Gaussian 09 GINC-KIMIK2031 CBGUSER 000038976 EM64L-G09RevD.01 5-May-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 263.20440319999983 0 1 AuxInfo=1/0/N:21,19,6,7,17,15,18,14,4,5,8,9,16,20,13,12,11,10,1,2,3/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40FNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s3s8;s3;s3;s10;s11s12;s10;s11;s12;s13;s14;s15;s1s16s18;s17s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22152.inp" -scrdir="/scratch/" chk=000038976.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 000038976 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 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 21 20 4 5 8 9 10 11 6 22 23 7 24 25 7 26 27 28 29 9 30 31 32 33 12 14 13 15 13 16 17 18 34 19 35 20 36 21 37 20 38 21 39 40 1.3399 1.4626 1.4627 1.4554 1.4495 1.375 1.3749 1.5215 1.0945 1.0976 1.5215 1.0976 1.0942 1.5257 1.0964 1.0946 1.0947 1.0964 1.5259 1.0982 1.0975 1.0963 1.0946 1.3951 1.3995 1.3949 1.3996 1.4311 1.4107 1.4108 1.3974 1.0847 1.3975 1.0846 1.3996 1.0862 1.3995 1.0864 1.3928 1.0869 1.3928 1.087 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 4 4 5 9 9 10 2 2 2 6 6 22 2 2 2 7 7 24 4 4 4 7 7 26 5 5 5 6 6 28 2 2 2 9 9 30 3 3 3 8 8 32 3 3 12 3 3 13 10 10 13 11 11 12 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 1 1 16 17 17 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 8 8 10 11 11 6 22 23 22 23 23 7 24 25 24 25 25 7 26 27 26 27 27 6 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 12 14 14 13 15 15 13 16 16 12 17 17 18 34 34 19 35 35 20 36 36 21 37 37 20 38 38 21 39 39 16 18 18 19 40 40 105.0433 112.4464 112.4454 124.5789 124.5982 110.8229 102.9211 112.191 111.7569 111.603 109.7097 108.5923 102.9668 111.9397 113.1186 109.7607 110.0756 108.8421 105.1534 110.7966 111.5327 109.756 111.7585 107.8594 105.1665 111.4895 110.8904 111.7079 109.7374 107.866 110.1679 111.4349 109.2757 110.2448 109.0431 106.58 111.9369 108.1415 106.8062 111.1325 112.5582 105.9408 107.2186 130.0374 122.744 107.2259 130.0324 122.7417 107.3658 118.5611 134.0731 107.3668 118.5658 134.0674 117.6345 122.1129 120.2516 117.6299 122.1161 120.2534 119.3538 120.7965 119.8497 119.357 120.782 119.8609 120.9755 119.4543 119.5702 120.9805 119.4376 119.5819 119.5683 119.7005 120.7311 120.7252 119.5432 119.7316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 11 11 9 9 10 10 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 2 2 2 30 30 30 31 31 31 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 10 10 16 16 10 10 13 13 11 11 12 12 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 6 22 23 6 22 23 7 24 25 7 24 25 9 30 31 9 30 31 8 32 33 8 32 33 12 14 12 14 13 15 13 15 7 26 27 7 26 27 7 26 27 6 28 29 6 28 29 6 28 29 5 28 29 5 28 29 5 28 29 3 32 33 3 32 33 3 32 33 13 16 13 16 18 34 18 34 12 17 12 17 19 35 19 35 11 17 11 17 20 36 20 36 21 37 21 37 20 38 20 38 21 39 21 39 1 18 1 18 19 40 19 40 1 16 1 16 17 40 17 40 -42.267 -162.3688 75.386 -164.8683 75.03 -47.2153 42.1382 -75.687 160.9086 164.7401 46.9149 -76.4895 -178.3214 58.9796 -58.5406 63.3517 -59.3472 -176.8675 89.9108 -147.3402 -33.7078 -89.9931 32.7559 146.3884 -179.9558 0.0332 -0.0404 179.9486 179.9711 -0.0597 0.0558 -179.975 25.2255 -93.2938 146.539 145.7316 27.2124 -92.9549 -93.8626 147.6181 27.4509 -24.8827 -146.1193 93.6705 94.4656 -26.7709 -146.9812 -145.755 93.0085 -27.2018 -0.2106 120.883 -119.5357 119.006 -119.9004 -0.3191 -121.3763 -0.2828 119.2985 178.9183 57.8847 -60.7616 -57.6864 -178.72 62.6336 58.9966 -62.0369 179.3167 0.0091 179.9899 -179.9809 -0.0001 -179.9615 -0.3283 0.026 179.6592 -0.0482 179.9717 179.9799 -0.0002 -179.9605 0.3334 0.0045 -179.7016 0.0243 180.0 -179.9523 0.0234 -0.0238 179.9954 179.9508 -0.03 -0.0085 179.9885 -179.9821 0.015 -0.0284 179.8994 -179.6687 0.2591 0.0 -179.9273 179.7119 -0.2155 -179.9957 0.0215 -0.0148 -179.9976 0.0131 179.9894 -179.984 -0.0077 -179.9775 0.0052 0.0947 -179.9225 -0.0088 -179.9851 179.9184 -0.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11753 LenP2D= 37638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.92D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00303 0.00506 0.00584 0.00784 0.01058 0.01777 0.01874 0.01974 0.02005 0.02014 0.02034 0.02047 0.02081 0.02098 0.02102 0.02111 0.02128 0.02137 0.02140 0.02145 0.02150 0.02155 0.02176 0.02500 0.02729 0.03421 0.04220 0.04580 0.04713 0.05075 0.05240 0.05429 0.05535 0.05670 0.06017 0.06104 0.06296 0.07005 0.07286 0.08121 0.08360 0.09195 0.09422 0.09675 0.09787 0.11403 0.12748 0.12867 0.14609 0.15723 0.15988 0.15999 0.16000 0.16000 0.16013 0.16019 0.19571 0.20612 0.21088 0.21785 0.22015 0.22536 0.22603 0.23618 0.24373 0.24594 0.24864 0.25006 0.25053 0.27020 0.28140 0.28873 0.29694 0.30784 0.32878 0.33368 0.33857 0.33977 0.34024 0.34067 0.34124 0.34177 0.34297 0.34348 0.34418 0.34561 0.34808 0.35151 0.35186 0.35233 0.35245 0.35294 0.35435 0.35446 0.35953 0.37949 0.38531 0.38657 0.39473 0.41170 0.41349 0.41824 0.42896 0.44415 0.45133 0.45333 0.45768 0.46173 0.46419 0.47086 0.47229 0.49296 0.51891 RFO step: Lambda=-1.56216551D-08. 1 2 0.00079849 0.00000044 0.00000111 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.67536 2.81080 2.81691 2.78148 2.76968 2.66232 2.66108 2.91675 2.08727 2.11735 2.94553 2.11784 2.08732 2.95592 2.08524 2.08552 2.08614 2.08426 2.92800 2.11913 2.09003 2.08719 2.08749 2.72208 2.66859 2.71956 2.66903 2.75171 2.67330 2.67259 2.66675 2.06774 2.66727 2.06922 2.64810 2.06658 2.66555 2.07065 2.67199 2.06694 2.69088 2.07089 2.06960 1.84015 2.00064 2.01108 2.19720 2.18989 1.89479 1.79435 1.92977 1.95220 1.97800 1.92516 1.88483 1.83004 1.93550 1.93518 1.92300 1.96137 1.87954 1.81530 1.91363 1.95731 1.92382 1.96577 1.88747 1.83375 1.92797 1.94633 1.94682 1.93512 1.87503 1.94128 1.95920 1.89404 1.90333 1.89363 1.86992 1.96518 1.91065 1.89427 1.89804 1.92622 1.86692 1.90006 2.25825 2.12486 1.90271 2.25637 2.12409 1.86448 2.09114 2.32757 1.86260 2.08698 2.33360 2.06189 2.12660 2.09468 2.05284 2.12532 2.10502 2.04385 2.13811 2.10122 2.07701 2.10538 2.10080 