -0.00803 1.04080 3.13823 -1.04689 -3.11730 -1.01987 1.07819 -1.08570 1.01173 3.10979 0.01766 -3.13214 -3.13113 0.00226 -0.00003 0.00002 0.00000 0.00003 0.00008 -0.00011 0.00000 0.00008 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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 -0.00008 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 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-0.00114 -0.00109 -0.00110 -0.00076 -0.00071 -0.00072 0.00016 0.00014 -0.00021 -0.00023 -0.00015 -0.00023 -0.00003 -0.00016 -0.00024 -0.00004 -0.00005 -0.00013 0.00006 0.00008 0.00010 0.00009 0.00000 0.00002 0.00000 -0.00013 -0.00011 -0.00012 0.00009 0.00000 0.00000 0.00024 0.00015 0.00015 0.00013 0.00004 0.00004 0.00016 0.00012 0.00005 0.00001 -0.00013 -0.00009 -0.00003 0.00001 -0.00005 -0.00004 -0.00002 0.00000 -0.00008 -0.00011 -0.00007 -0.00017 -0.00019 -0.00015 -0.00015 -0.00018 -0.00014 0.00021 0.00023 0.00020 0.00029 0.00031 0.00028 0.00029 0.00032 0.00028 0.00005 -0.00001 0.00001 -0.00005 0.00004 -0.00002 0.00002 -0.00003 0.00032 0.00032 0.00031 0.00027 0.00028 0.00026 0.00028 0.00029 0.00027 -0.00005 0.00001 0.00001 0.00006 -0.00010 0.00004 -0.00002 0.00005 0.00026 -0.00028 0.00002 0.00024 -0.00005 0.00010 0.00004 -0.00004 0.00005 -0.00002 0.00000 -0.00013 -0.00006 0.00001 0.00002 0.00004 -0.00004 -0.00004 0.00005 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00009 -0.00004 0.00021 -0.00040 -0.00014 -0.00008 0.00017 0.00008 0.00002 0.00007 -0.00011 -0.00008 0.00003 -0.00006 -0.00019 -0.00021 0.00022 0.00008 0.00018 -0.00001 0.00001 0.00011 -0.00006 -0.00004 0.00000 -0.00034 0.00022 0.00006 0.00015 -0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00005 0.00006 -0.00001 0.00012 -0.00002 0.00003 0.00005 -0.00012 -0.00006 0.00002 -0.00002 0.00000 0.00008 -0.00006 -0.00002 0.00010 -0.00004 -0.00007 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00011 0.00001 -0.00006 -0.00004 -0.00025 0.00009 0.00016 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00003 0.00043 0.00035 0.00044 -0.00043 -0.00037 -0.00025 -0.00032 -0.00025 0.00018 0.00021 -0.00138 -0.00150 -0.00144 0.00136 0.00151 0.00160 0.00083 0.00082 -0.00191 -0.00176 -0.00189 -0.00021 -0.00007 -0.00019 0.00094 0.00093 -0.00071 -0.00072 -0.00011 -0.00026 0.00014 -0.00012 -0.00027 0.00013 -0.00002 -0.00017 0.00023 -0.00002 0.00001 0.00008 0.00002 0.00005 0.00012 -0.00014 -0.00011 -0.00004 -0.00034 -0.00051 -0.00054 -0.00029 -0.00045 -0.00048 -0.00062 -0.00078 -0.00081 0.00018 0.00015 0.00012 0.00009 -0.00014 -0.00011 -0.00008 -0.00006 -0.00009 -0.00008 -0.00006 -0.00005 -0.00009 -0.00014 -0.00010 -0.00022 -0.00027 -0.00022 -0.00015 -0.00021 -0.00016 0.00088 0.00088 0.00089 0.00097 0.00097 0.00098 0.00085 0.00086 0.00087 0.00004 -0.00002 0.00002 -0.00004 0.00003 -0.00003 0.00002 -0.00003 0.00039 0.00042 0.00040 0.00036 0.00038 0.00037 0.00029 0.00031 0.00030 -0.00002 0.00003 0.00005 0.00010 2.80991 2.67568 2.79782 2.66819 2.75467 1.90524 2.82065 2.64826 2.39953 2.78644 2.58276 1.92898 2.90843 2.89596 2.09597 2.91523 2.10402 2.09429 2.07506 2.07931 2.09171 2.68859 2.66328 2.66445 2.92209 2.92141 2.09290 2.09576 2.66802 2.06887 2.09308 2.08458 2.66732 2.06842 2.91782 2.09726 2.09620 2.67683 2.06907 2.06908 2.09008 2.08828 2.09028 1.98569 1.97769 1.86910 2.04962 2.14002 2.09827 2.04432 1.86143 1.91464 1.89588 1.95698 1.92608 1.90754 1.83257 1.97806 1.94949 1.92539 1.89251 1.88428 1.92165 1.90733 1.85728 1.92299 1.92978 1.92371 1.98632 1.79151 1.90541 1.92300 1.91983 1.93458 2.12871 2.05815 2.09632 2.13102 2.06082 2.09133 1.99039 1.90342 1.88058 1.91741 1.90530 1.86214 2.09272 2.06938 2.12106 1.97986 1.89196 1.86319 1.91824 1.92121 1.88642 2.09452 2.06533 2.12330 1.96359 1.90746 1.91350 1.91157 1.90286 1.86209 2.17107 1.92273 2.18929 2.09503 2.08832 2.09981 2.09613 2.08803 2.09899 1.93647 1.94531 1.93674 1.88186 1.87862 1.88218 -2.90573 -0.78259 1.30149 0.24879 -2.88939 -0.81948 1.29490 -2.91137 0.28094 -2.86661 2.82315 0.72059 -1.41247 1.22698 -2.97856 -0.92517 -0.17765 2.97840 1.81979 -2.32769 -0.29931 -1.28415 0.85156 2.87994 3.12018 -0.00677 -0.05796 3.09827 3.08325 -1.06289 0.99722 0.98718 3.12423 -1.09885 -1.14376 0.99329 3.05340 1.08574 -1.01925 3.13311 -3.13263 1.04557 -1.08526 -0.99116 -3.09615 1.05621 -1.53355 2.74859 0.61072 2.70054 0.69950 -1.43837 0.63539 -1.36566 2.77966 0.02351 -3.11202 -3.12156 0.02609 3.12337 -0.01001 -0.01488 3.13492 3.13203 -0.00010 -0.01538 3.13568 1.10148 -1.01959 -3.09544 -1.04887 3.11325 1.03739 -3.06378 1.09834 -0.97752 3.10036 0.97297 -1.06227 -1.04009 3.11571 1.08046 0.99619 -1.13119 3.11675 -0.00693 -3.14144 3.12621 -0.00830 -0.00637 -3.13986 3.12543 -0.00806 1.04119 3.13865 -1.04649 -3.11694 -1.01948 1.07857 -1.08541 1.01204 3.11009 0.01764 -3.13211 -3.13109 0.00235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000015 0.006377 0.001087 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.056891e-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 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 13 14 14 15 15 16 16 17 17 17 19 19 20 21 21 21 7 11 9 12 8 28 10 18 18 15 18 37 8 9 22 10 23 24 25 26 27 12 14 16 15 17 29 30 19 31 32 33 20 34 21 35 36 20 38 39 40 41 42 1.487 1.4159 1.4806 1.4119 1.4576 1.0084 1.4926 1.4013 1.2698 1.4745 1.3667 1.0208 1.539 1.5325 1.1091 1.5427 1.1134 1.1082 1.0981 1.1003 1.1069 1.4228 1.4093 1.4099 1.5463 1.5459 1.1075 1.109 1.4119 1.0948 1.1076 1.1031 1.4115 1.0946 1.544 1.1098 1.1093 1.4165 1.0949 1.0949 1.106 1.1051 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 9 8 10 15 15 18 1 1 1 8 8 9 3 3 3 7 7 10 2 2 2 7 7 24 4 4 4 8 8 26 1 1 12 2 2 11 15 15 15 17 17 29 11 11 19 6 6 6 13 13 32 12 12 20 13 13 13 21 21 35 4 4 5 14 14 20 16 16 19 17 17 17 40 40 41 1 2 3 4 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 11 12 28 18 18 37 37 8 9 22 9 22 22 7 10 23 10 23 23 7 24 25 24 25 25 8 26 27 26 27 27 12 14 14 11 16 16 17 29 30 29 30 30 19 31 31 13 32 33 32 33 33 20 34 34 21 35 36 35 36 36 5 6 6 20 38 38 19 39 39 40 41 42 41 42 42 113.7664 113.3157 107.0794 117.4572 122.6221 120.2265 117.1211 106.6478 109.6992 108.6216 112.1332 110.3607 109.2925 105.0024 113.3457 111.7097 110.304 108.4285 107.9509 110.1033 109.2809 106.4082 110.1831 110.5705 110.2201 113.8271 102.6336 109.1688 110.1711 110.0001 110.8455 121.9657 117.9233 120.1106 122.1014 118.0727 119.825 114.0336 109.0593 107.7477 109.8567 109.1729 106.696 119.9028 118.5678 121.5276 113.4329 108.4049 106.7539 109.9013 110.0799 108.0881 120.0057 118.3353 121.6567 112.5049 109.2918 109.6292 109.524 