Gaussian 09 GINC-KIMIK2063 CBGUSER 000201163 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.22499999999974 0 1 AuxInfo=1/0/N:10,11,19,26,17,18,24,25,15,16,22,23,8,7,14,21,9,13,12,20,5,6,3,1,4,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:48O1OO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s7;s5s8;s7;s7;s1s6s9;s3s5;s13;s14;s14;s15;s16;s17s18;s2s4;s20;s21;s21;s22;s23;s24s25;s8;s8;s7;s9;s10;s10;s10;s11;s11;s11;s5;s6;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14864.inp" -scrdir="/scratch/" chk=000201163.chk nprocshared=4 mem=3GB #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 000201163 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 16 16 16 16 14 14 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 1 1 1 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 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 2 2 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 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 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 R49 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 12 6 20 13 20 9 13 37 12 38 8 10 11 29 9 27 28 12 30 31 32 33 34 35 36 14 15 16 17 39 18 40 19 41 19 42 43 21 22 23 24 44 25 45 26 46 26 47 48 1.2077 1.3997 1.4118 1.223 1.209 1.4799 1.3996 1.017 1.4292 1.0379 1.5435 1.5328 1.5337 1.119 1.532 1.1095 1.111 1.5551 1.1289 1.0956 1.0958 1.0963 1.096 1.0959 1.095 1.4936 1.3994 1.4013 1.398 1.0896 1.3974 1.0965 1.3993 1.0889 1.3992 1.0893 1.0896 1.4761 1.4051 1.4035 1.3958 1.0924 1.397 1.0944 1.4002 1.0893 1.3989 1.0896 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 9 13 2 2 12 8 8 8 10 10 11 7 7 7 9 9 27 5 5 5 8 8 12 7 7 7 31 31 32 7 7 7 34 34 35 1 1 6 3 3 5 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 4 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 25 25 25 26 26 26 20 13 37 37 12 38 38 10 11 29 11 29 29 9 27 28 27 28 28 8 12 30 12 30 30 31 32 33 32 33 33 34 35 36 35 36 36 6 9 9 5 14 14 15 16 16 17 39 39 18 40 40 19 41 41 19 42 42 18 43 43 4 21 21 22 23 23 24 44 44 25 45 45 26 46 46 26 47 47 25 48 48 115.9039 120.5532 117.1959 121.8484 114.8811 110.44 119.8181 111.2041 109.6459 108.6645 110.5598 108.3494 108.3416 112.7837 110.4072 109.8871 110.2989 108.9351 104.1683 111.9319 105.9529 109.1229 109.7825 109.9542 110.019 111.8854 111.2269 111.6556 107.1667 107.4842 107.1642 111.7969 111.152 111.7817 107.0925 107.4377 107.3252 122.8709 124.8413 112.194 120.0702 125.4118 114.5054 120.5084 118.5213 120.9485 119.3317 120.3211 120.3453 119.2935 120.1069 120.5982 120.0744 119.8854 120.0397 120.0964 119.8001 120.1032 120.2543 119.8626 119.8829 120.732 109.0409 130.2089 118.5121 120.986 120.4987 119.5438 119.7544 120.7016 119.5343 119.7976 120.6679 120.0398 119.932 120.0281 120.0549 119.8388 120.1062 120.3278 119.8077 119.8644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 6 6 13 13 13 37 37 37 9 9 37 37 2 2 38 38 10 10 10 11 11 11 29 29 29 8 8 8 11 11 11 29 29 29 8 8 8 10 10 10 29 29 29 7 7 7 27 27 27 28 28 28 5 5 8 8 30 30 3 3 5 5 13 13 16 16 13 13 15 15 14 14 39 39 14 14 40 40 15 