2.08227 2.11800 2.08290 2.11900 2.08128 2.08291 2.06689 2.05394 2.16235 2.10645 2.09270 2.08403 -0.75754 -2.87416 1.30774 -2.98812 1.17845 -0.92284 0.60492 -1.47027 2.72575 2.82920 0.75402 -1.33315 -2.91314 1.23200 -0.83134 1.22930 -0.90874 -2.97208 1.56717 -2.60253 -0.57059 -1.51318 0.60030 2.63225 -3.10414 0.04342 -0.01515 3.13241 3.10400 -0.04429 0.01473 -3.13355 0.59934 -1.45780 2.72840 2.68272 0.62557 -1.47141 -1.48484 2.74120 0.64421 -0.21197 -2.31374 1.88562 1.87161 -0.23015 -2.31398 -2.31553 1.86589 -0.21794 -0.23583 1.85344 -2.34083 1.81427 -2.37965 -0.29073 -2.35926 -0.27000 1.81892 3.07032 0.94966 -1.09319 -1.04290 3.11962 1.07678 0.98828 -1.13239 3.10795 0.00967 -3.13221 -3.13735 0.00396 3.12907 -0.01577 -0.00588 3.13246 -0.00855 3.13299 3.13913 -0.00251 -3.13085 0.01168 0.00330 -3.13735 -0.00069 3.14096 3.14125 -0.00029 0.00001 3.14127 3.14122 -0.00070 0.00055 -3.14089 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0.00004 0.00004 -0.00004 -0.00004 0.00003 0.00004 -0.00008 -0.00007 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00004 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 -0.00004 -0.00011 -0.00006 -0.00012 -0.00002 0.00002 0.00005 0.00005 0.00002 0.00003 -0.00009 0.00001 0.00003 -0.00005 0.00000 0.00005 0.00001 0.00002 0.00001 0.00006 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00022 0.00002 0.00017 -0.00003 0.00001 -0.00002 0.00014 -0.00001 0.00004 0.00004 -0.00008 -0.00011 -0.00004 0.00008 -0.00004 0.00009 -0.00002 -0.00006 0.00009 0.00022 -0.00018 0.00016 -0.00007 -0.00019 0.00011 0.00008 -0.00022 -0.00001 0.00006 -0.00002 0.00004 0.00005 -0.00003 0.00002 -0.00006 -0.00003 -0.00003 -0.00001 0.00002 -0.00004 0.00007 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00058 0.00047 0.00059 0.00016 0.00005 0.00017 -0.00018 -0.00030 -0.00025 0.00016 0.00003 0.00008 0.00003 -0.00006 -0.00004 -0.00045 -0.00054 -0.00052 -0.00085 -0.00093 -0.00092 -0.00001 -0.00010 -0.00008 0.00049 0.00065 -0.00022 -0.00006 -0.00054 -0.00060 0.00017 0.00012 -0.00079 -0.00113 -0.00092 -0.00069 -0.00104 -0.00082 -0.00087 -0.00121 -0.00100 -0.00027 -0.00037 -0.00024 -0.00015 -0.00025 -0.00012 -0.00018 -0.00028 -0.00016 0.00064 0.00080 0.00081 0.00102 0.00118 0.00119 0.00085 0.00100 0.00101 -0.00043 -0.00037 -0.00039 -0.00033 -0.00027 -0.00028 -0.00039 -0.00032 -0.00034 0.00019 0.00009 0.00004 -0.00005 -0.00016 -0.00007 0.00001 0.00010 -0.00005 -0.00012 -0.00001 -0.00007 0.00009 0.00013 0.00004 0.00007 -0.00008 0.00000 0.00003 0.00011 0.00005 0.00003 -0.00007 -0.00009 0.00005 0.00005 -0.00003 -0.00004 0.00002 0.00003 -0.00007 -0.00006 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 2.67532 2.81069 2.81686 2.78137 2.76966 2.66234 2.66112 2.91681 2.08729 2.11738 2.94544 2.11785 2.08735 2.95587 2.08524 2.08557 2.08615 2.08428 2.92801 2.11919 2.09003 2.08719 2.08752 2.72209 2.66858 2.71958 2.66904 2.75172 2.67329 2.67259 2.66676 2.06775 2.66728 2.06923 2.64812 2.06658 2.66555 2.07065 2.67200 2.06694 2.69090 2.07089 2.06960 1.84038 2.00067 2.01125 2.19718 2.18990 1.89477 1.79449 1.92976 1.95224 1.97804 1.92508 1.88472 1.83000 1.93558 1.93514 1.92309 1.96134 1.87948 1.81539 1.91384 1.95713 1.92398 1.96570 1.88727 1.83386 1.92805 1.94610 1.94681 1.93518 1.87501 1.94132 1.95924 1.89402 1.90334 1.89357 1.86990 1.96515 1.91064 1.89428 1.89800 1.92629 1.86692 1.90008 2.25824 2.12485 1.90272 2.25638 2.12407 1.86447 2.09114 2.32758 1.86261 2.08699 2.33359 2.06190 2.12659 2.09469 2.05284 2.12532 2.10502 2.04386 2.13811 2.10121 2.07701 2.10538 2.10080 2.08227 2.11801 2.08290 2.11901 2.08128 2.08290 2.06690 2.05394 2.16234 2.10644 2.09272 2.08403 -0.75696 -2.87369 1.30833 -2.98796 1.17850 -0.92267 0.60474 -1.47057 2.72550 2.82936 0.75405 -1.33307 -2.91312 1.23194 -0.83138 1.22885 -0.90928 -2.97260 1.56633 -2.60346 -0.57150 -1.51319 0.60021 2.63216 -3.10364 0.04407 -0.01537 3.13234 3.10345 -0.04488 0.01490 -3.13343 0.59856 -1.45893 2.72748 2.68203 0.62454 -1.47223 -1.48571 2.73998 0.64321 -0.21224 -2.31410 1.88538 1.87146 -0.23040 -2.31410 -2.31572 1.86561 -0.21810 -0.23518 1.85424 -2.34002 1.81529 -2.37847 -0.28955 -2.35842 -0.26900 1.81993 3.06989 0.94929 -1.09357 -1.04322 3.11936 1.07649 0.98789 -1.13271 3.10761 0.00986 -3.13211 -3.13730 0.00391 3.12891 -0.01584 -0.00587 3.13256 -0.00860 3.13288 3.13913 -0.00258 -3.13076 0.01181 0.00334 -3.13728 -0.00077 3.14096 3.14128 -0.00018 0.00005 3.14130 3.14115 -0.00079 0.00061 -3.14084 -3.14114 0.00060 0.00392 -3.14145 -3.13457 0.00324 -0.00224 3.14092 3.13839 -0.00164 -3.14058 -0.00197 0.00135 3.13997 0.00046 3.14112 -3.14127 -0.00061 3.13860 -0.00004 0.00071 -3.13793 0.00037 -3.14029 3.14040 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.004350 0.000799 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.075015e-08 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 21 20 4 5 8 9 10 11 6 22 23 7 24 25 7 26 27 28 29 9 30 31 32 33 12 14 13 15 13 16 17 18 34 19 35 20 36 21 37 20 38 21 39 40 1.4157 1.4874 1.4906 1.4719 1.4657 1.4088 1.4082 1.5435 1.1045 1.1205 1.5587 1.1207 1.1046 1.5642 1.1035 1.1036 1.1039 1.1029 1.5494 1.1214 1.106 1.1045 1.1047 1.4405 1.4122 1.4391 1.4124 1.4561 1.4146 1.4143 1.4112 1.0942 1.4115 1.095 1.4013 1.0936 1.4105 1.0957 1.414 1.0938 1.424 1.0959 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 4 4 5 9 9 10 2 2 2 6 6 22 2 2 2 7 7 24 4 4 4 7 7 26 5 5 5 6 6 28 2 2 2 9 9 30 3 3 3 8 8 32 3 3 12 3 3 13 10 10 13 11 11 12 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 1 1 16 17 17 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 8 8 10 11 11 6 22 23 22 23 23 7 24 25 24 25 25 7 26 27 26 27 27 6 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 12 14 14 13 15 15 13 16 16 12 17 17 18 34 34 19 35 35 20 36 36 21 37 37 20 38 38 21 39 39 16 18 18 19 40 40 105.4331 114.6284 115.2264 125.8903 125.4712 108.5637 102.8089 110.5679 111.8531 113.3311 110.3034 107.9928 104.8536 110.8959 110.8778 110.1798 112.3782 107.6898 104.0089 109.6427 112.1458 110.2268 112.6304 108.1438 105.0661 110.4647 111.5163 