Gaussian 09 GINC-KIMIK2029 CBGUSER 000292165 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.20299999999975 0 1 AuxInfo=1/0/N:24,25,11,22,23,19,21,17,18,13,20,8,12,10,16,14,15,9,7,6,5,3,4,1,2/E:(1,2)(4,5)(16,17)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:47OOO1O1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s10;s7s10;s1s3s9;s2s4s9;s7s12;s12;s16;s17;s5s6;s18s19;s1;s2;s22;s23;s8;s11;s11;s11;s13;s6;s7;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21631.inp" -scrdir="/scratch/" chk=000292165.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292165 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 16 16 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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 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 R47 R48 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 13 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 14 22 15 23 14 15 20 9 20 31 13 16 32 9 10 11 26 14 15 12 13 27 28 29 16 17 30 18 19 33 21 34 21 35 36 37 24 38 39 25 40 41 42 43 44 45 46 47 1.3656 1.469 1.3627 1.4706 1.2072 1.205 1.2152 1.472 1.4051 1.0222 1.4077 1.4048 1.0006 1.5784 1.4952 1.5285 1.1275 1.5533 1.5539 1.4458 1.3903 1.0958 1.1017 1.0963 1.4352 1.4095 1.0763 1.4107 1.3829 1.0934 1.3824 1.0841 1.4208 1.0887 1.1028 1.0896 1.5125 1.1047 1.1048 1.5111 1.1056 1.1028 1.1016 1.0989 1.0954 1.1004 1.1056 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 14 15 9 9 20 13 13 16 9 9 9 10 10 11 6 6 6 8 8 14 8 8 12 8 8 8 27 27 28 10 10 16 7 7 10 1 1 3 2 2 4 7 7 12 12 12 19 16 16 21 17 17 21 5 5 6 18 18 19 1 1 1 24 24 38 2 2 2 25 25 40 22 22 22 42 42 43 23 23 23 45 45 46 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 20 31 31 16 32 32 10 11 26 11 26 26 8 14 15 14 15 15 12 13 13 27 28 29 28 29 29 16 17 17 10 30 30 3 9 9 4 9 9 12 18 18 19 33 33 21 34 34 21 35 35 6 36 36 19 37 37 24 38 39 38 39 39 25 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 117.4958 118.2899 124.5537 113.6189 119.2843 108.3536 125.6251 125.9646 111.362 111.9535 105.8039 110.9197 108.272 108.2849 110.9566 111.5917 109.288 106.4059 109.4784 109.0582 125.8987 126.7638 107.2914 112.4998 111.8322 110.9275 105.8919 108.1412 107.257 107.0587 134.2277 118.71 109.6061 121.3654 129.0154 123.2137 110.5347 126.156 123.7963 108.644 127.4671 107.6834 130.0042 122.3124 118.8793 119.917 121.2 117.0488 121.0211 121.9297 121.5234 119.9478 118.5287 122.8705 124.1252 112.9301 121.5248 119.9488 118.5264 109.5132 100.4681 108.3291 113.577 113.0284 111.0743 109.8139 99.8758 107.8936 113.7105 113.3796 111.1765 111.1044 111.5172 111.7213 106.5776 107.6776 108.008 111.6452 110.8215 112.2928 105.2939 108.3397 108.139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 14 14 14 23 23 15 15 15 20 20 20 31 31 31 9 9 31 31 16 16 32 32 13 13 32 32 10 10 10 11 11 11 26 26 26 9 9 11 11 26 26 9 9 9 10 10 10 26 26 26 6 6 8 8 15 15 6 6 8 8 14 14 8 8 13 13 8 8 12 12 10 10 17 17 10 10 16 16 7 7 12 12 12 12 33 33 16 16 34 34 17 17 35 35 1 1 1 38 38 38 39 39 39 2 2 2 40 40 40 41 41 41 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 14 14 22 22 22 15 15 23 23 23 9 9 9 9 9 9 20 20 20 20 13 13 13 13 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 3 9 24 38 39 4 9 25 40 41 8 14 15 8 14 15 5 36 5 36 10 30 10 30 12 18 12 18 6 14 15 6 14 15 6 14 15 12 13 12 13 12 13 27 28 29 27 28 29 27 28 29 1 3 1 3 1 3 2 4 2 4 2 4 16 17 16 17 7 30 7 30 7 18 7 18 19 33 19 33 21 34 21 34 21 35 21 35 19 37 19 37 18 37 18 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 4.601 -178.7577 76.7697 -163.4277 -46.9137 8.8919 -174.3784 68.2525 -171.9739 -55.7728 -159.3393 82.1812 -38.5196 38.9741 -79.5055 159.7938 9.6429 -173.374 170.3696 -12.6473 -0.8546 177.9472 -178.2436 0.5582 0.5672 -179.3769 177.9451 -1.9991 -58.365 63.2054 -179.0721 66.4573 -171.9723 -54.2498 -175.7903 -54.2199 63.5026 -91.3755 91.413 143.2249 -33.9865 24.544 -152.6675 -53.2099 65.8174 -174.4895 71.8571 -169.1155 -49.4225 -169.4697 -50.4424 69.2507 -1.061 175.4586 -122.2257 54.2938 119.7739 -63.7065 115.4266 -67.9977 -122.8573 53.7185 -6.8076 169.7681 -178.0854 1.19 -0.4248 178.8506 178.4209 -0.2624 0.7864 -177.8968 -0.0895 179.8598 -179.4975 0.4518 -179.4787 1.2168 -0.2685 -179.573 179.5768 -0.2104 -0.3602 179.8526 0.02 179.9611 179.3153 -0.7436 0.0985 -179.8108 179.8836 -0.0258 0.0694 179.98 -179.8726 0.038 -68.9425 49.8019 170.7841 179.6518 -61.6039 59.3784 51.9319 170.6763 -68.3415 -82.1432 34.891 155.9483 166.9191 -76.0466 45.0106 38.6245 155.6587 -83.284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16741 LenP2D= 52207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.60D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00344 0.00385 0.00436 0.00545 0.00627 0.00763 0.00799 0.01010 0.01110 0.01327 0.01405 0.01528 0.01694 0.01759 0.01782 0.01952 0.01974 0.01983 0.02021 0.02077 0.02087 0.02132 0.02149 0.02196 0.02272 0.02891 0.04089 0.04240 0.04524 0.05012 0.05134 0.05232 0.05411 0.05522 0.05562 0.05687 0.05718 0.05752 0.05827 0.05866 0.06311 0.07203 0.07363 0.07963 0.08748 0.11436 0.11557 0.13644 0.13716 0.14663 0.15507 0.15778 0.15944 0.15968 0.15984 0.15992 0.15999 0.16000 0.16000 0.16002 0.16004 0.16012 0.16016 0.16031 0.16032 0.16113 0.17830 0.18371 0.19150 0.21360 0.21922 0.21960 0.22017 0.22501 0.22878 0.23020 0.23804 0.24519 0.24792 0.24937 0.25127 0.25581 0.25951 0.26597 0.27496 0.27892 0.29629 0.30013 0.30361 0.31094 0.31115 0.31433 0.32990 0.33103 0.33127 0.33162 0.33203 0.33360 0.33387 0.33484 0.33655 0.33770 0.33810 0.34086 0.34110 0.34211 0.34225 0.34441 0.34719 0.34858 0.34963 0.35491 0.35796 0.36332 0.36432 0.37004 0.38192 0.41156 0.41319 0.42627 0.43153 0.43494 0.44043 0.44953 0.46199 0.47027 0.47463 0.47846 0.48143 0.50852 0.53226 0.84132 0.99300 1.01685 RFO step: Lambda=-9.86781160D-08. 1 2 0.00111202 0.00000083 0.00000055 0.00000003 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 R47 R48 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 A79 A80 A81 A82 A83 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 2.60586 2.83149 2.61225 2.83453 2.36695 2.35871 2.38472 2.77057 2.60253 1.94036 2.64629 2.64501 1.92288 3.03625 2.87720 2.92472 2.08866 2.94727 2.95804 2.75866 2.64927 2.08605 2.08070 2.08658 2.72269 2.68911 2.05772 2.66995 2.65923 2.06780 2.66136 2.07073 2.69690 2.07036 2.10402 2.07068 2.89251 2.08117 2.08668 2.89238 2.08193 2.08647 2.08370 2.08485 2.08989 2.08226 2.08544 2.09026 2.03273 2.03116 2.17358 2.01258 2.08608 1.90730 2.18669 2.18883 1.93678 1.98053 1.81782 1.94035 1.88846 1.89327 1.90869 1.96683 1.87238 1.86897 1.94032 1.90765 2.23299 2.19506 1.85445 1.95813 1.95083 1.89815 1.86498 1.89884 1.89119 1.87471 2.33804 2.06996 1.91675 2.10580 2.25843 2.16584 1.95648 2.16062 2.17516 1.94308 2.16436 1.87156 2.26871 2.14279 2.07459 2.10276 2.10583 2.04676 2.12422 2.11218 2.11927 2.08537 2.07855 2.18532 2.14337 1.95440 2.11291 2.08544 2.08481 1.92200 1.80405 1.89258 1.96099 1.95115 1.92651 1.91290 1.80826 1.89124 1.96800 1.95046 1.92632 1.93105 1.93088 1.91345 1.90002 1.89266 1.89499 1.93262 1.93455 1.91115 1.88665 1.90354 1.89458 0.10920 -3.05575 1.44970 -2.73513 -0.69026 0.15806 -3.01895 1.52425 -2.65448 -0.60832 -2.83002 1.37667 -0.72379 0.47146 -1.60503 2.57769 0.06685 -3.08912 3.04228 -0.11369 -0.00414 3.07244 -3.11791 -0.04132 0.00263 -3.12266 3.11635 -0.00894 -0.79818 1.33800 -2.86249 1.40142 -2.74559 -0.66289 -2.82638 -0.69020 1.39250 -1.56894 1.61826 2.49248 -0.60351 0.41519 -2.68080 -0.95424 1.14035 -3.05558 1.24347 -2.94513 -0.85788 -2.96531 -0.87072 1.21653 -0.30341 2.81490 -2.40290 0.71542 1.77666 -1.38821 2.29590 -0.88085 -1.90120 1.20524 