15 41 41 16 16 42 42 2 2 4 4 20 20 23 23 20 20 22 22 21 21 44 44 21 21 45 45 22 22 46 46 23 23 47 47 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 6 20 20 9 9 9 9 9 9 13 13 13 13 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 12 38 4 21 8 12 30 8 12 30 3 14 3 14 1 9 1 9 9 27 28 9 27 28 9 27 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 5 12 30 5 12 30 5 12 30 1 6 1 6 1 6 15 16 15 16 17 39 17 39 18 40 18 40 19 41 19 41 19 42 19 42 18 43 18 43 17 43 17 43 22 23 22 23 24 44 24 44 25 45 25 45 26 46 26 46 26 47 26 47 25 48 25 48 24 48 24 48 77.7267 -61.544 3.9336 -177.4644 158.5322 -81.8265 36.5949 -28.6168 91.0245 -150.5541 -4.0406 174.7353 -176.5531 2.2228 15.4879 -167.8797 150.6824 -32.6851 -68.8368 167.2634 52.9136 168.5839 44.6841 -69.6657 50.3373 -73.5624 172.0877 -60.6768 179.5048 59.8447 61.3737 -58.4448 -178.1048 179.9609 60.1424 -59.5176 60.5527 -179.834 -59.9355 -62.4084 57.2048 177.1034 178.9996 -61.3871 58.5114 -70.878 171.7546 50.5816 53.0815 -64.2859 174.5411 166.8351 49.4677 -71.7053 -97.0261 86.4202 24.0145 -152.5393 145.1486 -31.4052 -90.8844 87.4344 90.4154 -91.2658 178.6438 -0.8566 0.3662 -179.1343 -178.6943 0.8811 -0.3831 179.1922 -0.1126 -179.8594 179.3877 -0.3591 0.1465 179.9442 -179.4267 0.3709 -0.1192 -179.9268 179.6271 -0.1804 0.102 179.9095 -179.6951 0.1124 -158.9138 21.7436 19.5127 -159.8299 -179.663 0.162 -0.317 179.508 179.5723 -0.2802 0.2426 -179.6098 0.1775 -179.9274 -179.6459 0.2492 -0.0289 -179.9604 179.8223 -0.1092 0.0342 179.9475 -179.8608 0.0525 -0.1093 179.9775 179.822 -0.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 16382 LenP2D= 49537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.56D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00270 0.00290 0.00313 0.00329 0.00398 0.00546 0.00733 0.00893 0.01401 0.01515 0.01753 0.01759 0.01893 0.02046 0.02078 0.02088 0.02091 0.02095 0.02101 0.02103 0.02106 0.02111 0.02111 0.02113 0.02119 0.02121 0.02128 0.02153 0.02175 0.02483 0.03000 0.03271 0.03525 0.03983 0.04621 0.04686 0.04736 0.04834 0.04918 0.05395 0.05429 0.05524 0.05555 0.05769 0.06381 0.07529 0.08751 0.12513 0.15466 0.15556 0.15810 0.15959 0.15981 0.15990 0.15997 0.15999 0.16000 0.16000 0.16000 0.16003 0.16004 0.16012 0.16017 0.16027 0.16052 0.16343 0.16505 0.16855 0.17833 0.19468 0.20950 0.21716 0.21994 0.21999 0.22012 0.22051 0.22649 0.23152 0.23506 0.23667 0.24602 0.24773 0.24969 0.25928 0.26546 0.27020 0.27130 0.28160 0.28949 0.29100 0.29411 0.30735 0.31127 0.31708 0.32431 0.32660 0.33069 0.34015 0.34080 0.34095 0.34135 0.34139 0.34152 0.34185 0.34229 0.34312 0.34532 0.34605 0.34749 0.34842 0.34861 0.34888 0.34894 0.34918 0.34950 0.36293 0.38359 0.40267 0.41412 0.41732 0.41768 0.41908 0.44015 0.44873 0.45122 0.45394 0.45608 0.45814 0.45828 0.45925 0.46267 0.46352 0.47579 0.65700 0.77820 0.95178 0.98581 RFO step: Lambda=-2.10863501D-08. 