111.5445 110.8742 107.4315 111.2269 112.2537 108.5206 109.0526 108.4971 107.1388 112.5967 109.472 108.5335 108.7498 110.3646 106.9664 108.8656 129.3882 121.7453 109.0174 129.2803 121.7011 106.8266 119.8132 133.3602 106.7193 119.5754 133.7053 118.1377 121.8455 120.0166 117.6191 121.7719 120.609 117.1042 122.5048 120.3911 119.0037 120.6295 120.3668 119.3056 121.3524 119.3416 121.4097 119.2483 119.3419 118.4244 117.6821 123.8933 120.6907 119.9031 119.4061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 10 10 10 11 11 11 9 9 11 11 9 9 10 10 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 2 2 2 30 30 30 31 31 31 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 10 10 16 16 10 10 13 13 11 11 12 12 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 6 22 23 6 22 23 7 24 25 7 24 25 9 30 31 9 30 31 8 32 33 8 32 33 12 14 12 14 13 15 13 15 7 26 27 7 26 27 7 26 27 6 28 29 6 28 29 6 28 29 5 28 29 5 28 29 5 28 29 3 32 33 3 32 33 3 32 33 13 16 13 16 18 34 18 34 12 17 12 17 19 35 19 35 11 17 11 17 20 36 20 36 21 37 21 37 20 38 20 38 21 39 21 39 1 18 1 18 19 40 19 40 1 16 1 16 17 40 17 -43.4041 -164.6771 74.9278 -171.2068 67.5202 -52.8749 34.6593 -84.24 156.1739 162.1013 43.202 -76.384 -166.9108 70.5884 -47.6323 70.4337 -52.067 -170.2878 89.7924 -149.114 -32.6922 -86.6987 34.3949 150.8167 -177.8541 2.4879 -0.8681 179.4739 177.8459 -2.5375 0.8441 -179.5393 34.3399 -83.5259 156.3256 153.7086 35.8428 -84.3057 -85.0752 157.059 36.9105 -12.145 -132.5673 108.0381 107.2355 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.20440319999983 AuxInfo=1/0/N:21,19,6,7,17,15,18,14,4,5,8,9,16,20,13,12,11,10,1,2,3/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40FNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s3s8;s3;s3;s10;s11s12;s10;s11;s12;s13;s14;s15;s1s16s18;s17s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.356639 0.000000 5.458470 3.734710 0.000000 9.195932 1.462623 4.889625 0.000000 8.291119 1.462708 4.264822 2.321493 0.000000 10.252944 2.334425 6.046036 1.521522 2.420223 0.000000 9.731537 2.335253 5.727227 2.419990 1.521549 1.525679 0.000000 7.135473 1.455359 2.466207 2.425458 2.425515 3.663668 3.663974 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0.05937 0.15270 0.24789 1.17438 0.81410 0.75491 0.52662 0.91369 0.94166 0.76877 -0.01648 0.12399 0.23012 1.17437 0.81401 0.77638 0.26226 0.82981 0.85001 0.86445 -0.04401 -0.02458 0.17967 1.17434 0.81413 0.75155 0.51279 0.91982 0.92695 0.78956 0.05705 0.06601 0.24370 0.52107 0.24466 0.52162 0.29076 0.52121 0.29029 0.52296 0.25162 0.51931 0.24570 0.51929 0.26508 0.51925 0.26485 0.51932 0.24742 0.51918 0.27219 0.51958 0.23266 0.51635 0.24237 0.52181 0.23300 0.51956 0.23548 0.52002 0.23225 0.51525 0.22604 0.52067 0.24154 0.51461 0.23464 0.51999 0.25024 0.51983 0.25055 -3.7962 -0.6096 0.0668 3.8454 -119.0734 -121.8963 -126.0419 -11.9869 -0.2579 2.3086 3.2638 0.4409 -3.7047 -11.9869 -0.2579 2.3086 27.1914 -31.1264 3.0676 -9.1917 -28.4969 -15.6884 4.0382 6.2193 4.9590 5.2048 -6728.1302 -2838.1609 -373.2266 -173.1724 -3.0251 -88.8719 12.9019 -9.0489 -15.4960 -1756.7770 -1227.7812 -604.9455 32.6761 4.3764 37.4346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.20440319999983 AuxInfo=1/0/N:21,19,6,7,17,15,18,14,4,5,8,9,16,20,13,12,11,10,1,2,3/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40FNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s3s8;s3;s3;s10;s11s12;s10;s11;s12;s13;s14;s15;s1s16s18;s17s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.572944 0.000000 5.575752 3.796827 0.000000 9.551875 1.487410 4.980131 0.000000 8.646046 1.490646 4.470593 2.369486 0.000000 10.700846 2.369107 6.161971 1.543479 2.478672 0.000000 10.139860 2.417200 5.948702 2.449068 1.558710 1.564203 0.000000 7.297726 1.471898 2.508794 2.490699 2.501744 3.742175 3.768143 0.000000 6.674314 2.493723 1.465654 3.841280 3.117562 4.849172 4.561507 1.549430 0.000000 4.184737 4.737293 1.408841 5.879838 5.139309 7.056863 6.679344 3.416355 2.560074 0.000000 5.998569 4.664614 1.408180 5.682115 5.597139 6.955646 6.978079 3.384734 2.554693 2.287135 0.000000 3.697131 5.943497 2.317792 6.985638 6.504766 8.267651 8.023543 4.537772 3.738507 1.440461 2.323180 0.000000 5.043289 5.906768 2.318358 6.880517 6.741022 8.212687 8.183711 4.522742 3.736542 2.325864 1.439127 1.456144 0.000000 3.715161 4.981894 2.550291 6.120703 4.992776 7.146723 6.524138 3.851783 3.166015 1.412156 3.669788 2.491913 3.676724 0.000000 7.370539 4.827595 2.548770 5.695182 5.974027 6.924142 7.175526 3.788923 3.154900 3.669673 1.412391 3.674467 2.490415 5.016059 0.000000 2.420058 7.122787 3.648694 8.130784 7.538708 9.402519 9.069140 5.725422 4.994249 2.470302 3.723771 1.414649 2.636326 2.886912 5.037108 0.000000 5.778795 7.046508 3.646869 7.913934 8.004821 9.284387 9.393017 5.693586 4.987053 3.726919 2.465847 2.639393 1.414275 5.040715 2.879505 3.404616 0.000000 2.421472 6.330972 3.778184 7.391254 6.270695 8.425893 7.766427 5.183850 4.563694 2.421822 4.663095 2.835627 4.260904 1.411186 6.067947 2.484512 5.460806 0.000000 7.860655 6.164663 3.772239 6.906211 7.364001 8.167526 8.526717 5.118454 4.551915 4.656008 2.415665 4.248748 2.823102 6.060989 1.411459 5.444388 2.463260 6.934922 0.000000 1.415742 7.238811 4.160888 8.261604 7.391732 9.426335 8.910926 5.943265 5.273432 2.769263 4.646184 2.402352 3.825984 2.438039 6.039662 1.401316 4.765572 1.413955 6.643201 0.000000 7.176770 7.147140 4.199689 7.916749 8.266058 9.256292 9.536044 5.930996 5.305020 4.683823 2.808567 3.855386 2.433998 6.076206 2.472802 4.782860 1.410550 6.685740 1.423954 6.114336 0.000000 9.956161 2.141669 5.142361 1.104537 3.341094 2.225468 3.414624 2.827696 4.142082 6.174408 5.578213 7.123310 6.802806 6.635114 5.352127 8.336605 7.680828 7.913480 6.432000 8.639033 7.511145 0.000000 9.231067 2.169906 5.201552 1.120453 2.768450 2.199526 2.911035 2.744395 4.240689 5.886873 5.959325 6.963105 7.002025 5.993166 6.147339 7.983500 8.058518 7.144197 7.323462 8.019189 8.192105 1.799998 0.000000 8.005267 2.160953 4.504270 2.842055 1.120711 