Gaussian 09 GINC-KIMIK2035 CBGUSER 000052813 EM64L-G09RevD.01 18-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 315.6910999999998 0 1 AuxInfo=1/0/N:23,24,18,20,19,21,12,14,13,15,10,11,16,17,5,6,7,22,8,9,4,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:43ClNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s2;s3;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s1s16s17;s18s20;s19s21;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16983.inp" -scrdir="/scratch/" chk=000052813.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 000052813 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 35 14 14 12 12 12 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 34.9688527 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 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 3 2 2 0 0 0 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 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 R45 R46 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 24 22 4 5 8 4 6 9 7 25 6 26 27 28 29 10 11 12 14 13 15 16 30 17 31 18 32 19 33 20 34 21 35 22 36 22 37 23 38 24 39 23 40 24 41 42 43 1.7208 1.4712 1.4586 1.38 1.4718 1.4618 1.3827 1.5231 1.0968 1.5306 1.0957 1.0961 1.0956 1.0967 1.3938 1.3939 1.4216 1.4214 1.4187 1.4186 1.3948 1.0855 1.3949 1.0857 1.3948 1.0879 1.3949 1.0873 1.3949 1.0875 1.3949 1.0858 1.3951 1.0869 1.395 1.087 1.3948 1.0861 1.3948 1.0861 1.3949 1.086 1.3949 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 2 2 2 3 3 7 2 2 2 6 6 26 3 3 3 5 5 28 4 4 10 2 2 12 3 3 13 7 7 16 7 7 17 8 8 18 9 9 19 8 8 20 9 9 21 10 10 22 11 11 22 12 12 23 13 13 24 14 14 23 15 15 24 1 1 16 18 18 20 19 19 21 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 8 8 8 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 22 22 22 23 23 23 24 24 24 5 8 8 6 9 9 3 7 25 7 25 25 6 26 27 26 27 27 5 28 29 28 29 29 10 11 11 12 14 14 13 15 15 16 30 30 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 22 36 36 22 37 37 23 38 38 24 39 39 23 40 40 24 41 41 16 17 17 20 42 42 21 43 43 110.7689 126.0469 123.0964 110.9913 125.817 122.3674 104.8091 110.9007 110.3385 111.1072 108.547 110.9497 105.1002 112.3514 110.1603 110.6623 109.8499 108.6766 105.7 112.2138 110.3323 110.5867 109.0253 108.9167 119.932 119.9222 120.1457 121.8115 121.8005 116.388 121.625 121.6142 116.7608 119.9315 121.1148 118.945 119.9329 122.3482 117.7044 121.8056 120.1618 118.031 121.6174 121.0566 117.3259 121.8056 120.3072 117.8775 121.6189 121.438 116.9348 120.0015 119.1974 120.8007 119.9935 119.22 120.7858 120.0004 120.0245 119.975 120.0018 120.0358 119.9624 119.9983 120.0195 119.9817 119.9993 120.0353 119.965 120.006 119.9991 119.9949 120.0021 119.9962 120.0017 120.0019 120.0008 119.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 6 6 6 9 9 9 4 4 4 9 9 9 4 4 6 6 2 2 3 3 25 25 2 2 2 26 26 26 27 27 27 4 4 11 11 4 4 10 10 2 2 14 14 2 2 12 12 3 3 15 15 3 3 13 13 7 7 30 30 7 7 31 31 8 8 32 32 9 9 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 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 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 20 20 20 20 21 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 3 7 25 3 7 25 6 26 27 6 26 27 12 14 12 14 2 7 25 2 7 25 5 28 29 5 28 29 13 15 13 15 10 11 10 11 10 11 3 28 29 3 28 29 3 28 29 16 30 16 30 17 31 17 31 18 32 18 32 20 34 20 34 19 33 19 33 21 35 21 35 22 36 22 36 22 37 22 37 23 38 23 38 24 39 24 39 23 40 23 40 24 41 24 41 1 17 1 17 1 16 1 16 20 42 20 42 21 43 21 43 18 42 18 42 19 43 19 43 12.7435 -107.2356 129.4157 -170.5943 69.4266 -53.9221 -16.8437 -137.249 101.4324 166.3776 45.9723 -75.3464 -146.2767 33.7436 29.9974 -149.9823 -3.1949 116.6464 -121.0932 166.5499 -73.6088 48.6516 -6.7929 -127.4116 110.9353 -176.9515 62.4298 -59.2234 -168.659 11.3713 -0.0086 -179.9782 -90.0508 90.0115 153.8014 -26.1363 32.9456 -146.9921 14.0948 135.7687 -104.5063 135.6097 -102.7164 17.0085 -104.3904 17.2835 137.0085 -179.9434 -1.0303 -0.0059 178.9072 179.9503 -1.467 0.0128 178.5954 -179.9656 0.499 0.0152 -179.5202 179.9751 1.1313 -0.0057 -178.8494 -179.9606 -0.0951 0.0105 179.876 179.9708 -1.1148 -0.0003 178.9141 -0.0075 179.7702 -178.9441 0.8336 -0.0063 179.7048 -178.6539 1.0572 -0.0175 -179.9014 179.5274 -0.3565 -0.0193 179.9746 -179.8896 0.1042 -0.0015 -179.7443 178.8692 -0.8736 -0.0011 179.765 -178.9622 0.8039 179.9844 0.0139 0.2103 -179.7602 -179.9775 -0.007 0.3161 -179.7135 0.0096 179.9708 179.8936 -0.1452 0.0176 -179.9413 -179.9763 0.0648 -0.0003 -179.9615 179.7426 -0.2186 -0.0076 179.9513 -179.7738 0.1851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 258 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= 17391 NPrTT= 88131 LenC2= 15138 LenP2D= 47806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.93D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00235 0.00408 0.00764 0.00982 0.01333 0.01612 0.01848 0.01880 0.01906 0.01936 0.01971 0.01981 0.01990 0.02015 0.02094 0.02109 0.02127 0.02143 0.02154 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02161 0.02163 0.02172 0.02199 0.02207 0.02320 0.03746 0.04468 0.05754 0.05789 0.06119 0.06373 0.07479 0.08081 0.08195 0.08548 0.10702 0.14193 0.15686 0.15812 0.15890 0.15996 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16014 0.16055 0.16069 0.16098 0.20830 0.21423 0.21952 0.21998 0.22006 0.22030 0.22057 0.22426 0.23290 0.23445 0.23645 0.24079 0.24629 0.24995 0.25365 0.27622 0.28009 0.29497 0.30182 0.31888 0.33388 0.34033 0.34073 0.34163 0.34204 0.34262 0.34637 0.35128 0.35167 0.35170 0.35202 0.35267 0.35270 0.35272 0.35274 0.35282 0.35289 0.35313 0.35338 0.35452 0.35728 0.37042 0.37557 0.39973 0.40267 0.41070 0.41408 0.42286 0.42506 0.44122 0.44388 0.45236 0.45544 0.46209 0.46456 0.46489 0.46492 0.46524 0.46567 0.46703 0.47707 0.49132 0.50228 RFO step: Lambda=-4.82259288D-09. 