109.0293 106.6923 124.4069 110.1595 125.4279 120.0369 119.6515 120.3103 120.1003 119.635 120.2631 110.9531 111.4567 110.9662 107.8213 107.6375 107.8427 -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 = -0.0001|-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 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 11 11 11 7 7 12 12 12 9 9 28 28 28 18 18 18 10 10 18 18 18 37 37 37 15 15 37 37 1 1 1 9 9 9 22 22 22 1 1 1 8 8 8 22 22 22 3 3 3 7 7 7 23 23 23 1 1 14 14 1 1 12 12 2 2 11 11 17 17 17 29 29 29 30 30 30 15 15 15 29 29 29 30 30 30 11 11 31 31 12 12 34 34 13 13 13 35 35 35 36 36 36 14 14 38 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 7 7 7 11 11 9 9 9 12 12 8 8 8 10 10 10 18 18 15 15 15 15 15 15 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 8 9 22 12 14 7 24 25 11 16 7 10 23 8 26 27 5 6 13 32 33 13 32 33 4 5 4 5 3 10 23 3 10 23 3 10 23 2 24 25 2 24 25 2 24 25 4 26 27 4 26 27 4 26 27 2 16 2 16 19 31 19 31 20 34 20 34 6 32 33 6 32 33 6 32 33 21 35 36 21 35 36 21 35 36 20 38 20 38 19 39 19 39 40 41 42 40 41 42 40 41 42 16 39 16 -166.5104 -44.8591 74.5445 14.2796 -165.5287 -46.9387 74.2111 -166.7946 16.0865 -164.2567 161.8334 41.3726 -80.8464 70.2229 -170.7456 -53.0999 -10.2262 170.6025 104.3756 -133.2657 -17.0409 -73.5641 48.7947 165.0194 178.7197 -0.4413 -3.2804 177.5586 176.6633 -60.8844 57.1283 56.568 179.0203 -62.967 -65.5313 56.921 174.9337 62.2095 -58.3991 179.5096 -179.4878 59.9036 -62.1878 -56.7818 -177.3903 60.5183 -87.8464 157.5116 35.0226 154.7463 40.1043 -82.3847 36.4403 -78.2016 159.3093 1.3366 -178.3143 -178.8592 1.4898 178.9641 -0.5671 -0.8479 179.621 179.4572 -0.0009 -0.8779 179.664 63.1155 -58.4097 -177.3504 -60.0832 178.3916 59.451 -175.533 62.9418 -55.9988 177.587 55.6966 -60.9149 -59.6485 178.4611 61.8496 57.0287 -64.8617 178.5268 -0.3996 -179.9901 179.1173 -0.4732 -0.3666 -179.8995 179.073 -0.4599 59.6333 179.8073 -59.9826 -178.6082 -58.4341 61.7759 -62.2059 57.9681 178.1781 1.0116 -179.4584 -179.4006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.1641999999998 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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 1.13230 0.85935 0.94121 0.91636 1.05601 1.14352 1.24636 0.27405 0.33111 0.39401 1.13231 0.85935 0.94553 0.89948 1.06002 1.10070 1.28403 0.24447 0.28356 0.43786 1.13225 0.85957 0.93497 0.91278 1.09477 1.13919 1.23542 0.32306 0.38675 0.45456 1.13231 0.85938 0.94542 0.87518 1.03920 1.20399 1.20729 0.22590 0.38558 0.39918 1.13238 0.85934 0.96235 0.84112 1.24300 1.08722 1.10360 0.44419 0.29273 0.32272 1.15917 0.83117 0.82602 0.71613 0.97990 1.05572 1.06853 0.16846 0.26241 0.28769 1.17443 0.81393 0.74751 0.56574 0.89485 0.76791 0.89221 0.03887 0.03909 0.13344 1.17442 0.81400 0.74660 0.56124 0.87438 0.79055 0.89389 0.09623 0.04073 0.12443 1.17436 0.81409 0.74677 0.62773 0.70287 0.93374 0.97118 0.04400 0.13484 0.20877 1.17440 0.81407 0.74836 0.63672 0.77934 0.95752 0.86158 0.07005 0.19040 0.13311 1.17432 0.81399 0.77083 0.23602 0.76594 0.94821 0.86974 0.02143 -0.03492 0.18677 1.17432 0.81400 0.77010 0.23881 0.95407 0.78576 0.84539 -0.06014 0.03616 0.19484 1.17429 0.81424 0.72724 0.59980 0.89801 0.87731 0.88920 0.13407 0.08420 0.14270 1.17432 0.81408 0.74900 0.54657 0.93787 0.90415 0.80206 0.07982 0.14757 0.23434 1.17433 0.81424 0.72968 0.65328 0.77124 0.91159 0.94193 0.06687 0.14927 0.20425 1.17432 0.81408 0.74931 0.55207 0.91392 0.93019 0.79881 0.12299 0.10430 0.23000 1.17428 0.81431 0.72599 0.59188 0.89234 0.87945 0.89090 0.12964 0.08986 0.15292 1.17445 0.81428 0.80293 0.12397 0.83307 0.83069 0.83586 0.05848 0.11077 0.09995 1.17436 0.81416 0.75289 0.51287 0.91160 0.92406 0.79172 -0.02576 0.12996 0.23983 1.17437 0.81416 0.75300 0.51168 0.94078 0.89858 0.78771 0.13529 -0.01724 0.22559 1.17422 0.81435 0.72617 0.67768 0.89883 0.91172 0.91020 0.17829 0.20089 0.20294 0.51036 0.23017 0.51023 0.26222 0.51330 0.26905 0.50716 0.22750 0.50618 0.24159 0.50908 0.25491 0.46092 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AuxInfo=1/0/N:21,17,13,20,19,16,14,15,10,9,8,12,11,7,18,6,3,5,2,4,1/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,18.1/rA:42OOOOO1NCCCCC3C3CC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;;s11;s6s13;s12;s13;s4s5s6;s14;s16s19;s17;s7;s8;s9;s9;s10;s10;s3;s13;s13;s14;s15;s15;s16;s17;s17;s6;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.922811 0.000000 3.674677 4.181920 0.000000 4.023875 6.270931 3.306719 0.000000 5.397833 6.753922 2.690139 2.363652 0.000000 6.228265 8.261127 4.655910 2.269697 2.343574 0.000000 1.486995 2.469872 2.377936 3.833266 4.550048 5.893197 0.000000 2.427162 3.847135 1.457574 2.543313 3.094258 4.421905 1.539049 0.000000 2.468995 1.480556 2.830863 5.053841 5.380348 6.911551 1.532482 2.548411 0.000000 2.892942 4.998558 2.507341 1.492614 2.828440 3.648218 2.529136 1.542741 3.904830 0.000000 1.415889 2.480491 4.788640 5.433116 6.759756 7.639970 2.431647 3.716462 2.781495 4.273217 0.000000 2.482331 1.411923 4.984421 6.384254 7.326570 8.525870 2.790907 4.258630 2.416681 5.129713 1.422762 0.000000 8.566159 10.435760 6.500322 4.583035 3.819047 2.525565 8.076523 6.616899 9.083119 5.777172 9.979986 10.809305 0.000000 2.420707 3.758668 6.052532 6.128423 7.769744 8.341309 3.720314 4.847706 4.179861 5.108197 1.409322 2.454032 10.701927 0.000000 7.564511 9.370232 5.490165 3.678646 2.905086 1.474472 7.079422 5.561000 7.964322 4.951320 8.975659 9.768787 1.546298 9.748271 0.000000 3.759509 2.419735 6.360294 7.742103 8.733575 9.906459 4.190858 5.667943 3.706165 6.487580 2.451039 1.409945 12.200779 2.831200 11.166836 0.000000 9.040842 11.213967 7.521768 5.038927 4.938911 3.118721 8.780721 7.382371 9.917212 6.333999 10.434925 11.413223 1.545937 10.977147 2.593860 12.768683 0.000000 5.144721 7.002777 3.330984 1.401271 1.269804 1.366718 4.636791 3.158896 5.661146 2.473910 6.557508 7.345877 3.483711 7.387940 2.492939 8.742092 4.274773 0.000000 3.719168 4.238377 7.227886 7.534202 9.109704 9.749123 4.859814 6.122910 5.033597 6.473179 2.442010 2.826998 12.107987 1.411850 11.149634 2.450363 12.383243 8.778736 0.000000 4.238720 3.717694 7.357898 8.243169 9.535472 10.456100 5.046419 6.465109 4.844706 7.062502 2.823510 2.443497 12.796510 2.449901 11.796449 1.411481 13.213617 9.379839 1.416525 0.000000 10.257970 12.413369 8.692336 6.315349 6.105269 4.550926 9.969323 8.624528 11.158385 7.489901 11.635483 12.612929 2.569285 12.150596 3.963483 13.955154 1.544028 5.570589 13.542649 14.384683 0.000000 2.120055 2.689209 2.674147 4.218739 4.787114 6.279353 1.109139 2.187853 2.168374 