3.140217 2.211513 2.678707 3.367316 4.882991 5.741987 6.264783 6.712517 4.491673 6.338423 7.143997 8.034645 5.643777 7.715090 6.835532 8.464380 3.876003 2.795666 0.000000 8.510576 2.148404 4.333645 3.320679 1.104562 3.332874 2.227239 2.915341 2.954080 4.993123 5.505787 6.387506 6.650433 4.817525 5.915337 7.418584 7.935983 6.108460 7.323816 7.252503 8.218342 4.170229 3.832906 1.796762 0.000000 11.363819 2.807147 6.483305 2.178304 3.100885 1.103462 2.204058 4.204717 5.136341 7.525998 7.145898 8.694130 8.487332 7.752361 6.916934 9.912901 9.479642 9.090058 8.107921 10.041550 9.303974 2.435379 3.082277 3.975430 3.711709 0.000000 11.369368 3.332398 7.074408 2.210097 3.348024 1.103611 2.234542 4.591857 5.822476 7.894578 7.859964 9.086250 9.066886 7.916461 7.839196 10.167512 10.122227 9.130493 9.040419 10.143024 10.102577 2.759194 2.438414 3.774505 4.270756 1.787186 0.000000 10.316593 3.252055 6.615794 3.105722 2.202609 2.221180 1.103938 4.446571 5.304402 7.172888 7.729262 8.540737 8.844230 6.828645 8.049212 9.473451 10.098911 7.958146 9.406968 9.173388 10.341973 4.136590 3.207936 2.343629 2.884713 3.031915 2.410037 0.000000 10.778977 3.089522 6.449589 3.299447 2.215204 2.211939 1.102944 4.472090 5.002530 7.245102 7.455536 8.602923 8.716576 7.108337 7.568601 9.682191 9.912065 8.374969 8.918858 9.535717 9.993334 4.117428 3.935662 3.023539 2.394142 2.357784 2.878978 1.778948 0.000000 6.671936 2.161987 2.766462 2.881836 2.754146 4.139731 4.041301 1.121396 2.189210 3.217786 3.776898 4.361427 4.638128 3.364046 4.459619 5.358162 5.872922 4.568001 5.718210 5.395434 6.322350 3.382754 2.689018 2.451612 3.292000 4.824618 4.819923 4.465589 4.894035 0.000000 7.640099 2.103308 2.727321 2.642996 3.427878 4.077855 4.476793 1.105994 2.170553 3.762091 3.142081 4.602784 4.296586 4.476726 3.263025 5.852011 5.275837 5.738897 4.464090 6.285337 5.335339 2.535061 2.900711 3.669892 3.906334 4.417133 4.853033 5.199169 5.184844 1.792130 0.000000 7.541661 2.692010 2.108861 4.021309 3.442864 4.883048 4.700075 2.172744 1.104495 3.391350 2.730655 4.386244 4.082550 4.134812 2.865811 5.717770 5.161168 5.511215 4.253300 6.133865 5.219437 4.156981 4.665756 3.991198 3.140040 4.927864 5.931218 5.596659 4.948587 3.096660 2.519761 0.000000 6.511846 2.780938 2.097056 4.225385 2.833841 4.989766 4.350196 2.193678 1.104652 2.715030 3.383366 4.069493 4.377091 2.851201 4.129814 5.152121 5.707660 4.238374 5.504854 5.167931 6.167170 4.754855 4.578920 2.967769 2.392588 5.347505 5.960221 4.987178 4.705412 2.538616 3.092529 1.775452 0.000000 4.594759 4.406987 2.887943 5.569950 4.152456 6.430747 5.651342 3.528045 2.965765 2.195912 4.213477 3.491373 4.519520 1.094201 5.436147 3.981050 5.922798 2.175687 6.626478 3.432231 6.834530 6.229480 5.455669 3.585419 3.945259 7.077535 7.187243 5.888796 6.211606 3.017603 4.368050 3.955018 2.359116 0.000000 8.170981 4.208585 2.884899 5.036565 5.418072 6.150328 6.479300 3.450493 2.950266 4.211877 2.196015 4.516869 3.490189 5.434628 1.094986 5.919771 3.974440 6.630659 2.182911 6.795391 3.464930 4.635828 5.647008 5.948284 5.368235 6.023286 7.091746 7.424956 6.795206 4.332257 2.916025 2.369613 3.949996 5.650913 0.000000 2.645715 8.074189 4.522255 9.035473 8.571982 10.355960 10.093960 6.646769 5.931658 3.479660 4.318501 2.204501 3.005170 3.979929 5.495552 1.093585 3.313892 3.464974 5.635258 2.170289 4.721941 9.159854 8.881875 8.197789 8.464456 10.839894 11.112594 10.517478 10.712431 6.310207 6.654995 6.578103 6.168374 5.073917 6.475089 0.000000 5.466814 8.006016 4.504635 8.861882 8.906340 10.255791 10.327465 6.610668 5.912508 4.297744 3.466036 2.980683 2.186297 5.472586 3.975215 3.280928 1.095739 5.622717 3.457096 4.681391 2.180137 8.656574 8.927109 8.848152 8.836074 10.500638 11.067649 10.982158 10.875889 6.668824 6.226338 6.168148 6.550811 6.452921 5.070121 2.841707 0.000000 2.624857 6.842310 4.716748 7.864208 6.566418 8.782690 7.990984 5.834376 5.306848 3.428131 5.703572 3.928446 5.354098 2.189519 7.096956 3.455518 6.548157 1.093779 8.009216 2.170551 7.779511 8.495137 7.545398 5.820360 6.396601 9.514961 9.425838 8.046149 8.592710 5.124456 6.495189 6.278943 4.818426 2.527692 7.597680 4.337800 6.671382 0.000000 8.954151 6.613625 4.696558 7.237405 7.887369 8.428052 8.919503 5.735656 5.271946 5.688775 3.412063 5.342688 3.918823 7.081325 2.169015 6.536486 3.447982 8.004948 1.095866 7.738647 2.181258 6.632528 7.743286 8.348560 7.865332 8.240974 9.283135 9.855362 9.251290 6.442279 4.994061 4.806328 6.253368 7.580845 2.504472 6.693856 4.351713 9.072222 0.000000 7.881310 8.165716 5.294122 8.868771 9.324001 10.213191 10.560980 6.974396 6.388201 5.727699 3.903557 4.789657 3.429498 7.103125 3.454751 5.553605 2.174710 7.622803 2.181395 6.930571 1.095183 8.389674 9.143166 9.537070 9.286797 10.219964 11.038304 11.380408 11.010416 7.365855 6.317823 6.257105 7.256509 7.897294 4.355983 5.310269 2.510474 8.713333 2.498683 0.000000 0.4113809 0.1752801 0.1275904 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= 236 236 237 238 238 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11668 LenP2D= 37204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.36D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 238 238 238 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -905.149476832369 -905.247002112733 -0.097525280364 -905.437935215738 -0.190933103005 -905.449858656004 -0.011923440267 -905.464885140254 -0.015026484249 -905.466688202372 -0.001803062118 -905.466776838259 -0.000088635887 -905.466785026437 -0.000008188178 -905.466585854962 0.000199171475 -905.466586091610 -0.000000236648 -905.466586162364 -0.000000070755 -905.466586288211 -0.000000125847 -905.466586295397 -0.000000007186 -905.466586296157 -0.000000000760 -905.466586296219 -0.000000000061 -905.466586296257 -0.000000000039 -905.466586296 16 9.024199669797e+02 -5.300553770150e+03 1.897133400451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49354278e+00 -2.39828592e-01 2.62901912e-02 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 