1 2 0.00044337 0.00000011 0.00000025 0.00000025 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 R45 R46 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 3.44814 2.80240 2.77667 2.64983 2.79149 2.78565 2.65100 2.91394 2.10445 2.91503 2.08646 2.10186 2.09148 2.09927 2.67295 2.67734 2.69873 2.69839 2.69874 2.69922 2.67078 2.07268 2.66448 2.06966 2.66416 2.06844 2.66383 2.06790 2.66160 2.06659 2.66282 2.06663 2.65772 2.06657 2.66384 2.06706 2.67098 2.07165 2.67151 2.07173 2.67323 2.07162 2.67285 2.07160 2.06862 2.06876 1.93664 2.17539 2.15303 1.96538 2.14093 2.13318 1.78020 1.97277 1.91456 1.97017 1.92992 1.89436 1.79451 1.93059 1.96369 1.94268 1.94850 1.88417 1.80583 1.94453 1.94044 1.94967 1.93827 1.88552 2.10607 2.10345 2.07355 2.10158 2.12194 2.05926 2.10003 2.12063 2.06252 2.11414 2.09632 2.07268 2.11232 2.08612 2.08437 2.10630 2.09860 2.07816 2.10477 2.09953 2.07888 2.10609 2.09943 2.07745 2.10296 2.10025 2.07959 2.06882 2.11172 2.10264 2.07107 2.11189 2.10017 2.11182 2.07751 2.09380 2.11164 2.07782 2.09372 2.11275 2.07705 2.09338 2.11349 2.07641 2.09327 2.07900 2.07779 2.12634 2.07008 2.10677 2.10632 2.07097 2.10624 2.10597 0.35254 -1.76780 2.39875 -2.98727 1.17558 -0.94105 -0.50978 -2.58549 1.58890 2.82703 0.75131 -1.35749 -2.81739 0.35538 0.10222 -3.00820 -0.04222 2.07992 -2.07734 2.79189 -1.36916 0.75677 -0.25549 -2.35271 1.82619 -3.09116 1.09481 -1.00948 -2.93277 0.21181 -0.12777 3.01682 -1.85743 1.26769 2.41644 -0.74162 0.27058 -2.88748 0.44489 2.53860 -1.63828 2.51214 -1.67734 0.42897 -1.66422 0.42949 2.53579 3.11070 -0.04066 -0.01470 3.11712 -3.10876 0.06242 0.01667 -3.09534 -3.09756 0.06156 0.01396 -3.11011 3.10215 -0.01696 -0.00900 -3.12811 -3.14046 0.00428 -0.00177 -3.14021 -3.14032 0.03146 0.00421 -3.10720 0.00230 3.14135 -3.12965 0.00940 -0.00618 -3.13659 3.10586 -0.02456 -0.01040 -3.14101 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-0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00005 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00016 -0.00017 -0.00013 0.00028 0.00027 0.00031 -0.00016 -0.00020 -0.00025 -0.00058 -0.00062 -0.00068 0.00012 0.00004 0.00060 0.00053 0.00043 0.00038 0.00041 -0.00031 -0.00036 -0.00033 -0.00053 -0.00048 -0.00052 0.00021 0.00026 0.00022 0.00044 0.00049 -0.00036 -0.00031 0.00025 0.00014 0.00026 0.00016 0.00022 0.00011 0.00039 0.00033 0.00038 0.00041 0.00034 0.00040 0.00040 0.00034 0.00039 -0.00011 -0.00006 -0.00001 0.00004 0.00008 0.00007 -0.00002 -0.00003 -0.00006 -0.00001 0.00001 0.00007 0.00007 0.00011 0.00000 0.00003 0.00003 0.00002 -0.00001 -0.00003 -0.00003 0.00003 0.00002 0.00007 0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00006 -0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00005 -0.00003 0.00000 -0.00001 -0.00005 -0.00006 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 3.44817 2.80239 2.77665 2.64987 2.79151 2.78570 2.65107 2.91390 2.10446 2.91500 2.08646 2.10187 2.09148 2.09927 2.67299 2.67732 2.69873 2.69838 2.69873 2.69921 2.67076 2.07268 2.66449 2.06967 2.66416 2.06844 2.66383 2.06790 2.66161 2.06659 2.66282 2.06663 2.65774 2.06657 2.66383 2.06706 2.67098 2.07165 2.67151 2.07173 2.67323 2.07163 2.67285 2.07161 2.06862 2.06876 1.93664 2.17540 2.15310 1.96533 2.14083 2.13311 1.78020 1.97270 1.91457 1.97020 1.92994 1.89435 1.79446 1.93060 1.96374 1.94273 1.94842 1.88418 1.80578 1.94451 1.94046 1.94966 1.93829 1.88556 2.10599 2.10352 2.07355 2.10156 2.12192 2.05931 2.10002 2.12062 2.06254 2.11414 2.09628 2.07273 2.11231 2.08611 2.08439 2.10628 2.09858 2.07820 2.10475 2.09954 2.07889 2.10605 2.09944 2.07748 2.10295 2.10024 2.07960 2.06880 2.11176 2.10262 2.07107 2.11190 2.10015 2.11181 2.07753 2.09379 2.11165 2.07781 2.09373 2.11275 2.07705 2.09337 2.11349 2.07641 2.09327 2.07899 2.07779 2.12635 2.07009 2.10677 2.10631 2.07097 2.10624 2.10597 0.35238 -1.76797 2.39862 -2.98698 1.17585 -0.94075 -0.50993 -2.58569 1.58864 2.82645 0.75069 -1.35817 -2.81727 0.35542 0.10282 -3.00767 -0.04179 2.08029 -2.07693 2.79159 -1.36952 0.75644 -0.25602 -2.35319 1.82567 -3.09095 1.09507 -1.00926 -2.93233 0.21230 -0.12813 3.01650 -1.85718 1.26783 2.41670 -0.74147 0.27080 -2.88736 0.44529 2.53893 -1.63790 2.51255 -1.67699 0.42936 -1.66382 0.42983 2.53618 3.11059 -0.04072 -0.01471 3.11716 -3.10867 0.06249 0.01665 -3.09537 -3.09762 0.06155 0.01397 -3.11004 3.10222 -0.01686 -0.00900 -3.12808 -3.14043 0.00430 -0.00178 -3.14023 -3.14034 0.03149 0.00422 -3.10713 0.00233 3.14137 -3.12967 0.00937 -0.00615 -3.13657 3.10590 -0.02452 -0.01041 -3.14101 3.11381 -0.01679 -0.00229 -3.14064 3.13620 -0.00215 0.00033 -3.13677 3.11969 -0.01741 -0.00267 -3.13765 3.10904 -0.02594 3.13900 0.00863 -0.00006 -3.13042 -3.13712 -0.00675 -0.00662 3.12375 0.00145 -3.13487 3.13194 -0.00438 0.00389 -3.14117 -3.14098 -0.00286 0.00357 3.13990 3.14064 -0.00623 -0.00141 -3.13954 3.13350 -0.00462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001654 0.000443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.876629e-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 R44 R45 R46 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 24 22 4 5 8 4 6 9 7 25 6 26 27 28 29 10 11 12 14 13 15 16 30 17 31 18 32 19 33 20 34 21 35 22 36 22 37 23 38 24 39 23 40 24 41 42 43 1.8247 1.483 1.4694 1.4022 1.4772 1.4741 1.4028 1.542 1.1136 1.5426 1.1041 1.1123 1.1068 1.1109 1.4145 1.4168 1.4281 1.4279 1.4281 1.4284 1.4133 1.0968 1.41 1.0952 1.4098 1.0946 1.4096 1.0943 1.4085 1.0936 1.4091 1.0936 1.4064 1.0936 1.4096 1.0938 1.4134 1.0963 1.4137 1.0963 1.4146 1.0963 1.4144 1.0962 1.0947 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 2 2 2 3 3 7 2 2 2 6 6 26 3 3 3 5 5 28 4 4 10 2 2 12 3 3 13 7 7 16 7 7 17 8 8 18 9 9 19 8 8 20 9 9 21 10 10 22 11 11 22 12 12 23 13 13 24 14 14 23 15 15 24 1 1 16 18 18 20 19 19 21 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 8 8 8 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 22 22 22 23 23 23 24 24 24 5 8 8 6 9 9 3 7 25 7 25 25 6 26 27 26 27 27 5 28 29 28 29 29 10 11 11 12 14 14 13 15 15 16 30 30 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 22 36 36 22 37 37 23 38 38 24 39 39 23 40 40 24 41 41 16 17 17 20 42 42 21 43 43 110.9614 124.6409 123.3594 112.6079 122.6661 122.2221 101.9981 113.0311 109.6962 112.8823 110.5763 108.5386 102.8177 110.6145 112.511 111.3074 111.6409 107.955 103.4666 111.4136 111.1788 111.7076 111.0547 108.0326 120.6689 120.5191 118.8054 120.4115 121.5782 117.9872 120.3228 121.5031 118.1739 121.1312 120.1106 118.7559 121.0272 119.5258 119.4255 120.6821 120.2408 119.0697 120.5944 120.2943 119.1111 120.6699 120.2887 119.0291 120.4909 120.3353 119.1515 118.5344 120.9928 120.4726 118.6638 121.0024 120.3306 120.9984 119.0325 119.9661 120.9881 119.0501 119.9615 121.0515 119.006 119.942 121.0942 118.9695 119.9353 119.1179 119.0487 121.8302 118.6067 120.7093 120.6834 118.6579 120.6786 120.6632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 6 6 6 9 9 9 4 4 4 9 9 9 4 4 6 6 2 2 3 3 25 25 2 2 2 26 26 26 27 27 27 4 4 11 11 4 4 10 10 2 2 14 14 2 2 12 12 3 3 15 15 3 3 13 13 7 7 30 30 7 7 31 31 8 8 32 32 9 9 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 