2.754161 2.806182 3.026647 8.271266 4.009474 7.441171 4.307488 8.981047 4.975061 5.049825 5.167540 10.046860 0.000000 2.623079 4.157194 2.136562 2.617986 3.363149 4.305504 2.166064 1.113432 2.803736 2.163007 3.875198 4.482990 6.669875 4.914573 5.437999 5.860984 7.387389 3.233334 6.195146 6.595273 8.744319 3.093506 0.000000 2.711691 2.122227 3.220971 5.134474 5.551502 6.871164 2.179140 2.801915 1.108244 4.228342 3.029227 2.796966 9.148908 4.306315 7.903509 3.994832 9.958656 5.731696 5.159681 5.035400 11.288937 3.091574 2.599260 0.000000 3.427734 2.077565 2.506930 5.347588 5.185251 6.999960 2.176412 2.821781 1.098067 4.231736 3.820513 3.312191 8.988593 5.228489 7.902307 4.489003 9.963616 5.706524 6.040676 5.735084 11.162077 2.512680 3.211383 1.809740 0.000000 2.413820 4.975430 3.414752 2.038867 3.874982 4.290282 2.627277 2.182062 4.107408 1.100307 3.722215 4.799696 6.469659 4.316525 5.696962 6.071295 6.809441 3.315959 5.700449 6.448946 7.939533 2.839999 2.621635 4.409478 4.666397 0.000000 3.574708 5.331180 2.614885 2.130291 2.776521 3.919219 2.965863 2.184816 4.329385 1.106908 4.842863 5.568075 5.668415 5.709018 5.078770 6.893872 6.295768 2.709057 7.012454 7.523142 7.286655 2.780814 3.064834 4.864711 4.464258 1.817340 0.000000 4.398920 5.185458 1.008358 2.944879 1.739978 3.881641 3.239387 2.001158 3.820773 2.545560 5.622983 5.937609 5.556837 6.813452 4.582353 7.326352 6.653154 2.591866 8.052986 8.274144 7.806044 3.481519 2.524226 4.114038 3.487101 3.606680 2.534919 0.000000 8.301658 10.073724 6.122369 4.441716 3.504869 2.781189 7.720562 6.332444 8.774685 5.428198 9.697873 10.479568 1.107513 10.458516 2.176251 11.862707 2.186237 3.359126 11.847336 12.489711 2.816726 7.775561 6.569073 8.972107 8.626543 6.158293 5.119321 5.179841 0.000000 9.500962 11.220118 7.173441 5.565289 4.493102 3.449582 8.925009 7.440945 9.834683 6.726723 10.914726 11.679861 1.109030 11.691754 2.160202 13.082014 2.178534 4.362765 13.094497 13.735836 2.785940 9.127265 7.468741 9.877093 9.654719 7.481964 6.593428 6.191534 1.778279 0.000000 2.612022 4.635459 6.254112 5.734781 7.621327 7.900459 4.060959 4.918489 4.797465 4.891464 2.158808 3.436663 10.247525 1.094807 9.346718 3.925736 10.384173 7.074118 2.192818 3.452169 11.539074 4.381204 4.924752 4.864095 5.844913 3.957058 5.549785 6.894296 10.050415 11.272741 0.000000 8.079964 9.933384 6.193454 4.294254 3.774681 2.105275 7.698602 6.175116 8.507524 5.660257 9.471862 10.294427 2.187211 10.191189 1.107625 11.677489 2.838159 3.262899 11.586314 12.268793 4.258765 8.177209 5.867038 8.312365 8.497492 6.329061 5.943817 5.338426 3.095355 2.512653 9.751938 0.000000 7.537367 9.028527 4.993916 3.910595 2.462095 2.080533 6.858566 5.333165 7.592149 4.974375 8.928998 9.577666 2.186122 9.834354 1.103103 10.986135 3.537741 2.552028 11.210918 11.733754 4.751315 7.209815 5.252803 7.549612 7.393438 5.866143 5.036589 4.036705 2.509105 2.467126 9.550981 1.789517 0.000000 4.634885 2.609227 6.772657 8.517841 9.287915 10.630897 4.804696 6.282005 4.045397 7.230983 3.432810 2.156619 12.878361 3.925455 11.828567 1.094569 13.536606 9.420406 3.453052 2.193637 14.720189 4.859223 6.502725 4.361075 4.625797 6.927102 7.569816 7.769826 12.513430 13.715249 5.019783 12.355252 11.562246 0.000000 9.450948 11.670553 8.037431 5.477865 5.485307 3.437060 9.267121 7.836308 10.341546 6.879034 10.839077 11.844008 2.180669 11.343169 2.808540 13.194689 1.109828 4.745544 12.748860 13.610866 2.182000 9.580823 7.688210 10.268468 10.428964 7.318752 6.992253 7.184726 3.098777 2.538946 10.718607 2.599596 3.806317 13.978419 0.000000 8.284936 10.611929 7.150636 4.374169 4.742354 2.811569 8.151835 6.832598 9.379472 5.652387 9.652690 10.701717 2.184608 10.106892 2.854038 12.026019 1.109258 3.883169 11.503182 12.391201 2.175167 8.336017 6.863015 9.445442 9.522879 5.995585 5.651831 6.367460 2.532917 3.096482 9.463937 3.203154 3.862214 12.840121 1.780277 0.000000 6.236206 8.535405 5.264009 2.351310 3.220227 1.020791 6.142914 4.763950 7.249520 3.830335 7.620414 8.636784 2.976540 8.161199 2.175203 9.977590 3.052420 2.044979 9.570073 10.395655 4.508151 6.563562 4.565474 7.163643 7.479481 4.225318 4.226672 4.606730 3.337316 3.963018 7.601802 2.475431 3.002138 10.777864 3.236857 2.484336 0.000000 4.592011 5.333204 8.193656 8.199570 9.930273 10.390297 5.834127 7.018824 6.096823 7.226606 3.431890 3.921885 12.743216 2.172938 11.821584 3.443734 12.905086 9.501618 1.094904 2.184225 14.038818 6.011151 7.051451 6.178238 7.117600 6.359599 7.778838 8.977323 12.508461 13.758400 2.526088 12.223881 11.961817 4.363911 13.243594 11.978216 10.120208 0.000000 5.333539 4.590553 8.397322 9.335065 10.618056 11.549359 6.109708 7.545476 5.818564 8.149881 3.918407 3.432976 13.889255 3.443210 12.890812 2.172433 14.295880 10.474324 2.183725 1.094910 15.457642 6.186393 7.670701 5.993783 6.652887 7.525135 8.585902 9.328613 13.575169 14.829838 4.362635 13.357064 12.823604 2.527435 14.691468 13.462619 11.478718 2.520907 0.000000 10.084005 12.161167 8.465610 6.258460 5.964657 4.741525 9.732155 8.458243 10.960416 7.269983 11.439894 12.379492 2.832402 11.978690 4.291236 13.707874 2.197437 5.541634 13.351866 14.156968 1.106035 9.690212 8.717951 11.198390 10.925484 7.730152 6.912933 7.594487 2.628486 3.140619 11.403419 4.826060 4.954248 14.450767 3.107965 2.540086 4.792062 13.865260 15.220259 0.000000 10.728259 13.038438 9.476275 6.858582 6.954415 5.213712 10.573851 9.274322 11.821104 8.057470 12.077828 13.134530 3.533678 12.478843 4.788513 14.445594 2.203069 6.283318 13.856308 14.779581 1.105075 10.660716 9.360394 11.932054 11.905001 8.380876 7.905751 8.633668 3.829615 3.805404 11.789678 4.957915 5.677030 15.260922 2.530642 2.519756 4.971191 14.276107 15.838520 1.786797 0.000000 11.071318 13.105936 9.237759 7.082440 6.580980 5.144789 10.693922 9.298014 11.805019 8.268976 12.466640 13.389451 2.835387 13.047311 4.268558 14.753955 2.197676 6.185679 14.447655 15.245409 1.106132 10.789988 9.391193 11.911415 11.734897 8.804590 8.055286 8.302483 3.184603 2.597679 12.472243 4.454300 4.919604 15.481573 2.545305 3.102996 5.228040 14.980156 16.326769 1.785558 1.787119 0.000000 0.9252082 0.0897533 0.0835836 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= 237 237 237 237 237 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 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= 14196 NPrTT= 72135 LenC2= 10897 LenP2D= 33824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.95D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 235 235 235 235 235 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1013.37377473770 -1013.39927445466 -0.025499716959 -1013.68400750959 -0.284733054923 -1013.69174338265 -0.007735873062 -1013.77814670019 -0.086403317540 -1013.78137846312 -0.003231762933 -1013.78174620879 -0.000367745665 -1013.78184065564 -0.000094446851 -1013.78184784508 -0.000007189440 -1013.78171708372 0.000130761359 -1013.78171729496 -0.000000211240 -1013.78171737819 -0.000000083235 -1013.78171747999 -0.000000101792 -1013.78171749516 -0.000000015171 -1013.78171749604 -0.000000000885 -1013.78171749612 -0.000000000079 -1013.78171749612 0.000000000004 -1013.78171750 17 1.009770633740e+03 -5.673823011698e+03 1.997973944019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78391498e+00 8.40593368e-01 -6.53018815e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006445025 0.003399500 -0.003944454 0.008247066 -0.009005298 0.005890078 -0.011322431 -0.024814879 0.014434871 -0.009130536 0.013434804 -0.012267145 -0.006769233 -0.050987323 0.040060577 -0.011258469 -0.008177749 0.015543941 -0.012831494 -0.000069131 -0.006128863 0.005593632 -0.001310591 0.011919016 -0.002762295 -0.014321385 0.010112878 0.010060180 0.015721887 -0.005056945 0.003300825 0.004256410 -0.004169701 0.005108969 0.003711998 0.001222435 -0.003181898 -0.002704842 0.001957118 0.003691147 0.001531252 -0.001328363 0.005665602 -0.013231393 -0.005521934 0.002614125 0.002359705 -0.000367700 0.000080283 0.000086993 -0.001727599 -0.001032980 0.045100898 -0.050819612 0.001139023 0.012667639 -0.004220890 0.013301828 -0.000677166 -0.000744478 -0.002654216 0.006292333 -0.001027741 -0.003084523 -0.006332571 -0.002039086 0.004979641 0.008957262 -0.000382613 -0.006061447 0.001200106 -0.002182663 -0.007444923 0.005184969 -0.005011169 0.001479743 -0.008147550 0.005096526 0.003751340 -0.002925627 0.002036474 0.004764064 0.004138403 -0.001367235 0.001990127 -0.000252693 -0.000846430 -0.000618682 0.000238308 -0.002354270 -0.003926416 0.002201057 -0.000352517 -0.001259747 0.001109043 0.004804979 0.003877181 0.008570827 -0.003742203 0.001243599 -0.003673674 0.001052030 -0.000311674 -0.001428518 -0.000129728 0.001469166 0.001267925 0.000331107 0.005417197 -0.000272430 0.000008881 0.001675955 0.003947582 -0.001353657 0.004180627 0.000947862 -0.000677902 0.003086756 0.001276704 0.005426949 -0.002006155 0.005228421 -0.002768264 -0.004615934 -0.004499068 0.000635301 0.050987323 0.010396158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1013.79895030769 -1013.79899485388 -0.000044546184 -1013.79899448271 0.000000371160 -1013.79899509241 -0.000000609693 -1013.79899512554 -0.000000033135 -1013.79899513675 -0.000000011208 -1013.79899513775 -0.000000000999 -1013.79899513782 -0.000000000075 -1013.79899513785 -0.000000000024 -1013.79899514 9 1.008982503557e+03 -5.623877001936e+03 1.973492775949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813918 -18.794733 -18.788945 -18.766160 -18.741163 -14.047198 -10.063371 -9.967554 -9.963518 -9.962206 -9.960524 -9.958516 -9.951206 -9.948893 -9.907156 -9.906963 -9.902653 -9.900819 -9.900180 -9.899794 -9.892577 -1.022911 -0.985072 -0.950944 -0.940970 -0.917995 -0.869721 -0.775324 -0.734590 -0.723707 -0.691473 -0.678735 -0.664685 -0.646917 -0.613745 -0.589379 -0.567539 -0.554163 -0.547405 -0.530073 -0.515328 -0.504235 -0.491645 -0.464513 -0.456122 -0.451864 -0.439858 -0.427304 -0.416937 -0.411879 -0.408660 -0.401270 -0.394350 -0.390268 -0.386587 -0.379173 -0.378340 -0.369138 -0.356944 -0.348938 -0.344401 -0.333788 -0.329599 -0.321037 -0.319812 -0.316974 -0.313928 -0.298435 -0.296348 -0.295607 -0.283353 -0.271660 -0.267340 -0.256101 -0.238849 -0.236629 -0.211713 -0.204681 -0.181720 -0.030902 -0.026086 -0.019588 0.017074 0.033128 0.050465 0.074853 0.080848 0.086670 0.088893 0.094379 0.099744 0.108870 0.113203 0.115344 0.120697 0.128035 0.132234 0.137749 0.139785 0.142129 0.145024 0.149637 0.154973 0.159275 0.163615 0.164570 0.168633 0.174234 0.180440 0.185509 0.195094 0.198396 0.202168 0.203586 0.213322 0.219855 0.224836 0.232178 0.238865 0.249597 0.252442 0.257044 0.258447 0.269734 0.276006 0.276953 0.284073 0.284494 0.288194 0.297586 0.305480 0.307378 0.315627 0.321673 0.337432 0.339740 0.347179 0.352880 0.355252 0.361741 0.364715 0.368644 0.372560 0.380171 0.382675 0.387606 0.401432 0.404983 0.407350 0.412364 0.416634 0.418814 0.426708 0.432710 0.449461 0.456050 0.461744 0.468863 0.473888 0.492534 0.496020 0.500696 0.513069 0.540158 0.557349 0.582024 0.601534 0.614805 0.617282 0.630256 0.633308 0.637846 0.649633 0.671730 0.689873 0.701708 0.723933 0.760121 0.775323 0.793049 0.806499 0.827080 0.844529 0.850409 0.853317 0.862609 0.881241 0.893736 0.909544 0.926520 0.929933 0.938935 0.941244 0.949229 0.957785 0.969087 0.979935 0.999150 1.007446 1.018622 1.028438 1.039283 1.045199 1.060618 1.076355 1.088367 1.094669 1.099100 1.107918 1.134412 1.137469 1.149096 1.169784 1.187893 1.190853 1.212661 1.221732 1.224699 1.264180 1.288619 1.315893 1.335828 1.367422 1.424050 1.460479 1.489555 1.630836 1.673406 1.770273 1.781568 1.805075 22.288514 22.354867 22.467957 22.481735 22.531285 22.546411 22.572752 22.573079 22.602322 22.627186 22.629579 22.638568 22.647844 22.669846 22.774491 31.467617 41.496174 41.515968 41.552649 41.560207 41.573709 29.116222 29.116316 29.116433 29.117674 29.117849 22.045554 15.959272 15.957659 15.957913 15.958674 15.955722 15.955443 15.957228 15.958856 15.958357 15.958708 15.954639 15.954548 15.956208 15.956520 15.957718 2.403877 2.359564 2.662789 2.767874 2.476962 2.063586 1.562951 1.458595 1.673034 1.605299 1.650215 1.633836 1.818954 1.711816 1.595270 1.642545 1.517848 1.605486 1.374737 1.347723 1.687407 1.540726 1.483999 1.370615 1.385579 1.508963 1.522354 1.372543 1.448498 1.462837 1.427723 1.266827 1.432165 1.245369 1.352965 1.477403 1.554294 1.373515 1.341658 1.283434 1.186241 2.097430 2.154763 1.515515 1.576036 1.402898 1.361508 1.092938 1.968000 1.764469 1.487594 2.201073 2.188785 2.316685 2.091365 2.214242 1.532738 1.879627 1.455594 2.373386 1.668461 2.346017 2.091644 1.483573 1.196617 2.027370 1.098884 1.764586 1.549897 1.852892 1.389202 1.219435 1.744594 1.209086 1.482434 1.463307 1.344708 1.335915 1.343869 1.351243 1.254786 1.565623 1.118400 1.384350 1.523507 1.663363 1.468600 1.832078 1.285514 1.688147 1.409404 1.683445 1.718460 1.502823 1.624372 1.699289 1.729198 1.460864 1.296213 1.336639 1.461224 1.232048 1.548934 1.553669 1.488174 1.821951 1.927612 1.564413 1.839612 1.818949 1.666853 1.847153 1.617727 1.532575 1.625929 1.558514 1.562046 2.088103 1.698048 1.805987 1.562887 1.830920 