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037815561 0.036779247 -0.008763594 0.011414941 -0.007413241 0.001404936 -0.036073193 -0.000443058 0.010634666 -0.008212534 -0.008159570 -0.001778299 -0.008476430 0.000109300 0.012014965 -0.016684021 -0.004519355 -0.008367226 -0.011194518 0.008748931 0.011165643 0.000497178 -0.011438181 0.005541511 0.007201731 -0.000945397 0.004972967 -0.013908911 0.009988221 0.002642969 -0.013283514 -0.009259639 0.002183844 0.034775467 0.015933521 -0.008158418 0.036480894 -0.014346505 -0.008953825 -0.002835312 0.000451140 0.000349323 -0.007093456 -0.002792687 0.001445631 0.008465929 -0.005446725 -0.002156922 0.004536961 0.006017802 -0.000982900 -0.013290828 0.015460463 0.003711474 -0.015147367 -0.008837699 0.003743436 -0.024551294 -0.044807498 0.005550478 0.019538461 0.001404413 -0.004655114 0.003567406 -0.005608647 -0.003090627 0.005451308 0.008344719 -0.010144998 0.007514866 0.011616148 -0.006050070 0.005908696 -0.000648360 0.004204041 -0.002720797 -0.003857332 -0.000930571 -0.004144218 0.001449265 -0.004831407 -0.002206705 0.005775597 0.002070288 -0.000966849 -0.000242601 0.004683581 0.004716891 0.012221155 -0.006621763 0.001296644 -0.005145795 -0.002491906 -0.005531882 -0.004781505 0.000889485 -0.005052353 0.005708002 0.001651685 -0.005678560 0.002166641 0.001152532 -0.006763073 -0.001091742 0.001461630 0.006282941 -0.000630617 -0.001493480 0.006132034 0.001973961 -0.001422495 0.000200118 0.005987920 0.000041141 -0.002038970 -0.005617601 0.000447721 0.004056755 -0.004102692 -0.001070334 0.044807498 0.011107616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -905.487428143203 -905.487438817804 -0.000010674601 -905.487438753982 0.000000063822 -905.487438864450 -0.000000110468 -905.487438870063 -0.000000005613 -905.487438871792 -0.000000001729 -905.487438871895 -0.000000000103 -905.487438871884 0.000000000010 -905.487438872 8 9.009088700892e+02 -5.239849711703e+03 1.867777913913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.260994 -14.048077 -13.994576 -9.979211 -9.946657 -9.946381 -9.944093 -9.929468 -9.923738 -9.921898 -9.918180 -9.917810 -9.915150 -9.913693 -9.911089 -9.908758 -9.907674 -9.907562 -9.901176 -9.900622 -9.898557 -1.087547 -0.910044 -0.853520 -0.784134 -0.773752 -0.732132 -0.711771 -0.688663 -0.682365 -0.659391 -0.657757 -0.641464 -0.596142 -0.575116 -0.553284 -0.531689 -0.530079 -0.523770 -0.515203 -0.479281 -0.476111 -0.463646 -0.446568 -0.442115 -0.427329 -0.421057 -0.414712 -0.402667 -0.400465 -0.390446 -0.390111 -0.383104 -0.377082 -0.375969 -0.364402 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1.698402 1.948148 1.740660 1.773048 1.715212 1.753054 1.622575 1.337670 1.903449 1.633811 2.015797 2.051952 2.360129 1.797868 1.748966 2.336926 2.347728 2.349273 2.256594 2.177043 1.659429 2.159256 1.959856 2.033702 1.769812 2.210246 1.982511 2.081731 2.066004 1.962152 1.761090 1.988509 2.059696 2.590333 2.201650 2.920571 1.764845 2.716506 2.576007 2.675280 2.110002 2.333179 2.426707 2.724163 2.522313 2.280783 2.456276 2.361884 2.726037 2.629169 2.739749 2.956321 3.337045 2.919271 2.884985 2.894403 2.914383 2.892143 2.906356 2.933122 2.872854 3.062871 2.917984 2.961967 2.966774 2.908941 2.911784 2.620829 2.632177 2.814110 2.926854 2.703748 2.670726 2.748842 2.648808 2.697462 2.719116 2.796671 2.782747 2.742523 2.835550 2.799512 2.854376 2.847009 2.759424 2.914260 2.891151 3.061548 2.893277 2.890930 2.958293 4.162844 3.872239 6.415045 57.409814 57.405168 57.405410 57.408511 57.411086 57.407159 57.410949 57.401448 57.388604 57.411862 57.386671 57.401183 57.373916 57.399419 57.403894 57.393527 57.386074 57.381861 80.073059 80.071437 135.434472 9.009088700892D+02 PT10048.700S Fri May 5 20:18:59 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 F N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.176429 -0.046221 -0.195987 -0.386752 -0.369274 -0.452259 -0.471146 -0.394931 -0.475757 0.225890 0.227866 0.212358 0.178739 -0.328760 -0.375714 -0.578779 -0.402077 -0.398512 -0.231752 0.317642 -0.255920 0.234274 0.187617 0.188504 0.225417 0.234997 0.215638 0.215897 0.233258 0.208624 0.247755 0.241279 0.245193 0.244960 0.247722 0.258709 0.237793 0.250744 0.229778 0.229614 0.00000 -9.94638 -9.94409 -9.92947 -9.92374 -9.92190 -9.91818 -9.91781 -9.91515 -9.91369 -9.91109 -9.90876 -9.90767 -9.90756 -9.90118 -9.90062 -9.89856 -1.08755 -0.91004 -0.85352 -0.78413 -0.77375 -0.73213 -0.71177 -0.68866 -0.68236 -0.65939 -0.65776 -0.64146 -0.59614 -0.57512 -0.55328 -0.53169 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13098 0.86134 1.02466 0.91752 1.24498 1.27848 1.39343 0.42192 0.43433 0.50817 1.15944 0.83084 0.83488 0.74724 0.90209 1.07749 1.02437 0.06427 0.23612 0.20101 1.15911 0.83106 0.81370 0.73862 0.97726 0.96284 1.16191 0.10040 0.08358 0.39968 1.17437 0.81420 0.73434 0.61949 0.83306 0.93894 0.84794 0.06502 0.22865 0.10433 1.17436 0.81422 0.73287 0.62666 0.87248 0.82834 0.91941 0.08627 0.11855 0.19205 1.17431 0.81423 0.72655 0.61903 0.88146 0.88996 0.88275 0.13319 0.16206 0.15940 1.17431 0.81425 0.72532 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0.237838 0.236541 0.240567 0.242782 0.262273 0.235967 0.250564 0.223125 0.224577 0.00000 -1.69693115e+00 -3.96472186e-01 1.09935207e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3132 -1.0077 0.0279 4.4294 -119.7844 -122.3934 -126.8193 -13.4772 -0.7244 3.1892 3.2146 0.6057 -3.8202 -13.4772 -0.7244 3.1892 -3.4075 -37.1543 1.1261 -19.2958 -42.8390 -19.1324 0.4302 6.3627 4.0692 6.3727 -7143.7330 -2881.4227 -369.7106 -294.8402 -5.7448 -160.1459 -21.4847 -6.7174 -69.7135 -1879.6844 -1295.3852 -612.5920 22.3973 0.3406 13.3960 0 -905.4874389 5.426E-9 1.084E-5 2.3899649,0.4502962,-2.8402612,-10.0199498,-0.5385582,2.371112 C01 [X(C18H19F1N2)] -1.6969312 -0.3964722 0.0109935 @ -0.000016823 -0.000013678 0.000001668 0.000010069 0.000023803 -0.000043118 -0.000018990 0.000004072 0.000028357 0.000014350 -0.000013914 0.000040067 -0.000021333 -0.000011243 0.000004020 0.000013543 0.000015562 0.000028873 -0.000002151 -0.000015726 -0.000008652 -0.000031107 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0.000001936 -0.000001950 -0.000000898 -0.000001638 0.000002351 -0.000000204 -0.000002793 0.000002448 0.000001416 -0.000003936 0.000000098 0.000002282 0.000000599 -0.000000034 -0.000001797 -0.000001915 0.000000805 -0.000001416 -0.000003134 263.20440319999983 AuxInfo=1/0/N:21,19,6,7,17,15,18,14,4,5,8,9,16,20,13,12,11,10,1,2,3/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40FNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s3s8;s3;s3;s10;s11s12;s10;s11;s12;s13;s14;s15;s1s16s18;s17s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000038976 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H19FN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.20440319999983 0 1 AuxInfo=1/0/N:21,19,6,7,17,15,18,14,4,5,8,9,16,20,13,12,11,10,1,2,3/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40FNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s3s8;s3;s3;s10;s11s12;s10;s11;s12;s13;s14;s15;s1s16s18;s17s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21872.inp" -scrdir="/scratch/" chk=000038976-Freq.chk nprocshared=8 mem=31GB #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 000038976 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 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000138 0.000031 0.136307 0.027244 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.752276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.6754593163 248 580 248 75 75 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 40 40 40 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 0 263.20440319999983 AuxInfo=1/0/N:21,19,6,7,17,15,18,14,4,5,8,9,16,20,13,12,11,10,1,2,3/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40FNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s3s8;s3;s3;s10;s11s12;s10;s11;s12;s13;s14;s15;s1s16s18;s17s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.572944 0.000000 5.575752 3.796827 0.000000 9.551875 1.487410 4.980131 0.000000 8.646046 1.490647 4.470594 2.369486 0.000000 10.700846 2.369107 6.161971 1.543479 2.478672 0.000000 10.139860 2.417201 5.948702 2.449069 1.558710 1.564204 0.000000 7.297726 1.471897 2.508795 2.490698 2.501745 3.742175 3.768143 0.000000 6.674315 2.493722 1.465654 3.841279 3.117561 4.849171 4.561507 1.549430 0.000000 4.184738 4.737292 1.408841 5.879837 5.139309 7.056862 6.679345 3.416355 2.560074 0.000000 5.998569 4.664614 1.408181 5.682115 5.597140 6.955646 6.978080 3.384735 2.554694 2.287136 0.000000 3.697131 5.943497 2.317792 6.985638 6.504767 8.267651 8.023543 4.537772 3.738508 1.440461 2.323181 0.000000 5.043289 5.906768 2.318358 6.880517 6.741022 8.212688 8.183712 4.522742 3.736542 2.325864 1.439127 1.456144 0.000000 3.715161 4.981894 2.550291 6.120703 4.992776 7.146723 6.524138 3.851783 3.166014 1.412156 3.669788 2.491913 3.676723 0.000000 7.370539 4.827594 2.548770 5.695181 5.974027 6.924141 7.175526 3.788924 3.154900 3.669673 1.412391 3.674467 2.490415 5.016059 0.000000 2.420058 7.122787 3.648694 8.130784 7.538709 9.402519 9.069141 5.725423 4.994249 2.470302 3.723771 1.414649 2.636326 2.886912 5.037108 0.000000 5.778795 7.046508 3.646868 7.913933 8.004821 9.284386 9.393017 5.693586 4.987053 3.726918 2.465846 2.639393 1.414274 5.040715 2.879505 3.404616 0.000000 2.421471 6.330972 3.778184 7.391254 6.270696 8.425894 7.766428 5.183850 4.563695 2.421823 4.663096 2.835626 4.260904 1.411187 6.067947 2.484512 5.460806 0.000000 7.860656 6.164663 3.772239 6.906211 7.364001 8.167526 8.526718 5.118454 4.551915 4.656007 2.415664 4.248748 2.823102 6.060989 1.411459 5.444388 2.463260 6.934922 0.000000 1.415742 7.238811 4.160888 8.261604 7.391732 9.426335 8.910927 5.943265 5.273433 2.769264 4.646184 2.402352 3.825984 2.438039 6.039663 1.401316 4.765571 1.413954 6.643202 0.000000 7.176770 7.147140 4.199688 7.916750 8.266058 9.256292 9.536044 5.930996 5.305020 4.683823 2.808566 3.855386 2.433998 6.076205 2.472802 4.782859 1.410550 6.685740 1.423955 6.114336 0.000000 9.956161 2.141669 5.142362 1.104537 3.341094 2.225467 3.414624 2.827696 4.142082 6.174407 5.578213 7.123310 6.802807 6.635114 5.352127 8.336605 7.680828 7.913480 6.432000 8.639033 7.511145 0.000000 9.231066 2.169906 5.201552 1.120453 2.768451 2.199526 2.911036 2.744394 4.240687 5.886872 5.959325 6.963104 7.002025 5.993166 6.147339 7.983499 8.058517 7.144198 7.323462 8.019188 8.192104 1.799997 0.000000 8.005266 2.160954 4.504270 2.842055 1.120712 3.140217 2.211514 2.678707 3.367316 4.882990 5.741988 6.264783 6.712517 4.491673 6.338423 7.143997 8.034645 5.643777 7.715091 6.835532 8.464380 3.876003 2.795665 0.000000 8.510576 2.148404 4.333645 3.320679 1.104562 3.332874 2.227239 2.915340 2.954079 4.993123 5.505787 6.387506 6.650433 4.817525 5.915337 7.418584 7.935982 6.108461 7.323816 7.252503 8.218342 4.170229 3.832906 1.796762 0.000000 11.363819 2.807147 6.483305 2.178304 3.100885 1.103461 2.204058 4.204717 5.136340 7.525998 7.145899 8.694130 8.487332 7.752361 6.916934 9.912901 9.479642 9.090058 8.107921 10.041550 9.303974 2.435378 3.082277 3.975430 3.711709 0.000000 11.369368 3.332398 7.074408 2.210097 3.348023 1.103611 2.234542 4.591856 5.822475 7.894577 7.859964 9.086249 9.066887 7.916460 7.839196 10.167511 10.122226 9.130493 9.040419 10.143023 10.102577 2.759194 2.438414 3.774504 4.270755 1.787186 0.000000 10.316593 3.252055 6.615794 3.105721 2.202609 2.221180 1.103937 4.446571 5.304401 7.172888 7.729262 8.540737 8.844230 6.828645 8.049212 9.473451 10.098911 7.958146 9.406968 9.173389 10.341973 4.136589 3.207936 2.343629 2.884713 3.031914 2.410036 0.000000 10.778977 3.089522 6.449589 3.299447 2.215203 2.211939 1.102943 4.472090 5.002529 7.245101 7.455536 8.602923 8.716576 7.108337 7.568601 9.682192 9.912065 8.374970 8.918858 9.535717 9.993334 4.117427 3.935662 3.023539 2.394142 2.357784 2.878978 1.778948 0.000000 6.671936 2.161986 2.766462 2.881836 2.754146 4.139731 4.041302 1.121395 2.189209 3.217785 3.776899 4.361427 4.638128 3.364046 4.459619 5.358162 5.872921 4.568001 5.718210 