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0.00074 0.00072 0.00082 0.00060 0.00057 0.00068 0.00054 0.00051 0.00062 -0.00010 -0.00019 -0.00011 -0.00020 -0.00045 -0.00055 -0.00044 -0.00096 -0.00039 -0.00091 -0.00013 -0.00065 0.00015 0.00007 0.00005 -0.00003 0.00003 -0.00002 0.00013 0.00008 -0.00020 -0.00011 -0.00014 -0.00004 0.00016 0.00024 0.00007 0.00015 0.00011 0.00009 0.00000 -0.00003 -0.00006 -0.00002 -0.00014 -0.00010 0.00002 0.00000 0.00005 0.00003 0.00001 0.00003 -0.00003 -0.00001 -0.00083 -0.00073 -0.00092 -0.00091 -0.00080 -0.00099 -0.00076 -0.00066 -0.00085 0.00010 0.00020 0.00022 0.00010 0.00019 0.00021 0.00017 0.00026 0.00028 0.00011 -0.00008 0.00000 0.00000 -0.00006 0.00000 -0.00002 -0.00016 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00023 -0.00002 0.00002 0.00000 -0.00007 -0.00005 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00006 -0.00004 -0.00012 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00008 0.00007 -0.00014 -0.00009 0.00006 0.00013 -0.00019 -0.00024 0.00017 0.00027 -0.00012 0.00001 0.00002 -0.00003 -0.00010 0.00006 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00004 0.00001 -0.00014 0.00012 -0.00005 -0.00005 0.00008 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00008 0.00004 0.00004 -0.00009 -0.00002 -0.00005 -0.00005 0.00004 0.00008 -0.00003 -0.00003 0.00000 0.00010 -0.00003 -0.00007 0.00003 0.00004 -0.00008 0.00005 0.00006 -0.00014 0.00003 -0.00005 0.00006 0.00006 -0.00027 -0.00014 -0.00019 -0.00020 0.00007 -0.00043 -0.00136 -0.00139 -0.00134 -0.00033 -0.00050 -0.00008 0.00057 0.00039 0.00082 0.00031 0.00011 -0.00062 -0.00082 -0.00042 -0.00023 0.00055 0.00074 0.00033 0.00023 -0.00064 -0.00074 -0.00037 -0.00042 -0.00032 -0.00047 -0.00052 -0.00042 -0.00032 -0.00037 -0.00027 -0.00024 -0.00001 -0.00026 -0.00003 -0.00019 0.00004 0.00068 0.00068 0.00074 0.00066 0.00066 0.00073 0.00051 0.00051 0.00057 0.00062 0.00029 0.00047 0.00013 0.00012 -0.00022 -0.00061 -0.00110 -0.00044 -0.00094 -0.00016 -0.00065 0.00007 0.00002 -0.00012 -0.00017 0.00014 -0.00006 0.00032 0.00012 -0.00013 -0.00004 -0.00008 0.00001 0.00008 0.00012 0.00002 0.00006 0.00009 0.00007 -0.00002 -0.00004 -0.00004 -0.00001 -0.00008 -0.00005 0.00000 0.00001 0.00002 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00068 -0.00059 -0.00075 -0.00072 -0.00064 -0.00080 -0.00058 -0.00050 -0.00066 0.00041 0.00052 0.00053 0.00041 0.00052 0.00053 0.00046 0.00056 0.00058 2.60598 2.83141 2.61225 2.83453 2.36690 2.35870 2.38470 2.77042 2.60257 1.94036 2.64629 2.64499 1.92288 3.03648 2.87718 2.92474 2.08866 2.94720 2.95798 2.75868 2.64928 2.08605 2.08068 2.08657 2.72268 2.68910 2.05772 2.66995 2.65922 2.06779 2.66134 2.07073 2.69690 2.07035 2.10403 2.07067 2.89252 2.08117 2.08669 2.89232 2.08192 2.08647 2.08369 2.08486 2.08991 2.08227 2.08546 2.09027 2.03267 2.03112 2.17345 2.01259 2.08607 1.90728 2.18668 2.18883 1.93680 1.98061 1.81789 1.94022 1.88837 1.89332 1.90882 1.96663 1.87214 1.86913 1.94059 1.90752 2.23300 2.19508 1.85441 1.95802 1.95089 1.89816 1.86500 1.89883 1.89121 1.87472 2.33804 2.06996 1.91678 2.10575 2.25846 2.16585 1.95634 2.16074 2.17511 1.94304 2.16444 1.87157 2.26869 2.14281 2.07458 2.10275 2.10584 2.04675 2.12422 2.11219 2.11928 2.08536 2.07854 2.18531 2.14341 1.95436 2.11291 2.08544 2.08482 1.92208 1.80409 1.89262 1.96091 1.95114 1.92646 1.91286 1.80830 1.89132 1.96797 1.95043 1.92631 1.93115 1.93085 1.91338 1.90005 1.89270 1.89491 1.93267 1.93461 1.91101 1.88668 1.90349 1.89464 0.10927 -3.05602 1.44956 -2.73532 -0.69046 0.15813 -3.01937 1.52289 -2.65587 -0.60966 -2.83034 1.37617 -0.72386 0.47203 -1.60464 2.57851 0.06715 -3.08901 3.04166 -0.11450 -0.00456 3.07221 -3.11735 -0.04059 0.00296 -3.12243 3.11571 -0.00968 -0.79855 1.33757 -2.86280 1.40095 -2.74611 -0.66331 -2.82670 -0.69057 1.39224 -1.56918 1.61824 2.49223 -0.60354 0.41500 -2.68076 -0.95356 1.14103 -3.05484 1.24413 -2.94447 -0.85715 -2.96480 -0.87021 1.21710 -0.30279 2.81519 -2.40243 0.71555 1.77678 -1.38843 2.29529 -0.88195 -1.90164 1.20430 0.15809 -3.01915 -3.10518 0.00195 -0.00232 3.10481 3.10814 0.03873 0.00419 -3.06522 -0.00036 3.12646 -3.11371 0.01312 -3.10996 0.03604 -0.00582 3.14018 3.11374 -0.02079 -0.00943 3.13922 -0.00443 3.13671 3.13275 -0.00930 -0.00123 -3.13755 3.13335 -0.00297 0.00822 -3.13864 -3.13292 0.00341 -1.13392 0.97329 3.06255 -3.13476 -1.02755 1.06171 0.97127 3.07848 -1.11544 -1.05724 1.03666 3.12642 -3.06169 -0.96779 1.12197 1.03962 3.13352 -1.05990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000013 0.005662 0.001112 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.841848e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 13 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 14 22 15 23 14 15 20 9 20 31 13 16 32 9 10 11 26 14 15 12 13 27 28 29 16 17 30 18 19 33 21 34 21 35 36 37 24 38 39 25 40 41 42 43 44 45 46 47 1.379 1.4984 1.3823 1.5 1.2525 1.2482 1.2619 1.4661 1.3772 1.0268 1.4004 1.3997 1.0175 1.6067 1.5225 1.5477 1.1053 1.5596 1.5653 1.4598 1.4019 1.1039 1.1011 1.1042 1.4408 1.423 1.0889 1.4129 1.4072 1.0942 1.4083 1.0958 1.4271 1.0956 1.1134 1.0958 1.5307 1.1013 1.1042 1.5306 1.1017 1.1041 1.1026 1.1033 1.1059 1.1019 1.1036 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A79 A80 A81 A82 A83 14 15 9 9 20 13 13 16 9 9 9 10 10 11 6 6 6 8 8 14 8 8 12 8 8 8 27 27 28 10 10 16 7 7 10 1 1 3 2 2 4 7 7 12 12 12 19 16 16 21 17 17 21 5 5 6 18 18 19 1 1 1 24 24 38 2 2 2 25 25 40 22 22 22 42 42 43 23 23 23 45 45 46 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 20 31 31 16 32 32 10 11 26 11 26 26 8 14 15 14 15 15 12 13 13 27 28 29 28 29 29 16 17 17 10 30 30 3 9 9 4 9 9 12 18 18 19 33 33 21 34 34 21 35 35 6 36 36 19 37 37 24 38 39 38 39 39 25 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 116.4666 116.3767 124.5367 115.3126 119.5234 109.2803 125.2878 125.4109 110.9694 113.4761 104.1533 111.1739 108.2007 108.4762 109.3599 112.6908 107.2794 107.0839 111.1723 109.3001 127.9407 125.7677 106.2519 112.1923 111.7746 108.7558 106.8554 108.7956 108.3573 107.4132 133.9601 118.6002 109.8215 120.6533 129.3983 124.0933 112.098 123.7942 124.6276 111.3304 124.0088 107.2325 129.9878 122.7731 118.8653 120.4791 120.6551 117.2708 121.709 121.0189 121.425 119.483 119.092 125.2094 122.8061 111.9791 121.0611 119.4871 119.4511 110.1225 103.3646 108.4368 112.3566 111.7929 110.3809 109.6013 103.6058 108.3603 112.7579 111.753 110.3697 110.6408 110.6312 109.6326 108.8633 108.4412 108.5748 110.7311 110.8417 109.5006 108.0972 109.0649 108.5516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 14 14 14 23 23 15 15 15 20 20 20 31 31 31 9 9 31 31 16 16 32 32 13 13 32 32 10 10 10 11 11 11 26 26 26 9 9 11 11 26 26 9 9 9 10 10 10 26 26 26 6 6 8 8 15 15 6 6 8 8 14 14 8 8 13 13 8 8 12 12 10 10 17 17 10 10 16 16 7 7 12 12 12 12 33 33 16 16 34 34 17 17 35 35 1 1 1 38 38 38 39 39 39 2 2 2 40 40 40 41 41 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 14 14 22 22 22 15 15 23 23 23 9 9 9 9 9 9 20 20 20 20 13 13 13 13 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 9 24 38 39 4 9 25 40 41 8 14 15 8 14 15 5 36 5 36 10 30 10 30 12 18 12 18 6 14 15 6 14 15 6 14 15 12 13 12 13 12 13 27 28 29 27 28 29 27 28 29 1 3 1 3 1 3 2 4 2 4 2 4 16 17 16 17 7 30 7 30 7 18 7 18 19 33 19 33 21 34 21 34 21 35 21 35 19 37 19 37 18 37 18 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 6.2569 -175.0817 83.0617 -156.7117 -39.5488 9.0562 -172.9729 87.3332 -152.0908 -34.8544 -162.1481 78.8777 -41.4698 27.0127 -91.9616 147.6909 3.83 -176.9937 174.3098 -6.5139 -0.2375 176.0377 -178.6429 -2.3677 0.1505 -178.915 178.5535 -0.5119 -45.7326 76.6616 -164.0084 80.2953 -157.3106 -37.9806 -161.9396 -39.5455 79.7845 -89.8934 92.7192 142.8086 -34.5787 23.7887 -153.5986 -54.6739 65.3373 -175.072 71.2454 -168.7435 -49.1527 -169.8999 -49.8887 69.702 -17.3842 161.282 -137.6758 40.9904 101.7953 -79.5385 131.5455 -50.4687 -108.9307 69.0551 9.0669 -172.9473 -177.9182 0.1105 -0.1261 177.9026 178.0754 2.2228 0.2214 -175.6313 -0.0134 179.135 -178.3974 0.751 -178.1923 2.0581 -0.3347 179.9157 178.3991 -1.1953 -0.5393 179.8663 -0.2514 179.721 179.4977 -0.5299 -0.0709 -179.7691 179.5264 -0.1718 0.4696 -179.8321 -179.5029 0.1954 -64.9299 55.7996 175.5145 -179.5672 -58.8377 60.8772 55.6831 176.4126 -63.8724 -60.5991 59.3664 179.1 -175.4452 -55.4796 64.254 59.5398 179.5054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 324.20299999999975 AuxInfo=1/0/N:24,25,11,22,23,19,21,17,18,13,20,8,12,10,16,14,15,9,7,6,5,3,4,1,2/E:(1,2)(4,5)(16,17)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:47OOO1O1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s10;s7s10;s1s3s9;s2s4s9;s7s12;s12;s16;s17;s5s6;s18s19;s1;s2;s22;s23;s8;s11;s11;s11;s13;s6;s7;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.418532 0.000000 2.264489 2.728185 0.000000 4.614449 2.266144 4.212248 0.000000 3.446386 3.002828 4.552693 3.135590 0.000000 2.575642 3.356695 3.655564 3.088637 2.303137 0.000000 4.842618 6.861760 5.342288 6.563289 6.702845 4.426999 0.000000 3.483370 3.506550 2.978421 3.059241 4.370980 2.513977 3.738019 0.000000 2.401141 2.371803 2.466244 2.478836 2.911852 1.471995 4.565580 1.578397 0.000000 3.539999 4.723798 3.459176 4.478573 5.172108 2.973299 2.286463 1.495186 2.538941 0.000000 4.799869 4.210064 4.399775 2.846530 4.754970 3.083051 4.313267 1.528503 2.575183 2.490773 0.000000 3.710443 5.384510 3.385153 5.605529 6.143313 4.061125 2.293088 2.619312 3.482654 1.445754 3.799098 0.000000 4.302923 5.791188 4.731979 5.237697 5.608373 3.306981 1.407688 2.580082 3.450370 1.390292 2.982683 2.284294 0.000000 1.365567 2.508349 1.207153 3.693315 3.544341 2.502433 4.811224 2.507767 1.553271 2.975068 3.887653 3.265935 4.066014 0.000000 3.479651 1.362667 3.086719 1.204951 2.689103 2.468321 6.021695 2.557691 1.553936 3.891076 2.974451 4.848577 4.809166 2.530542 0.000000 4.545812 6.672674 4.685931 6.763970 7.001948 4.812155 1.404834 3.768021 4.596663 2.316763 4.702649 1.435204 2.280469 4.436404 6.058081 0.000000 3.905226 5.381166 2.948341 6.035634 6.687797 4.884575 3.615974 3.311783 3.999327 2.630500 4.635541 1.409473 3.679777 3.328584 5.166136 2.447430 0.000000 5.386588 7.739443 5.456266 8.052011 8.184242 6.080576 2.551785 5.056935 5.820177 3.668417 6.056946 2.492863 3.664678 5.394330 7.272913 1.410700 2.866704 0.000000 4.815331 6.616585 4.012267 7.407554 7.879016 6.094245 4.151571 4.673662 5.312759 3.817151 5.957247 2.404533 4.617565 4.478409 6.504259 2.767224 1.382900 2.446204 0.000000 3.074740 3.566450 4.480909 3.417626 1.215217 1.405081 5.654710 3.838270 2.546994 4.371659 4.234768 5.393989 4.599005 3.322480 2.928345 6.086539 6.134196 7.295774 7.296318 0.000000 5.477635 7.688387 5.151976 8.303499 8.549991 6.605694 3.739206 5.392657 6.089678 4.220213 6.559067 2.806598 4.611496 5.383647 7.435786 2.382204 2.446593 1.382432 1.420831 7.807797 0.000000 1.468952 4.339197 2.722382 5.907403 4.606930 4.033120 5.631724 4.725738 3.782110 4.610029 6.141998 4.356961 5.388134 2.423804 4.723780 5.066019 4.184524 5.562212 4.736940 4.377021 5.393353 0.000000 4.769379 1.470609 4.020548 2.751296 3.662318 4.604262 8.290313 4.804551 3.764986 6.119408 5.246219 6.805980 7.166917 3.952983 2.432905 8.119261 6.727375 9.181087 7.938650 4.530474 9.075512 5.545936 0.000000 2.435143 4.141563 3.158324 6.080843 4.648448 4.774293 7.059742 5.584084 4.417678 5.787792 6.932422 5.637227 6.675619 3.081152 4.909929 6.493268 5.300058 6.993989 5.872014 4.804260 6.692945 1.512546 5.032858 0.000000 5.245588 2.439807 5.094531 3.079471 3.117746 4.728372 8.878135 5.571499 4.337678 6.844476 5.830434 7.689058 7.694944 4.728846 3.017697 8.893503 7.800579 10.025149 9.033104 4.219624 10.062063 6.089286 1.511104 5.511560 0.000000 3.847596 3.413756 2.610655 3.311697 5.014960 3.443591 4.374158 1.127457 2.175274 2.136308 2.165374 2.739939 3.419346 2.628423 2.771702 4.082326 2.959377 5.203759 4.323473 4.680168 5.270016 4.881897 4.622290 5.608257 5.651835 0.000000 4.922780 4.576485 4.999254 3.002932 4.400971 2.749750 4.327328 2.195222 2.798922 2.872947 1.095791 4.304967 2.928497 4.256095 3.240914 4.995707 5.325326 6.399968 6.615267 3.746364 7.071471 6.345966 5.586027 7.164457 5.898876 3.098266 0.000000 5.268205 3.882085 4.618239 2.205925 4.762626 3.569685 5.398552 2.191482 2.890460 3.451512 1.101711 4.664236 4.075043 4.222056 2.681328 5.696933 5.293967 7.016647 6.647697 4.506884 7.396135 6.599822 4.664941 7.182505 5.263895 2.459774 1.753758 0.000000 5.597861 5.181735 5.054583 3.847766 5.833583 4.033867 4.158995 2.176091 3.532294 2.675921 1.096332 3.822796 2.983926 4.680334 4.011075 4.569349 4.689645 5.864505 5.911639 5.245629 6.410487 6.865251 6.199987 7.757094 6.865527 2.566746 1.775052 1.769842 0.000000 4.846553 6.059078 5.445735 5.151497 5.492172 3.285326 2.171950 2.984756 3.730595 2.230590 2.897500 3.339204 1.076346 4.646988 4.926199 3.298677 4.716113 4.640581 5.691763 4.432709 5.660782 6.059267 7.350359 7.276475 7.707600 3.968041 2.480544 3.964405 2.920336 0.000000 2.785989 4.268337 4.037059 3.944740 3.195067 1.022226 3.556406 2.624240 2.101772 2.547563 3.203934 3.610527 2.533960 2.913464 3.367799 4.100825 4.640118 5.375691 5.753732 2.103407 6.062400 4.155880 5.578159 5.158303 5.749715 3.659854 2.786644 3.949251 3.961676 2.507654 0.000000 5.637634 7.771790 6.308888 7.374267 7.366633 5.122697 1.000572 4.654935 5.440131 3.247004 5.067914 3.261301 2.150248 5.729428 6.888412 2.150750 4.529315 2.912112 4.899007 6.252350 4.246751 6.382157 9.193578 7.840470 9.703850 5.339576 4.944814 6.168103 4.844095 2.552937 4.175215 0.000000 3.779796 4.634822 2.227155 5.474579 6.368251 4.816167 4.465504 3.125365 3.676600 2.964631 4.482847 2.172432 4.237464 2.918384 4.587470 3.443916 1.093420 3.960073 2.162079 6.000160 3.443096 4.079505 5.890430 4.937902 7.074456 2.477961 5.287560 4.934540 4.656896 5.186395 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2.887483 0.000000 5.117532 7.053671 4.333959 7.776841 7.791662 5.911499 4.171126 4.773026 5.413125 3.862534 6.056549 2.436922 4.651662 4.723104 6.813525 2.792243 1.407204 2.468630 0.000000 2.990054 3.784403 4.528551 3.149087 1.261941 1.377201 5.403452 3.818972 2.517071 4.217443 4.395379 5.159587 4.436453 3.292711 2.886887 5.803753 5.916938 6.979768 7.055182 0.000000 5.934527 8.099534 5.526634 8.540092 8.411443 6.403052 3.761449 5.487177 6.186006 4.267053 6.649805 2.838400 4.642686 5.693979 7.679871 2.408956 2.472065 1.408332 1.427139 7.520194 0.000000 1.498359 4.279597 2.768608 5.779177 4.325968 4.167127 6.499267 4.902781 3.832078 5.100765 6.326728 4.920110 6.091351 2.447104 4.619084 5.881266 4.539875 6.439288 5.217351 4.359216 6.123944 0.000000 4.695451 1.499971 4.298824 2.782319 3.910783 4.713620 8.388921 4.819798 3.830902 6.227721 5.024218 7.109229 7.174909 4.069059 2.450135 8.385069 7.209343 9.551769 8.516860 4.707294 9.589515 5.439734 0.000000 2.483146 4.064615 3.332709 5.918372 4.480090 4.971148 7.857153 5.721645 4.488214 6.236527 7.004705 6.216018 7.292573 3.182432 4.788896 7.291979 5.777509 7.907129 6.515321 4.920373 7.538173 1.530653 4.877681 0.000000 4.841366 2.476483 5.108624 3.435008 3.462708 4.992569 9.050757 5.774374 4.485368 7.044281 6.065981 7.915689 7.875098 4.641376 3.217254 9.101690 8.064346 10.248136 9.320581 4.556300 10.326844 5.483522 1.530581 4.720806 0.000000 3.828114 3.410011 2.374213 