1.932700 1.758696 2.037091 2.006855 1.917322 1.915927 2.274519 1.802378 1.862992 2.240471 1.908950 2.047097 2.426007 2.000643 2.396736 2.403817 1.844635 2.018678 2.274393 1.877952 2.089232 2.066809 2.136264 2.229532 2.164544 3.242962 1.884255 2.232536 2.304797 2.334045 2.235307 2.134829 3.043998 2.467591 2.478760 2.718453 2.722508 2.682261 2.863587 2.720701 2.861456 2.699991 2.854271 2.846818 2.805215 2.917410 2.941498 2.969904 2.894999 2.884106 2.856008 3.010856 2.937888 2.867936 2.877547 2.843857 2.984959 2.990391 2.603146 2.716339 2.814058 2.590048 2.796644 2.734609 2.670394 2.638029 2.995490 2.610663 2.985383 2.762472 2.753705 2.648286 2.827827 2.721391 2.824622 2.908154 2.970774 2.804531 3.030172 3.149973 3.020944 3.124133 3.225930 4.989182 5.067956 5.138547 5.403995 5.449338 57.406168 57.395269 57.414048 57.415072 57.406280 57.407404 57.404995 57.401879 57.395084 57.386108 57.389802 57.383089 57.371298 57.396330 57.382237 80.073872 105.848998 105.844782 105.845558 105.842731 105.840940 1.008982503557D+03 PT4352.400S Mon Nov 6 23:06:52 2017 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.294278 -0.247304 -0.473335 -0.273447 -0.288642 -0.355187 -0.067975 -0.116475 -0.358340 -0.365553 0.247659 0.246694 -0.341062 -0.389780 -0.416689 -0.389983 -0.341572 0.315557 -0.225699 -0.223926 -0.695297 0.259468 0.227549 0.217650 0.265344 0.252231 0.236005 0.387476 0.217230 0.201980 0.251112 0.215561 0.250997 0.255423 0.200456 0.185465 0.318929 0.228428 0.229194 0.216654 0.222318 0.215166 0.00000 -14.04720 -10.06337 -9.96755 -9.96352 -9.96221 -9.96052 -9.95852 -9.95121 -9.94889 -9.90716 -9.90696 -9.90265 -9.90082 -9.90018 -9.89979 -9.89258 -1.02291 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185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85933 0.94305 0.92386 1.02136 1.18250 1.21810 0.26160 0.37300 0.39238 1.13237 0.85931 0.94822 0.91102 1.05026 1.11363 1.25384 0.25339 0.31424 0.42422 1.13230 0.85952 0.93766 0.92165 1.09059 1.14139 1.22081 0.30762 0.41180 0.45764 1.13237 0.85935 0.94829 0.88494 1.01313 1.20928 1.20228 0.22184 0.39943 0.41643 1.13246 0.85930 0.96222 0.86791 1.26314 1.06164 1.07692 0.46587 0.30593 0.34480 1.15910 0.83124 0.82183 0.69803 0.97668 1.05334 1.09708 0.14006 0.26688 0.32112 1.17444 0.81395 0.74644 0.55754 0.87765 0.79869 0.87271 0.03027 0.05320 0.12535 1.17442 0.81402 0.74122 0.56137 0.86113 0.79572 0.89871 0.07501 0.04550 0.13506 1.17438 0.81410 0.74549 0.63431 0.70767 0.92673 0.96384 0.04313 0.12112 0.21353 1.17443 0.81408 0.74726 0.64168 0.75725 0.95082 0.87413 0.07137 0.16806 0.15678 1.17437 0.81402 0.76898 0.26912 0.75109 0.92983 0.87625 0.00847 -0.00589 0.17149 1.17437 0.81402 0.76882 0.26889 0.93523 0.78522 0.83859 -0.07888 0.05219 0.19018 1.17431 0.81426 0.72717 0.60512 0.88610 0.87425 0.89463 0.10645 0.08807 0.15894 1.17435 0.81410 0.74873 0.55583 0.92818 0.88447 0.81545 0.05998 0.15893 0.23387 1.17432 0.81425 0.73163 0.64467 0.78948 0.89840 0.94447 0.06239 0.14598 0.19546 1.17435 0.81410 0.74888 0.56248 0.90208 0.91057 0.81529 0.10652 0.11851 0.22616 1.17431 0.81432 0.72510 0.60196 0.88702 0.87233 0.89188 0.13156 0.09812 0.15646 1.17452 0.81434 0.80216 0.13003 0.83054 0.81918 0.81943 0.04877 0.10740 0.10234 1.17440 0.81419 0.75274 0.52472 0.90418 0.90111 0.80425 -0.00490 0.14026 0.21742 1.17440 0.81419 0.75305 0.52334 0.93570 0.87631 0.79689 0.14001 0.01911 0.19222 1.17426 0.81437 0.72495 0.68757 0.88674 0.91119 0.90315 0.16922 0.21060 0.20064 0.51203 0.24206 0.51041 0.27929 0.51096 0.27754 0.50895 0.21578 0.50940 0.23099 0.50843 0.25966 0.45542 0.15822 0.51157 0.27244 0.51152 0.28875 0.51200 0.24372 0.51343 0.27132 0.50911 0.23370 0.51143 0.23926 0.51363 0.29222 0.51471 0.28956 0.48973 0.18003 0.51583 0.25721 0.51581 0.25654 0.51031 0.27503 0.51092 0.26996 0.51036 0.27875 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.307520 -0.260487 -0.480984 -0.287326 -0.340188 -0.365350 -0.050228 -0.102142 -0.344309 -0.355860 0.242285 0.251368 -0.329306 -0.373888 -0.401053 -0.378941 -0.353061 0.351293 -0.228373 -0.225223 -0.682695 0.245912 0.210296 0.211506 0.275267 0.259604 0.231910 0.386362 0.215985 0.199725 0.244282 0.215246 0.257191 0.249310 0.194147 0.195726 0.330236 0.226961 0.227654 0.214659 0.219118 0.210893 0.00000 -1.90399000e+00 1.00938182e+00 -8.27887164e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8395 2.5656 -2.1043 5.8678 -102.3936 -127.2407 -126.0919 -0.2477 6.1389 2.5091 16.1818 -8.6653 -7.5165 -0.2477 6.1389 2.5091 -81.7507 13.2772 39.8344 17.4918 28.2320 -33.1034 -11.9544 4.2306 -4.1327 -8.8881 -13563.5612 -1254.7946 -446.2394 329.5725 -0.5007 202.5384 144.4306 -163.6793 169.9955 -2672.4423 -2628.3106 -281.7631 -1.2101 -100.1172 50.0700 0 -1013.7989951 5.388E-9 2.795E-5 12.030787,-6.4424483,-5.5883387,-0.1841433,4.56409,1.8654318 C01 [X(C15H21N1O5)] -1.90399 1.0093818 -0.8278872 @ -0.000027712 -0.000020164 0.000031875 -0.000022647 -0.000012178 0.000015101 -0.000141345 -0.000056241 0.000034440 0.000063845 0.000039391 -0.000038398 0.000027429 0.000031353 0.000004128 0.000044194 0.000027930 -0.000042182 0.000018349 0.000019846 -0.000026311 0.000020415 0.000109502 -0.000075644 0.000012227 -0.000006540 0.000011392 0.000001724 -0.000023903 0.000029670 0.000014426 -0.000025385 0.000005027 -0.000005371 0.000026123 -0.000011441 0.000010256 0.000000788 -0.000000669 0.000006619 0.000014467 -0.000015125 -0.000015772 0.000003136 0.000011943 0.000014090 0.000008995 0.000000387 0.000004888 -0.000010508 0.000001506 -0.000094727 -0.000087259 0.000045128 0.000000503 0.000003841 0.000002622 0.000004301 -0.000000780 -0.000005895 -0.000003286 0.000007900 0.000002912 -0.000007484 -0.000000162 0.000005078 0.000004604 -0.000018247 0.000020306 -0.000003823 0.000002512 0.000000137 -0.000009381 0.000000184 0.000004952 0.000003800 0.000015624 0.000013672 0.000004651 -0.000004706 -0.000010015 0.000105552 0.000002576 0.000015868 -0.000004904 -0.000006200 -0.000000963 -0.000004386 0.000000665 -0.000004000 0.000000738 -0.000005592 -0.000003588 0.000004656 -0.000004893 0.000007269 -0.000000061 -0.000008627 0.000001184 -0.000001995 0.000005832 0.000002995 0.000000175 -0.000004460 -0.000000615 -0.000005108 -0.000000687 -0.000006758 -0.000015338 -0.000022829 -0.000000888 0.000000317 -0.000001141 -0.000006900 0.000000464 0.000002994 0.000000677 0.000000498 0.000000410 -0.000009781 -0.000005032 -0.000004812 -0.000007491 -0.000000347 0.000001243 -0.000001608 274.1641999999998 