5.395434 6.322350 3.382754 2.689018 2.451612 3.292000 4.824618 4.819923 4.465589 4.894035 0.000000 7.640099 2.103308 2.727322 2.642996 3.427878 4.077855 4.476794 1.105994 2.170553 3.762091 3.142081 4.602784 4.296587 4.476726 3.263025 5.852011 5.275837 5.738898 4.464090 6.285338 5.335339 2.535062 2.900710 3.669892 3.906334 4.417133 4.853033 5.199169 5.184844 1.792129 0.000000 7.541661 2.692010 2.108861 4.021309 3.442864 4.883048 4.700076 2.172744 1.104495 3.391350 2.730655 4.386245 4.082550 4.134811 2.865810 5.717770 5.161167 5.511215 4.253299 6.133865 5.219437 4.156982 4.665756 3.991199 3.140040 4.927864 5.931218 5.596659 4.948587 3.096660 2.519761 0.000000 6.511846 2.780938 2.097057 4.225385 2.833841 4.989766 4.350196 2.193678 1.104652 2.715030 3.383367 4.069494 4.377091 2.851201 4.129814 5.152122 5.707660 4.238375 5.504854 5.167931 6.167170 4.754855 4.578920 2.967769 2.392588 5.347505 5.960221 4.987178 4.705412 2.538617 3.092530 1.775452 0.000000 4.594759 4.406987 2.887944 5.569949 4.152456 6.430747 5.651342 3.528045 2.965765 2.195913 4.213478 3.491373 4.519521 1.094201 5.436148 3.981051 5.922798 2.175688 6.626479 3.432231 6.834530 6.229480 5.455669 3.585418 3.945260 7.077535 7.187242 5.888796 6.211606 3.017603 4.368050 3.955018 2.359116 0.000000 8.170980 4.208585 2.884899 5.036565 5.418072 6.150328 6.479301 3.450494 2.950267 4.211876 2.196014 4.516869 3.490189 5.434627 1.094985 5.919770 3.974439 6.630659 2.182911 6.795390 3.464930 4.635828 5.647008 5.948284 5.368234 6.023286 7.091746 7.424956 6.795206 4.332256 2.916024 2.369613 3.949996 5.650913 0.000000 2.645716 8.074189 4.522255 9.035474 8.571983 10.355961 10.093961 6.646769 5.931658 3.479661 4.318501 2.204501 3.005170 3.979930 5.495553 1.093585 3.313891 3.464974 5.635258 2.170289 4.721940 9.159855 8.881875 8.197790 8.464457 10.839895 11.112594 10.517478 10.712432 6.310207 6.654996 6.578103 6.168374 5.073918 6.475089 0.000000 5.466814 8.006016 4.504634 8.861882 8.906341 10.255791 10.327466 6.610668 5.912508 4.297745 3.466035 2.980683 2.186296 5.472586 3.975215 3.280928 1.095740 5.622717 3.457096 4.681391 2.180136 8.656574 8.927108 8.848152 8.836074 10.500638 11.067649 10.982158 10.875889 6.668823 6.226337 6.168148 6.550811 6.452922 5.070120 2.841707 0.000000 2.624857 6.842310 4.716748 7.864207 6.566418 8.782689 7.990983 5.834375 5.306848 3.428131 5.703572 3.928445 5.354098 2.189519 7.096956 3.455518 6.548156 1.093778 8.009215 2.170551 7.779510 8.495137 7.545397 5.820359 6.396601 9.514960 9.425837 8.046149 8.592709 5.124456 6.495188 6.278943 4.818425 2.527691 7.597679 4.337801 6.671382 0.000000 8.954152 6.613625 4.696558 7.237404 7.887370 8.428051 8.919503 5.735657 5.271946 5.688775 3.412063 5.342689 3.918823 7.081325 2.169015 6.536487 3.447982 8.004949 1.095866 7.738648 2.181259 6.632528 7.743285 8.348560 7.865332 8.240974 9.283135 9.855362 9.251290 6.442278 4.994061 4.806328 6.253368 7.580846 2.504472 6.693857 4.351713 9.072222 0.000000 7.881311 8.165717 5.294122 8.868771 9.324002 10.213191 10.560981 6.974397 6.388202 5.727700 3.903557 4.789658 3.429498 7.103125 3.454752 5.553605 2.174710 7.622804 2.181395 6.930572 1.095184 8.389675 9.143166 9.537071 9.286798 10.219965 11.038305 11.380408 11.010417 7.365855 6.317823 6.257105 7.256509 7.897295 4.355983 5.310269 2.510474 8.713333 2.498683 0.000000 C18H19FN2 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 0 263.20440319999983 AuxInfo=1/0/N:21,19,6,7,17,15,18,14,4,5,8,9,16,20,13,12,11,10,1,2,3/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40FNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s2;s3s8;s3;s3;s10;s11s12;s10;s11;s12;s13;s14;s15;s1s16s18;s17s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4113809 0.1752801 0.1275904 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= 13530 NPrTT= 69133 LenC2= 11668 LenP2D= 37204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.36D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 238 238 238 238 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -905.197663956539 -905.276865809678 -0.079201853139 -905.447379094909 -0.170513285230 -905.457589384448 -0.010210289540 -905.485121641490 -0.027532257041 -905.487229617764 -0.002107976275 -905.487346086939 -0.000116469175 -905.487361860855 -0.000015773916 -905.487422474161 -0.000060613306 -905.487422502119 -0.000000027958 -905.487422824286 -0.000000322167 -905.487422968286 -0.000000144000 -905.487422989265 -0.000000020978 -905.487422990295 -0.000000001030 -905.487422990338 -0.000000000043 -905.487422990365 -0.000000000027 -905.487422990 16 9.009089349947e+02 -5.239849826559e+03 1.867778009257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605152. IVT= 207026 IEndB= 207026 NGot= 4160749568 MDV= 3683863417 LenX= 3683863417 LenY= 3683801472 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409963. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 7.00D+02 1.82D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.47D+02 2.30D+00. 120 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 7.49D-01 7.92D-02. 120 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 3.90D-04 1.58D-03. 76 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 7.44D-08 2.05D-05. 