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 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 20 20 20 20 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 3 7 25 3 7 25 6 26 27 6 26 27 12 14 12 14 2 7 25 2 7 25 5 28 29 5 28 29 13 15 13 15 10 11 10 11 10 11 3 28 29 3 28 29 3 28 29 16 30 16 30 17 31 17 31 18 32 18 32 20 34 20 34 19 33 19 33 21 35 21 35 22 36 22 36 22 37 22 37 23 38 23 38 24 39 24 39 23 40 23 40 24 41 24 41 1 17 1 17 1 16 1 16 20 42 20 42 21 43 21 43 18 42 18 42 19 43 19 20.1991 -101.2876 137.4385 -171.1578 67.3555 -53.9185 -29.208 -148.1377 91.0371 161.9767 43.047 -77.7783 -161.4246 20.3616 5.8568 -172.357 -2.4189 119.1705 -119.0228 159.9635 -78.4471 43.3596 -14.6388 -134.8002 104.633 -177.1106 62.728 -57.8388 -168.0354 12.1361 -7.3207 172.8508 -106.4229 72.6334 138.4518 -42.4919 15.5033 -165.4404 25.4905 145.4511 -93.8667 143.9351 -96.1043 24.5779 -95.3526 24.608 145.2902 178.2301 -2.3298 -0.8422 178.598 -178.1186 3.5765 0.955 -177.3499 -177.4769 3.5272 0.7999 -178.196 177.7398 -0.972 -0.5158 -179.2276 -179.9354 0.2452 -0.1012 -179.9206 -179.927 1.8027 0.2409 -178.0294 0.1317 179.9859 -179.3159 0.5383 -0.3539 -179.7136 177.9527 -1.407 -0.5959 -179.9665 178.4116 -0.9589 -0.1306 -179.9454 179.691 -0.1239 0.02 -179.724 178.7479 -0.9962 -0.153 -179.7733 178.1376 -1.4827 179.8524 0.4962 -0.0026 -179.3589 -179.7434 -0.3867 -0.3793 178.9773 0.0831 -179.6162 179.4478 -0.2514 0.221 -179.9769 -179.9658 -0.1637 0.2039 179.9032 179.9456 -0.3551 -0.0796 -179.8816 179.5371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.6910999999998 AuxInfo=1/0/N:23,24,18,20,19,21,12,14,13,15,10,11,16,17,5,6,7,22,8,9,4,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:43ClNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s2;s3;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s1s16s17;s18s20;s19s21;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.699951 0.000000 6.703452 2.331890 0.000000 6.031753 1.471207 1.471842 0.000000 7.437774 1.458617 2.385497 2.411204 0.000000 7.601670 2.373511 1.461812 2.417582 1.530615 0.000000 4.508652 2.466393 2.469967 1.523102 3.382990 3.477502 0.000000 6.947479 1.379979 3.670841 2.541292 2.496027 3.695643 3.184886 0.000000 7.012347 3.666338 1.382701 2.541668 3.717075 2.492567 3.222261 4.953883 0.000000 4.000066 3.298063 3.724974 2.526063 4.490876 4.775603 1.393787 3.508491 4.346080 0.000000 3.999994 3.297672 2.814319 2.526034 3.724326 3.617884 1.393899 4.165685 3.384917 2.415977 0.000000 7.369890 2.448143 4.748472 3.772939 2.992660 4.458204 4.181021 1.421579 6.102765 4.470520 4.894289 0.000000 8.140033 4.718517 2.445755 3.826046 4.393711 2.909298 4.562059 6.057482 1.418688 5.743767 4.501948 7.110921 0.000000 7.211256 2.447839 4.386131 3.074552 3.750623 4.718147 3.650428 1.421380 5.477092 3.507151 4.888478 2.416053 6.678035 0.000000 6.536005 4.394669 2.445530 2.997129 4.811719 3.798510 3.262020 5.511479 1.418578 4.032299 3.540059 6.768629 2.416068 5.749863 0.000000 2.703453 4.525373 4.846328 3.809903 5.598070 5.877001 2.414157 4.658305 5.337236 1.394805 2.789763 5.383004 6.681956 4.675583 4.876555 0.000000 2.703268 4.525196 4.187219 3.810045 5.004139 4.982202 2.414390 5.171502 4.588740 2.789917 1.394942 5.739851 5.650329 5.784479 4.478281 2.416222 0.000000 7.981166 3.725351 6.052404 4.953335 4.366013 5.826235 5.248598 2.460942 7.377104 5.234207 6.038700 1.394762 8.432535 2.789788 7.934553 6.014679 6.726531 0.000000 8.744975 6.024075 3.722896 4.991970 5.783811 4.304181 5.574906 7.335342 2.456297 6.632876 5.457224 8.446343 1.394922 7.836020 2.789819 7.459001 6.436164 9.747066 0.000000 7.834788 3.725210 5.772576 4.444518 4.916710 6.027563 4.836554 2.460859 6.868592 4.439687 6.033965 2.789735 8.070947 1.394867 7.085514 5.390685 6.764586 2.416033 9.223318 0.000000 7.275747 5.773922 3.722753 4.389082 6.107402 4.948789 4.572607 6.891335 2.456232 5.221544 4.695424 8.160267 2.789801 7.061705 1.394936 5.896646 5.436432 9.319594 2.415996 8.374578 0.000000 1.720819 5.027916 5.031586 4.310935 5.811702 5.962238 2.787833 5.377542 5.437995 2.416144 2.416070 5.954586 6.642148 5.695798 5.067576 1.395098 1.394987 6.715731 7.372486 6.487273 5.993136 0.000000 8.199520 4.221395 6.482220 5.224458 5.164416 6.494096 5.522971 2.841417 7.706425 5.221034 6.533975 2.415868 8.854138 2.416012 8.071715 6.018062 7.186959 1.394837 10.093092 1.394928 9.414200 6.958018 0.000000 8.355535 6.467288 4.218798 5.218451 6.515338 5.151567 5.579259 7.694495 2.836098 6.413455 5.538214 8.907994 2.415990 8.002383 2.416085 7.120305 6.343488 10.142880 1.394798 9.357633 1.394929 7.089064 10.343365 0.000000 6.504752 2.118718 2.096695 1.096759 3.211513 3.147321 2.171928 2.837317 2.777420 2.692103 3.376236 4.228472 4.076655 2.863043 2.908877 4.058869 4.541793 5.238276 5.090882 4.213916 4.214182 4.813119 5.232432 5.146527 0.000000 8.466221 2.131559 3.231461 3.272891 1.095660 2.174113 4.385753 2.765080 4.481520 5.392373 4.814950 3.028743 4.991033 3.948895 5.631443 6.549661 6.083144 4.273970 6.370920 4.968745 6.884107 6.845619 5.101435 7.199151 3.863417 0.000000 7.075550 2.105022 3.007839 3.012098 1.096124 2.164174 3.542869 2.915678 4.299478 4.654485 3.553268 3.007862 4.940879 4.299208 5.365944 5.555700 4.671940 4.372822 6.315256 5.343973 6.653111 5.563046 5.373720 7.057470 3.973609 1.780766 0.000000 7.629181 3.221148 2.132652 3.222785 2.173111 1.095595 3.948894 4.518379 2.853228 5.323796 3.688278 5.090467 2.946058 5.650529 4.189086 6.254795 4.937906 6.482305 4.272284 6.930878 5.207855 6.094539 7.285780 5.241500 4.070030 2.804850 2.308830 0.000000 8.624868 2.988977 2.110407 3.094086 2.154075 1.096728 4.367281 4.189685 2.804435 5.589865 4.645151 4.978662 2.881022 5.078013 4.145136 6.779110 6.023953 6.281448 4.206313 6.360609 5.155031 6.962660 6.876938 5.179682 3.535415 2.295123 2.968304 1.783878 0.000000 4.845658 3.393465 4.096352 2.742734 4.764655 5.140570 2.164383 3.328023 4.725537 1.085486 3.406484 4.401596 6.141614 2.900155 4.358331 2.142256 3.875170 4.989217 7.019077 3.732100 5.526627 3.392543 4.708430 6.758680 2.515091 5.520323 5.102863 5.856376 5.806588 0.000000 4.832249 3.397178 2.510939 2.764247 3.383804 3.027428 2.177447 4.479073 3.053015 3.414514 1.085725 5.130034 3.911957 5.400939 3.558342 3.874702 2.129060 6.394794 4.928639 6.614098 4.653065 3.383861 7.043266 5.240798 3.733639 4.465445 3.130472 2.832775 4.075119 4.326841 0.000000 7.477171 2.705616 4.786931 4.070180 2.728753 4.242323 4.430033 2.181435 6.167508 4.949279 4.854126 1.087942 