Gaussian 09 GINC-KIMIK2034 CBGUSER 000178082 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 359.1562031999998 0 1 AuxInfo=1/0/N:23,25,21,19,17,22,15,26,20,14,13,24,16,18,1,12,11,5,9,10,7,4,8,6,2,3/CRV:4.3,6.3,8.3,9.3,12.3,14.3,20.1,21.1,23.1,24.1/rA:43FOOOOO1O1O1OO1NNCCCCCC3C3C3CC3CC3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s2s13;s2s11s14;s5s15;s6s11s12;s11;s3s7;s20;s1s19;s21;s8s12s22;s23;s9s10s25;s13;s14;s15;s16;s17;s17;s4;s19;s21;s21;s5;s12;s23;s23;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13735.inp" -scrdir="/scratch/" chk=000178082.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000178082 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 19 16 16 16 16 16 16 16 16 16 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 5 5 6 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 19 19 20 21 21 21 22 23 23 23 25 25 25 22 15 16 13 20 14 33 17 37 18 20 24 26 43 26 16 18 19 18 24 38 14 15 27 16 28 17 29 30 31 32 22 34 21 23 35 36 24 25 39 40 26 41 42 1.3454 1.4445 1.4368 1.4274 1.3677 1.4128 0.9724 1.4168 0.9723 1.233 1.2235 1.2262 1.3588 0.981 1.2231 1.4352 1.417 1.3903 1.4038 1.3884 1.0162 1.5141 1.5226 1.0954 1.519 1.0967 1.5229 1.0922 1.0967 1.0949 1.0925 1.3313 1.0783 1.5127 1.5282 1.0958 1.096 1.4708 1.5302 1.0978 1.0977 1.5117 1.0954 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 15 13 14 17 26 16 16 18 18 18 24 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 13 13 17 2 2 2 11 11 14 5 5 5 15 15 31 6 6 11 11 11 22 3 3 7 20 20 20 23 23 35 1 1 19 21 21 21 25 25 39 8 8 12 23 23 23 26 26 41 9 9 10 2 3 4 5 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 16 20 33 37 43 18 19 19 24 38 38 14 15 27 15 27 27 13 16 28 16 28 28 13 17 29 17 29 29 11 14 30 14 30 30 15 31 32 31 32 32 11 12 12 22 34 34 7 21 21 23 35 36 35 36 36 19 24 24 25 39 40 39 40 40 12 22 22 26 41 42 41 42 42 10 25 25 109.1433 115.6512 107.4613 107.1586 111.8634 121.2815 118.5707 120.1478 126.9014 116.4514 116.6472 110.292 107.9407 108.812 102.0925 112.5451 114.929 112.3102 112.6306 108.3878 101.9761 109.7212 111.7383 105.921 108.1461 104.4353 113.2778 115.7997 108.6029 108.9583 106.5454 108.182 112.455 109.309 111.2483 108.6614 108.1078 108.6643 110.0431 112.9561 108.29 123.6849 121.0305 115.2846 123.057 118.7712 118.1715 125.7077 109.1392 125.1362 113.1404 107.8722 108.0235 109.5921 109.2819 108.835 122.4703 116.5741 120.9556 112.474 109.4695 109.4763 109.6619 109.5506 106.0014 124.8067 121.5396 113.6537 111.8455 109.7668 109.7077 108.1871 108.1648 109.1092 123.0923 111.4089 125.4988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 16 16 16 15 15 15 20 20 20 13 13 33 33 33 37 37 37 43 43 18 18 18 19 19 19 16 16 19 19 16 16 18 18 24 24 38 38 18 18 38 38 3 3 3 15 15 15 27 27 27 3 3 3 14 14 14 27 27 27 4 4 4 13 13 13 28 28 28 2 2 2 13 13 13 29 29 29 11 11 34 34 3 3 3 7 7 7 20 20 20 35 35 35 36 36 36 1 1 19 19 21 21 21 39 39 39 40 40 40 23 23 41 41 42 42 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 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 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 15 15 15 16 16 16 13 13 13 20 20 14 14 14 17 17 17 26 26 16 16 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 24 24 24 24 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 13 17 29 11 14 30 14 15 27 7 21 13 16 28 15 31 32 10 25 2 14 30 2 14 30 6 12 6 12 22 34 22 34 6 11 6 11 8 22 8 22 4 16 28 4 16 28 4 16 28 2 17 29 2 17 29 2 17 29 2 11 30 2 11 30 2 11 30 5 31 32 5 31 32 5 31 32 1 24 1 24 23 35 36 23 35 36 25 39 40 25 39 40 25 39 40 8 12 8 12 26 41 42 26 41 42 26 41 42 9 10 9 10 9 10 -12.7607 108.9716 -135.4967 -132.9439 -11.386 108.3169 -174.9691 -64.2072 61.1264 0.0025 178.5641 174.5767 60.116 -64.0389 179.1054 59.6968 -57.6235 0.0431 179.9405 -147.7768 94.3327 -29.7454 32.2431 -85.6474 150.2745 -0.0494 179.9884 179.9303 -0.0318 179.9996 -0.1928 0.0193 179.8269 -179.9382 0.025 0.0366 179.9998 179.957 -0.0039 -0.0178 -179.9788 -43.4255 77.3862 -164.0434 -157.9502 -37.1384 81.4319 78.293 -160.8952 -42.3249 -84.7298 156.8926 30.4732 31.5126 -86.865 146.7156 153.6519 35.2742 -91.1452 151.3165 -89.376 33.621 30.728 150.0355 -86.9676 -86.3973 32.9102 155.9072 62.4514 -179.3575 -58.2049 179.5321 -62.2768 58.8758 -50.3234 67.8677 -170.9796 -179.9785 0.0036 0.2128 -179.805 -176.2171 62.3863 -55.1064 2.3546 -119.0419 123.4654 -179.4164 58.4124 -57.3824 -58.994 178.8348 63.04 60.1868 -61.9844 -177.7792 0.0095 179.9719 -179.9736 -0.0113 179.6701 -60.2378 59.6457 -58.2677 61.8245 -178.2921 57.6782 177.7703 -62.3463 -179.2012 0.6932 59.7863 -120.3193 -58.2772 121.6172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 258 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 13917 LenP2D= 43111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.34D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00212 0.00303 0.00356 0.00393 0.00461 0.00564 0.00763 0.00860 0.01274 0.01438 0.01523 0.01592 0.01745 0.02034 0.02078 0.02229 0.02348 0.02528 0.02773 0.03336 0.03559 0.03692 0.03706 0.03936 0.04003 0.04345 0.04502 0.04560 0.04613 0.04858 0.05168 0.05292 0.05344 0.05591 0.05702 0.06079 0.06160 0.06250 0.06578 0.06809 0.07397 0.07781 0.08090 0.08781 0.09282 0.09536 0.10622 0.11439 0.12045 0.13114 0.13288 0.13592 0.13868 0.15302 0.15799 0.15930 0.16065 0.16415 0.17914 0.17987 0.20132 0.20523 0.21118 0.21934 0.21966 0.22221 0.22403 0.23348 0.23549 0.24164 0.24893 0.24976 0.25020 0.25127 0.25564 0.25731 0.27064 0.28567 0.28984 0.29838 0.29961 0.30734 0.30992 0.31616 0.32237 0.32620 0.33877 0.33979 0.34002 0.34050 0.34080 0.34108 0.34166 0.34285 0.34372 0.34430 0.34577 0.34716 0.34818 0.36000 0.36396 0.39464 0.39733 0.41067 0.42455 0.42787 0.43973 0.44927 0.45476 0.47095 0.48581 0.50714 0.51310 0.52821 0.54538 0.54952 0.57285 0.61490 0.86818 0.89369 0.93335 0.94726 RFO step: Lambda=-7.11031048D-08. 