8 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 5.91D-12 2.70D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.64D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 566 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.235 -3.771 276.121 18.214 5.228 115.947 425.908 -17.299 558.165 58.313 8.052 194.783 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2598S Fri May 5 20:24:37 2017 -24.26099 -14.04808 -13.99456 -9.97921 -9.94665 -9.94638 -9.94410 -9.92946 -9.92374 -9.92189 -9.91818 -9.91781 -9.91515 -9.91369 -9.91109 -9.90876 -9.90768 -9.90756 -9.90118 -9.90062 -9.89855 -1.08755 -0.91004 -0.85352 -0.78413 -0.77375 -0.73213 -0.71177 -0.68866 -0.68237 -0.65939 -0.65776 -0.64146 -0.59614 -0.57511 -0.55328 -0.53169 -0.53008 -0.52377 -0.51520 -0.47928 -0.47611 -0.46364 -0.44657 -0.44211 -0.42733 -0.42106 -0.41471 -0.40267 -0.40046 -0.39045 -0.39011 -0.38310 -0.37708 -0.37597 -0.36440 -0.35919 -0.34927 -0.33714 -0.33224 -0.32749 -0.32002 -0.31546 -0.31115 -0.30790 -0.30576 -0.29876 -0.29496 -0.28354 -0.27556 -0.25665 -0.22765 -0.19903 -0.18068 -0.17037 -0.06605 -0.03255 -0.01174 -0.00141 0.05036 0.05925 0.06994 0.08119 0.08909 0.09376 0.09558 0.09931 0.10298 0.10798 0.11352 0.11906 0.12256 0.13013 0.13162 0.13245 0.14012 0.14432 0.14930 0.15555 0.16041 0.16398 0.17245 0.18002 0.18413 0.18909 0.19578 0.20156 0.21130 0.21717 0.22133 0.22413 0.23750 0.24425 0.24488 0.25323 0.26568 0.26862 0.26932 0.27033 0.27545 0.28418 0.28566 0.29103 0.29338 0.29901 0.30320 0.31242 0.31954 0.32165 0.32592 0.33327 0.34082 0.34953 0.35432 0.35688 0.36050 0.36682 0.37102 0.37380 0.37641 0.38104 0.38233 0.38711 0.39809 0.40478 0.40741 0.41114 0.42059 0.43266 0.43400 0.43761 0.43982 0.44439 0.44858 0.45556 0.46256 0.47934 0.48378 0.50050 0.50580 0.50611 0.53152 0.53915 0.54551 0.56487 0.58255 0.59075 0.59881 0.60600 0.61527 0.64155 0.64287 0.64782 0.68192 0.69708 0.71161 0.72822 0.74452 0.78502 0.79714 0.82897 0.85095 0.85546 0.88138 0.89642 0.90435 0.90666 0.91498 0.93031 0.93818 0.94375 0.95458 0.96796 0.97564 0.98135 0.98931 0.99699 1.00576 1.01749 1.03327 1.04090 1.05444 1.07080 1.09442 1.11129 1.11966 1.13940 1.14337 1.14757 1.16294 1.18023 1.18460 1.19325 1.21557 1.21893 1.24930 1.26382 1.27869 1.28657 1.34523 1.36368 1.42060 1.46774 1.50816 1.52279 1.60029 1.94827 22.25759 22.43740 22.47989 22.51294 22.54702 22.56903 22.58058 22.58170 22.60533 22.61945 22.63657 22.65843 22.67279 22.68156 22.69502 22.72932 22.77237 22.81127 31.53429 31.56004 53.00419 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 F N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.215824 -0.077823 -0.228253 -0.360123 -0.365183 -0.443003 -0.450048 -0.375783 -0.457064 0.219657 0.227165 0.212711 0.182787 -0.321285 -0.363331 -0.553628 -0.388440 -0.383548 -0.227225 0.327949 -0.253837 0.230644 0.180739 0.185353 0.218496 0.230605 0.208597 0.218105 0.226558 0.199982 0.240789 0.237812 0.236556 0.240594 0.242792 0.262266 0.235978 0.250565 0.223130 0.224570 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 F N N C C C C C C C C C C C C C C C C C C -0.215824 -0.077823 -0.228253 0.051261 0.038665 -0.003802 -0.005386 0.064988 0.017304 0.219657 0.227165 0.212711 0.182787 -0.080691 -0.120539 -0.291362 -0.152462 -0.132983 -0.004096 0.327949 -0.029267 0.00000 -1.70979530e+00 3.36393749e-01 -2.11662792e-02 2.44234982e+02 -3.77140373e+00 2.76121245e+02 1.82139923e+01 5.22841990e+00 1.15946809e+02 -9.7064 -2.6762 -0.0005 -0.0005 0.0000 4.5569 14.3862 24.2800 37.1215 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6939 23.7884 37.0875 40.5104 81.3987 98.8354 118.2845 124.7511 158.2772 197.9784 221.2747 253.6146 268.9178 305.6707 331.3750 356.6233 370.4382 393.4537 410.8324 425.8695 448.7784 506.5874 555.4202 565.7894 579.3793 598.3992 616.2742 625.3510 643.4758 707.0689 724.4414 729.2222 752.6066 767.6045 774.2460 784.1994 792.6152 839.9645 854.5453 857.8953 865.9626 870.6591 872.4495 902.5277 918.5467 937.3352 958.2474 966.7435 974.3363 1002.0821 1019.3359 1033.9134 1057.4183 1064.2921 1081.2291 1096.5370 1119.9989 1130.1304 1142.5220 1147.6320 1149.9522 1169.6047 1187.5179 1198.6111 1209.8671 1223.4358 1231.9130 1243.3683 1253.0463 1275.4216 1288.8129 1291.9410 1300.3677 1308.4966 1332.5355 1339.0040 1349.1242 1353.3021 1387.4686 1403.8449 1407.3204 1439.4920 1457.7861 1465.5392 1467.6341 1479.0495 1479.3287 1480.0222 1487.7586 1492.7873 1498.0567 1583.1255 1592.0461 1612.9435 1640.0236 2839.4165 2841.6374 2858.5751 3011.1475 3013.8257 3023.1324 3028.9139 3029.3662 3043.4004 3070.3678 3074.2313 3094.1707 3127.2473 3135.5207 3147.0035 3149.1760 3165.3264 3168.8875 3177.2393 2.5424 3.3813 3.8490 2.3369 3.0799 5.2914 3.8556 4.4697 4.9742 4.4095 2.3235 5.7519 2.3749 4.9699 2.2987 5.2025 5.1910 7.1702 4.8942 3.2653 2.8503 6.1994 4.5269 3.7579 4.2546 3.6997 2.9429 5.2049 4.7669 5.1955 4.0681 3.4599 1.7133 2.3871 1.4417 1.3457 1.5703 2.0925 1.4348 3.2788 2.2943 1.5801 4.0066 2.5695 1.3334 1.3904 2.0124 1.5672 1.3078 3.1861 1.9860 4.2483 3.9648 2.4101 2.1249 1.5534 1.6750 1.4683 2.3027 1.9798 2.1247 1.1331 1.3194 1.3420 1.6250 1.8397 2.0108 1.2383 1.5793 1.3952 1.4575 1.3623 1.2865 1.2991 1.5738 1.8257 1.4974 3.0076 1.4088 6.1214 3.5064 3.9758 2.7463 1.0937 1.1362 1.0990 1.0969 3.7512 2.1284 1.5299 1.0978 7.3288 7.4095 7.5769 7.8396 1.0714 1.0717 1.0703 1.0622 1.0598 1.0698 1.0866 1.0825 1.0866 1.1043 1.1041 1.1056 1.0849 1.0894 1.0892 1.0950 1.1001 1.0932 1.0959 0.0002 0.0011 0.0031 0.0023 0.0120 0.0305 0.0318 0.0410 0.0734 0.1018 0.0670 0.2180 0.1012 0.2736 0.1487 0.3898 0.4197 0.6540 0.4867 0.3489 0.3382 0.9374 0.8228 0.7088 0.8415 0.7805 0.6585 1.1993 1.1629 1.5304 1.2579 1.0840 0.5718 0.8287 0.5092 0.4876 0.5812 0.8699 0.6173 1.4218 1.0137 0.7057 1.7968 1.2332 0.6629 0.7198 1.0887 0.8630 0.7315 1.8850 1.2158 2.6757 2.6120 1.6085 1.4636 1.1004 1.2379 1.1049 1.7710 1.5363 1.6554 0.9132 1.0962 1.1360 1.4015 1.6224 1.7980 1.1279 1.4610 1.3372 1.4264 1.3397 1.2817 1.3105 1.6464 1.9287 1.6058 3.2453 1.5978 7.1079 4.0916 4.8539 3.4387 1.3840 1.4419 1.4165 1.4143 4.8412 2.7757 2.0087 1.4515 10.8222 11.0650 11.6139 12.4235 5.0892 5.0988 5.1530 5.6746 5.6719 5.7608 5.8736 5.8528 5.9297 6.1335 6.1481 6.2362 6.2515 6.3102 6.3554 6.3980 6.4940 6.4679 6.5181 0.0275 0.1697 0.2354 0.3872 0.3759 0.2099 0.5201 0.5676 0.3489 1.0773 2.9633 1.7274 0.2631 0.2763 6.9193 3.5271 0.7936 0.3509 9.3548 4.6519 0.0318 4.5169 12.8918 3.6014 1.6399 7.5394 5.1178 3.1385 3.5137 14.2123 4.9801 8.0802 64.2830 11.9362 2.0437 5.5571 59.9419 13.5610 0.9759 22.1319 20.2752 28.3861 9.9890 6.2701 0.0903 2.0564 0.6285 3.3721 0.0112 2.1212 11.0302 5.9540 9.1110 2.6135 15.6968 0.2596 20.3459 20.4731 14.0162 96.2754 21.4550 6.8544 4.8516 8.2722 16.1571 4.8424 4.6046 3.0402 11.8550 12.0264 22.3084 2.0676 5.8426 12.1651 6.1765 39.9690 4.1436 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