7.044844 3.414828 6.985545 5.772015 5.690637 2.134291 8.416411 3.877196 8.366856 6.104104 3.388125 9.001253 4.736638 2.744017 2.412505 4.673285 4.822434 5.088075 4.901070 0.000000 8.729843 4.758177 2.715783 4.175449 4.112995 2.586764 5.041179 6.108272 2.187769 6.320726 4.915174 7.017495 1.087269 6.885792 3.418643 7.298225 6.121446 8.368490 2.126124 8.258473 3.876215 7.212918 8.916886 3.382504 4.557476 4.560327 4.618865 2.432387 2.367373 6.729522 4.164807 6.825399 0.000000 7.219969 2.707564 4.124093 2.834536 4.075173 4.718980 3.507045 2.182419 5.008015 3.296130 4.861648 3.415272 6.239592 1.087471 5.098657 4.558720 5.792715 3.876606 7.282034 2.132318 6.331774 5.668231 3.386680 7.321654 2.255464 4.357262 4.772734 5.713988 4.998460 2.518386 5.412381 4.337514 6.578938 0.000000 5.835151 4.168139 2.721419 2.699529 4.889467 4.180222 2.680169 5.097440 2.190493 3.147709 3.218786 6.385419 3.419584 5.162748 1.085848 3.976994 4.033708 7.445672 3.874449 6.427971 2.120648 4.358831 7.463971 3.378374 2.465598 5.752061 5.415651 4.686300 4.647737 3.408678 3.566888 6.723093 4.349981 4.468827 0.000000 2.866784 5.324833 5.804127 4.671282 6.502635 6.857956 3.393882 5.245898 6.265063 2.146179 3.876629 5.922633 7.633550 5.016821 5.682856 1.086948 3.406578 6.340395 8.356316 5.503630 6.622187 2.163495 6.148660 7.913302 4.749782 7.395738 6.491887 7.295572 7.717480 2.450422 4.961644 6.424963 8.290121 4.873977 4.698748 0.000000 2.866258 5.322484 4.803086 4.671619 5.569049 5.447857 3.394265 6.040550 5.101145 3.876790 2.146550 6.488627 5.966703 6.771007 5.068898 3.406503 1.086954 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4.146580 2.591192 4.114530 4.729368 2.193652 6.147745 5.572412 4.958040 1.094572 6.956893 3.447803 7.014770 6.463585 5.932407 2.164535 8.346450 3.911171 8.393273 6.597766 3.439040 8.999968 4.753062 2.222127 2.597188 4.694936 4.511874 5.828122 4.745466 0.000000 8.983211 4.702923 2.701511 4.162698 4.100524 2.560502 5.082486 6.072631 2.193993 6.255529 5.176345 6.909129 1.094286 6.895942 3.450218 7.308986 6.397996 8.274148 2.164591 8.262812 3.912093 7.348680 8.891098 3.439237 4.568738 4.616580 4.591845 2.304498 2.430121 6.542002 4.539204 6.664339 0.000000 6.753402 2.725362 4.104194 2.716566 4.187873 4.798137 3.136567 2.193195 4.935415 2.925906 4.427164 3.447363 6.239621 1.093593 4.887484 4.110023 5.291942 3.911320 7.248675 2.162072 6.130829 5.137601 3.438408 7.219067 2.191815 4.620782 4.775528 5.793648 5.119146 2.323814 5.006940 4.366668 6.632473 0.000000 6.103402 4.103380 2.725655 2.631856 4.858036 4.192672 2.681942 5.023366 2.194105 2.872082 3.566188 6.389340 3.449610 4.974829 1.093612 3.859070 4.403755 7.443071 3.913424 6.277454 2.163996 4.505384 7.413663 3.439869 2.342021 5.777116 5.326093 4.734075 4.636166 2.862214 4.000594 6.776041 4.368333 4.159707 0.000000 2.922450 5.595261 5.843881 4.756001 6.702653 7.018619 3.456374 5.604514 6.191964 2.187489 3.921574 6.631832 7.556849 5.051185 5.499649 1.093580 3.448800 7.112467 8.209626 5.673145 6.382617 2.175737 6.697977 7.710869 4.739319 7.620650 6.654009 7.531144 7.822936 2.504222 5.016237 7.267859 8.247891 4.497451 4.476113 0.000000 2.921472 5.275785 5.032793 4.753391 5.413098 5.640416 3.455348 5.874157 5.580791 3.919085 2.184797 6.463370 6.499448 6.384581 5.683212 3.447522 1.093840 7.418447 7.356377 7.345301 6.652894 2.177357 7.832255 7.441110 5.594023 6.421912 4.742083 5.506716 6.736613 5.015679 2.511626 6.424391 6.781226 6.315879 5.288777 4.345330 0.000000 9.100510 4.619267 6.892402 5.959237 4.967445 6.453791 6.363759 3.451612 8.243247 6.766399 6.772172 2.165527 9.184692 3.914257 8.894674 7.493464 7.494688 1.096272 10.532661 3.429848 10.281328 7.811830 2.178868 11.044928 6.273000 4.543963 5.015680 7.134845 6.738577 6.805911 6.828518 2.473718 8.985758 5.007578 8.457606 8.035331 8.043722 0.000000 10.050934 6.828238 4.619023 5.945365 6.476277 4.944652 6.654509 8.167096 3.450890 7.553842 6.802306 9.171249 2.165593 8.742137 3.916593 8.480674 7.810787 10.495834 1.096311 10.125198 3.430372 8.578811 10.943745 2.179109 6.066631 7.035937 6.963686 4.718738 4.747996 7.734246 6.346507 9.041689 2.474356 8.240893 5.009698 9.280181 8.174852 11.288022 0.000000 7.889717 4.631030 6.460939 5.069637 5.953039 6.909388 5.277999 3.450084 7.387909 4.816601 6.375215 3.913206 8.659580 2.164009 7.341033 5.573827 6.974137 3.429498 9.693679 1.096255 8.543780 6.600520 2.179671 9.658406 4.654006 6.085989 6.406800 7.896683 7.165791 4.213856 6.994874 5.007396 8.966327 2.470762 6.556756 5.637987 7.929655 4.342875 10.665418 0.000000 7.622250 6.427367 4.631308 4.997018 6.975293 5.948052 5.078656 7.417885 3.449198 5.136924 5.692015 8.782694 3.914176 7.322084 2.164181 5.806666 6.307569 9.850510 3.430010 8.581438 1.096245 6.345706 9.779307 2.179410 4.627715 7.836868 7.467347 6.268429 6.160650 5.038094 5.986413 9.119811 5.008320 6.421927 2.472911 6.204928 7.012523 10.868106 4.343033 8.738245 0.000000 9.020955 5.362820 7.590492 6.340080 6.280626 7.589263 6.606180 3.961211 8.774794 6.496320 7.369932 3.450050 9.920409 3.450002 9.061594 7.149033 7.955143 2.185479 11.133566 2.186281 10.379914 7.834452 1.094664 11.357926 6.269858 6.089103 6.534315 8.465189 7.840538 6.208197 7.765434 4.341133 9.974821 4.339730 8.404997 7.370110 8.712925 2.520036 12.015325 2.520401 10.745728 0.000000 9.501612 7.532213 5.361929 6.291660 7.640346 6.264829 6.686761 8.739486 3.959138 7.151530 7.039183 9.975839 3.449890 8.947030 3.450751 7.909417 7.806668 11.191224 2.185474 10.290219 2.185950 8.200282 11.350937 1.094741 6.119916 8.372815 8.148194 6.295324 6.238258 7.179441 6.954369 10.091934 4.341280 8.188739 4.341213 8.476555 8.303844 12.123474 2.519798 10.602296 2.519788 12.377865 0.000000 0.2187190 0.1747672 0.1127781 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= 272 272 273 274 274 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 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= 17391 NPrTT= 88131 LenC2= 15106 LenP2D= 47487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.31D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 269 269 270 271 272 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1379.43903983238 -1379.54669323121 -0.107653398829 -1379.77624540145 -0.229552170243 -1379.76688932118 0.009356080272 -1379.82505440773 -0.058165086552 -1379.82873214418 -0.003677736451 -1379.82899841643 -0.000266272246 -1379.82904786420 -0.000049447774 -1379.82908847388 -0.000040609677 -1379.82908764205 0.000000831837 -1379.82908910745 -0.000001465409 -1379.82908928110 -0.000000173641 -1379.82908931303 -0.000000031940 -1379.82908931447 -0.000000001434 -1379.82908931456 -0.000000000089 -1379.82908931461 -0.000000000057 -1379.82908931459 0.000000000020 -1379.82908931 17 1.374994230186e+03 -7.358697657708e+03 2.539359427894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69370026e-01 -8.58033979e-01 3.95666175e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 7 7 6 6 6 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 -0.001979648 0.046238480 0.005714874 0.019163871 -0.013875176 0.003413604 -0.018350117 -0.007925596 0.010174383 0.007304176 0.004972964 -0.002388276 -0.002212777 0.009158112 0.007827667 0.001069906 -0.006416750 -0.002982372 0.002669195 -0.017741785 -0.005924057 -0.016441364 0.004402645 -0.009141268 0.005311251 0.003494155 -0.006848524 -0.000981553 0.002645884 -0.005712982 0.000027146 0.005847187 0.009391606 0.009092759 -0.003790544 0.011032938 -0.005279623 -0.007572139 0.011339470 0.010458942 0.002178887 -0.004749572 -0.008543498 0.005265709 -0.007863439 -0.007613404 0.006268252 -0.009787036 0.004627009 0.002386547 0.010973211 -0.000926497 -0.001840000 0.002641797 0.000632555 -0.000781795 0.001358934 0.002132817 0.000941332 -0.003165873 -0.001759532 0.000635814 -0.001390785 0.000812177 -0.029751243 -0.004600130 -0.017829765 0.001028740 -0.004800938 0.018463948 0.001450229 -0.005512892 -0.001709363 0.001992651 -0.011484145 -0.005729787 -0.003919445 -0.000538023 -0.002895245 0.001861091 0.010625439 0.005753830 0.000638369 0.005676962 0.005487787 -0.008125967 0.000132425 -0.002611910 -0.003538451 -0.004626326 0.004074962 -0.006491376 0.000160698 0.003508353 -0.000195549 0.005339946 -0.004052413 -0.003007191 0.003968168 0.006149065 -0.000401188 -0.002870294 -0.007153169 0.003088127 0.000413531 -0.002225501 0.005056297 -0.002437375 0.001995604 0.004394495 0.003487198 -0.003992345 -0.000045913 0.005126133 0.003817031 -0.004108891 0.003261459 -0.000519381 0.000095535 -0.006579970 0.000207465 0.004425714 -0.004639146 -0.006400102 0.000413411 -0.001941833 0.006447144 0.000648373 -0.002075185 0.046238480 0.008040174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1379.84812479885 -1379.84814299255 -0.000018193701 -1379.84814296020 0.000000032350 -1379.84814305514 -0.000000094941 -1379.84814307721 -0.000000022068 -1379.84814307878 -0.000000001570 -1379.84814307892 -0.000000000148 -1379.84814307887 0.000000000052 -1379.84814308 8 1.373759698645e+03 -7.306609987858e+03 2.513955360167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22402 0.97457 1.01042 1.08783 0.92738 1.80236 1.78214 1.80305 0.22787 0.22890 0.22730 0.91262 0.66114 0.92697 0.97838 0.57054 0.96586 1.15909 0.83111 0.80513 0.74693 0.95244 1.14208 1.00156 0.12532 0.34998 0.12835 1.15909 0.83110 0.80437 0.75333 0.94440 1.10961 1.04278 0.12214 0.29005 0.20579 1.17439 0.81397 0.73335 0.65962 0.75868 0.87679 0.93005 0.05877 0.04283 0.21684 1.17429 0.81417 0.72999 0.66031 0.88161 0.93039 0.83250 0.10389 0.20475 0.10564 1.17430 0.81421 0.73187 0.64577 0.88397 0.88760 0.86800 0.09622 0.15813 0.14403 1.17440 0.81391 0.75758 0.37134 0.78864 0.89157 0.90713 0.17574 -0.15346 -0.33511 1.17439 0.81413 0.76772 0.30716 0.83772 0.81465 0.92362 -0.08810 0.15736 -0.12370 1.17439 0.81413 0.76797 0.29913 0.84088 0.86477 0.87075 -0.07926 0.03119 -0.00045 1.17438 0.81402 0.75242 0.55577 0.77397 0.91628 0.92647 0.23584 0.08134 0.19222 1.17438 0.81398 0.75315 0.56457 0.77247 0.92037 0.92180 0.21846 0.05063 0.15599 1.17431 0.81413 0.74588 0.53828 0.90729 0.81869 0.90968 0.01845 0.27554 0.17748 1.17431 0.81413 0.74537 0.53985 0.90390 0.85129 0.88195 0.01466 0.23259 0.22157 1.17431 0.81413 0.74823 0.51556 0.92849 0.82174 0.88555 0.07439 0.24884 0.10935 1.17431 0.81410 0.74789 0.53054 0.92520 0.85200 0.85923 0.08902 0.20095 0.15613 1.17437 0.81408 0.75236 0.53060 0.78327 0.92386 0.91253 0.22410 0.05086 0.04547 1.17437 0.81407 0.75223 0.53279 0.78058 0.91657 0.92141 0.21654 0.00642 0.10648 1.17442 0.81411 0.75479 0.53337 0.92282 0.76706 0.91085 0.07546 0.23013 0.04724 1.17442 0.81411 0.75447 0.53348 0.91531 0.82901 0.85665 0.08540 0.17141 0.09480 1.17442 0.81412 0.75526 0.52887 0.91275 0.76805 0.92056 -0.02304 0.23751 0.14194 1.17442 0.81411 0.75490 0.53292 0.90542 0.82985 0.86544 -0.00797 0.18414 0.18151 1.17452 0.81398 0.75142 0.65638 0.83273 0.74962 0.94652 0.23086 -0.04366 0.00458 1.17438 0.81421 0.75066 0.52835 0.92867 0.79329 0.89437 0.13483 0.23091 0.01666 1.17438 0.81421 0.75045 0.52923 0.92156 0.83441 0.86027 0.13899 0.13511 0.10804 0.51514 0.22323 0.51356 0.24273 0.51416 0.26349 0.51451 0.25750 0.51318 0.25242 0.51557 0.25357 0.51470 0.24553 0.51886 0.24785 0.51940 0.24299 0.51998 0.26675 0.51844 0.23704 0.51171 0.23383 0.51158 0.23561 0.51666 0.26288 0.51675 0.26335 0.51672 0.26211 0.51659 0.26298 0.51595 0.25709 0.51601 0.25741 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 Cl N N C C C 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 -0.055178 -0.241998 -0.262665 -0.265288 -0.437539 -0.404107 0.608259 0.415060 0.416482 -0.422707 -0.345793 -0.379733 -0.379634 -0.320576 -0.349365 -0.211505 -0.221459 -0.230248 -0.229057 -0.230432 -0.234740 -0.116955 -0.266329 -0.266658 0.261627 0.243706 0.222346 0.227996 0.234394 0.230856 0.239768 0.233283 0.237613 0.213276 0.244520 0.254463 0.252809 0.220456 0.219905 0.221176 0.220431 0.226961 0.226581 0.00000 3.52124936e-03 -9.12475340e-01 4.66231354e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0090 -2.3193 1.1850 2.6045 -150.5487 -159.0246 -132.4860 -0.5127 1.6664 -11.5796 -3.1956 -11.6715 14.8671 -0.5127 1.6664 -11.5796 3.2121 -167.6159 -6.1372 19.4011 -58.0762 -12.0874 -5.8598 -25.6961 13.6268 1.5535 -6491.5309 -5391.3353 -1105.9158 80.0990 16.3921 72.0781 -89.0869 96.1293 -24.0949 -2068.1677 -1286.4789 -973.4327 -102.8186 52.7762 59.0405 0 -1379.8481431 9.006E-9 7.552E-6 -2.3758289,-8.677501,11.0533299,-0.3811773,1.2389468,-8.6091591 C01 [X(C21H19Cl1N2)] 0.0035212 -0.9124753 0.4662314 @ -0.000003451 0.000017680 -0.000010728 0.000012972 0.000019650 0.000018222 -0.000013478 0.000027380 0.000022997 -0.000006406 -0.000006639 -0.000011534 -0.000001464 -0.000000427 -0.000012078 -0.000003149 -0.000013516 0.000007463 0.000004852 -0.000006648 0.000015292 -0.000012579 -0.000010916 -0.000013872 0.000019402 -0.000008384 -0.000014543 -0.000002702 0.000006677 -0.000012034 -0.000002218 0.000000700 -0.000008308 -0.000001818 0.000000176 0.000007229 -0.000004667 