1 2 3 0.00123161 0.00000151 0.00000000 0.00000127 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.63437 2.82854 2.72425 2.78350 2.67460 2.71844 1.89204 2.76988 1.87028 2.40479 2.35583 2.37543 2.65504 1.88203 2.36128 2.85962 2.65410 2.63614 2.63909 2.71522 1.93851 2.93607 2.90383 2.08756 2.96249 2.10243 2.90482 2.08002 2.08789 2.09858 2.10099 2.58895 2.07112 2.86225 2.91295 2.09703 2.08871 2.77117 2.91004 2.08756 2.08655 2.86656 2.09639 2.09056 1.90372 2.02314 1.84246 1.91723 1.90467 2.02177 2.12248 2.13754 2.23897 2.02285 2.02130 1.91469 1.88182 1.90422 1.80397 1.95471 2.00070 1.94437 1.97885 1.94445 1.79976 1.89132 1.89805 1.82248 1.94509 1.83543 1.96718 1.96368 1.92352 1.90228 1.88528 1.91262 1.95505 1.88058 1.92779 1.86361 1.94831 1.93325 1.88694 1.93875 1.89286 2.13567 2.14671 2.00079 2.10253 2.02838 2.15219 2.14436 1.91573 2.22309 1.96970 1.85240 1.89907 1.93036 1.95521 1.85049 2.09294 2.04352 2.14672 1.93772 1.92486 1.91244 1.91387 1.92315 1.84987 2.11378 2.22983 1.93956 1.96807 1.93717 1.94912 1.86925 1.88904 1.84517 2.12758 1.93447 2.22104 -0.46802 1.66055 -2.53862 -1.99525 0.13280 2.23389 1.69755 -2.63268 -0.44973 0.20472 -2.93856 3.05251 1.03162 -1.11634 2.95660 0.89778 -1.21347 0.00945 -3.11851 -3.07997 1.11798 -1.00579 0.00625 -2.07898 2.08043 -0.07904 3.06785 3.11845 -0.01785 -3.08077 0.07426 0.00175 -3.12640 -3.11826 0.01800 0.01039 -3.13654 3.13508 -0.00169 0.00642 -3.13035 -0.64327 1.48495 -2.78833 -2.64658 -0.51836 1.49154 1.47390 -2.68107 -0.67117 -1.41912 2.75008 0.56200 0.60765 -1.50633 2.58877 2.73988 0.62590 -1.56218 2.35375 -1.83426 0.26219 0.24893 2.34411 -1.84263 -1.75613 0.33905 2.43549 0.91264 3.01130 -1.19698 2.95519 -1.22933 0.84557 -1.11827 0.98039 3.05529 -3.12794 0.01693 -0.00077 -3.13909 -2.76109 1.40510 -0.57953 0.37872 -1.73827 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-0.00018 -0.00021 -0.00026 -0.00021 -0.00014 -0.00018 -0.00014 -0.00009 0.00009 -0.00008 0.00010 -0.00114 -0.00090 -0.00097 -0.00110 -0.00085 -0.00092 -0.00115 -0.00090 -0.00097 -0.00211 -0.00222 -0.00232 -0.00242 -0.00227 -0.00238 2.63445 2.82852 2.72423 2.78361 2.67413 2.71841 1.89206 2.76994 1.87027 2.40476 2.35593 2.37545 2.65518 1.88204 2.36125 2.85962 2.65408 2.63611 2.63914 2.71518 1.93852 2.93604 2.90380 2.08753 2.96253 2.10245 2.90486 2.08002 2.08787 2.09856 2.10098 2.58896 2.07113 2.86232 2.91287 2.09706 2.08873 2.77116 2.91006 2.08759 2.08653 2.86652 2.09635 2.09060 1.90372 2.02304 1.84242 1.91726 1.90462 2.02178 2.12248 2.13757 2.23900 2.02281 2.02131 1.91459 1.88180 1.90419 1.80399 1.95474 2.00079 1.94438 1.97879 1.94451 1.79972 1.89133 1.89807 1.82248 1.94515 1.83546 1.96724 1.96373 1.92334 1.90228 1.88529 1.91261 1.95504 1.88055 1.92784 1.86357 1.94831 1.93317 1.88693 1.93888 1.89287 2.13570 2.14673 2.00075 2.10252 2.02846 2.15212 2.14439 1.91596 2.22283 1.96969 1.85236 1.89903 1.93040 1.95524 1.85052 2.09289 2.04355 2.14674 1.93775 1.92487 1.91244 1.91388 1.92313 1.84983 2.11377 2.22986 1.93954 1.96811 1.93724 1.94903 1.86938 1.88893 1.84512 2.12754 1.93442 2.22113 -0.46798 1.66070 -2.53864 -1.99530 0.13274 2.23388 1.69668 -2.63358 -0.45054 0.20502 -2.93838 3.05242 1.03161 -1.11637 2.95540 0.89663 -1.21458 0.00931 -3.11875 -3.08008 1.11787 -1.00593 0.00670 -2.07853 2.08085 -0.07891 3.06802 3.11801 -0.01825 -3.08104 0.07379 0.00208 -3.12627 -3.11786 0.01836 0.01059 -3.13638 3.13504 -0.00190 0.00658 -3.13036 -0.64326 1.48486 -2.78841 -2.64651 -0.51839 1.49152 1.47383 -2.68124 -0.67133 -1.41900 2.75011 0.56218 0.60766 -1.50642 2.58883 2.73999 0.62592 -1.56202 2.35375 -1.83425 0.26218 0.24898 2.34416 -1.84259 -1.75608 0.33910 2.43553 0.91301 3.01165 -1.19655 2.95565 -1.22890 0.84608 -1.11785 0.98079 3.05577 -3.12810 0.01677 -0.00072 -3.13903 -2.76119 1.40499 -0.57963 0.37850 -1.73851 2.56005 -3.02082 1.13731 -0.89254 -0.94870 -3.07375 1.17959 1.11170 -1.01334 -3.04320 -0.00810 3.12845 3.13030 -0.01633 -3.04764 -0.95007 1.10406 -0.91619 1.18139 -3.04767 1.11351 -3.07211 -1.01798 -2.95216 0.20387 1.19488 -1.93228 -0.78718 2.36885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000013 0.009495 0.001232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.455905e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 5 5 6 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 19 19 20 21 21 21 22 23 23 23 25 25 25 22 15 16 13 20 14 33 17 37 18 20 24 26 43 26 16 18 19 18 24 38 14 15 27 16 28 17 29 30 31 32 22 34 21 23 35 36 24 25 39 40 26 41 42 1.3941 1.4968 1.4416 1.473 1.4153 1.4385 1.0012 1.4658 0.9897 1.2726 1.2467 1.257 1.405 0.9959 1.2495 1.5132 1.4045 1.395 1.3965 1.4368 1.0258 1.5537 1.5366 1.1047 1.5677 1.1126 1.5372 1.1007 1.1049 1.1105 1.1118 1.37 1.096 1.5146 1.5415 1.1097 1.1053 1.4664 1.5399 1.1047 1.1042 1.5169 1.1094 1.1063 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 15 13 14 17 26 16 16 18 18 18 24 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 13 13 17 2 2 2 11 11 14 5 5 5 15 15 31 6 6 11 11 11 22 3 3 7 20 20 20 23 23 35 1 1 19 21 21 21 25 25 39 8 8 12 23 23 23 26 26 41 9 9 10 2 3 4 5 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 16 20 33 37 43 18 19 19 24 38 38 14 15 27 15 27 27 13 16 28 16 28 28 13 17 29 17 29 29 11 14 30 14 30 30 15 31 32 31 32 32 11 12 12 22 34 34 7 21 21 23 35 36 35 36 36 19 24 24 25 39 40 39 40 40 12 22 22 26 41 42 41 42 42 10 25 25 109.0752 115.9175 105.5653 109.8491 109.1296 115.8388 121.6093 122.4721 128.2836 115.9009 115.8117 109.7037 107.8202 109.1035 103.3598 111.9968 114.6317 111.4045 113.38 111.4087 103.1185 108.3645 108.7501 104.4202 111.4456 105.1626 112.7109 112.5108 110.2094 108.9927 108.0189 109.5853 112.0161 107.7493 110.4544 106.7772 111.6298 110.7673 108.1139 111.0821 108.4527 122.3651 122.9976 114.6365 120.466 116.2177 123.3115 122.8629 109.7632 127.3738 112.8558 106.1345 108.8086 110.6014 112.0255 106.0255 119.9164 117.0853 122.998 111.0233 110.2863 109.5749 109.6566 110.1883 105.99 121.1106 127.7599 111.1288 112.7621 110.9917 111.6763 107.1001 108.2341 105.7203 121.9013 110.8372 127.2562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 16 16 16 15 15 15 20 20 20 13 13 33 33 33 37 37 37 43 43 18 18 18 19 19 19 16 16 19 19 16 16 18 18 24 24 38 38 18 18 38 38 3 3 3 15 15 15 27 27 27 3 3 3 14 14 14 27 27 27 4 4 4 13 13 13 28 28 28 2 2 2 13 13 13 29 29 29 11 11 34 34 3 3 3 7 7 7 20 20 20 35 35 35 36 36 36 1 1 19 19 21 21 21 39 39 39 40 40 40 23 23 41 41 42 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 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 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 15 15 15 16 16 16 13 13 13 20 20 14 14 14 17 17 17 26 26 16 16 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 24 24 24 24 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 13 17 29 11 14 30 14 15 27 7 21 13 16 28 15 31 32 10 25 2 14 30 2 14 30 6 12 6 12 22 34 22 34 6 11 6 11 8 22 8 22 4 16 28 4 16 28 4 16 28 2 17 29 2 17 29 2 17 29 2 11 30 2 11 30 2 11 30 5 31 32 5 31 32 5 31 32 1 24 1 24 23 35 36 23 35 36 25 39 40 25 39 40 25 39 