1 2 3 0.00163448 0.00000112 0.00000000 0.00000076 0.00000028 0.00000028 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 R49 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 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 2.37935 2.72468 2.73642 2.42857 2.35342 2.79739 2.60834 1.93131 2.62266 1.98020 2.93169 2.92436 2.92402 2.10018 2.90869 2.09369 2.09205 2.95996 2.08815 2.09246 2.08917 2.08857 2.09195 2.08929 2.09040 2.83075 2.68370 2.67999 2.66733 2.07274 2.66367 2.06817 2.67312 2.06994 2.67450 2.06973 2.07040 2.80647 2.68392 2.68347 2.66276 2.06932 2.66520 2.06564 2.67541 2.06958 2.67471 2.06954 2.07076 1.97013 2.13186 2.05023 2.08572 2.06876 2.02457 2.09025 1.95930 1.91170 1.89508 1.93252 1.87987 1.88320 2.00854 1.92686 1.90592 1.89783 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0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00002 -0.00008 -0.00021 -0.00006 -0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00003 -0.00007 -0.00004 0.00005 -0.00003 0.00011 -0.00001 -0.00010 -0.00012 0.00007 0.00008 0.00002 0.00005 -0.00003 -0.00002 0.00004 0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00007 -0.00008 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00005 0.00007 -0.00012 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00047 0.00029 0.00000 0.00018 0.00020 0.00015 0.00019 0.00023 0.00018 0.00022 -0.00042 -0.00056 -0.00045 -0.00059 0.00034 0.00038 -0.00049 -0.00046 -0.00104 -0.00092 -0.00091 -0.00102 -0.00089 -0.00089 -0.00105 -0.00093 -0.00092 -0.00015 -0.00012 -0.00011 -0.00014 -0.00012 -0.00011 -0.00011 -0.00009 -0.00008 -0.00041 -0.00038 -0.00039 -0.00038 -0.00035 -0.00036 -0.00041 -0.00038 -0.00039 -0.00098 -0.00081 -0.00094 -0.00110 -0.00094 -0.00106 -0.00107 -0.00091 -0.00103 0.00033 0.00030 0.00017 0.00014 0.00028 0.00025 0.00004 0.00025 0.00019 0.00040 0.00010 0.00006 -0.00012 -0.00015 -0.00010 -0.00007 0.00010 0.00014 0.00008 0.00003 0.00011 0.00007 -0.00005 0.00001 -0.00008 -0.00002 -0.00002 -0.00005 0.00003 0.00000 0.00001 0.00004 -0.00005 -0.00002 -0.00088 -0.00092 -0.00068 -0.00072 0.00001 0.00000 0.00005 0.00004 0.00003 0.00004 -0.00001 0.00000 -0.00004 -0.00005 -0.00003 -0.00005 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00003 2.37932 2.72483 2.73619 2.42858 2.35352 2.79740 2.60824 1.93131 2.62278 1.98024 2.93173 2.92437 2.92400 2.10018 2.90867 2.09370 2.09203 2.95992 2.08815 2.09246 2.08918 2.08857 2.09196 2.08930 2.09041 2.83079 2.68371 2.67996 2.66735 2.07275 2.66367 2.06817 2.67312 2.06994 2.67450 2.06973 2.07040 2.80651 2.68392 2.68347 2.66276 2.06931 2.66521 2.06565 2.67541 2.06958 2.67472 2.06954 2.07076 1.97013 2.13192 2.05020 2.08570 2.06868 2.02437 2.09019 1.95927 1.91173 1.89506 1.93250 1.87989 1.88322 2.00848 1.92683 1.90597 1.89780 1.87562 1.84114 1.94365 1.90958 1.86037 1.92618 1.93704 1.88497 1.93098 1.93204 1.95795 1.87998 1.88570 1.87431 1.93175 1.93896 1.94594 1.88023 1.87921 1.88519 2.19216 2.16841 1.92261 2.10988 2.12276 2.05055 2.14306 2.05476 2.08524 2.09736 2.10539 2.07966 2.09888 2.06528 2.11903 2.09585 2.09206 2.09522 2.09643 2.09219 2.09456 2.09245 2.09419 2.09652 2.13455 1.92443 2.22388 2.05319 2.13346 2.09652 2.09308 2.07344 2.11666 2.08795 2.08517 2.11004 2.09401 2.09330 2.09588 2.09835 2.09058 2.09426 2.09647 2.09338 