3.718166 5.083631 3.385913 4.394644 1.105272 2.161390 2.142668 2.168229 2.804065 3.428854 2.521889 2.947758 4.142784 3.052446 5.283846 4.442382 4.631353 5.381173 4.830310 4.735307 5.549483 5.858753 0.000000 5.230375 4.377629 4.959573 2.756881 4.642640 2.996684 4.332834 2.214628 2.873866 2.906972 1.103890 4.354742 2.944195 4.352957 3.099655 5.029197 5.397149 6.435737 6.702518 3.962922 7.144386 6.658795 5.290616 7.353297 6.125721 3.100370 0.000000 5.332736 3.576584 4.388527 2.518474 5.087197 3.795564 5.423983 2.207259 2.949583 3.491308 1.101062 4.733304 4.106070 4.158700 2.686351 5.754617 5.384222 7.082042 6.757534 4.761983 7.494872 6.596683 4.349738 7.049112 5.525939 2.466334 1.770810 0.000000 5.818719 4.991824 4.881422 3.994468 6.041832 4.160839 4.154382 2.171061 3.577850 2.680055 1.104171 3.839626 2.993276 4.694524 4.013191 4.581506 4.713651 5.875647 5.949797 5.370676 6.444692 7.070915 5.998424 7.842471 7.117694 2.551008 1.795327 1.788105 0.000000 5.443646 6.052459 5.606090 4.826048 5.503640 3.318974 2.168308 3.009151 3.797273 2.255869 2.915515 3.358863 1.088897 4.915984 4.814394 3.307185 4.750557 4.644859 5.737553 4.383634 5.697800 6.781831 7.245412 7.888174 7.896858 3.973639 2.482710 3.982825 2.921175 0.000000 3.173616 4.419376 4.115331 3.709007 3.242057 1.026796 3.332964 2.568079 2.119228 2.352072 3.313112 3.336609 2.384418 3.050807 3.325376 3.818613 4.382801 5.081434 5.493463 2.084388 5.784368 4.591572 5.681562 5.617793 6.017589 3.542047 2.991217 4.097039 4.012745 2.532086 0.000000 6.332799 7.904612 6.600248 7.131944 7.214654 4.983294 1.017543 4.691916 5.492262 3.269351 5.098477 3.271204 2.154695 6.069102 6.846814 2.155224 4.549847 2.908284 4.926146 6.000274 4.271101 7.344879 9.265431 8.728153 9.872514 5.373708 4.948912 6.198358 4.850704 2.545818 3.989551 0.000000 3.824854 5.026408 2.340347 5.982052 6.370427 4.684464 4.478043 3.212947 3.763511 2.993536 4.580430 2.191327 4.267382 3.000841 4.947586 3.462959 1.094230 3.981654 2.178935 5.853376 3.464319 4.128553 6.445944 5.164524 7.370984 2.586728 5.382174 5.045468 4.694327 5.235892 4.597985 5.456087 0.000000 6.842737 9.031302 6.878358 8.938963 8.734585 6.588477 2.891770 6.019599 6.780089 4.530918 6.895470 3.501602 4.213191 6.706831 8.308103 2.196466 3.983259 1.095784 3.465975 7.637995 2.185098 7.333368 10.513872 8.831034 11.163355 6.273208 7.104549 7.910173 6.600533 5.058434 5.721332 2.862318 5.077420 0.000000 5.538272 7.422939 4.567084 8.412671 8.406907 6.692815 5.265638 5.516106 6.065296 4.795797 6.830763 3.431371 5.693924 5.166116 7.372362 3.887611 2.167506 3.449474 1.095586 7.785695 2.181164 5.368107 8.837222 6.542283 9.652954 5.019124 7.556344 7.423042 6.743739 6.775148 6.382021 6.016804 2.504372 4.357002 0.000000 3.737200 4.896136 5.454857 4.051269 2.086781 2.069813 5.370587 4.545959 3.450554 4.648940 5.042192 5.542484 4.556375 4.207128 3.944859 5.926811 6.431402 7.048946 7.461697 1.113399 7.732523 5.017615 5.776392 5.697316 5.520004 5.455657 4.447388 5.539567 5.925390 4.395461 2.306675 5.800322 6.531429 7.567891 8.261003 0.000000 6.815344 9.100193 6.436902 9.619526 9.391602 7.439904 4.692836 6.575501 7.242456 5.361139 7.735366 3.933918 5.679325 6.661153 8.734941 3.408364 3.454217 2.168704 2.185218 8.510695 1.095754 6.840287 10.585861 8.242299 11.302271 6.428586 8.232915 8.571964 7.496929 6.714199 6.814514 5.063396 4.355785 2.512418 2.498593 8.682838 0.000000 2.054461 5.180228 3.757516 6.447124 4.573487 4.481787 6.599689 5.563522 4.479775 5.537515 6.986802 5.278908 6.345534 3.272122 5.367413 6.013688 4.999488 6.454456 5.500118 4.507545 6.201148 1.101307 6.312536 2.199584 6.183290 5.632884 7.200989 7.363508 7.719588 7.026922 4.776335 7.347086 4.796480 7.238099 5.691801 4.944751 6.835580 0.000000 2.123889 4.653132 2.455885 6.236607 5.198866 4.647152 6.324177 4.851636 4.101444 4.938766 6.351467 4.497555 6.038319 2.586340 5.022138 5.502502 3.836179 5.918522 4.381221 5.107097 5.404809 1.104224 5.894785 2.194807 6.173286 4.588529 6.831825 6.650202 6.961530 6.853940 4.943248 7.208435 3.367710 6.864884 4.393004 5.779242 6.067734 1.810861 0.000000 5.132317 2.059407 4.364789 3.739009 4.863317 5.535908 8.972071 5.322241 4.478805 6.737378 5.607411 7.474958 7.810763 4.436552 3.264424 8.826256 7.379768 9.917003 8.632786 5.639157 9.809768 5.640941 1.101708 4.923135 2.204780 5.012504 6.039349 4.873224 6.487673 7.979726 6.469464 9.895511 6.501498 10.927055 8.825978 6.731575 10.764206 6.600232 5.961671 0.000000 5.422942 2.124218 4.938593 2.413847 4.278824 4.920209 8.462113 4.858203 4.093324 6.329441 4.713403 7.364200 7.163703 4.674066 2.561801 8.597096 7.605777 9.841047 8.966916 4.968433 9.985433 6.331762 1.104110 5.905444 2.194160 4.855952 4.906606 3.897461 5.652517 7.095543 5.838591 9.297159 6.895722 10.772697 9.362073 5.984928 11.018334 7.185324 6.757226 1.810974 0.000000 2.782482 3.402753 2.858666 5.507389 4.629262 5.041580 7.975018 5.401686 4.267208 6.127223 6.601767 6.186427 7.297001 2.986544 4.354256 7.403948 5.686587 8.094773 6.537471 5.136083 7.689039 2.179137 4.143930 1.102648 4.222035 5.077268 7.060274 6.506111 7.426342 7.876638 5.761640 8.903722 4.909986 9.083990 6.525236 6.053113 8.439977 3.109899 2.519661 4.020795 5.189528 0.000000 2.709423 4.042568 4.006121 5.696163 3.874086 4.858397 8.181905 6.016706 4.595337 6.596574 7.177496 6.762299 7.532061 3.566774 4.700705 7.782843 6.519307 8.493368 7.334364 4.508400 8.270997 2.179471 4.664916 1.103254 4.182032 6.005857 7.380203 7.191356 8.106344 8.002700 5.594472 9.004701 5.968523 9.370130 7.465084 5.237710 9.015264 2.546113 3.107444 4.866671 5.682076 1.794330 0.000000 3.439714 5.086063 4.142834 7.012792 5.511395 6.017050 8.650930 6.703801 5.546861 7.130474 8.032634 6.945980 8.198483 4.165481 5.877561 7.973192 6.351117 8.435598 6.903047 5.951046 7.927567 2.168749 5.804455 1.105922 5.594455 6.457616 8.418353 8.081855 8.828019 8.853882 6.604486 9.509258 5.741524 9.341322 6.779677 6.660153 8.516757 2.545070 2.557691 5.722830 6.865608 1.791757 1.793753 0.000000 4.693162 2.739327 5.326681 3.005071 2.642619 4.419471 8.612795 5.581890 4.216454 6.758992 5.802030 7.730294 7.424381 4.618620 3.002291 8.803870 8.055793 9.996260 9.326595 3.781447 10.212954 5.533174 2.179639 4.981648 1.101884 5.873295 5.672713 5.378908 6.892770 7.344491 5.433967 9.365230 7.489103 10.846415 9.767859 4.653802 11.210491 6.100231 6.320806 3.112713 2.543663 4.678293 4.322797 5.927857 0.000000 4.430293 2.731798 4.867171 4.160146 3.551502 5.146055 9.168986 6.037163 4.644416 7.195909 6.580436 7.897334 8.099698 4.447294 3.656076 9.089005 7.908815 10.136298 9.074890 4.672239 10.110083 4.808204 2.182306 3.847035 1.103567 6.052235 6.703727 6.145513 7.624363 8.243424 6.157750 10.012516 7.193165 11.064298 9.325645 5.622812 11.031209 5.477876 5.541647 2.535338 3.109767 3.414269 3.255556 4.631554 1.785347 0.000000 5.935050 3.435797 6.119708 4.194352 4.403815 6.028158 10.089580 6.749651 5.532889 8.069335 6.901802 8.974213 8.879324 5.724567 4.173926 10.170529 9.112358 11.331528 10.374973 5.534539 11.404846 6.506722 2.167138 5.619483 1.106120 6.805236 6.939685 6.256233 7.932180 8.843007 7.050398 10.900672 8.385020 12.249286 10.680271 6.443248 12.380727 7.196475 7.190391 2.570860 2.534910 5.086803 5.043525 6.400477 1.798299 1.793907 0.000000 0.3764654 0.1580395 0.1356460 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= 281 282 283 283 283 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16578 LenP2D= 51502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.09D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 284 284 284 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1182.68765933669 -1182.49256801122 