40 8 12 8 12 26 41 42 26 41 42 26 41 42 9 10 9 10 9 -26.8156 95.1425 -145.4521 -114.3191 7.6089 127.9925 97.2622 -150.8417 -25.7674 11.7298 -168.3669 174.8958 59.1072 -63.9618 169.4004 51.4392 -69.5266 0.5415 -178.6776 -176.4696 64.0555 -57.6275 0.358 -119.117 119.2001 -4.5285 175.775 178.674 -1.0225 -176.5151 4.2549 0.1002 -179.1298 -178.6631 1.0312 0.5954 -179.7103 179.627 -0.0968 0.3679 -179.3559 -36.8564 85.0814 -159.7598 -151.6378 -29.7 85.4588 84.4484 -153.6138 -38.455 -81.3098 157.5683 32.2001 34.8158 -86.3061 148.3257 156.9836 35.8617 -89.5065 134.8599 -105.0951 15.0223 14.2626 134.3076 -105.575 -100.6189 19.4261 139.5435 52.2903 172.5348 -68.5822 169.3199 -70.4356 48.4475 -64.0724 56.1721 175.0551 -179.2178 0.9702 -0.0443 -179.8564 -158.199 80.5064 -33.2048 21.6988 -99.5958 146.693 -173.0703 65.1762 -51.1283 -54.3444 -176.0979 67.5976 63.7037 -58.0498 -174.3542 -0.4589 179.242 179.3581 -0.941 -174.5513 -54.3832 63.3135 -52.4307 67.7373 -174.5659 63.865 -175.967 -58.2702 -169.025 11.8079 68.5945 -110.5725 -44.9718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.1562031999998 AuxInfo=1/0/N:23,25,21,19,17,22,15,26,20,14,13,24,16,18,1,12,11,5,9,10,7,4,8,6,2,3/CRV:4.3,6.3,8.3,9.3,12.3,14.3,20.1,21.1,23.1,24.1/rA:43FOOOOO1O1O1OO1NNCCCCCC3C3C3CC3CC3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s2s13;s2s11s14;s5s15;s6s11s12;s11;s3s7;s20;s1s19;s21;s8s12s22;s23;s9s10s25;s13;s14;s15;s16;s17;s17;s4;s19;s21;s21;s5;s12;s23;s23;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.781891 0.000000 7.407534 2.998329 0.000000 6.390426 3.585918 2.727346 0.000000 4.904219 2.804910 4.746329 5.697573 0.000000 5.407866 4.135105 5.074257 3.356391 6.685408 0.000000 8.440690 4.041540 2.306690 4.846429 4.451512 7.205404 0.000000 2.718663 6.087145 8.386183 6.730543 7.176465 4.615186 9.950983 0.000000 14.160984 9.380546 7.262441 9.597650 10.458465 11.220339 6.525661 15.087507 0.000000 13.148655 8.442798 6.504547 9.112031 8.971937 11.023856 5.125201 14.442513 2.270901 0.000000 3.633029 2.337598 4.334779 3.199793 4.470866 2.338015 6.015802 4.073767 11.098591 10.436762 0.000000 3.611222 4.658237 6.527334 4.783322 6.538299 2.296882 8.368337 2.318305 13.084018 12.629971 2.382850 0.000000 6.283715 2.368869 1.427433 2.431602 3.762774 4.875677 2.715593 7.503193 8.554475 7.575764 3.609417 5.884881 0.000000 5.410122 2.369548 2.414338 1.412850 4.295799 3.585103 4.206901 6.243479 9.650272 8.886920 2.456133 4.531065 1.514070 0.000000 5.603632 1.444495 2.386391 3.625802 2.388970 5.196984 2.851159 7.183064 8.834517 7.663668 3.446424 5.823655 1.522607 2.361489 0.000000 4.773824 1.436831 2.921284 2.440276 4.025006 2.853178 4.657219 5.507601 9.719992 9.032999 1.435250 3.722583 2.356712 1.518961 2.347826 0.000000 5.064095 2.403320 3.724335 4.510440 1.416778 6.055857 3.699536 7.089263 10.030766 8.634931 3.959113 6.172814 2.543658 3.143843 1.522882 3.305422 0.000000 4.175349 3.613253 5.189718 3.563589 5.877752 1.233010 7.123250 3.623018 11.710582 11.288481 1.417013 1.403840 4.682967 3.356066 4.751691 2.485942 5.359536 0.000000 2.346402 2.668347 5.158414 4.234572 3.872829 3.577766 6.458148 3.550306 11.967216 11.092175 1.390347 2.715720 4.165722 3.222683 3.647535 2.429335 3.625922 2.433091 0.000000 8.357058 3.765253 1.367700 4.063724 4.939595 6.357565 1.223481 9.556272 6.224742 5.232423 5.507799 7.773151 2.366102 3.674220 2.873484 4.082015 4.085803 6.449057 6.194074 0.000000 9.526911 4.817745 2.348488 4.812829 6.278550 6.827049 2.432147 10.482785 4.914634 4.342021 6.414342 8.530576 3.678679 4.745344 4.209887 4.989325 5.531459 7.149621 7.279634 1.512670 0.000000 1.345397 3.964996 6.465714 5.275410 4.834946 4.063104 7.775880 2.356567 13.258182 12.404991 2.392634 2.393613 5.457867 4.416437 4.950892 3.674652 4.752443 2.830322 1.331292 7.523647 8.592963 0.000000 10.673830 5.924559 3.718866 6.296962 6.936393 8.286615 2.846715 11.806593 3.721855 2.823514 7.752264 9.926442 4.898843 6.124027 5.193801 6.327996 6.361981 8.563917 8.507569 2.537823 1.528219 9.829984 0.000000 2.396620 4.909731 7.164727 5.587223 6.220099 3.598565 8.757940 1.226160 13.880333 13.234286 2.847845 1.388380 6.310788 5.058043 6.019226 4.282146 6.040688 2.497790 2.439246 8.337196 9.257351 1.470794 10.585546 0.000000 11.895396 7.119548 4.890515 7.257721 8.356517 9.012754 4.364767 12.825747 2.373001 2.434892 8.797678 10.832243 6.198397 7.278484 6.557940 7.399731 7.810644 9.450011 9.673107 3.898573 2.542611 10.974624 1.530218 11.608914 0.000000 13.061945 8.289336 6.198106 8.674827 9.198395 10.459052 5.239391 14.140210 1.358764 1.223105 10.120428 12.211560 7.416663 8.604938 7.641286 8.719021 8.772462 10.844066 10.907946 5.057350 3.884834 12.215447 2.519615 12.926749 1.511731 0.000000 6.785584 3.325098 2.060549 2.880667 4.068490 5.731272 2.697580 8.134365 8.776644 7.664633 4.446987 6.641057 1.095394 2.182676 2.219055 3.336380 2.713461 5.513500 4.848976 2.643936 4.027743 6.077297 5.105525 6.984022 6.464413 7.597817 0.000000 4.848404 2.864894 3.343179 2.043658 4.192804 4.001262 4.815162 5.845534 10.604250 9.717629 2.577959 4.441092 2.148461 1.096728 2.770957 2.178081 2.997554 3.522341 2.945548 4.491165 5.690613 3.997898 7.006613 4.735917 8.233052 9.514359 2.419502 0.000000 6.394380 2.016466 2.539988 4.435199 2.550104 5.908964 2.318402 8.023347 8.063791 6.796125 4.289695 6.651619 2.226856 3.309497 1.092228 3.129926 2.138543 5.549375 4.507383 2.521842 3.751368 5.792014 4.498389 6.865624 5.876557 6.846373 2.835976 3.838599 0.000000 5.608409 2.061712 2.856896 2.564638 4.848988 2.521122 4.805499 5.992217 9.144965 8.688277 2.074529 3.966661 2.837936 2.171973 2.986031 1.096709 4.200041 2.603985 3.289780 4.006808 4.595101 4.424235 5.978079 4.782470 6.873117 8.247523 3.885467 3.062406 3.505577 0.000000 5.975869 3.358457 3.928416 4.951025 2.042175 6.936976 3.396871 8.056148 9.881465 8.335489 4.937891 7.151396 2.815159 3.709383 2.158950 4.178841 1.094950 6.308985 4.646840 4.039414 5.537270 5.738572 6.213232 7.026406 7.719199 8.578777 2.576499 3.522380 2.524767 5.017522 0.000000 4.298938 2.682468 4.190164 4.278798 2.047327 5.698702 4.564863 6.315873 10.912562 9.600644 3.535010 5.553106 2.831930 2.931626 2.193306 3.209962 1.092516 4.889192 3.019704 4.807738 6.247369 4.027603 7.216212 5.317815 8.637384 9.678517 2.940541 2.432452 3.068990 4.248853 1.772946 0.000000 6.066193 3.944693 3.616837 0.972362 6.149305 2.681288 5.766190 6.061938 10.388124 9.991838 2.926246 4.071486 3.256516 