2.09334 1.32168 -1.35410 0.10436 -3.06276 2.75412 -1.39499 0.63907 -0.57605 1.55803 -2.69110 0.05945 -3.08336 -2.88985 0.25052 0.16068 -2.98363 2.81856 -0.32575 -1.05042 3.07675 1.06007 3.07851 0.92250 -1.09418 1.02597 -1.13005 3.13646 -1.00509 -3.08783 1.10202 1.13748 -0.94526 -3.03859 -3.09037 1.11008 -0.98326 1.09628 -3.09886 -0.99506 -1.07367 1.01437 3.11817 -3.12696 -1.03893 1.06488 -1.03408 3.12463 1.03555 1.13725 -0.98722 -3.07630 3.12213 0.99766 -1.09142 -1.80459 1.33967 0.33991 -2.79901 2.46017 -0.67875 -2.73283 0.39194 0.40999 -2.74843 3.14027 0.04135 0.01579 -3.08313 3.13983 -0.00184 -0.01801 3.12350 -0.00223 -3.13256 3.09732 -0.03302 0.00666 -3.13370 -3.13485 0.00798 -0.00924 3.14074 3.12108 -0.01213 0.00704 3.14023 -3.13579 -0.00260 -3.03081 0.11623 0.08361 -3.05254 -3.14003 -0.00196 -0.00376 3.13430 3.13913 0.00610 0.00312 -3.12991 0.00133 3.14135 -3.13664 0.00337 -0.00005 -3.13830 3.13285 -0.00539 0.00173 3.14022 -3.13829 0.00020 -0.00237 -3.14086 3.13586 -0.00263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000007 0.007653 0.001635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.418003e-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 R47 R48 R49 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 12 6 20 13 20 9 13 37 12 38 8 10 11 29 9 27 28 12 30 31 32 33 34 35 36 14 15 16 17 39 18 40 19 41 19 42 43 21 22 23 24 44 25 45 26 46 26 47 48 1.2591 1.4418 1.4481 1.2851 1.2454 1.4803 1.3803 1.022 1.3879 1.0479 1.5514 1.5475 1.5473 1.1114 1.5392 1.1079 1.1071 1.5663 1.105 1.1073 1.1055 1.1052 1.107 1.1056 1.1062 1.498 1.4202 1.4182 1.4115 1.0968 1.4096 1.0944 1.4146 1.0954 1.4153 1.0953 1.0956 1.4851 1.4203 1.42 1.4091 1.095 1.4104 1.0931 1.4158 1.0952 1.4154 1.0952 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 9 13 2 2 12 8 8 8 10 10 11 7 7 7 9 9 27 5 5 5 8 8 12 7 7 7 31 31 32 7 7 7 34 34 35 1 1 6 3 3 5 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 4 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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122.2373 120.1214 119.9246 118.8007 121.2743 119.6305 119.4712 120.8964 119.9778 119.937 120.0851 120.2267 119.781 119.992 120.1186 119.9415 119.9397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 6 6 13 13 13 37 37 37 9 9 37 37 2 2 38 38 10 10 10 11 11 11 29 29 29 8 8 8 11 11 11 29 29 29 8 8 8 10 10 10 29 29 29 7 7 7 27 27 27 28 28 28 5 5 8 8 30 30 3 3 5 5 13 13 16 16 13 13 15 15 14 14 39 39 14 14 40 40 15 15 41 41 16 16 42 42 2 2 4 4 20 20 23 23 20 20 22 22 21 21 44 44 21 21 45 45 22 22 46 46 23 23 47 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 6 20 20 9 9 9 9 9 9 13 13 13 13 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 12 38 4 21 8 12 30 8 12 30 3 14 3 14 1 9 1 9 9 27 28 9 27 28 9 27 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 5 12 30 5 12 30 5 12 30 1 6 1 6 1 6 15 16 15 16 17 39 17 39 18 40 18 40 19 41 19 41 19 42 19 42 18 43 18 43 17 43 17 43 22 23 22 23 24 44 24 44 25 45 25 45 26 46 26 46 26 47 26 47 25 48 25 48 24 48 24 75.754 -77.601 5.9797 -175.4939 157.7875 -79.936 36.6051 -33.0186 89.2579 -154.201 3.4303 -176.631 -165.5508 14.3879 9.1864 -170.9711 161.5198 -18.6377 -60.1248 176.3374 60.7901 176.444 52.9062 -62.6411 58.8439 -64.6939 179.7588 -57.5792 -176.9129 63.1473 65.1813 -54.1524 -174.0922 -177.0586 63.6077 -56.3321 62.8359 -177.53 -56.9905 -61.4953 58.1388 178.6783 -179.1386 -59.5045 61.035 -59.1926 179.0746 59.3867 65.2226 -56.5102 -176.1981 178.9463 57.2135 -62.4744 -103.4143 76.7406 19.4655 -160.3796 140.9415 -38.9036 -156.5821 22.4417 23.4797 -157.4965 179.9188 2.3656 0.9113 -176.642 179.9049 -0.1016 -1.0377 178.9558 -0.1319 -179.4845 177.4571 -1.8955 0.3842 -179.5485 -179.6091 0.4582 -0.5281 179.9539 178.8233 -0.6947 0.4027 179.9201 -179.6647 -0.1473 -173.6024 6.7123 4.8291 -174.8562 -179.9105 -0.1123 -0.2183 179.5799 179.857 0.3471 0.1793 -179.3306 0.0788 179.9891 -179.7143 0.1961 -0.0016 -179.8098 179.5012 -0.307 0.0988 179.9208 -179.8114 0.0106 -0.1378 -179.9597 179.67 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22499999999974 AuxInfo=1/0/N:10,11,19,26,17,18,24,25,15,16,22,23,8,7,14,21,9,13,12,20,5,6,3,1,4,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:48O1OO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s7;s5s8;s7;s7;s1s6s9;s3s5;s13;s14;s14;s15;s16;s17s18;s2s4;s20;s21;s21;s22;s23;s24s25;s8;s8;s7;s9;s10;s10;s10;s11;s11;s11;s5;s6;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.703083 0.000000 4.409215 3.970104 0.000000 3.418047 2.280221 3.566778 0.000000 3.222478 4.248984 2.273700 3.729271 0.000000 2.318338 1.399679 2.905646 2.651404 3.130370 0.000000 4.378317 6.228937 4.685965 6.536246 3.134570 4.961007 0.000000 2.843883 4.891513 4.218229 5.318105 2.496164 3.747678 1.543493 0.000000 2.454154 3.748252 2.774286 4.067358 1.479899 2.477904 2.561427 1.532021 0.000000 5.109269 6.518174 4.831205 7.160303 3.951697 5.177378 1.532796 2.538357 3.134037 0.000000 5.201967 7.403947 6.170485 7.706765 4.400987 6.235960 1.533683 2.515215 3.887974 2.520475 0.000000 1.207704 2.384307 3.276155 3.102440 2.423538 1.429178 3.917006 2.525499 1.555110 4.453012 5.039003 0.000000 4.136643 4.303697 1.222957 3.467745 1.399582 3.274256 4.247708 3.781231 2.500943 4.761162 5.616281 3.167634 0.000000 5.183005 5.334616 2.417318 3.893437 2.433905 4.535882 5.244701 4.905074 3.821176 5.930233 6.453408 4.398020 1.493625 0.000000 6.347787 6.670055 3.311813 5.290839 3.294190 5.764266 5.510572 5.546597 4.679534 6.148312 6.617588 5.545630 2.512289 1.399433 0.000000 5.335225 5.234188 3.262572 3.319519 3.276053 4.785306 6.299034 5.707482 4.592776 7.094779 7.432939 4.745936 2.488656 1.401320 2.437032 0.000000 7.441032 7.715801 4.575548 6.056258 4.537891 6.948656 6.742158 6.785254 5.978331 7.464469 7.719441 6.738170 3.789065 2.414431 1.397978 2.804969 0.000000 6.601613 6.519739 4.539769 4.446659 4.524208 6.163896 7.397285 6.916206 5.910356 8.257722 8.425386 6.099220 3.773008 2.415096 2.804804 1.397407 2.426659 0.000000 7.549196 7.650605 5.073305 5.706704 5.037594 7.116846 7.588721 7.384917 6.498339 8.417998 8.551933 6.971623 4.277987 2.784728 2.423384 2.423134 1.399257 1.399229 0.000000 3.231654 