AuxInfo=1/0/N:21,17,13,20,19,16,14,15,10,9,8,12,11,7,18,6,3,5,2,4,1/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,18.1/rA:42OOOOO1NCCCCC3C3CC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;;s11;s6s13;s12;s13;s4s5s6;s14;s16s19;s17;s7;s8;s9;s9;s10;s10;s3;s13;s13;s14;s15;s15;s16;s17;s17;s6;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000203102 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H21NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1641999999998 0 1 AuxInfo=1/0/N:21,17,13,20,19,16,14,15,10,9,8,12,11,7,18,6,3,5,2,4,1/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,18.1/rA:42OOOOO1NCCCCC3C3CC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;;s11;s6s13;s12;s13;s4s5s6;s14;s16s19;s17;s7;s8;s9;s9;s10;s10;s3;s13;s13;s14;s15;s15;s16;s17;s17;s6;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7968.inp" -scrdir="/scratch/" chk=000203102-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 000203102 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 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000300 0.000061 0.083815 0.026623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.155396e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1627.6027289228 252 588 252 79 79 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 0 274.1641999999998 AuxInfo=1/0/N:21,17,13,20,19,16,14,15,10,9,8,12,11,7,18,6,3,5,2,4,1/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,18.1/rA:42OOOOO1NCCCCC3C3CC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;;s11;s6s13;s12;s13;s4s5s6;s14;s16s19;s17;s7;s8;s9;s9;s10;s10;s3;s13;s13;s14;s15;s15;s16;s17;s17;s6;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.922812 0.000000 3.674676 4.181919 0.000000 4.023875 6.270931 3.306719 0.000000 5.397832 6.753921 2.690139 2.363652 0.000000 6.228265 8.261128 4.655911 2.269696 2.343574 0.000000 1.486995 2.469873 2.377936 3.833266 4.550048 5.893197 0.000000 2.427162 3.847135 1.457574 2.543313 3.094258 4.421905 1.539049 0.000000 2.468996 1.480556 2.830862 5.053842 5.380348 6.911552 1.532483 2.548412 0.000000 2.892941 4.998558 2.507341 1.492614 2.828440 3.648219 2.529135 1.542740 3.904830 0.000000 1.415890 2.480492 4.788639 5.433116 6.759755 7.639970 2.431647 3.716462 2.781495 4.273216 0.000000 2.482332 1.411923 4.984421 6.384254 7.326570 8.525870 2.790907 4.258631 2.416680 5.129713 1.422762 0.000000 8.566158 10.435759 6.500322 4.583034 3.819047 2.525565 8.076523 6.616899 9.083119 5.777173 9.979985 10.809305 0.000000 2.420708 3.758668 6.052532 6.128424 7.769744 8.341310 3.720315 4.847706 4.179862 5.108197 1.409322 2.454032 10.701928 0.000000 7.564511 9.370232 5.490165 3.678645 2.905086 1.474472 7.079421 5.561000 7.964322 4.951321 8.975659 9.768787 1.546298 9.748272 0.000000 3.759509 2.419736 6.360293 7.742103 8.733575 9.906460 4.190858 5.667943 3.706165 6.487579 2.451039 1.409945 12.200778 2.831199 11.166836 0.000000 9.040842 11.213968 7.521769 5.038927 4.938911 3.118721 8.780721 7.382372 9.917213 6.334000 10.434926 11.413224 1.545937 10.977148 2.593861 12.768683 0.000000 5.144721 7.002777 3.330984 1.401270 1.269803 1.366718 4.636791 3.158896 5.661146 2.473910 6.557508 7.345877 3.483711 7.387940 2.492939 8.742091 4.274774 0.000000 3.719168 4.238378 7.227886 7.534203 9.109704 9.749123 4.859814 6.122911 5.033597 6.473179 2.442010 2.826999 12.107987 1.411850 11.149634 2.450363 12.383244 8.778737 0.000000 4.238720 3.717695 7.357898 8.243169 9.535472 10.456101 5.046420 6.465110 4.844706 7.062502 2.823510 2.443497 12.796510 2.449901 11.796449 1.411481 13.213617 9.379839 1.416525 0.000000 10.257969 12.413369 8.692335 6.315348 6.105269 4.550925 9.969322 8.624527 11.158385 7.489901 11.635482 12.612928 2.569285 12.150596 3.963483 13.955153 1.544028 5.570589 13.542649 14.384682 0.000000 2.120055 2.689209 2.674147 4.218739 4.787114 6.279353 1.109139 2.187854 2.168373 2.754161 2.806182 3.026647 8.271266 4.009474 7.441171 4.307488 8.981047 4.975061 5.049824 5.167540 10.046860 0.000000 2.623078 4.157194 2.136562 2.617987 3.363149 4.305505 2.166063 1.113432 2.803736 2.163007 3.875197 4.482990 6.669876 4.914573 5.437999 5.860984 7.387390 3.233334 6.195146 6.595273 8.744319 3.093506 0.000000 2.711691 2.122226 3.220970 5.134474 5.551502 6.871164 2.179140 2.801915 1.108244 4.228341 3.029227 2.796967 9.148908 4.306315 7.903508 3.994832 9.958656 5.731696 5.159682 5.035400 11.288936 3.091574 2.599260 0.000000 3.427734 2.077565 2.506930 5.347588 5.185251 6.999960 2.176412 2.821781 1.098067 4.231735 3.820513 3.312191 8.988592 5.228490 7.902307 4.489003 9.963616 5.706523 6.040677 5.735085 11.162077 2.512680 3.211383 1.809740 0.000000 2.413819 4.975429 3.414752 2.038867 3.874982 4.290282 2.627277 2.182062 4.107407 1.100307 3.722215 4.799696 6.469659 4.316526 5.696962 6.071294 6.809442 3.315959 5.700449 6.448946 7.939533 2.839999 2.621634 4.409478 4.666397 0.000000 3.574708 5.331180 2.614885 2.130291 2.776521 3.919219 2.965863 2.184816 4.329386 1.106908 4.842864 5.568075 5.668414 5.709018 5.078769 6.893873 6.295767 2.709056 7.012454 7.523143 7.286654 2.780815 3.064834 4.864711 4.464259 1.817340 0.000000 4.398919 5.185457 1.008358 2.944879 1.739978 3.881642 3.239386 2.001158 3.820773 2.545560 5.622983 5.937608 5.556837 6.813452 4.582354 7.326352 6.653155 2.591866 8.052985 8.274144 7.806044 3.481519 2.524226 4.114037 3.487100 3.606680 2.534920 0.000000 8.301658 10.073724 6.122370 4.441716 3.504870 2.781189 7.720562 6.332444 8.774686 5.428199 9.697873 10.479568 1.107513 10.458517 2.176252 11.862707 2.186237 3.359127 11.847336 12.489712 2.816725 7.775562 6.569073 8.972107 8.626543 6.158293 5.119320 5.179841 0.000000 9.500962 11.220118 7.173442 5.565288 4.493103 3.449582 8.925009 7.440945 9.834684 6.726724 10.914727 11.679861 1.109030 11.691755 2.160202 13.082015 2.178534 4.362766 13.094497 13.735837 2.785939 9.127265 7.468742 9.877093 9.654720 7.481964 6.593427 6.191535 1.778280 0.000000 2.612022 4.635460 6.254112 5.734782 7.621327 7.900459 4.060958 4.918489 4.797465 4.891464 2.158808 3.436664 10.247524 1.094808 9.346718 3.925736 10.384173 7.074118 2.192818 3.452169 11.539073 4.381204 4.924751 4.864095 5.844913 3.957058 5.549785 6.894296 10.050415 11.272741 0.000000 8.079964 9.933385 6.193454 4.294254 3.774682 2.105275 7.698601 6.175116 8.507525 5.660257 9.471862 10.294427 2.187211 10.191190 1.107626 11.677489 2.838159 3.262900 11.586315 12.268793 4.258765 8.177209 5.867038 8.312365 8.497493 6.329061 5.943817 5.338427 3.095355 2.512653 9.751938 0.000000 7.537366 9.028526 4.993915 3.910594 2.462095 2.080533 6.858565 5.333164 7.592149 4.974375 8.928997 9.577665 2.186122 9.834354 1.103104 10.986135 3.537742 2.552028 