1.940639 4.258381 2.601936 5.044077 2.948084 4.020674 4.974976 5.664003 4.883801 7.169292 4.971354 8.067555 9.511642 3.742706 2.302863 5.126787 2.700334 5.595956 4.655974 0.000000 2.569313 2.328320 4.935540 4.480610 2.840605 4.459014 5.879028 4.423049 11.670373 10.613405 2.130510 3.794044 3.820481 3.234447 3.035821 2.614836 2.708321 3.403095 1.078327 5.806027 7.017065 2.071384 8.129594 3.411224 9.392914 10.540853 4.409754 2.897733 3.860997 3.600700 3.736488 2.143566 4.484567 0.000000 9.974168 5.414878 2.604984 4.632109 7.018567 6.877719 3.101639 10.761204 5.051889 4.775885 6.720497 8.721539 3.957246 4.867515 4.814191 5.324949 6.111729 7.324759 7.685102 2.122805 1.095782 8.976448 2.158529 9.540175 2.777523 4.178024 4.175516 5.800751 4.550619 4.892094 6.077531 6.704791 5.476558 7.510916 0.000000 9.265232 4.544484 2.550689 4.806357 6.332082 6.284843 3.125741 10.056163 5.065635 4.773122 6.047379 8.052201 3.903410 4.744488 4.264029 4.676765 5.710438 6.674497 6.993674 2.124951 1.096034 8.271984 2.154752 8.841679 2.782301 4.182584 4.505652 5.775807 3.795769 4.093757 5.914339 6.399214 5.543732 6.832380 1.782557 0.000000 4.879121 3.677972 5.558857 6.340938 0.972253 7.361020 5.147073 7.355981 11.263324 9.678995 5.073371 6.986761 4.469343 4.939294 3.228794 4.789094 1.940435 6.466499 4.272520 5.737679 7.124973 5.054525 7.735780 6.502083 9.188224 9.977420 4.606657 4.647624 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2.652586 3.684524 2.467147 5.177464 0.000000 4.727702 2.851934 4.164873 4.288194 2.130769 4.849721 5.104252 6.132727 11.379725 10.303501 3.237532 4.970058 2.745432 2.897233 2.197376 3.132170 1.111797 4.243423 3.179396 5.128168 6.491039 4.130798 7.647411 5.053807 8.995059 10.186368 2.801692 2.420636 3.106158 4.228959 1.803041 0.000000 6.816723 3.961799 3.647223 1.001224 6.125069 1.945261 4.353073 6.487043 9.119393 8.821990 3.220127 4.167733 3.312728 1.960819 4.319042 2.646008 5.125685 2.879695 4.593172 4.066295 4.793303 5.475699 6.034913 5.401121 6.937210 8.284335 3.829548 2.364765 5.163544 2.553920 5.769305 4.679254 0.000000 2.683161 2.262195 5.156914 5.065889 2.432709 4.465876 6.934527 4.609713 12.352601 11.724645 2.120858 3.831009 4.179341 3.802506 3.123149 2.691004 2.941426 3.410927 1.095989 6.480263 7.465470 2.174250 8.894841 3.504347 9.963540 11.345941 4.888558 3.773565 3.781454 3.447807 4.028937 2.865785 5.108828 0.000000 9.939264 5.354780 2.781982 3.540072 7.575744 6.014871 3.020767 10.361903 5.030320 4.927685 6.418092 8.120268 4.044388 4.353646 5.169586 5.013230 6.532161 6.730452 7.549675 2.111807 1.109699 8.792436 2.193473 9.163120 2.752560 4.205542 4.425285 5.303417 5.198878 4.621553 6.722058 6.766414 4.246900 7.508440 0.000000 9.873126 5.003799 2.461139 4.435798 6.952013 6.864301 3.273183 10.772382 5.172581 4.806804 6.664575 8.692080 3.930263 4.739177 4.660926 5.155624 6.076674 7.308558 7.558596 2.143671 1.105300 8.894510 2.208101 9.527550 2.846623 4.222832 4.364864 5.737832 4.323027 4.881598 6.162888 6.591312 5.265211 7.264533 1.769275 0.000000 4.517207 3.755898 5.676463 6.468587 0.989709 6.797802 6.936851 6.865066 12.807053 11.677780 4.668805 6.370336 4.557431 5.034548 3.281505 4.700706 2.028078 5.916192 3.898316 6.796608 8.009276 4.620954 9.156128 5.941069 10.444402 11.605638 4.725817 4.797646 3.545805 5.679035 2.371375 2.468362 6.868494 3.038566 8.441570 7.818946 0.000000 4.512502 5.671461 7.354931 5.250651 6.911389 2.541810 8.438274 2.537589 13.473010 13.238341 3.277624 1.025814 6.478178 5.018393 6.575873 4.529347 6.627901 2.062569 3.763012 8.204239 9.047230 3.326886 10.400174 2.097693 11.286912 12.684854 7.017624 4.632211 7.569962 4.671276 7.580446 5.829118 4.441963 4.856365 8.542143 9.281258 7.344347 0.000000 11.669797 6.897078 3.972395 5.810691 8.282195 8.558527 3.099292 12.562234 4.091541 2.711349 8.499369 10.464232 5.144521 6.175022 6.097063 7.041881 7.198339 9.085581 9.388231 2.849811 2.185692 10.711332 1.104691 11.328824 2.176278 2.739798 5.016128 6.928603 5.751915 6.998641 6.909021 7.677313 6.731110 9.072707 3.107921 2.543758 8.984712 11.006348 0.000000 11.641563 7.085906 4.102327 5.087702 8.710478 7.835417 2.685716 12.135480 4.051223 2.995460 8.234831 9.924675 5.129206 5.794787 6.400518 6.871143 7.473928 8.560302 9.302373 2.730632 2.176181 10.546529 1.104155 10.947989 2.182686 2.836013 4.940530 6.468050 6.352089 6.776622 7.287289 7.709624 5.907372 9.188577 2.576078 3.108637 9.421003 10.325271 1.763947 0.000000 12.435332 7.593075 4.990419 6.522012 9.532990 8.967005 4.964461 13.166899 2.705797 3.100359 9.123191 10.992487 6.427457 7.137294 7.259753 7.638581 8.635007 9.602572 10.099750 4.215031 2.758453 11.412263 2.196819 11.943026 1.109360 2.126346 6.686659 8.100933 6.870919 7.220710 8.612719 9.130995 7.256714 9.852128 3.019384 2.614004 10.377473 11.468188 2.582587 3.108538 0.000000 12.527375 7.879810 5.187660 5.993906 9.996454 8.402396 4.752737 12.883466 2.541479 3.233403 8.998971 10.603529 6.501381 6.913544 7.608639 7.602769 8.946955 9.230548 10.139331 4.203475 2.838353 11.378390 2.203111 11.705285 1.106275 2.138937 6.693972 7.802940 7.468057 7.140507 8.983001 9.240392 6.613520 10.074121 2.597524 3.265577 10.839896 10.938996 3.106696 2.537173 1.766225 0.000000 15.780571 10.989443 8.158789 9.319435 12.784858 11.844092 7.303698 16.299679 0.995930 2.394705 12.343821 14.035369 9.467600 10.138066 10.498388 10.902445 11.739861 12.653596 13.412184 7.038198 5.791708 14.695623 4.502258 15.105062 3.274089 1.970523 9.454871 10.963505 10.163602 10.518503 11.548130 12.148446 10.002400 13.230819 5.945977 6.037468 13.555978 14.385415 4.672526 4.683530 3.588741 3.486084 0.000000 0.5062486 0.0654463 0.0604646 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= 264 264 264 264 264 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 94125 LenC2= 13734 LenP2D= 42450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.76D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 262 262 262 262 263 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1427.73483315359 -1427.23075163551 0.504081518086 -1428.15108071079 -0.920329075281 -1428.25162793495 -0.100547224160 -1428.33768290512 -0.086054970176 -1428.34769821349 -0.010015308372 -1428.35033737459 -0.002639161092 -1428.35047333510 -0.000135960513 -1428.35050365051 -0.000030315411 -1428.35050891641 -0.000005265902 -1428.35045538555 0.000053530867 -1428.35045745532 -0.000002069770 -1428.35045603710 0.000001418218 -1428.35045841364 -0.000002376538 -1428.35045850063 -0.000000086997 -1428.35045850413 -0.000000003492 -1428.35045850418 -0.000000000055 -1428.35045850422 -0.000000000038 -1428.35045850425 -0.000000000032 -1428.35045850 19 1.424184146141e+03 -8.182459731795e+03 2.914238070336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.93817998e-01 1.16918037e-01 1.20253474e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 9 8 8 8 8 8 8 8 8 8 7 7 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 -0.016050781 -0.029779758 -0.003011840 -0.011411639 0.008939557 -0.022831274 -0.001773692 0.027139361 0.001013126 0.016275947 0.011624027 0.014458869 -0.000861387 -0.002629261 -0.030931946 0.024645963 0.033647814 0.007411446 0.001044126 -0.041641891 0.009198016 -0.051252688 0.012644142 -0.006157072 0.010491263 0.028817158 -0.004785816 0.010701642 -0.042376951 -0.000865193 -0.035611415 0.003110228 -0.007814166 0.011145693 -0.000194332 0.001591788 -0.002675571 -0.019529637 0.009980082 0.006823670 0.002494546 0.005565994 -0.007350511 -0.029418333 -0.000325250 0.010598509 0.008395053 -0.011225525 0.012350605 -0.001723188 0.016265869 -0.009615828 -0.020595013 -0.005991611 0.018987346 -0.012943489 0.006474886 0.026685892 0.034956117 -0.011402222 0.005917421 -0.001901461 -0.001529509 -0.007886530 0.037224767 0.000472471 0.000539124 -0.007157229 0.001056818 0.019574923 -0.029374471 0.000694710 -0.004694319 -0.005913648 0.001859003 -0.024680665 0.015689183 0.006619833 0.000081654 -0.006301493 0.003204935 -0.006541686 -0.011580798 -0.001772520 0.006191885 -0.003481251 0.003940068 -0.000631216 0.009627527 0.003804570 0.008872930 0.000811153 0.011884699 -0.008047508 0.009567262 0.011440455 -0.011231675 0.015684784 0.000808974 0.010522601 -0.004186868 -0.003015151 -0.002463130 0.008063720 0.003310738 -0.004689164 0.007467768 -0.001857698 -0.006590654 -0.016112252 -0.002634434 -0.001063825 0.007935512 -0.000217262 0.000414006 -0.003945812 -0.002653505 0.001799330 -0.003660638 0.002374613 -0.000125640 0.008161623 -0.003754358 0.001671584 0.008505838 0.002035073 0.009913408 -0.006059365 -0.002690680 0.051252688 0.014316275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1428.40033012876 -1428.40036649850 -0.000036369746 -1428.40036652874 -0.000000030239 -1428.40036673952 -0.000000210774 -1428.40036685518 -0.000000115663 -1428.40036687519 -0.000000020008 -1428.40036687622 -0.000000001031 -1428.40036687631 -0.000000000089 -1428.40036687628 0.000000000023 -1428.40036688 9 1.422238375545e+03 -8.105777638797e+03 2.877470123830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281472 IEndB= 281472 NGot= 939524096 MDV= 939345995 LenX= 939345995 LenY= 939259118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.299362 -18.819287 -18.815730 -18.810592 -18.796695 -18.785029 -18.774828 -18.774287 -18.773805 -18.771488 -14.101433 -14.083051 -10.080025 -10.046136 -10.044931 -10.041600 -10.027556 -10.018853 -9.993711 -9.993134 -9.992619 -9.991498 -9.987057 -9.927475 -9.925242 -9.911097 -1.131018 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57.405783 57.403949 57.393165 57.401165 57.408552 57.392491 57.376403 57.392530 57.397697 57.373886 80.074451 80.075363 105.854576 105.851836 105.846816 105.844943 105.843898 105.844443 105.843262 105.844774 105.840127 135.434527 1.422238375545D+03 PT23069.400S 2017-09-14T06:45:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F O O O O O O O O O N N 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 -0.138053 -0.222229 -0.221745 -0.384230 -0.411131 -0.232835 -0.205158 -0.198455 -0.396309 -0.211684 -0.152818 -0.384181 -0.079294 -0.222027 -0.110077 -0.153879 -0.405539 0.204466 -0.174340 0.227751 -0.527271 0.148689 -0.365680 0.079032 -0.482047 0.160447 0.285672 0.253960 0.326348 0.320095 0.232142 0.185731 0.370418 0.316409 0.246339 0.243899 0.354975 0.370872 0.236617 0.238900 0.249020 0.247031 0.380170 0.00000 -18.78503 -18.77483 -18.77429 -18.77380 -18.77149 -14.10143 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1.00555 1.10709 0.12255 0.11015 0.34865 1.15921 0.83105 0.83183 0.73419 0.96313 1.03204 1.11797 0.04649 0.27301 0.41719 1.17440 0.81395 0.74122 0.60131 0.77224 0.88447 0.90735 0.00802 0.08912 0.12785 1.17442 0.81403 0.74083 0.56027 0.86597 0.79001 0.90007 0.10295 0.04371 0.14023 1.17447 0.81389 0.74809 0.57164 0.85246 0.84039 0.85132 0.09131 0.03036 0.11587 1.17451 0.81396 0.75403 0.56897 0.76721 0.84738 0.89793 0.04582 0.11576 0.10193 1.17439 0.81421 0.74234 0.62679 0.85566 0.89490 0.84036 0.13431 0.16592 0.11412 1.17442 0.81441 0.79189 0.12372 0.86021 0.84184 0.81324 0.03483 0.12899 0.14683 1.17434 0.81414 0.76279 0.49619 0.89428 0.89927 0.81329 -0.01130 0.14253 0.19291 1.17470 0.81388 0.81128 0.24539 0.81972 0.74688 0.84876 0.03929 0.14013 0.06502 1.17422 0.81417 0.72441 0.66313 0.86696 0.91709 0.90944 0.08139 0.19609 0.17412 1.17433 0.81412 0.76091 0.35248 0.84689 0.80322 0.88862 -0.02737 0.04467 0.17410 1.17426 0.81431 0.72300 0.61986 0.83812 0.91649 0.91537 0.05369 0.16896 0.14702 1.17450 0.81412 0.79130 0.22962 0.85007 0.86100 0.79439 0.05277 0.15769 0.16948 1.17423 0.81421 0.72653 0.63861 0.84495 0.92918 0.91661 0.07087 0.18268 0.17514 1.17472 0.81394 0.81097 0.24318 0.89296 0.76661 0.75076 0.11930 0.10443 0.14478 0.50583 0.21719 0.51278 0.25901 0.51120 0.20257 0.50948 0.19197 0.51185 0.26196 0.51536 0.28344 0.46220 0.14971 0.48938 0.15844 0.50364 0.24348 0.50782 0.24768 0.48572 0.15286 0.47901 0.14946 0.51031 0.25436 0.50962 0.24325 0.50545 0.24596 0.50640 0.24040 0.47287 0.14914 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F O O O O O O O O O N N 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 -0.161442 -0.249340 -0.267294 -0.427343 -0.442408 -0.307827 -0.225476 -0.212729 -0.417133 -0.227402 -0.185358 -0.406104 -0.119949 -0.132471 -0.089816 -0.087524 -0.362993 0.269618 -0.178439 0.294947 -0.521032 0.168041 -0.371077 0.105052 -0.473014 0.178355 0.276974 0.228212 0.286232 0.298553 0.226185 0.201200 0.388084 0.352182 0.252872 0.244493 0.361418 0.371524 0.235326 0.247121 0.248588 0.253205 0.377990 0.00000 8.91084380e-01 -6.35406635e-01 -2.00509425e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2649 -1.6150 -0.5096 2.8281 -191.0552 -136.0725 -157.8549 13.9504 -19.8278 -6.1381 -29.3944 25.5884 3.8060 13.9504 -19.8278 -6.1381 436.6365 -79.8235 -57.3204 -46.4028 89.1618 -88.0532 -41.2870 4.4264 9.6471 34.6375 -19152.7654 -1767.1880 -639.0457 618.0254 -635.8922 -392.9126 -150.5139 -153.4522 -103.5232 -3134.5116 -3160.3001 -461.0461 86.2335 -51.7694 -188.2046 0 -1428.4003669 7.924E-9 2.826E-5 -21.8539961,19.0243288,2.8296673,10.3717622,-14.741454,-4.5635025 C01 [X(C14H17F1N2O9)] 0.8910844 -0.6354066 -0.2005094 @ -0.000000031 0.000001172 -0.000002877 -0.000009689 0.000024995 0.000002021 0.000125413 0.000019196 0.000055845 0.000000697 -0.000017601 -0.000009252 -0.000000554 -0.000006598 -0.000005135 -0.000010506 -0.000014258 0.000009796 0.000017923 -0.000012813 0.000063613 0.000005006 0.000006890 0.000002441 0.000026390 0.000027821 -0.000029146 -0.000002946 0.000026274 -0.000011758 -0.000033038 0.000009223 -0.000010440 -0.000004712 -0.000000585 -0.000007873 -0.000017879 -0.000020306 0.000026074 0.000008000 0.000020689 0.000014955 0.000019975 0.000019016 -0.000001897 0.000021582 -0.000011521 -0.000013669 -0.000001072 -0.000003151 0.000000579 0.000036112 0.000010357 0.000011032 0.000027219 0.000013369 0.000022581 -0.000161730 -0.000006189 -0.000163771 0.000049209 0.000001950 0.000017676 -0.000004721 0.000008174 -0.000010283 -0.000016888 0.000007827 -0.000008343 -0.000018399 -0.000021018 0.000029017 0.000008649 -0.000017637 -0.000017793 -0.000023037 -0.000056709 0.000043605 -0.000003962 -0.000005817 -0.000015321 -0.000001134 -0.000005398 0.000001103 -0.000000750 -0.000005870 -0.000002810 -0.000004113 0.000002248 0.000005143 0.000000383 0.000000766 -0.000010104 -0.000008144 -0.000011020 -0.000001957 -0.000002035 -0.000004700 0.000006559 -0.000005403 -0.000003935 -0.000003649 -0.000009531 0.000010288 0.000010392 -0.000002891 -0.000000451 0.000000712 -0.000000219 0.000002263 -0.000009845 0.000000401 0.000002611 0.000009483 -0.000000275 -0.000009301 -0.000006062 0.000000507 -0.000007197 -0.000007153 -0.000000699 0.000016643 0.000005790 -0.000001942 0.000009762 0.000007764 -0.000001164 0.000000544 0.000002958 359.1562031999998 AuxInfo=1/0/N:23,25,21,19,17,22,15,26,20,14,13,24,16,18,1,12,11,5,9,10,7,4,8,6,2,3/CRV:4.3,6.3,8.3,9.3,12.3,14.3,20.1,21.1,23.1,24.1/rA:43FOOOOO1O1O1OO1NNCCCCCC3C3C3CC3CC3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s2s13;s2s11s14;s5s15;s6s11s12;s11;s3s7;s20;s1s19;s21;s8s12s22;s23;s9s10s25;s13;s14;s15;s16;s17;s17;s4;s19;s21;s21;s5;s12;s23;s23;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000178082 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H17FN2O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.1562031999998 0 1 AuxInfo=1/0/N:23,25,21,19,17,22,15,26,20,14,13,24,16,18,1,12,11,5,9,10,7,4,8,6,2,3/CRV:4.3,6.3,8.3,9.3,12.3,14.3,20.1,21.1,23.1,24.1/rA:43FOOOOO1O1O1OO1NNCCCCCC3C3C3CC3CC3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s2s13;s2s11s14;s5s15;s6s11s12;s11;s3s7;s20;s1s19;s21;s8s12s22;s23;s9s10s25;s13;s14;s15;s16;s17;s17;s4;s19;s21;s21;s5;s12;s23;s23;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11434.inp" -scrdir="/scratch/" chk=000178082-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 000178082 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 19 16 16 16 16 16 16 16 16 16 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000225 0.000054 0.082824 0.026329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.026165e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2377.6688326673 294 692 294 98 98 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.1562031999998 AuxInfo=1/0/N:23,25,21,19,17,22,15,26,20,14,13,24,16,18,1,12,11,5,9,10,7,4,8,6,2,3/CRV:4.3,6.3,8.3,9.3,12.3,14.3,20.1,21.1,23.1,24.1/rA:43FOOOOO1O1O1OO1NNCCCCCC3C3C3CC3CC3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s2s13;s2s11s14;s5s15;s6s11s12;s11;s3s7;s20;s1s19;s21;s8s12s22;s23;s9s10s25;s13;s14;s15;s16;s17;s17;s4;s19;s21;s21;s5;s12;s23;s23;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.903215 0.000000 7.723757 3.003997 0.000000 7.067537 3.585537 2.716038 0.000000 4.444091 2.793965 4.835165 5.703371 0.000000 5.509904 4.179372 5.095722 2.801177 6.133217 0.000000 9.311544 5.052773 2.339271 3.391993 6.303695 6.137587 0.000000 2.881570 6.304261 8.670549 7.100329 6.680034 4.692593 9.975026 0.000000 14.887970 10.111735 7.330723 8.453465 12.007023 10.933820 6.632870 15.384572 0.000000 14.297066 9.529254 6.577873 8.003736 10.990511 10.725145 5.401413 14.998291 2.321814 0.000000 3.673993 2.405846 4.570112 3.463784 3.988359 2.346384 6.141066 4.130805 11.436886 10.991705 0.000000 3.677369 4.758691 6.681332 4.846270 5.919715 2.346374 7.922246 2.347554 13.120468 12.805490 2.357585 0.000000 6.628036 2.397343 1.472964 2.472801 3.795900 4.471646 2.760178 7.611245 8.668606 7.755043 3.662159 5.752137 0.000000 5.944719 2.435987 2.475239 1.438537 4.283669 2.931913 3.612031 6.421876 9.286967 8.626852 2.554626 4.379772 1.553701 0.000000 5.715010 1.496801 2.432334 3.670989 2.410819 4.962070 4.123889 7.222367 9.693341 8.792521 3.404090 5.692092 1.536643 2.424581 0.000000 4.931552 1.441611 3.111337 2.513332 3.840929 2.761866 4.892063 5.640528 9.998528 9.548519 1.513245 3.730555 2.444841 1.567681 2.393540 0.000000 5.147726 2.507139 3.783388 4.590741 1.465756 5.473647 4.958332 6.878766 10.980759 9.880437 3.697700 5.714705 2.558918 3.196140 1.537167 3.263952 0.000000 4.237618 3.691521 5.333493 3.499462 5.311441 1.272561 6.616630 3.664858 11.739703 11.421710 1.404487 1.396545 4.499811 3.076242 4.602800 2.472875 4.889941 0.000000 2.392770 2.719213 5.418788 4.752317 3.364543 3.620082 7.075813 3.672270 12.515376 11.975822 1.394983 2.737254 4.405476 3.636560 3.683001 2.539426 3.567810 2.454046 0.000000 8.980857 4.391208 1.415338 3.088453 6.035886 5.817806 1.246651 9.731459 6.262490 5.352491 5.713538 7.641208 2.448507 3.327347 3.684589 4.310980 4.841041 6.276118 6.666562 0.000000 10.006570 5.254011 2.397300 3.936992 7.182031 6.563609 2.478029 10.695611 4.944742 4.422767 6.640874 8.533111 3.754700 4.453595 4.806028 5.173656 6.127059 7.137974 7.648718 1.514639 0.000000 1.394050 4.086886 6.746904 5.800213 4.320355 4.116073 8.292372 2.447062 13.792700 13.277620 2.400190 2.394568 5.681251 4.788772 5.001506 3.795193 4.668532 2.843672 1.370012 7.951967 8.949411 0.000000 11.439625 6.701675 3.744766 5.183342 8.396159 7.898008 2.936250 12.110441 3.771832 2.910825 8.089200 9.929047 4.981929 5.770714 6.080129 6.644596 7.276675 8.539845 9.095927 2.546361 1.541466 10.391107 0.000000 2.440374 5.065400 7.422672 5.949936 5.642837 3.700953 8.790434 1.257021 14.191617 13.785282 2.876148 1.436832 6.384966 5.213343 6.001912 4.387212 5.760603 