0.000001203 0.000004966 0.000006549 -0.000002971 0.000002118 -0.000003031 -0.000001953 -0.000000307 -0.000003524 -0.000005042 -0.000013561 -0.000002714 0.000011583 -0.000007510 0.000000858 0.000000069 0.000003100 0.000001946 0.000003763 0.000002609 -0.000001013 -0.000004683 0.000001243 0.000001941 -0.000001722 0.000001259 0.000002984 -0.000027227 -0.000004291 0.000002901 -0.000004124 0.000000990 -0.000001262 -0.000001486 0.000004028 0.000000698 -0.000001820 -0.000002037 -0.000001129 0.000004261 0.000007963 0.000006137 0.000004387 0.000004701 -0.000002009 0.000006535 0.000004585 0.000000992 0.000004352 0.000005896 0.000001267 -0.000006459 -0.000001698 0.000000325 0.000002805 -0.000004066 0.000000959 0.000004891 0.000001134 0.000000895 0.000005534 0.000005553 0.000002223 -0.000005980 0.000000417 0.000000238 -0.000001530 0.000001028 -0.000000557 -0.000002455 -0.000006238 -0.000001749 0.000005564 -0.000008645 -0.000000408 0.000000756 0.000000932 0.000000503 0.000002665 0.000005670 -0.000000423 -0.000006965 -0.000000156 0.000000425 -0.000004143 -0.000000588 0.000000640 -0.000003674 0.000000560 0.000000046 -0.000001866 0.000002239 315.6910999999998 AuxInfo=1/0/N:23,24,18,20,19,21,12,14,13,15,10,11,16,17,5,6,7,22,8,9,4,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:43ClNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s2;s3;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s1s16s17;s18s20;s19s21;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000052813 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H19ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.6910999999998 0 1 AuxInfo=1/0/N:23,24,18,20,19,21,12,14,13,15,10,11,16,17,5,6,7,22,8,9,4,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:43ClNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s2;s3;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s1s16s17;s18s20;s19s21;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17924.inp" -scrdir="/scratch/" chk=000052813-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 000052813 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 35 14 14 12 12 12 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 34.9688527 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 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 3 2 2 0 0 0 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 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| 0.000269 0.000062 0.093632 0.026216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.068559e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2039.0468436089 286 664 286 88 88 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 0 315.6910999999998 AuxInfo=1/0/N:23,24,18,20,19,21,12,14,13,15,10,11,16,17,5,6,7,22,8,9,4,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:43ClNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s2;s3;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s1s16s17;s18s20;s19s21;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.876838 0.000000 6.907295 2.300448 0.000000 6.182828 1.482964 1.477194 0.000000 7.523099 1.469351 2.368876 2.432529 0.000000 7.852452 2.354609 1.474101 2.455456 1.542568 0.000000 4.641203 2.523129 2.516196 1.541989 3.388311 3.569667 0.000000 7.082225 1.402231 3.661444 2.555287 2.528080 3.695200 3.224526 0.000000 7.292945 3.630792 1.402850 2.527269 3.725381 2.519172 3.282104 4.929195 0.000000 4.105949 3.516815 3.723460 2.569725 4.640784 4.886090 1.414464 3.794555 4.240999 0.000000 4.105432 3.229988 2.989030 2.569802 3.576051 3.755960 1.416788 4.017983 3.737917 2.437045 0.000000 7.797727 2.456244 4.728696 3.829353 2.935821 4.384696 4.385690 1.428107 6.080639 5.002338 4.877845 0.000000 8.442672 4.678275 2.455693 3.820810 4.400326 2.914194 4.626466 6.031433 1.428110 5.648901 4.857914 7.047559 0.000000 7.015885 2.470278 4.373162 3.023777 3.833395 4.761129 3.481391 1.427929 5.426894 3.507573 4.567718 2.447935 6.663415 0.000000 6.861187 4.346833 2.470292 2.958115 4.812366 3.829849 3.313727 5.458558 1.428365 3.822534 3.972931 6.763029 2.450707 5.615497 0.000000 2.793732 4.726521 4.898969 3.876206 5.729076 6.027318 2.462768 4.898098 5.332704 1.413317 2.828043 5.931121 6.682795 4.587989 4.807661 0.000000 2.795420 4.510907 4.358257 3.872693 4.893595 5.141008 2.460630 5.070666 4.935881 2.825342 1.409984 5.821198 6.020340 5.445575 4.927863 2.460947 0.000000 8.391808 3.745174 6.044872 5.009043 4.342545 5.772730 5.433740 2.466131 7.359277 5.776388 5.988705 1.409814 8.376987 2.818057 7.922819 6.579620 6.764531 0.000000 9.102130 5.986577 3.744551 4.985437 5.802934 4.322450 5.648576 7.304593 2.464905 6.489288 5.889866 8.389317 1.409638 7.799479 2.820328 7.428762 6.904803 9.691080 0.000000 7.669959 3.753001 5.771541 4.425990 4.988324 6.061032 4.735345 2.464651 6.831573 4.548818 5.736442 2.817002 8.057993 1.408458 6.974234 5.403812 6.441313 2.431774 9.188077 0.000000 7.670865 5.731855 3.752776 4.363229 6.117895 4.980100 4.642789 6.841311 2.463394 4.993528 5.189984 8.152233 2.817986 6.930855 1.409104 5.813877 5.984441 9.302861 2.432493 8.259695 0.000000 1.824679 5.104865 5.129203 4.358190 5.807078 6.107052 2.816526 5.420226 5.601899 2.423724 2.425265 6.269947 6.822395 5.429946 5.268139 1.406406 1.409643 7.013504 7.595961 6.273648 6.249357 0.000000 8.344355 4.268200 6.500857 5.268487 5.212662 6.504885 5.596639 2.866549 7.700440 5.602562 6.374627 2.457200 8.839250 2.457704 8.032476 6.363020 7.054998 1.413420 10.065205 1.414614 9.368487 7.029196 0.000000 8.769146 6.446395 4.267192 5.222133 6.552437 5.197417 5.674091 7.670854 2.864397 6.232538 6.048187 8.893115 2.457168 7.932446 2.458608 7.070702 6.906459 10.121859 1.413704 9.294062 1.414413 7.362030 10.318828 0.000000 6.627298 2.133669 2.139762 1.113626 3.283956 3.200934 2.170216 2.838389 2.754249 2.640239 3.455435 4.239139 4.073996 2.829705 2.814201 4.048467 4.623767 5.245597 5.065569 4.196405 4.126745 4.833585 5.247668 5.104870 0.000000 8.513531 2.126124 3.275340 3.334961 1.104105 2.199164 4.403141 2.753740 4.553864 5.570601 4.648135 2.751746 5.065666 4.101124 5.691202 6.689299 5.931136 4.067331 6.458908 5.072440 6.955452 6.816749 5.077840 7.301758 4.001345 0.000000 7.052136 2.155811 2.944879 2.984805 1.112257 2.209551 3.469167 3.004481 4.270595 4.761635 3.234871 3.148586 4.923326 4.345131 5.324564 5.631791 4.399079 4.515888 6.312826 5.411009 6.627621 5.456720 5.500370 7.066958 3.995578 1.792570 0.000000 7.987567 3.275025 2.142243 3.299178 2.206213 1.106766 4.111456 4.598144 