0.195091325470 -1183.02778776228 -0.535219751061 -1183.09575170087 -0.067963938586 -1183.23487902868 -0.139127327810 -1183.24315393105 -0.008274902375 -1183.24421295512 -0.001059024070 -1183.24440551784 -0.000192562719 -1183.24442992031 -0.000024402470 -1183.24459285899 -0.000162938679 -1183.24459584096 -0.000002981971 -1183.24459370774 0.000002133228 -1183.24459751382 -0.000003806083 -1183.24459766576 -0.000000151943 -1183.24459767128 -0.000000005522 -1183.24459767190 -0.000000000614 -1183.24459767192 -0.000000000020 -1183.24459767192 0.000000000003 -1183.24459767 18 1.178833026187e+03 -7.546279663849e+03 2.793575059340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64392332e+00 2.54145664e-03 9.87352504e-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 44 45 46 47 8 8 8 8 8 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 1 1 1 -0.002071129 -0.005286905 0.017000046 0.008939418 0.011796905 -0.001931153 0.007845378 0.013451853 -0.063955833 -0.039006276 -0.055229932 0.005987617 -0.055561978 0.029147230 -0.014102287 -0.004330088 -0.001100552 0.007082297 -0.014691439 0.007658492 -0.015442421 -0.005700779 -0.002919655 -0.012688425 -0.002957098 0.002764104 0.002768461 0.003267473 0.002785004 -0.002486669 -0.010565223 -0.010226280 -0.005897665 0.006063520 -0.004828666 0.009734828 0.009413016 0.004482248 0.002120977 -0.010248951 -0.017553207 0.049302122 0.034520404 0.046415539 -0.002356113 0.001224780 -0.002810526 0.005710198 -0.016524440 -0.002728479 -0.004640280 -0.004738714 -0.011464117 0.013606631 0.012152578 0.006783560 -0.006547507 0.058022497 -0.033818203 -0.004258964 0.005016106 0.011366537 -0.013399576 0.008236943 0.000239104 0.006007550 0.002713250 0.006358569 -0.008326654 -0.009201121 0.005131354 -0.006033517 -0.005623030 -0.001495552 0.015054936 -0.000567678 -0.000402420 0.011971737 0.000142857 -0.000302946 0.006247771 0.001592877 0.000107621 0.001121968 0.005799888 -0.001754683 -0.001640677 -0.002445503 -0.006865405 0.005328687 0.002190889 -0.000517297 0.003500048 0.009823795 -0.005809837 0.010232660 0.001310791 0.000528612 -0.000896413 0.007199478 -0.001048036 0.003559544 -0.000068289 0.002617291 -0.003839917 0.004653981 -0.000939013 0.005782235 0.004158697 0.001472904 -0.000636691 0.002004618 0.006000033 -0.004128654 0.000583911 0.002526613 0.000198899 -0.007098048 -0.002591152 -0.001214891 -0.003257686 0.000621822 -0.001907967 0.001425279 -0.000810399 -0.001656091 -0.000403541 -0.000473140 0.004779764 0.003878478 0.005505061 0.000229972 -0.000571592 -0.001704531 -0.001155850 -0.000434244 0.001388122 -0.003765067 -0.006114056 0.003532355 -0.004419665 0.063955833 0.014243717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1183.26752079871 -1183.26753610543 -0.000015306715 -1183.26753385121 0.000002254219 -1183.26753633708 -0.000002485874 -1183.26753639277 -0.000000055684 -1183.26753640118 -0.000000008411 -1183.26753640219 -0.000000001005 -1183.26753640224 -0.000000000057 -1183.26753640215 0.000000000091 -1183.26753640 9 1.177663589738e+03 -7.463624214795e+03 2.752938938676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804588 -18.801122 -18.758301 -18.755185 -18.735264 -14.054050 -14.029309 -10.029841 -10.028628 -9.992562 -9.982660 -9.954105 -9.949095 -9.945142 -9.943369 -9.929196 -9.913375 -9.910944 -9.910234 -9.905683 -9.899793 -9.899051 -9.888166 -9.882874 -9.878659 -1.012057 -1.003155 -0.944866 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57.407566 57.400098 57.408360 57.403835 57.387933 57.395598 57.382559 57.404880 57.396913 57.399829 57.388573 57.393725 57.383756 80.072527 80.073082 105.850342 105.846274 105.842869 105.839137 105.837891 1.177663589738D+03 PT14874.700S 2018-04-10T09:32:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O 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 H H H -0.255061 -0.255885 -0.210753 -0.195988 -0.212372 -0.377581 -0.420687 -0.318278 0.124848 0.441319 -0.748026 0.070415 -0.480549 0.261600 0.237232 0.210334 -0.388322 -0.364149 -0.298341 -0.052515 -0.212934 -0.259634 -0.265568 -0.686650 -0.704173 0.261441 0.212097 0.268934 0.221957 0.292742 0.315645 0.301482 0.279163 0.234474 0.229662 0.172832 0.225780 0.215482 0.236557 0.214052 0.226206 0.260197 0.235997 0.219264 0.249668 0.274641 0.213447 0.00000 -14.05405 -14.02931 -10.02984 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13240 0.85924 0.95213 0.90077 1.23263 1.00261 1.18079 0.44487 0.18662 0.35514 1.13240 0.85925 0.95101 0.90339 1.05446 1.16683 1.19551 0.25320 0.35152 0.38852 1.13251 0.85913 0.97168 0.86969 1.04589 1.27434 1.06266 0.38018 0.42362 0.23344 1.13252 0.85912 0.97499 0.86455 1.21356 1.08520 1.08069 0.34931 0.29351 0.37016 1.13252 0.85919 0.97278 0.87133 1.04150 1.03079 1.30273 0.26532 0.34351 0.43902 1.15917 0.83107 0.82379 0.73096 1.04217 1.13337 0.93738 0.22813 0.40181 0.07656 1.15912 0.83116 0.82495 0.73174 0.98521 1.06408 1.07382 0.13299 0.29679 0.31321 1.17431 0.81397 0.71643 0.68365 0.84182 0.86140 0.91638 0.06330 0.05749 0.18417 1.17439 0.81374 0.72445 0.64300 0.87835 0.88386 0.79060 0.01151 0.02077 -0.06760 1.17429 0.81390 0.73898 0.41448 0.89404 0.86570 0.85372 -0.20073 -0.00374 0.04698 1.17422 0.81427 0.72315 0.72314 0.92582 0.85892 0.93089 0.19159 0.16242 0.22774 1.17431 0.81379 0.74662 0.50822 0.88506 0.87071 0.86756 -0.09708 0.09180 0.05992 1.17432 0.81411 0.74632 0.55814 0.80394 0.90856 0.89296 0.11751 0.22616 0.23011 1.17463 0.81375 0.80480 0.25935 0.73865 0.86378 0.82994 0.14945 0.04146 0.06019 1.17461 0.81377 0.80084 0.25792 0.89195 0.79417 0.74834 0.06088 0.08380 0.13826 1.17433 0.81392 0.75919 0.31909 0.95248 0.81678 0.82276 -0.08434 0.10032 0.10634 1.17437 0.81397 0.75149 0.57270 0.94018 0.83222 0.84462 0.11396 0.16729 0.18921 1.17432 0.81415 0.74540 0.53452 0.90773 0.85879 0.86660 0.10279 0.17093 0.18124 1.17439 0.81414 0.75110 0.53331 0.90382 0.85097 0.85449 -0.01894 0.22303 0.19055 1.17454 0.81427 0.80017 0.34914 0.82445 0.75807 0.92793 0.09921 0.14364 0.14028 1.17442 0.81417 0.75427 0.53035 0.92864 0.83468 0.83691 0.11671 0.12356 0.10018 1.17445 0.81414 0.75211 0.60985 0.92248 0.67823 0.96972 0.11599 0.04851 0.17161 1.17446 0.81415 0.75175 0.61264 0.65268 0.97523 0.94216 0.05666 0.14492 0.14101 1.17422 0.81440 0.72760 0.67875 0.87825 0.90387 0.93818 0.13937 0.17751 0.23403 1.17422 0.81438 0.72728 0.68229 0.90786 0.91187 0.90133 0.17592 0.19710 0.16939 0.51017 0.20953 0.51030 0.26671 0.51187 0.24912 0.50987 0.26873 0.51398 0.19531 0.48584 0.18690 0.49321 0.19870 0.51105 0.20960 0.51477 0.25639 0.51608 0.25946 0.51225 0.32151 0.51600 0.26072 0.51608 0.26086 0.51032 0.25624 0.51607 0.26342 0.51042 0.25450 0.50805 0.23780 0.50760 0.25432 0.50716 0.28085 0.50504 0.21351 0.50898 0.26940 0.50721 0.28817 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 44 45 46 47 O O O O O 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 H H H -0.247211 -0.256090 -0.253138 -0.223605 -0.258689 -0.364401 -0.413061 -0.312920 0.126930 0.402390 -0.732163 0.079094 -0.472147 0.263999 0.235457 0.219121 -0.400003 -0.356475 -0.276871 -0.031698 -0.213883 -0.257095 -0.265645 -0.666186 -0.661640 0.280307 0.222996 0.239005 0.221397 0.290711 0.327261 0.308098 0.279351 0.228840 0.224458 0.166241 0.223283 0.223061 0.233440 0.220511 0.235074 0.254146 0.238077 0.211987 0.281446 0.221623 0.204618 0.00000 1.50726958e+00 -2.81612489e-01 4.71832730e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8311 -0.7158 1.1993 4.0777 -136.3885 -131.2049 -145.9989 -10.6298 19.4336 -9.7038 1.4756 6.6592 -8.1348 -10.6298 19.4336 -9.7038 20.5444 96.5287 -57.0097 29.1504 28.6528 -46.3967 23.6451 0.6241 2.0918 -35.6760 -6338.9465 -2663.3720 -1253.1150 377.5146 569.5226 474.5837 23.8803 360.2715 20.1309 -1623.9358 -1425.7075 -653.9554 -127.5836 199.3152 192.4539 0 -1183.2675364 6.532E-9 1.61E-5 1.0971078,4.9509337,-6.0480415,-7.9029806,14.4484376,-7.2145044 C01 [X(C18H22N2O5)] 1.5072696 -0.2816125 0.4718327 @ 0.000013152 0.000020046 0.000034554 0.000004944 0.000013573 0.000005434 0.000002218 -0.000000031 0.000043737 0.000000388 -0.000001071 -0.000017383 0.000014210 0.000004335 0.000005271 -0.000031965 0.000016258 -0.000039218 -0.000001141 0.000040600 0.000042603 0.000001551 -0.000023081 -0.000012755 0.000025835 -0.000002105 0.000026442 -0.000009423 0.000000354 -0.000006154 0.000013812 -0.000008378 -0.000007772 0.000009744 -0.000004997 -0.000008451 0.000014310 -0.000018182 -0.000028702 -0.000058249 -0.000000727 -0.000053528 0.000009514 0.000008031 0.000081566 0.000001059 -0.000011872 -0.000017180 0.000003671 -0.000000997 -0.000008371 -0.000001041 0.000004613 -0.000004697 -0.000004236 -0.000008941 0.000004732 -0.000024711 0.000042083 -0.000008378 -0.000006176 -0.000001860 0.000003007 -0.000002165 -0.000038970 0.000005330 -0.000014338 -0.000015379 -0.000006172 -0.000004482 -0.000000703 -0.000016595 0.000025264 -0.000014263 -0.000000701 0.000009656 -0.000009399 0.000000720 0.000003185 0.000005998 0.000006694 0.000006780 -0.000005925 -0.000000253 -0.000004158 -0.000003219 0.000008074 0.000006083 0.000001423 0.000004190 0.000006726 0.000010483 -0.000009984 0.000003671 -0.000009341 -0.000013939 0.000001314 -0.000003751 0.000002075 0.000000259 0.000003679 -0.000001888 -0.000002946 -0.000004070 -0.000003368 0.000000184 -0.000006969 0.000004384 -0.000001253 -0.000002297 -0.000003864 -0.000000991 0.000004712 -0.000012454 0.000001298 0.000002953 -0.000005381 -0.000003480 0.000001851 0.000008993 -0.000010398 0.000004314 -0.000002998 0.000000087 0.000002538 -0.000003967 0.000000380 0.000000079 0.000000993 -0.000002681 0.000006121 0.000003207 0.000004063 -0.000003850 0.000005880 -0.000001553 0.000017872 -0.000002248 0.000002031 -0.000011537 -0.000001482 324.20299999999975 AuxInfo=1/0/N:24,25,11,22,23,19,21,17,18,13,20,8,12,10,16,14,15,9,7,6,5,3,4,1,2/E:(1,2)(4,5)(16,17)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:47OOO1O1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s10;s7s10;s1s3s9;s2s4s9;s7s12;s12;s16;s17;s5s6;s18s19;s1;s2;s22;s23;s8;s11;s11;s11;s13;s6;s7;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000292165 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H22N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.20299999999975 0 1 AuxInfo=1/0/N:24,25,11,22,23,19,21,17,18,13,20,8,12,10,16,14,15,9,7,6,5,3,4,1,2/E:(1,2)(4,5)(16,17)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:47OOO1O1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s10;s7s10;s1s3s9;s2s4s9;s7s12;s12;s16;s17;s5s6;s18s19;s1;s2;s22;s23;s8;s11;s11;s11;s13;s6;s7;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22730.inp" -scrdir="/scratch/" chk=000292165-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 000292165 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 16 16 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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 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| 0.000380 0.000077 0.114146 0.025213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.028927e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2349.7541881791 294 688 294 92 92 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 47 47 47 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 0 0 0 0 324.20299999999975 AuxInfo=1/0/N:24,25,11,22,23,19,21,17,18,13,20,8,12,10,16,14,15,9,7,6,5,3,4,1,2/E:(1,2)(4,5)(16,17)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:47OOO1O1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s10;s7s10;s1s3s9;s2s4s9;s7s12;s12;s16;s17;s5s6;s18s19;s1;s2;s22;s23;s8;s11;s11;s11;s13;s6;s7;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.389237 0.000000 2.325237 2.909744 0.000000 4.461492 2.330173 4.438278 0.000000 3.143228 3.283558 4.638783 2.995930 0.000000 2.674697 3.503882 3.680102 2.910458 2.343770 0.000000 5.482321 6.998160 5.601315 6.391984 6.564273 4.268242 0.000000 3.660226 3.488393 2.910763 3.208421 4.448713 2.508553 3.764242 0.000000 2.439697 2.436243 2.484836 2.488729 2.942244 1.466124 4.607803 1.606712 0.000000 3.951496 4.825933 3.573278 4.500610 5.136602 2.854157 2.292995 1.522547 2.578872 0.000000 5.005938 4.012082 4.271621 2.922770 4.980631 3.256798 4.338842 1.547695 2.637824 2.532943 0.000000 4.127021 5.636219 3.616710 5.760447 6.051762 3.873931 2.286881 2.680001 3.541272 1.459823 3.864042 0.000000 4.869379 5.850910 4.907059 5.044832 5.545043 3.217765 1.400358 2.603613 3.495067 1.401931 3.014843 2.289542 0.000000 1.378963 2.599325 1.252537 3.739354 3.489653 2.519152 5.122695 2.546818 1.559630 3.174380 3.915732 3.513130 4.328960 0.000000 3.365209 1.382345 3.225039 1.248174 2.732306 2.441950 6.004645 2.616962 1.565325 3.939983 2.942049 5.005455 4.759855 2.548821 0.000000 5.118923 6.919443 4.991700 6.779492 6.855941 4.612095 1.399678 3.824097 4.656763 2.337909 4.757350 1.440787 2.283523 4.752143 6.154339 0.000000 4.145671 5.741984 3.180630 6.389257 6.620900 4.704975 3.622397 3.388348 4.073666 2.653313 4.716781 1.423014 3.698856 3.516667 5.443809 2.462465 0.000000 5.956437 8.062700 5.822642 8.121537 8.009775 5.861907 2.548921 5.123322 5.890830 3.693682 6.116395 2.505185 3.667874 5.729341 7.416064 1.412879 2.887484 0.000000 5.117532 7.053671 4.333959 7.776842 7.791662 5.911500 4.171126 4.773027 5.413126 3.862536 6.056551 2.436923 4.651662 4.723104 6.813525 2.792243 1.407205 2.468631 0.000000 2.990053 3.784403 4.528551 3.149086 1.261941 1.377201 5.403452 3.818971 2.517071 4.217443 4.395380 5.159587 4.436453 3.292711 2.886887 5.803754 5.916938 6.979769 7.055183 0.000000 5.934527 8.099533 5.526634 8.540092 8.411442 6.403051 3.761449 5.487177 6.186006 4.267053 6.649806 2.838399 4.642685 5.693979 7.679870 2.408955 2.472065 1.408332 1.427139 7.520194 0.000000 1.498359 4.279597 2.768608 5.779177 4.325968 4.167127 6.499266 4.902780 3.832077 5.100765 6.326728 4.920110 6.091350 2.447104 4.619083 5.881265 4.539875 6.439288 5.217351 4.359215 6.123943 0.000000 4.695451 1.499971 4.298824 2.782319 3.910783 4.713620 8.388920 4.819797 3.830902 6.227721 5.024218 7.109229 7.174909 4.069059 2.450135 8.385069 7.209343 9.551770 8.516860 4.707294 9.589515 5.439734 0.000000 2.483147 4.064616 3.332710 5.918372 4.480090 4.971149 7.857152 5.721645 4.488214 6.236528 7.004706 6.216018 7.292573 3.182432 4.788897 7.291978 5.777509 7.907130 6.515321 4.920374 7.538172 1.530653 4.877681 0.000000 4.841366 2.476483 5.108625 3.435008 3.462709 4.992569 9.050757 5.774374 4.485368 7.044282 6.065981 7.915689 7.875098 4.641376 3.217255 9.101690 8.064346 10.248137 9.320582 4.556300 10.326844 5.483522 1.530581 4.720807 0.000000 3.828115 3.410011 2.374213 3.718167 5.083632 3.385913 4.394643 1.105273 2.161390 2.142668 2.168229 2.804065 3.428854 2.521890 2.947758 4.142784 3.052446 5.283846 4.442383 4.631354 5.381172 4.830310 4.735307 5.549483 5.858754 0.000000 5.230374 4.377629 4.959573 2.756882 4.642640 2.996684 4.332833 2.214628 2.873865 2.906971 1.103890 4.354741 2.944195 4.352956 3.099656 5.029197 5.397148 6.435737 6.702518 3.962922 7.144386 6.658795 5.290616 7.353297 6.125721 3.100369 0.000000 5.332735 3.576583 4.388526 2.518474 5.087196 3.795563 5.423982 2.207259 2.949582 3.491307 1.101061 4.733303 4.106070 4.158700 2.686351 5.754617 5.384221 7.082042 6.757534 4.761982 7.494872 6.596683 4.349738 7.049112 5.525940 2.466334 1.770809 0.000000 5.818719 4.991824 4.881422 3.994469 