11.210918 11.733753 4.751315 7.209815 5.252803 7.549612 7.393437 5.866143 5.036588 4.036705 2.509106 2.467127 9.550981 1.789518 0.000000 4.634886 2.609228 6.772657 8.517842 9.287915 10.630897 4.804696 6.282005 4.045397 7.230983 3.432810 2.156619 12.878361 3.925455 11.828567 1.094569 13.536607 9.420406 3.453052 2.193637 14.720188 4.859223 6.502725 4.361075 4.625798 6.927102 7.569817 7.769825 12.513430 13.715250 5.019783 12.355253 11.562245 0.000000 9.450948 11.670554 8.037432 5.477865 5.485308 3.437060 9.267121 7.836308 10.341547 6.879035 10.839077 11.844009 2.180670 11.343170 2.808540 13.194689 1.109828 4.745545 12.748861 13.610866 2.182000 9.580823 7.688210 10.268468 10.428964 7.318752 6.992252 7.184726 3.098778 2.538946 10.718607 2.599596 3.806318 13.978419 0.000000 8.284936 10.611929 7.150636 4.374169 4.742355 2.811568 8.151835 6.832598 9.379473 5.652388 9.652690 10.701717 2.184608 10.106893 2.854038 12.026019 1.109258 3.883170 11.503183 12.391202 2.175166 8.336018 6.863015 9.445442 9.522879 5.995585 5.651831 6.367461 2.532917 3.096482 9.463937 3.203154 3.862214 12.840121 1.780277 0.000000 6.236206 8.535405 5.264009 2.351310 3.220227 1.020791 6.142914 4.763950 7.249520 3.830336 7.620414 8.636785 2.976540 8.161199 2.175202 9.977590 3.052420 2.044979 9.570074 10.395656 4.508150 6.563563 4.565474 7.163643 7.479481 4.225318 4.226671 4.606730 3.337316 3.963018 7.601803 2.475430 3.002138 10.777864 3.236856 2.484336 0.000000 4.592012 5.333206 8.193657 8.199571 9.930273 10.390298 5.834127 7.018825 6.096823 7.226606 3.431890 3.921886 12.743216 2.172938 11.821584 3.443734 12.905086 9.501619 1.094904 2.184226 14.038818 6.011151 7.051452 6.178239 7.117601 6.359600 7.778839 8.977323 12.508462 13.758401 2.526089 12.223882 11.961818 4.363911 13.243594 11.978217 10.120209 0.000000 5.333539 4.590553 8.397322 9.335065 10.618055 11.549359 6.109708 7.545476 5.818564 8.149880 3.918407 3.432975 13.889254 3.443209 12.890811 2.172433 14.295880 10.474323 2.183724 1.094909 15.457642 6.186392 7.670700 5.993783 6.652887 7.525135 8.585902 9.328612 13.575168 14.829838 4.362635 13.357064 12.823604 2.527435 14.691467 13.462619 11.478717 2.520907 0.000000 10.084005 12.161167 8.465610 6.258459 5.964657 4.741524 9.732155 8.458243 10.960416 7.269984 11.439894 12.379492 2.832402 11.978690 4.291236 13.707874 2.197437 5.541634 13.351866 14.156968 1.106035 9.690212 8.717951 11.198390 10.925483 7.730152 6.912932 7.594487 2.628485 3.140619 11.403419 4.826060 4.954249 14.450767 3.107965 2.540086 4.792062 13.865261 15.220259 0.000000 10.728259 13.038438 9.476275 6.858582 6.954416 5.213711 10.573850 9.274322 11.821104 8.057470 12.077828 13.134530 3.533678 12.478843 4.788513 14.445594 2.203068 6.283318 13.856308 14.779581 1.105076 10.660716 9.360395 11.932054 11.905001 8.380877 7.905751 8.633668 3.829615 3.805403 11.789678 4.957914 5.677030 15.260922 2.530642 2.519756 4.971190 14.276107 15.838520 1.786797 0.000000 11.071317 13.105936 9.237759 7.082439 6.580980 5.144788 10.693921 9.298013 11.805020 8.268976 12.466640 13.389451 2.835387 13.047312 4.268558 14.753955 2.197676 6.185679 14.447655 15.245409 1.106132 10.789989 9.391193 11.911415 11.734897 8.804590 8.055285 8.302483 3.184603 2.597679 12.472243 4.454299 4.919604 15.481573 2.545305 3.102996 5.228039 14.980156 16.326768 1.785558 1.787119 0.000000 C15H21NO5 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 0 274.1641999999998 AuxInfo=1/0/N:21,17,13,20,19,16,14,15,10,9,8,12,11,7,18,6,3,5,2,4,1/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,18.1/rA:42OOOOO1NCCCCC3C3CC3CC3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3s7;s2s7;s4s8;s1;s2s11;;s11;s6s13;s12;s13;s4s5s6;s14;s16s19;s17;s7;s8;s9;s9;s10;s10;s3;s13;s13;s14;s15;s15;s16;s17;s17;s6;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9252082 0.0897533 0.0835836 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= 14196 NPrTT= 72135 LenC2= 10897 LenP2D= 33824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.95D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 235 235 235 235 235 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1013.40320104528 -1013.38008242987 0.023118615410 -1013.67443279746 -0.294350367588 -1013.66249941486 0.011933382601 -1013.77935317260 -0.116853757745 -1013.79790884383 -0.018555671230 -1013.79868247001 -0.000773626173 -1013.79888119060 -0.000198720593 -1013.79889583280 -0.000014642197 -1013.79899327885 -0.000097446058 -1013.79899336098 -0.000000082125 -1013.79899359426 -0.000000233282 -1013.79899363382 -0.000000039560 -1013.79899365297 -0.000000019146 -1013.79899365382 -0.000000000851 -1013.79899365388 -0.000000000058 -1013.79899365387 0.000000000005 -1013.79899365 17 1.008982560775e+03 -5.623877039464e+03 1.973492756113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 31878 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228883. 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= 31878 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= 1.37D-14 1.00D-09 XBig12= 3.27D+02 8.17D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.13D+02 2.39D+00. 126 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 6.21D-01 7.38D-02. 126 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.87D-04 1.04D-03. 81 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 3.45D-08 2.40D-05. 7 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 4.37D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 9.36D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 594 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.844 -12.445 182.457 7.149 6.180 115.910 379.342 -15.152 360.028 22.225 32.138 191.