2.871641 5.497543 3.929181 5.139852 2.896221 5.734609 4.243275 6.487742 5.208474 6.547646 4.248389 7.020064 5.252454 6.343114 7.386434 5.274063 4.144347 2.806708 2.402649 0.000000 8.869019 2.910332 2.142492 3.100982 2.201101 1.110886 4.434451 4.111525 2.838162 5.647956 4.801061 4.758779 2.926373 5.099468 4.155125 6.886078 6.199947 6.078874 4.247190 6.347746 5.163188 7.094561 6.783444 5.219562 3.547997 2.383761 3.071975 1.794491 0.000000 4.959778 3.700981 4.029859 2.777389 5.005532 5.225117 2.181811 3.802423 4.453637 1.096815 3.435867 5.107431 5.878466 3.161302 3.890012 2.166093 3.922024 5.751922 6.651037 4.131597 4.994502 3.413777 5.362428 6.296396 2.394533 5.823921 5.330779 5.986812 5.813637 0.000000 4.964255 3.198432 2.709850 2.766079 3.072062 3.130718 2.176278 4.195350 3.537046 3.429812 1.095218 4.896473 4.419053 5.028400 4.127363 3.922805 2.169079 6.137388 5.543884 6.238836 5.316345 3.418291 6.735619 5.942795 3.808831 4.135768 2.581048 3.064292 4.231572 4.342672 0.000000 8.106853 2.702888 4.755774 4.146580 2.591193 4.114530 4.729368 2.193652 6.147745 5.572412 4.958040 1.094572 6.956893 3.447803 7.014770 6.463585 5.932407 2.164534 8.346450 3.911171 8.393273 6.597766 3.439040 8.999968 4.753063 2.222128 2.597188 4.694937 4.511874 5.828122 4.745467 0.000000 8.983210 4.702922 2.701511 4.162698 4.100524 2.560502 5.082485 6.072630 2.193993 6.255529 5.176345 6.909129 1.094287 6.895942 3.450219 7.308986 6.397995 8.274147 2.164592 8.262811 3.912093 7.348679 8.891098 3.439237 4.568738 4.616579 4.591845 2.304497 2.430121 6.542002 4.539203 6.664339 0.000000 6.753401 2.725361 4.104193 2.716566 4.187873 4.798136 3.136567 2.193195 4.935415 2.925906 4.427163 3.447362 6.239620 1.093593 4.887484 4.110022 5.291941 3.911319 7.248675 2.162072 6.130829 5.137600 3.438408 7.219066 2.191815 4.620781 4.775528 5.793648 5.119146 2.323814 5.006939 4.366667 6.632472 0.000000 6.103401 4.103380 2.725655 2.631857 4.858036 4.192672 2.681942 5.023366 2.194105 2.872083 3.566188 6.389340 3.449609 4.974829 1.093612 3.859070 4.403754 7.443071 3.913423 6.277454 2.163996 4.505384 7.413664 3.439869 2.342021 5.777116 5.326093 4.734075 4.636166 2.862214 4.000594 6.776041 4.368333 4.159707 0.000000 2.922450 5.595260 5.843880 4.756001 6.702653 7.018619 3.456373 5.604514 6.191963 2.187489 3.921574 6.631831 7.556848 5.051185 5.499648 1.093579 3.448799 7.112466 8.209625 5.673145 6.382617 2.175737 6.697977 7.710868 4.739318 7.620649 6.654009 7.531144 7.822936 2.504222 5.016237 7.267859 8.247890 4.497451 4.476112 0.000000 2.921472 5.275785 5.032793 4.753391 5.413098 5.640416 3.455348 5.874157 5.580791 3.919085 2.184797 6.463370 6.499448 6.384581 5.683212 3.447522 1.093840 7.418446 7.356377 7.345301 6.652895 2.177358 7.832256 7.441110 5.594024 6.421912 4.742083 5.506717 6.736614 5.015679 2.511626 6.424391 6.781225 6.315879 5.288778 4.345330 0.000000 9.100510 4.619267 6.892402 5.959237 4.967446 6.453791 6.363758 3.451612 8.243248 6.766398 6.772172 2.165528 9.184692 3.914258 8.894674 7.493464 7.494688 1.096272 10.532661 3.429848 10.281328 7.811831 2.178869 11.044928 6.273001 4.543964 5.015680 7.134845 6.738578 6.805911 6.828518 2.473718 8.985758 5.007578 8.457607 8.035331 8.043721 0.000000 10.050934 6.828237 4.619023 5.945365 6.476277 4.944653 6.654509 8.167095 3.450890 7.553842 6.802306 9.171249 2.165593 8.742138 3.916594 8.480674 7.810786 10.495834 1.096311 10.125198 3.430371 8.578811 10.943745 2.179109 6.066631 7.035936 6.963686 4.718738 4.747996 7.734246 6.346507 9.041689 2.474357 8.240892 5.009697 9.280180 8.174852 11.288023 0.000000 7.889716 4.631030 6.460939 5.069637 5.953040 6.909389 5.277999 3.450085 7.387910 4.816601 6.375215 3.913206 8.659579 2.164009 7.341033 5.573827 6.974137 3.429497 9.693679 1.096255 8.543780 6.600520 2.179670 9.658406 4.654007 6.085989 6.406800 7.896683 7.165792 4.213856 6.994875 5.007396 8.966327 2.470762 6.556757 5.637987 7.929655 4.342875 10.665418 0.000000 7.622249 6.427366 4.631308 4.997018 6.975293 5.948052 5.078656 7.417885 3.449198 5.136923 5.692015 8.782693 3.914175 7.322084 2.164181 5.806667 6.307568 9.850509 3.430010 8.581437 1.096245 6.345706 9.779307 2.179410 4.627714 7.836868 7.467347 6.268429 6.160650 5.038094 5.986413 9.119811 5.008320 6.421927 2.472911 6.204927 7.012524 10.868106 4.343033 8.738244 0.000000 9.020954 5.362820 7.590492 6.340079 6.280626 7.589263 6.606180 3.961212 8.774794 6.496320 7.369932 3.450050 9.920409 3.450002 9.061594 7.149033 7.955144 2.185479 11.133566 2.186282 10.379915 7.834452 1.094664 11.357926 6.269859 6.089103 6.534315 8.465189 7.840538 6.208198 7.765435 4.341133 9.974821 4.339731 8.404997 7.370111 8.712924 2.520036 12.015325 2.520401 10.745727 0.000000 9.501611 7.532213 5.361929 6.291661 7.640346 6.264829 6.686762 8.739485 3.959138 7.151530 7.039183 9.975839 3.449890 8.947030 3.450751 7.909418 7.806667 11.191224 2.185473 10.290219 2.185950 8.200281 11.350937 1.094741 6.119916 8.372815 8.148194 6.295324 6.238258 7.179441 6.954368 10.091935 4.341281 8.188739 4.341213 8.476554 8.303845 12.123475 2.519797 10.602296 2.519789 12.377865 0.000000 C21H19ClN2 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 0 315.6910999999998 AuxInfo=1/0/N:23,24,18,20,19,21,12,14,13,15,10,11,16,17,5,6,7,22,8,9,4,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:43ClNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s2;s3;s7;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s1s16s17;s18s20;s19s21;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2187190 0.1747673 0.1127781 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= 17391 NPrTT= 88131 LenC2= 15106 LenP2D= 47487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.31D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 268 268 270 271 272 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1379.49352728146 -1379.58519907116 -0.091671789693 -1379.79235364578 -0.207154574621 -1379.77445340866 0.017900237112 -1379.84384842813 -0.069395019470 -1379.84755960208 -0.003711173947 -1379.84789754633 -0.000337944249 -1379.84796813963 -0.000070593299 -1379.84811978971 -0.000151650078 -1379.84811831557 0.000001474135 -1379.84812069719 -0.000002381619 -1379.84812082984 -0.000000132652 -1379.84812087864 -0.000000048792 -1379.84812088001 -0.000000001375 -1379.84812088009 -0.000000000080 -1379.84812088017 -0.000000000075 -1379.84812088 16 1.373759949954e+03 -7.306611011639e+03 2.513956097195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034941. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 5.59D+02 1.35D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.12D+02 1.63D+00. 129 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 6.03D-01 8.63D-02. 129 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 5.19D-04 3.22D-03. 95 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 9.74D-08 2.79D-05. 8 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.03D-11 3.37D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 3.26D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 622 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.286 -3.033 238.325 6.697 26.890 208.388 506.700 4.143 407.518 21.743 82.698 456.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5584.100S 2017-05-18T07:03:32.000+02:00 -100.70408 -14.02837 -14.02776 -9.99168 -9.97186 -9.95095 -9.94989 -9.94948 -9.94733 -9.92661 -9.92572 -9.92543 -9.92428 -9.92233 -9.90276 -9.90264 -9.90155 -9.90096 -9.89993 -9.89939 -9.89835 -9.89713 -9.89359 -9.89228 -9.18310 -7.00883 -6.99517 -6.99480 -0.91841 -0.84637 -0.81377 -0.77242 -0.76817 -0.75632 -0.72264 -0.69748 -0.69584 -0.67291 -0.67030 -0.66075 -0.65615 -0.60008 -0.59220 -0.57170 -0.55327 -0.54435 -0.54231 -0.52058 -0.51969 -0.49834 -0.47860 -0.46440 -0.45243 -0.44017 -0.43599 -0.42697 -0.42409 -0.41142 -0.40920 -0.39442 -0.39182 -0.38908 -0.38310 -0.38231 -0.37636 -0.37051 -0.36834 -0.36632 -0.35270 -0.34693 -0.33799 -0.32465 -0.32303 -0.32127 -0.31403 -0.31194 -0.29966 -0.29629 -0.28818 -0.27001 -0.25794 -0.25301 -0.24405 -0.22500 -0.22141 -0.21956 -0.17301 -0.16814 -0.05728 -0.05473 -0.03287 -0.03192 -0.02275 -0.01666 -0.01471 0.05999 0.06339 0.06625 0.07400 0.08098 0.09019 0.09742 0.10216 0.11022 0.11157 0.11410 0.12623 0.13257 0.13544 0.13621 0.13972 0.14179 0.14345 0.14465 0.14917 0.15785 0.16248 0.16984 0.17707 0.18906 0.19567 0.19643 0.20044 0.20794 0.21403 0.22220 0.22409 0.23377 0.24074 0.24557 0.25045 0.25832 0.25883 0.26966 0.27374 0.28033 0.28378 0.28825 0.29201 0.29643 0.29953 0.30583 0.30869 0.31645 0.32148 0.32596 0.33931 0.34170 0.34627 0.35299 0.35603 0.35933 0.36204 0.36440 0.36797 0.37285 0.37987 0.38141 0.38269 0.39196 0.39346 0.39730 0.39988 0.40446 0.40610 0.40942 0.41358 0.41551 0.41706 0.42377 0.42886 0.43661 0.44365 0.44676 0.45253 0.45967 0.46416 0.46692 0.48499 0.48586 0.49462 0.50065 0.50431 0.51572 0.52672 0.54844 0.55417 0.56061 0.58023 0.58718 0.60085 0.60434 0.61855 0.62604 0.62818 0.63135 0.63809 0.64265 0.64982 0.66231 0.67635 0.68622 0.68877 0.69925 0.70755 0.71941 0.72810 0.74290 0.75956 0.78026 0.78230 0.79682 0.86255 0.87530 0.88700 0.89375 0.90041 0.91605 0.91874 0.92251 0.94621 0.94742 0.96232 0.97208 0.97563 0.99289 1.00004 1.00723 1.01125 1.02047 1.02562 1.03987 1.04859 1.06342 1.09319 1.09731 1.11388 1.13686 1.14712 1.15187 1.16926 1.16972 1.20834 1.22153 1.23959 1.25520 1.30101 1.31270 1.32957 1.34852 1.36213 1.40868 1.41933 1.49726 1.50095 1.52940 1.58813 1.65467 5.87403 5.90558 5.90977 8.80389 22.27024 22.31616 22.31805 22.50875 22.51462 22.55408 22.56017 22.56425 22.56547 22.57199 22.61188 22.62486 22.64221 22.64252 22.65742 22.69234 22.69411 22.70023 22.77272 22.78223 22.78598 31.56808 31.58705 217.70535 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 Cl N N C C C 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 -0.055162 -0.242183 -0.262928 -0.265070 -0.437563 -0.403840 0.607823 0.415631 0.416888 -0.422720 -0.345576 -0.379887 -0.379645 -0.320580 -0.349558 -0.211468 -0.221382 -0.230260 -0.229077 -0.230566 -0.234738 -0.116975 -0.266370 -0.266665 0.261530 0.243662 0.222343 0.227950 0.234344 0.230926 0.239669 0.233267 0.237648 0.213199 0.244568 0.254467 0.252772 0.220435 0.219908 0.221214 0.220422 0.226964 0.226583 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 Cl N N C C C C C C C C C C C C C C C C C C C C C -0.055162 -0.242183 -0.262928 -0.003541 0.028443 0.058454 0.607823 0.415631 0.416888 -0.191793 -0.105907 -0.146620 -0.141997 -0.107381 -0.104991 0.042999 0.031390 -0.009825 -0.009170 -0.009352 -0.014316 -0.116975 -0.039405 -0.040082 0.00000 -1.05129780e-01 -9.10201464e-01 -4.57562870e-01 3.07286415e+02 -3.03252196e+00 2.38324733e+02 6.69678049e+00 2.68901133e+01 2.08388139e+02 -8.9351 -3.5423 -0.0023 -0.0019 -0.0016 4.8168 14.7550 22.4737 27.2609 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0788 22.4450 27.2377 51.0168 68.7663 77.5391 95.3357 109.6467 144.4546 158.5472 184.5851 195.8707 216.6608 250.8894 269.9256 280.7446 310.4482 340.4195 403.6259 406.9942 408.2349 411.7195 413.0612 458.5100 491.3969 505.7312 511.3276 575.2141 613.1654 614.3615 623.8427 643.4781 649.0505 674.3209 690.6215 690.7303 720.0316 752.4918 754.1233 774.9349 803.3192 810.2605 814.2432 827.3397 835.7884 868.8366 869.6026 871.9353 911.1446 947.0657 954.7889 956.0632 962.5441 968.0100 973.5674 976.3051 977.9749 982.2673 986.4281 999.3234 1023.3431 1030.2582 1035.4015 1072.1415 1086.0229 1088.9153 1098.1569 1108.5291 1166.3232 1169.8230 1172.4895 1175.5636 1179.8223 1192.6809 1195.4187 1200.1938 1202.6211 1232.8848 1282.7558 1293.0594 1321.9128 1327.6303 1330.2767 1332.2999 1347.1466 1361.0665 1378.3592 1383.1869 1386.3540 1390.0844 1405.3694 1448.7617 1451.4996 1473.9448 1487.7625 1498.8018 1499.6875 1506.4617 1579.1356 1580.5668 1589.8005 1597.2610 1619.1596 1624.8555 2915.0987 2926.0908 2942.6491 3011.4980 3044.0897 3122.3273 3123.9587 3124.1551 3130.4415 3130.9463 3143.3694 3151.4434 3152.8941 3158.8854 3160.2950 3168.6225 3170.6440 3170.8142 3171.7724 3.8230 6.7559 6.6678 3.6563 4.2439 4.7688 5.5767 3.4989 5.1089 5.1129 4.6339 2.2982 5.3159 5.9742 5.5333 6.5167 4.8468 5.6279 4.1038 3.8928 3.6999 2.9671 3.3053 4.7325 3.8003 2.8103 2.9402 3.6575 6.3921 6.4269 7.0992 6.6640 4.3548 6.0991 1.8605 1.8450 3.6178 1.8521 1.8364 2.3206 3.3744 1.3012 1.3641 1.2517 1.7800 1.5234 1.5786 4.4513 1.6571 1.3855 1.3876 1.3658 1.3919 5.3306 2.0265 1.5065 1.7418 5.0123 3.5515 4.0913 2.2724 2.0577 2.0415 2.8398 1.6724 1.6846 1.6045 1.3709 2.9570 1.3516 1.0906 1.5001 1.2122 1.4037 1.1730 1.2404 2.0671 1.4841 1.2735 1.3207 1.5436 1.4819 1.3654 1.6035 1.4981 2.5382 3.2529 5.2851 5.6330 4.9988 2.0085 2.5955 2.5888 2.3731 1.3676 1.5061 1.3870 2.3197 6.0888 6.1486 7.1662 6.3529 6.1461 6.1408 1.0839 1.0717 1.0639 1.0973 1.0938 1.0891 1.0846 1.0849 1.0884 1.0887 1.0884 1.0920 1.0919 1.0941 1.0943 1.0953 1.0998 1.0997 1.0963 0.0004 0.0020 0.0029 0.0056 0.0118 0.0169 0.0299 0.0248 0.0628 0.0757 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