2.549748 2.493123 8.506742 9.467169 1.466440 10.891634 0.000000 12.507056 7.727867 4.924913 6.196883 9.632714 8.753469 4.427206 13.092596 2.406502 2.481390 9.091060 10.865763 6.274154 6.927893 7.298046 7.636317 8.600493 9.473433 10.140142 3.897648 2.539813 11.429926 1.539927 11.881958 0.000000 13.906168 9.114968 6.232924 7.530022 10.844614 10.148061 5.373409 14.511068 1.404987 1.249534 10.512684 12.279944 7.520614 8.257175 8.559318 9.061228 9.777328 10.889891 11.548979 5.090394 3.900703 12.843641 2.545584 13.302204 1.516917 0.000000 7.191279 3.377193 2.110693 2.964767 4.140280 5.087640 2.307649 8.138716 8.729440 7.563101 4.427388 6.341095 1.104690 2.218123 2.235308 3.402880 2.724323 5.159926 5.106286 2.516847 4.006125 6.294882 4.966339 6.959445 6.395426 7.493999 0.000000 5.580022 3.023959 3.398469 2.115553 4.216997 2.925765 4.096374 5.926212 10.146910 9.352042 2.550144 4.020909 2.177381 1.112558 2.864356 2.194694 3.081577 2.914577 3.483881 4.107349 5.369132 4.450048 6.573319 4.785766 7.811774 9.072998 2.417283 0.000000 6.414672 2.076969 2.527775 4.438879 2.691969 5.911629 4.315682 8.136833 9.382201 8.457135 4.333458 6.668584 2.206336 3.362158 1.100697 3.233894 2.177934 5.575267 4.505520 3.741787 4.673737 5.828720 5.877270 6.921326 7.034246 8.248715 2.806012 3.921408 0.000000 5.547754 2.089689 3.278907 2.559020 4.774193 2.709258 5.170987 6.012316 9.577261 9.381262 2.128383 3.993580 3.085780 2.211093 3.192613 1.104863 4.278774 2.709833 3.225073 4.405356 4.963793 4.372483 6.481785 4.797979 7.283354 8.762282 4.111333 3.030482 3.820708 0.000000 6.115936 3.445924 3.994712 5.116708 2.140493 6.343396 4.752348 7.856838 10.855307 9.548528 4.743214 6.705482 2.872360 3.832920 2.158151 4.199526 1.110523 5.863462 4.659879 4.823187 6.165518 5.708571 7.131036 6.771707 8.530302 9.583158 2.652586 3.684525 2.467146 5.177464 0.000000 4.727701 2.851934 4.164873 4.288194 2.130769 4.849720 5.104252 6.132727 11.379725 10.303502 3.237532 4.970058 2.745432 2.897234 2.197376 3.132170 1.111797 4.243423 3.179396 5.128168 6.491039 4.130797 7.647411 5.053807 8.995059 10.186369 2.801692 2.420636 3.106158 4.228959 1.803042 0.000000 6.816722 3.961799 3.647223 1.001224 6.125069 1.945262 4.353072 6.487043 9.119392 8.821990 3.220127 4.167733 3.312727 1.960818 4.319042 2.646008 5.125685 2.879696 4.593172 4.066295 4.793302 5.475699 6.034912 5.401121 6.937210 8.284335 3.829547 2.364765 5.163544 2.553919 5.769305 4.679254 0.000000 2.683160 2.262196 5.156915 5.065890 2.432709 4.465875 6.934527 4.609712 12.352601 11.724646 2.120859 3.831009 4.179341 3.802507 3.123150 2.691004 2.941426 3.410926 1.095989 6.480264 7.465471 2.174250 8.894841 3.504346 9.963540 11.345942 4.888558 3.773566 3.781455 3.447808 4.028938 2.865786 5.108828 0.000000 9.939264 5.354780 2.781983 3.540073 7.575745 6.014871 3.020767 10.361903 5.030319 4.927686 6.418092 8.120268 4.044389 4.353646 5.169586 5.013230 6.532162 6.730452 7.549674 2.111807 1.109699 8.792436 2.193473 9.163120 2.752560 4.205542 4.425286 5.303417 5.198878 4.621553 6.722058 6.766414 4.246900 7.508441 0.000000 9.873125 5.003798 2.461138 4.435798 6.952012 6.864300 3.273183 10.772381 5.172581 4.806804 6.664574 8.692079 3.930263 4.739176 4.660926 5.155623 6.076674 7.308558 7.558595 2.143670 1.105299 8.894509 2.208101 9.527549 2.846623 4.222832 4.364864 5.737831 4.323026 4.881598 6.162888 6.591312 5.265210 7.264533 1.769275 0.000000 4.517207 3.755898 5.676464 6.468587 0.989709 6.797801 6.936852 6.865065 12.807053 11.677781 4.668806 6.370336 4.557431 5.034548 3.281505 4.700706 2.028078 5.916191 3.898316 6.796608 8.009276 4.620954 9.156128 5.941069 10.444403 11.605639 4.725817 4.797646 3.545805 5.679036 2.371375 2.468362 6.868494 3.038567 8.441570 7.818946 0.000000 4.512502 5.671462 7.354931 5.250651 6.911390 2.541810 8.438274 2.537589 13.473010 13.238341 3.277624 1.025814 6.478177 5.018393 6.575873 4.529348 6.627901 2.062570 3.763013 8.204239 9.047230 3.326887 10.400173 2.097694 11.286912 12.684854 7.017624 4.632211 7.569962 4.671276 7.580447 5.829118 4.441964 4.856365 8.542143 9.281258 7.344347 0.000000 11.669797 6.897078 3.972395 5.810691 8.282196 8.558527 3.099292 12.562233 4.091540 2.711349 8.499369 10.464233 5.144522 6.175022 6.097063 7.041882 7.198339 9.085581 9.388231 2.849811 2.185692 10.711332 1.104691 11.328824 2.176278 2.739798 5.016128 6.928603 5.751915 6.998642 6.909021 7.677313 6.731110 9.072708 3.107922 2.543758 8.984713 11.006349 0.000000 11.641562 7.085906 4.102327 5.087702 8.710478 7.835417 2.685716 12.135479 4.051223 2.995461 8.234831 9.924675 5.129206 5.794787 6.400518 6.871143 7.473928 8.560303 9.302373 2.730632 2.176180 10.546528 1.104155 10.947989 2.182686 2.836014 4.940530 6.468049 6.352089 6.776622 7.287289 7.709625 5.907371 9.188578 2.576078 3.108637 9.421003 10.325271 1.763947 0.000000 12.435331 7.593075 4.990419 6.522012 9.532990 8.967005 4.964461 13.166898 2.705796 3.100359 9.123191 10.992487 6.427457 7.137294 7.259753 7.638582 8.635007 9.602572 10.099750 4.215031 2.758453 11.412263 2.196819 11.943026 1.109359 2.126346 6.686659 8.100933 6.870919 7.220710 8.612719 9.130995 7.256713 9.852128 3.019383 2.614005 10.377474 11.468188 2.582587 3.108538 0.000000 12.527375 7.879811 5.187660 5.993906 9.996454 8.402396 4.752738 12.883465 2.541479 3.233403 8.998971 10.603529 6.501381 6.913544 7.608639 7.602769 8.946955 9.230548 10.139331 4.203475 2.838353 11.378390 2.203111 11.705285 1.106276 2.138937 6.693972 7.802940 7.468057 7.140507 8.983002 9.240392 6.613519 10.074121 2.597524 3.265578 10.839897 10.938996 3.106697 2.537173 1.766226 0.000000 15.780570 10.989443 8.158789 9.319435 12.784858 11.844092 7.303698 16.299678 0.995929 2.394705 12.343820 14.035368 9.467601 10.138065 10.498388 10.902445 11.739861 12.653596 13.412184 7.038198 5.791708 14.695622 4.502258 15.105061 3.274089 1.970523 9.454871 10.963504 10.163602 10.518503 11.548129 12.148446 10.002400 13.230819 5.945976 6.037468 13.555978 14.385415 4.672525 4.683530 3.588741 3.486083 0.000000 C14H17FN2O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.1562031999998 AuxInfo=1/0/N:23,25,21,19,17,22,15,26,20,14,13,24,16,18,1,12,11,5,9,10,7,4,8,6,2,3/CRV:4.3,6.3,8.3,9.3,12.3,14.3,20.1,21.1,23.1,24.1/rA:43FOOOOO1O1O1OO1NNCCCCCC3C3C3CC3CC3CC3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s2s13;s2s11s14;s5s15;s6s11s12;s11;s3s7;s20;s1s19;s21;s8s12s22;s23;s9s10s25;s13;s14;s15;s16;s17;s17;s4;s19;s21;s21;s5;s12;s23;s23;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5062486 