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3081S Mon Nov 6 23:19:54 2017 -18.81390 -18.79474 -18.78895 -18.76617 -18.74116 -14.04720 -10.06337 -9.96755 -9.96352 -9.96221 -9.96053 -9.95852 -9.95120 -9.94889 -9.90715 -9.90696 -9.90265 -9.90082 -9.90018 -9.89979 -9.89257 -1.02291 -0.98507 -0.95095 -0.94097 -0.91799 -0.86972 -0.77532 -0.73459 -0.72371 -0.69147 -0.67874 -0.66469 -0.64692 -0.61374 -0.58938 -0.56754 -0.55416 -0.54741 -0.53007 -0.51533 -0.50423 -0.49164 -0.46451 -0.45612 -0.45186 -0.43986 -0.42730 -0.41694 -0.41188 -0.40866 -0.40127 -0.39435 -0.39027 -0.38659 -0.37918 -0.37834 -0.36914 -0.35694 -0.34894 -0.34440 -0.33379 -0.32960 -0.32103 -0.31982 -0.31698 -0.31393 -0.29843 -0.29635 -0.29561 -0.28336 -0.27166 -0.26734 -0.25610 -0.23885 -0.23663 -0.21171 -0.20468 -0.18172 -0.03091 -0.02609 -0.01959 0.01708 0.03313 0.05046 0.07485 0.08085 0.08667 0.08890 0.09439 0.09974 0.10886 0.11319 0.11535 0.12070 0.12804 0.13223 0.13775 0.13978 0.14213 0.14502 0.14964 0.15497 0.15928 0.16361 0.16457 0.16863 0.17423 0.18044 0.18550 0.19510 0.19839 0.20217 0.20357 0.21332 0.21985 0.22484 0.23219 0.23887 0.24961 0.25245 0.25703 0.25846 0.26973 0.27601 0.27696 0.28408 0.28450 0.28820 0.29757 0.30548 0.30737 0.31562 0.32169 0.33744 0.33974 0.34717 0.35285 0.35525 0.36175 0.36472 0.36865 0.37256 0.38017 0.38267 0.38760 0.40143 0.40498 0.40738 0.41236 0.41663 0.41880 0.42670 0.43270 0.44946 0.45605 0.46174 0.46885 0.47389 0.49253 0.49601 0.50070 0.51307 0.54020 0.55737 0.58205 0.60153 0.61479 0.61727 0.63023 0.63333 0.63784 0.64964 0.67170 0.68987 0.70171 0.72392 0.76008 0.77532 0.79305 0.80649 0.82709 0.84453 0.85042 0.85332 0.86261 0.88124 0.89374 0.90955 0.92652 0.92993 0.93894 0.94124 0.94924 0.95779 0.96908 0.97993 0.99915 1.00744 1.01863 1.02842 1.03928 1.04519 1.06060 1.07636 1.08836 1.09466 1.09910 1.10792 1.13441 1.13746 1.14909 1.16979 1.18789 1.19086 1.21266 1.22173 1.22470 1.26416 1.28860 1.31588 1.33582 1.36742 1.42405 1.46049 1.48955 1.63084 1.67339 1.77028 1.78156 1.80506 22.28851 22.35487 22.46796 22.48174 22.53128 22.54641 22.57276 22.57308 22.60232 22.62719 22.62958 22.63857 22.64785 22.66984 22.77449 31.46761 41.49618 41.51596 41.55265 41.56020 41.57371 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 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.307498 -0.260462 -0.480958 -0.287329 -0.340219 -0.365346 -0.050272 -0.102340 -0.344191 -0.355791 0.242423 0.251194 -0.329279 -0.373936 -0.401070 -0.378914 -0.353054 0.351391 -0.228355 -0.225252 -0.682739 0.245935 0.210351 0.211464 0.275241 0.259623 0.231897 0.386369 0.215974 0.199713 0.244288 0.215255 0.257176 0.249304 0.194146 0.195725 0.330224 0.226952 0.227663 0.214667 0.219127 0.210900 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N C C C C C C C C C C C C C C C -0.307498 -0.260462 -0.094589 -0.287329 -0.340219 -0.035123 0.195664 0.108011 0.142514 0.135729 0.242423 0.251194 0.086408 -0.129649 0.071361 -0.129610 0.036818 0.351391 -0.001403 0.002412 -0.038045 0.00000 1.95454305e+00 1.15577584e+00 4.15199880e-01 2.65843759e+02 -1.24448705e+01 1.82456610e+02 7.14850421e+00 6.18003756e+00 1.15909534e+02 -6.8522 -3.6743 -0.0008 -0.0003 0.0006 3.3832 9.7419 26.4410 32.9417 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 8.7838 25.6792 32.8579 41.9274 59.9087 70.9117 82.4168 83.8356 116.2972 140.4375 147.5046 198.8804 211.6156 223.0127 225.9983 246.9369 283.0436 288.0670 292.0593 327.3521 354.6201 404.0209 416.1317 449.4873 455.6554 483.3520 506.4695 510.5739 546.3921 557.0798 581.0554 598.1360 634.1235 670.6883 695.3543 711.2324 721.6036 733.3358 741.3521 753.3691 798.9196 819.9226 846.0392 846.4343 861.3624 876.9786 889.6256 927.9419 930.4823 961.2804 964.6012 975.6672 1001.5845 1022.6192 1042.5401 1049.6244 1061.0276 1068.5785 1084.6733 1088.0451 1115.7245 1124.4512 1131.3216 1138.3048 1160.6466 1165.1547 1203.6574 1207.2325 1226.3298 1231.6066 1241.9426 1250.9867 1267.7740 1269.6773 1290.3352 1303.0543 1311.9803 1320.4896 1322.6673 1352.9382 1357.4866 1362.1869 1368.0998 1389.4000 1392.1054 1438.6325 1441.2511 1446.3606 1457.7236 1459.1003 1460.1382 1474.2817 1474.4919 1478.0811 1486.7899 1502.5017 1591.0689 1611.9745 1651.3598 2946.8217 2961.6189 2976.1361 2980.1150 2989.2440 2992.9821 3005.2215 3006.9742 3016.1958 3045.6366 3073.0669 3077.0694 3082.2834 3121.0732 3136.0736 3139.4593 3149.1251 3161.4827 3174.1464 3244.4208 3570.0182 4.2274 4.6832 4.5923 5.0830 5.7343 5.4435 7.2780 1.6537 3.6698 4.0285 3.2425 4.5661 6.0532 3.2907 1.3478 2.1700 3.7286 4.6280 3.9658 4.8999 3.8525 2.7204 4.0975 3.1496 4.4375 3.9042 2.9194 4.4549 4.0202 4.0938 6.1452 1.1949 4.7532 3.3897 4.5811 4.3377 5.2284 1.1860 1.2645 1.2370 1.9825 5.7012 1.5795 1.6566 2.6618 3.2447 2.9791 2.0964 1.3808 5.8938 1.2918 1.5886 3.4377 2.1590 2.4758 3.2661 3.0450 2.6912 2.4802 3.9097 2.4657 1.9837 3.2766 1.8948 1.0831 2.3815 1.1714 1.8997 1.5972 1.4111 1.5881 1.3920 1.3299 1.4393 1.1097 1.1985 1.2349 1.2373 1.2108 1.4520 1.3787 1.3090 1.3464 5.8626 1.2121 1.5687 1.2304 1.7865 1.0835 1.1558 1.1463 1.5934 1.4279 1.0435 1.0809 1.8599 7.5296 7.0916 7.2149 1.0828 1.0590 1.0373 1.0592 1.0746 1.0673 1.0771 1.0984 1.0645 1.1013 1.1006 1.0995 1.0990 1.1019 1.0850 1.0973 1.0897 1.0947 1.1007 1.0677 1.0771 0.0002 0.0018 0.0029 0.0053 0.0121 0.0161 0.0291 0.0068 0.0292 0.0468 0.0416 0.1064 0.1597 0.0964 0.0406 0.0780 0.1760 0.2263 0.1993 0.3094 0.2854 0.2616 0.4181 0.3749 0.5428 0.5374 0.4412 0.6842 0.7071 0.7485 1.2224 0.2519 1.1261 0.8984 1.3051 1.2928 1.6041 0.3758 0.4095 0.4136 0.7456 2.2582 0.6661 0.6993 1.1636 1.4703 1.3892 1.0636 0.7044 3.2088 0.7082 0.8910 2.0318 1.3303 1.5855 2.1201 2.0197 1.8106 1.7192 2.7270 1.8084 1.4778 2.4709 1.4466 0.8597 1.9049 0.9999 1.6312 1.4152 1.2611 1.4432 1.2835 1.2594 1.3671 1.0885 1.1990 1.2524 1.2711 1.2481 1.5659 1.4969 1.4311 1.4847 6.6680 1.3840 1.9128 1.5058 2.2019 1.3565 1.4498 1.4399 2.0404 1.8291 1.3431 1.4078 2.4738 11.2306 10.8570 11.5922 5.5398 5.4729 5.4134 5.5426 5.6577 5.6329 5.7315 5.8518 5.7058 6.0191 6.1240 6.1338 6.1516 6.3243 6.2874 6.3723 6.3671 6.4466 6.5337 6.6217 8.0882 0.3529 0.4159 0.2232 2.0108 0.5672 0.0923 3.1723 0.1937 1.8769 1.2308 7.2099 10.3265 3.5556 2.7660 1.0951 6.3587 4.0253 4.4368 2.4695 1.9676 44.4483 13.7761 3.2668 4.5257 2.2903 1.1944 0.3852 2.0139 1.2900 7.8307 0.1305 122.0160 3.7402 8.5407 10.0940 0.3957 20.4722 101.0832 58.8864 117.2291 4.3803 32.2193 1.7301 0.9851 13.2322 20.1991 41.3808 27.9825 6.8038 37.5897 0.1073 23.7442 61.5091 1.7818 50.2033 17.1795 94.2207 22.0998 5.3015 35.9104 23.9478 19.2650 48.5099 11.1610 6.7113 19.0956 3.4863 284.4042 89.1895 20.8697 118.0907 79.5499 62.7537 3.0410 0.9315 42.6508 31.5463 44.9257 31.2969 0.9847 26.6490 3.7804 5.0441 31.5536 8.8217 30.8865 31.8172 108.5860 10.9005 29.7416 3.2504 148.8870 57.3097 10.2184 17.6308 319.4862 25.6292 4.5587 318.7175 27.7763 27.5592 25.4358 53.0283 21.2948 35.5995 41.4224 4.3811 42.5679 48.7793 79.4040 42.8333 11.8734 3.6771 0.9929 4.2630 13.2759 16.2133 17.2032 660.2648 39.7943 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.05 0.03 0.00 -0.12 0.04 0.05 -0.04 0.00 0.04 0.13 0.03 0.07 0.05 0.00 0.03 0.15 0.03 0.03 -0.01 0.02 0.02 0.02 0.02 -0.01 -0.09 0.02 0.06 0.09 0.00 -0.01 0.02 0.02 -0.01 -0.06 -0.06 -0.06 0.01 -0.02 -0.02 0.07 0.00 0.03 0.12 0.02 -0.02 -0.09 -0.05 -0.06 -0.14 0.01 0.05 0.10 -0.02 -0.03 0.04 0.00 -0.03 -0.04 -0.11 -0.14 -0.24 0.05 0.09 -0.01 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