6.041832 4.160839 4.154381 2.171062 3.577850 2.680055 1.104172 3.839626 2.993276 4.694524 4.013191 4.581506 4.713650 5.875647 5.949797 5.370677 6.444692 7.070915 5.998424 7.842472 7.117695 2.551007 1.795327 1.788105 0.000000 5.443645 6.052458 5.606089 4.826048 5.503639 3.318973 2.168308 3.009150 3.797273 2.255868 2.915515 3.358863 1.088897 4.915983 4.814394 3.307186 4.750556 4.644859 5.737553 4.383634 5.697799 6.781830 7.245411 7.888174 7.896858 3.973638 2.482710 3.982824 2.921175 0.000000 3.173617 4.419375 4.115331 3.709007 3.242057 1.026796 3.332964 2.568078 2.119228 2.352072 3.313112 3.336609 2.384418 3.050807 3.325376 3.818613 4.382801 5.081435 5.493464 2.084388 5.784368 4.591572 5.681562 5.617794 6.017589 3.542047 2.991216 4.097038 4.012746 2.532085 0.000000 6.332799 7.904611 6.600247 7.131944 7.214653 4.983293 1.017543 4.691916 5.492262 3.269350 5.098477 3.271204 2.154694 6.069102 6.846814 2.155225 4.549847 2.908284 4.926146 6.000275 4.271101 7.344878 9.265431 8.728153 9.872514 5.373708 4.948912 6.198357 4.850703 2.545817 3.989551 0.000000 3.824854 5.026408 2.340347 5.982053 6.370427 4.684464 4.478043 3.212947 3.763512 2.993537 4.580431 2.191327 4.267382 3.000841 4.947586 3.462959 1.094230 3.981655 2.178935 5.853376 3.464319 4.128552 6.445944 5.164524 7.370985 2.586729 5.382174 5.045468 4.694327 5.235891 4.597986 5.456087 0.000000 6.842737 9.031302 6.878358 8.938963 8.734585 6.588477 2.891770 6.019599 6.780089 4.530919 6.895471 3.501602 4.213191 6.706831 8.308103 2.196466 3.983259 1.095783 3.465975 7.637996 2.185098 7.333367 10.513872 8.831034 11.163356 6.273208 7.104549 7.910173 6.600533 5.058435 5.721333 2.862319 5.077420 0.000000 5.538272 7.422938 4.567085 8.412672 8.406907 6.692815 5.265637 5.516107 6.065297 4.795798 6.830763 3.431371 5.693924 5.166116 7.372361 3.887610 2.167506 3.449474 1.095585 7.785696 2.181163 5.368107 8.837223 6.542283 9.652955 5.019123 7.556343 7.423041 6.743738 6.775147 6.382022 6.016804 2.504371 4.357002 0.000000 3.737199 4.896135 5.454856 4.051268 2.086780 2.069813 5.370586 4.545958 3.450553 4.648939 5.042191 5.542484 4.556375 4.207128 3.944859 5.926811 6.431402 7.048946 7.461697 1.113398 7.732522 5.017614 5.776391 5.697316 5.520004 5.455657 4.447388 5.539566 5.925390 4.395460 2.306674 5.800322 6.531429 7.567891 8.261003 0.000000 6.815344 9.100192 6.436901 9.619526 9.391601 7.439904 4.692836 6.575501 7.242456 5.361140 7.735366 3.933918 5.679325 6.661153 8.734940 3.408363 3.454217 2.168704 2.185217 8.510695 1.095754 6.840286 10.585861 8.242299 11.302271 6.428586 8.232915 8.571963 7.496929 6.714198 6.814514 5.063395 4.355785 2.512418 2.498592 8.682837 0.000000 2.054461 5.180228 3.757516 6.447124 4.573486 4.481787 6.599689 5.563521 4.479775 5.537515 6.986802 5.278908 6.345533 3.272121 5.367413 6.013688 4.999487 6.454456 5.500118 4.507546 6.201147 1.101307 6.312535 2.199583 6.183291 5.632884 7.200989 7.363507 7.719588 7.026922 4.776335 7.347086 4.796479 7.238099 5.691801 4.944751 6.835579 0.000000 2.123889 4.653132 2.455885 6.236607 5.198866 4.647151 6.324176 4.851635 4.101444 4.938766 6.351467 4.497554 6.038318 2.586340 5.022137 5.502501 3.836178 5.918522 4.381220 5.107097 5.404808 1.104224 5.894785 2.194808 6.173286 4.588529 6.831824 6.650201 6.961530 6.853939 4.943248 7.208434 3.367709 6.864883 4.393004 5.779241 6.067733 1.810861 0.000000 5.132316 2.059408 4.364789 3.739009 4.863317 5.535908 8.972071 5.322240 4.478805 6.737378 5.607411 7.474958 7.810764 4.436552 3.264423 8.826256 7.379768 9.917004 8.632786 5.639157 9.809768 5.640942 1.101708 4.923135 2.204780 5.012505 6.039349 4.873225 6.487673 7.979726 6.469464 9.895510 6.501498 10.927055 8.825978 6.731574 10.764206 6.600232 5.961671 0.000000 5.422942 2.124219 4.938593 2.413847 4.278825 4.920209 8.462112 4.858203 4.093324 6.329441 4.713403 7.364200 7.163703 4.674066 2.561801 8.597096 7.605776 9.841047 8.966917 4.968433 9.985432 6.331762 1.104110 5.905445 2.194160 4.855952 4.906606 3.897461 5.652518 7.095543 5.838591 9.297159 6.895722 10.772697 9.362072 5.984927 11.018334 7.185323 6.757226 1.810973 0.000000 2.782482 3.402753 2.858666 5.507389 4.629262 5.041580 7.975017 5.401686 4.267208 6.127223 6.601767 6.186427 7.297001 2.986544 4.354256 7.403947 5.686586 8.094774 6.537471 5.136083 7.689038 2.179137 4.143931 1.102649 4.222036 5.077268 7.060274 6.506110 7.426342 7.876637 5.761640 8.903722 4.909985 9.083989 6.525236 6.053112 8.439976 3.109898 2.519661 4.020795 5.189528 0.000000 2.709423 4.042568 4.006121 5.696163 3.874086 4.858398 8.181905 6.016705 4.595337 6.596574 7.177497 6.762299 7.532061 3.566775 4.700705 7.782843 6.519307 8.493369 7.334364 4.508400 8.270997 2.179472 4.664916 1.103254 4.182033 6.005858 7.380203 7.191355 8.106344 8.002700 5.594473 9.004701 5.968523 9.370130 7.465085 5.237710 9.015264 2.546113 3.107444 4.866670 5.682076 1.794330 0.000000 3.439713 5.086062 4.142834 7.012792 5.511395 6.017050 8.650929 6.703800 5.546860 7.130474 8.032634 6.945980 8.198482 4.165481 5.877560 7.973191 6.351116 8.435598 6.903047 5.951046 7.927567 2.168749 5.804454 1.105922 5.594455 6.457616 8.418352 8.081854 8.828019 8.853881 6.604486 9.509257 5.741523 9.341322 6.779677 6.660153 8.516757 2.545070 2.557691 5.722829 6.865607 1.791756 1.793753 0.000000 4.693162 2.739328 5.326681 3.005071 2.642620 4.419472 8.612795 5.581890 4.216454 6.758992 5.802030 7.730295 7.424381 4.618621 3.002291 8.803871 8.055793 9.996261 9.326596 3.781447 10.212954 5.533175 2.179639 4.981649 1.101884 5.873296 5.672713 5.378909 6.892771 7.344492 5.433967 9.365231 7.489104 10.846415 9.767859 4.653802 11.210491 6.100232 6.320806 3.112713 2.543663 4.678293 4.322797 5.927857 0.000000 4.430293 2.731798 4.867172 4.160146 3.551502 5.146055 9.168986 6.037163 4.644416 7.195909 6.580436 7.897335 8.099698 4.447294 3.656076 9.089005 7.908815 10.136299 9.074890 4.672239 10.110083 4.808204 2.182306 3.847036 1.103567 6.052235 6.703726 6.145513 7.624364 8.243423 6.157751 10.012516 7.193166 11.064298 9.325646 5.622811 11.031209 5.477876 5.541647 2.535337 3.109767 3.414270 3.255556 4.631554 1.785346 0.000000 5.935050 3.435798 6.119708 4.194352 4.403816 6.028159 10.089580 6.749651 5.532889 8.069335 6.901803 8.974214 8.879324 5.724567 4.173927 10.170530 9.112358 11.331529 10.374974 5.534539 11.404846 6.506722 2.167138 5.619484 1.106120 6.805237 6.939686 6.256234 7.932181 8.843007 7.050398 10.900672 8.385021 12.249287 10.680271 6.443248 12.380727 7.196475 7.190391 2.570859 2.534911 5.086804 5.043525 6.400477 1.798299 1.793906 0.000000 C18H22N2O5 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 0 0 0 0 324.20299999999975 AuxInfo=1/0/N:24,25,11,22,23,19,21,17,18,13,20,8,12,10,16,14,15,9,7,6,5,3,4,1,2/E:(1,2)(4,5)(16,17)(22,23)(24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:47OOO1O1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s8;s10;s7s10;s1s3s9;s2s4s9;s7s12;s12;s16;s17;s5s6;s18s19;s1;s2;s22;s23;s8;s11;s11;s11;s13;s6;s7;s17;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3764654 0.1580395 0.1356460 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= 18915 NPrTT= 96732 LenC2= 16578 LenP2D= 51502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.09D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 284 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1182.71017223389 -1182.37293669907 0.337235534813 -1183.02957377361 -0.656637074533 -1183.09646802816 -0.066894254554 -1183.25308818942 -0.156620161257 -1183.26548528446 -0.012397095044 -1183.26710779814 -0.001622513684 -1183.26737189465 -0.000264096501 -1183.26742503347 -0.000053138829 -1183.26743243637 -0.000007402898 -1183.26748533440 -0.000052898031 -1183.26749094096 -0.000005606552 -1183.26748824563 0.000002695326 -1183.26749138164 -0.000003136014 -1183.26749150887 -0.000000127228 -1183.26749151103 -0.000000002163 -1183.26749151125 -0.000000000212 -1183.26749151123 0.000000000017 -1183.26749151135 -0.000000000118 -1183.26749151 19 1.177663674752e+03 -7.463624235166e+03 2.752938880723e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 4.01D+02 8.38D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.69D+02 3.59D+00. 