0.0654463 0.0604646 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= 18145 NPrTT= 94125 LenC2= 13734 LenP2D= 42450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.76D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 261 262 262 262 262 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1427.80495676926 -1427.15865675075 0.646300018510 -1427.97447822322 -0.815821472475 -1428.37368748494 -0.399209261715 -1428.39263444220 -0.018946957265 -1428.39891289156 -0.006278449356 -1428.39995193631 -0.001039044748 -1428.40014640073 -0.000194464423 -1428.40019038919 -0.000043988465 -1428.40019783549 -0.000007446299 -1428.40032715312 -0.000129317626 -1428.40032845654 -0.000001303420 -1428.40032825604 0.000000200503 -1428.40032994276 -0.000001686727 -1428.40033009057 -0.000000147809 -1428.40033009799 -0.000000007412 -1428.40033009873 -0.000000000741 -1428.40033009876 -0.000000000031 -1428.40033009867 0.000000000093 -1428.40033010 19 1.422238529438e+03 -8.105778036089e+03 2.877470343884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 939524096 MDV= 939345511 LenX= 939345511 LenY= 939258634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 4.61D+02 1.43D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 3.61D+02 4.22D+00. 129 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 9.50D-01 9.23D-02. 129 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 1.10D-03 3.62D-03. 103 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 2.21D-07 4.12D-05. 20 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 2.33D-11 3.73D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 4.07D-15 7.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.56D-14 Solved reduced A of dimension 642 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.750 3.557 176.338 -2.057 0.462 131.459 458.496 10.702 318.299 -7.942 -2.508 260.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5516.600S 2017-09-14T07:08:57.000+02:00 -24.29936 -18.81930 -18.81573 -18.81060 -18.79669 -18.78502 -18.77481 -18.77428 -18.77381 -18.77148 -14.10144 -14.08304 -10.08001 -10.04613 -10.04493 -10.04160 -10.02757 -10.01885 -9.99371 -9.99313 -9.99262 -9.99150 -9.98705 -9.92747 -9.92524 -9.91109 -1.13101 -1.02638 -1.02202 -1.02088 -0.99854 -0.98238 -0.96272 -0.95483 -0.94380 -0.94232 -0.92561 -0.88063 -0.76354 -0.76018 -0.74706 -0.71764 -0.69365 -0.66481 -0.66175 -0.62669 -0.60644 -0.58337 -0.57366 -0.55046 -0.53912 -0.53719 -0.52549 -0.50769 -0.50075 -0.48546 -0.47817 -0.46721 -0.46432 -0.45639 -0.45237 -0.44530 -0.44172 -0.43866 -0.43025 -0.42088 -0.41770 -0.41486 -0.40923 -0.40642 -0.39777 -0.39440 -0.38837 -0.38035 -0.36711 -0.36532 -0.35208 -0.34782 -0.34385 -0.33978 -0.33565 -0.32937 -0.32426 -0.31960 -0.31652 -0.30577 -0.30213 -0.28201 -0.27606 -0.27374 -0.27188 -0.26355 -0.25482 -0.24440 -0.24041 -0.23987 -0.23841 -0.22891 -0.10019 -0.06707 -0.05857 -0.05562 -0.00821 0.00386 0.00567 0.03248 0.03339 0.03903 0.03923 0.05756 0.06765 0.07187 0.07653 0.08411 0.08981 0.10029 0.10379 0.10794 0.11316 0.11876 0.12222 0.12686 0.12788 0.13683 0.13835 0.14555 0.14732 0.15623 0.16584 0.17519 0.17666 0.17959 0.18320 0.18816 0.19938 0.20171 0.20584 0.20932 0.21150 0.21982 0.23289 0.23573 0.24169 0.24623 0.24919 0.25739 0.26292 0.26634 0.27111 0.27265 0.27959 0.28794 0.29409 0.30158 0.30549 0.31343 0.32109 0.32328 0.33251 0.33801 0.34159 0.34643 0.35428 0.36883 0.37526 0.38024 0.38759 0.39158 0.39379 0.40627 0.40823 0.41111 0.42591 0.42958 0.43520 0.44624 0.45700 0.46415 0.47147 0.47966 0.48520 0.49241 0.49402 0.50609 0.51370 0.52346 0.53186 0.55387 0.55690 0.57383 0.58680 0.59910 0.61525 0.61693 0.63168 0.63889 0.64846 0.66665 0.67583 0.69297 0.70128 0.72950 0.73637 0.74405 0.76015 0.76606 0.77423 0.78004 0.78636 0.78845 0.79587 0.80459 0.80792 0.82400 0.84201 0.84513 0.85338 0.85848 0.87351 0.88145 0.88769 0.89793 0.90973 0.92083 0.93058 0.93909 0.94551 0.95648 0.95901 0.96457 0.97252 0.98957 1.00917 1.01598 1.02328 1.03365 1.04964 1.06586 1.07484 1.08005 1.08994 1.10668 1.11346 1.12941 1.13778 1.15000 1.16195 1.18872 1.19013 1.20182 1.25460 1.28705 1.32282 1.34425 1.35445 1.42863 1.43675 1.51667 1.55622 1.63199 1.64667 1.67083 1.68044 1.68411 1.74999 1.76501 1.81634 1.92328 22.25433 22.35006 22.35573 22.42103 22.42481 22.48387 22.49652 22.53955 22.54346 22.58569 22.61327 22.63470 22.64007 22.65408 31.41979 31.45129 41.44469 41.44936 41.50358 41.51376 41.51823 41.52640 41.53422 41.53931 41.54757 52.96794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F O O O O O O O O O N N 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 -0.161454 -0.249258 -0.267319 -0.427386 -0.442435 -0.307888 -0.225515 -0.212740 -0.417148 -0.227404 -0.185329 -0.406263 -0.119958 -0.132135 -0.089430 -0.088186 -0.362998 0.269847 -0.178482 0.294945 -0.520976 0.168083 -0.371075 0.105086 -0.473009 0.178357 0.276904 0.228218 0.286155 0.298680 0.226158 0.201186 0.388074 0.352194 0.252860 0.244476 0.361411 0.371535 0.235321 0.247111 0.248584 0.253203 0.378002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F O O O O O O O O O N N C C C C C C C C C C C C C C -0.161454 -0.249258 -0.267319 -0.039311 -0.081024 -0.307888 -0.225515 -0.212740 -0.039146 -0.227404 -0.185329 -0.034728 0.156946 0.096083 0.196725 0.210494 0.064346 0.269847 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103.2411 107.8819 134.0161 150.6458 160.0545 171.3642 191.9206 195.1064 245.2477 263.9226 269.6583 281.7529 289.5089 306.5769 319.9792 331.6859 339.4136 380.3022 385.0430 410.1151 421.4793 456.9803 466.1326 502.3610 506.2178 542.1942 549.9285 592.2767 598.9481 623.5460 634.8078 643.7045 659.3327 676.2414 692.9445 711.1305 721.7726 736.9275 742.4306 771.4292 774.9756 801.1561 839.9031 852.6468 859.0924 895.2159 904.0836 928.5271 957.8225 972.8527 1002.3203 1008.9417 1025.3267 1050.8557 1053.2254 1058.0278 1070.8553 1075.6996 1080.6145 1085.4804 1090.8340 1109.1648 1118.7224 1154.4288 1191.0273 1210.9560 1228.4317 1235.8369 1238.2164 1245.4723 1250.5265 1251.7202 1256.8660 1277.4755 1280.8465 1286.2990 1314.3877 1319.4766 1333.6029 1344.1419 1353.0207 1359.6298 1364.4233 1380.9915 1398.9918 1408.3124 1418.6395 1436.5560 1443.5699 1472.3145 1477.9867 1609.1392 1634.6923 1662.9166 1665.1351 1671.3345 2940.3032 2949.6606 2983.5080 2984.8438 2998.1263 3021.8545 3040.0283 3044.1783 3048.8526 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