141 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 5.83D-01 7.27D-02. 141 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 2.06D-04 9.80D-04. 96 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 3.95D-08 1.44D-05. 10 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 5.02D-12 1.54D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 2.56D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 673 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.561 16.307 222.991 9.498 -20.088 174.586 441.873 35.905 436.648 24.234 -86.903 348.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8995.800S 2018-04-10T10:10:10.000+02:00 -18.80459 -18.80111 -18.75830 -18.75518 -18.73527 -14.05405 -14.02931 -10.02983 -10.02864 -9.99257 -9.98266 -9.95411 -9.94909 -9.94515 -9.94337 -9.92921 -9.91339 -9.91094 -9.91023 -9.90568 -9.89979 -9.89905 -9.88816 -9.88288 -9.87865 -1.01206 -1.00316 -0.94487 -0.93013 -0.92727 -0.90781 -0.85613 -0.76742 -0.74953 -0.71711 -0.69690 -0.69078 -0.67250 -0.66374 -0.64722 -0.59482 -0.59182 -0.57648 -0.57004 -0.55388 -0.53804 -0.51728 -0.50987 -0.49380 -0.49258 -0.47411 -0.46692 -0.44522 -0.44079 -0.42899 -0.41864 -0.41268 -0.41201 -0.40047 -0.39751 -0.38975 -0.38898 -0.38482 -0.38372 -0.37541 -0.36928 -0.36818 -0.35361 -0.34880 -0.34499 -0.34038 -0.33649 -0.33409 -0.32557 -0.32295 -0.31731 -0.31293 -0.31184 -0.30271 -0.30016 -0.29587 -0.29063 -0.28496 -0.25472 -0.25147 -0.24822 -0.24273 -0.22716 -0.21108 -0.20846 -0.20287 -0.18879 -0.05407 -0.04982 -0.04476 -0.02515 -0.01627 0.00880 0.04030 0.05041 0.05757 0.08008 0.08632 0.09282 0.09388 0.10354 0.10624 0.10961 0.11600 0.12029 0.12333 0.12688 0.13722 0.13810 0.14528 0.14744 0.15186 0.15358 0.15604 0.15932 0.16817 0.17151 0.17987 0.18034 0.18505 0.18833 0.19047 0.19433 0.19939 0.20356 0.20603 0.20942 0.21151 0.21440 0.22206 0.22571 0.23287 0.24350 0.24893 0.25181 0.26336 0.26899 0.27006 0.27239 0.27754 0.28894 0.29212 0.29473 0.29967 0.30099 0.30420 0.31967 0.32203 0.32463 0.33048 0.33476 0.33555 0.34128 0.34528 0.34999 0.35475 0.36393 0.36659 0.37532 0.37573 0.37988 0.38383 0.39245 0.39850 0.39967 0.40828 0.41745 0.42548 0.42860 0.43476 0.44035 0.44892 0.45987 0.46331 0.47742 0.48243 0.48917 0.49830 0.50897 0.51572 0.52378 0.52588 0.53867 0.54934 0.55622 0.57243 0.57418 0.58044 0.59282 0.60314 0.60967 0.62240 0.64193 0.65028 0.65462 0.65864 0.70399 0.70842 0.71371 0.73059 0.74759 0.75890 0.76449 0.78681 0.79977 0.81470 0.82045 0.82957 0.83348 0.84829 0.85591 0.86369 0.87809 0.88147 0.90726 0.90895 0.91032 0.91924 0.93084 0.94598 0.95631 0.96787 0.97438 0.98605 0.99811 1.00732 1.02300 1.02951 1.04227 1.05933 1.07044 1.07602 1.09050 1.10047 1.10213 1.10525 1.11542 1.12447 1.13447 1.14081 1.14945 1.16496 1.17003 1.18307 1.20653 1.22412 1.23268 1.24693 1.26993 1.28752 1.30388 1.31150 1.36000 1.37933 1.38630 1.46601 1.48298 1.51699 1.52813 1.68525 1.77053 1.79607 1.80264 1.83334 22.32270 22.40390 22.44293 22.49836 22.50860 22.51723 22.54061 22.57590 22.58402 22.61796 22.62541 22.63149 22.64972 22.67499 22.68916 22.69585 22.75952 22.80072 31.49120 31.51278 41.52150 41.53402 41.55794 41.58986 41.59874 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 44 45 46 47 O O O O O 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 H H H -0.247132 -0.256169 -0.253098 -0.223711 -0.258701 -0.364294 -0.412997 -0.313096 0.127194 0.402223 -0.732068 0.079273 -0.471976 0.263704 0.235662 0.218826 -0.399894 -0.356372 -0.276936 -0.031770 -0.213817 -0.257069 -0.265602 -0.666051 -0.661628 0.280367 0.222986 0.238974 0.221399 0.290662 0.327217 0.308102 0.279213 0.228819 0.224492 0.166257 0.223263 0.223046 0.233421 0.220481 0.235038 0.254108 0.238044 0.211954 0.281416 0.221630 0.204609 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N N C C C C C C C C C C C C C C C C C C -0.247132 -0.256169 -0.253098 -0.223711 -0.258701 -0.037077 -0.104895 -0.032729 0.127194 0.402223 -0.048709 0.079273 -0.181314 0.263704 0.235662 0.218826 -0.120681 -0.127553 -0.052444 0.134487 0.009446 0.199398 0.189917 0.038056 0.046028 0.00000 1.48916291e+00 -2.92927169e-02 5.95694542e-01 2.74561148e+02 1.63074457e+01 2.22991255e+02 9.49780122e+00 -2.00880723e+01 1.74586157e+02 -8.9889 -6.8844 -0.0009 -0.0005 -0.0002 1.4981 17.9653 25.3485 29.7464 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8722 25.1046 29.5687 35.4862 45.6783 61.3953 76.4457 94.1533 102.6305 125.4296 132.8306 136.6883 151.2071 163.5594 178.9813 187.8792 193.7537 201.9220 216.0309 224.4199 239.1032 265.5360 291.3477 308.7825 315.4489 322.5694 355.4631 386.2681 387.2369 427.3887 429.4535 438.8039 474.4137 485.1452 522.8812 549.1996 553.3050 574.7635 607.6594 636.4101 653.8171 658.0878 686.1008 722.7661 725.1120 741.2644 755.1032 758.7623 767.9964 772.7416 802.7053 816.7178 818.3664 822.2826 848.0809 858.5674 868.3149 942.7482 945.7588 961.1031 963.3782 981.8543 988.7200 1001.4813 1014.1186 1018.0219 1024.3391 1063.2610 1085.1771 1095.5629 1098.4247 1099.6676 1119.4155 1135.4117 1143.2839 1157.4018 1158.6200 1170.7187 1175.2378 1221.1207 1241.6636 1246.4338 1272.3651 1274.1003 1291.3267 1302.7320 1319.7554 1347.9329 1350.2630 1358.1206 1366.7862 1388.4576 1389.6841 1397.2249 1401.1029 1420.0869 1452.0697 1456.0348 1456.7992 1458.3233 1459.9421 1460.2351 1470.7526 1479.4645 1483.3900 1483.8625 1485.5935 1538.1487 1582.2089 1618.7626 1630.3287 1631.3405 1640.4894 2941.2699 2994.0469 2994.1848 2999.8191 3029.0456 3029.5619 3030.3192 3087.5853 3090.5590 3093.4444 3096.4136 3099.3114 3108.8928 3122.1027 3122.9778 3126.2720 3138.0237 3154.6159 3167.2508 3216.3885 3447.4079 3609.4821 4.9765 4.6033 2.9552 3.7518 3.0579 3.9599 4.6855 4.6051 4.2850 5.0957 5.7793 3.3567 2.9915 2.7884 4.3158 3.9505 2.9022 1.6923 1.9018 3.6471 1.2423 3.8344 2.9080 4.3704 3.1712 2.9666 7.6535 4.2833 4.3671 3.1896 3.5052 3.3955 4.2362 6.3409 1.3439 4.1872 6.1028 2.8005 3.9311 3.3870 9.2304 1.4061 2.7314 4.0029 4.7576 3.1685 1.3408 4.5221 4.1492 3.7185 2.0269 1.4574 1.5683 1.6866 3.9220 1.4460 5.0180 1.3654 3.9113 2.1003 1.9610 1.3016 2.5252 2.8872 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1.7002 1.6909 1.7411 1.3712 1.3265 0.9225 3.7686 2.2330 2.1687 1.6523 1.0769 1.0758 2.1314 1.6955 1.3733 1.3622 1.3791 1.8394 1.3687 4.6930 1.4020 1.4034 1.3969 3.0341 2.0341 1.5661 2.8355 1.3923 1.3733 1.3432 1.3431 1.3703 1.3714 3.8365 1.3689 6.9266 8.9140 14.8608 10.7278 12.3362 11.0330 5.5384 5.4744 5.4733 5.4966 5.8609 5.7287 5.7341 6.1694 6.1768 6.2036 6.2299 6.2473 6.2575 6.3514 6.3454 6.2502 6.3252 6.4217 6.4977 6.6896 7.5502 8.2975 0.9966 0.8963 0.4103 0.9497 1.4984 1.9764 0.4813 4.1262 0.2842 2.4026 5.9996 1.5776 1.0451 3.8315 0.5847 1.6329 9.2906 6.1138 4.4435 4.6455 0.7266 4.6108 4.5375 7.9822 12.2247 7.8856 7.7811 12.6950 7.1641 14.3566 3.8593 8.1879 4.6222 16.5897 86.7480 11.4507 3.6056 13.3440 1.4610 10.3444 19.9771 45.4242 16.3818 9.3273 1.5730 2.3510 116.6234 10.6950 3.4656 8.9799 3.7384 21.9803 4.2587 2.0743 1.9709 2.7478 1.4837 6.2137 17.1535 5.2238 1.3898 1.5607 15.8074 35.0455 19.3673 54.5288 32.3422 8.8463 132.9676 56.9314 23.0090 13.7074 54.6796 177.0900 139.2601 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