1.411815 4.186923 1.208997 4.411134 2.383040 6.877941 5.539785 4.355785 7.379713 8.023574 3.073500 4.302532 4.970361 6.365761 4.512952 7.213044 5.652663 6.909449 0.000000 4.224608 2.352021 5.616281 2.438217 5.855060 3.649225 8.217811 6.809951 5.735065 8.716258 9.285249 4.334268 5.761087 6.325181 7.721740 5.688947 8.463031 6.668782 8.003186 1.476136 0.000000 5.412700 3.630269 6.313360 2.965996 6.665416 4.823063 9.282936 7.919194 6.792466 9.850386 10.359702 5.498378 6.397850 6.674739 8.033647 5.788940 8.571678 6.524914 7.906005 2.476534 1.405053 0.000000 4.412346 2.705107 6.516014 3.641631 6.641563 4.084677 8.608176 7.138081 6.233894 9.023368 9.583743 4.716123 6.727116 7.467188 8.863203 6.952209 9.694721 7.992894 9.308823 2.506394 1.403506 2.438371 0.000000 6.505254 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2.164719 2.731792 2.840464 2.664177 4.635821 5.864183 6.585329 6.597222 7.846418 7.855724 8.408266 5.703343 6.847471 8.069581 6.956090 9.208100 8.254732 9.288801 1.751802 0.000000 4.790472 6.466434 4.301005 6.414107 2.740526 5.178589 1.118976 2.177139 2.726148 2.163671 2.164342 4.214376 3.706417 4.486955 4.557343 5.629009 5.743595 6.622048 6.669977 6.940107 8.345018 9.289234 8.905676 10.610797 10.278985 11.056182 2.611222 3.099285 0.000000 3.279974 3.970401 2.483515 4.558772 2.135225 2.576382 2.749304 2.191351 1.128920 2.734209 4.223830 2.212425 2.661910 4.117103 4.857431 5.046379 6.232326 6.379511 6.881998 4.766678 6.149087 7.230007 6.611986 8.519338 8.004945 8.857489 3.115696 2.592034 2.931858 0.000000 5.133847 6.581943 5.501256 7.532024 4.652559 5.323902 2.191303 2.814011 3.561634 1.095618 2.801105 4.611951 5.527335 6.791824 7.132957 7.875865 8.466112 9.097653 9.357670 7.584275 8.826163 10.048705 8.962515 11.242775 10.288757 11.349809 3.762755 2.552406 3.095334 3.166179 0.000000 6.170381 7.557359 5.507595 8.097282 4.715269 6.194938 2.183225 3.498977 4.110746 1.095789 2.768027 5.502781 5.419368 6.452912 6.444831 7.706857 7.700989 8.779518 8.776234 8.385205 9.749274 10.849960 10.095963 12.133264 11.467979 12.412947 4.341536 3.755615 2.509545 3.675823 1.763472 0.000000 4.990724 5.959202 4.000062 6.618801 3.607802 4.579770 2.188959 2.804274 2.820603 1.096294 3.486459 4.124652 4.148472 5.407019 5.681575 6.593001 7.048306 7.798091 7.993659 6.838862 8.200070 9.304555 8.568679 10.583951 9.947208 10.870912 3.860814 3.064852 2.512104 2.078708 1.767476 1.763988 0.000000 5.216717 7.487887 6.754458 8.065126 5.049284 6.393252 2.191271 2.782746 4.261402 2.808474 1.095988 5.194098 6.305737 7.267430 7.555598 8.187058 8.697580 9.248517 9.477180 8.228267 9.401031 10.558027 9.538881 11.710435 10.805188 11.821719 2.941766 2.663879 3.095455 4.564720 2.644822 3.153673 3.823959 0.000000 6.249061 8.344964 6.734951 8.597080 5.110622 7.116530 2.183141 3.481669 4.721232 2.757442 1.095882 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4.853032 7.732077 4.322119 8.090185 6.137203 10.537712 9.127432 8.107712 11.222111 11.522281 6.734683 7.946062 8.423612 9.375091 8.211443 10.043199 8.964739 9.852093 3.787343 2.449357 1.409071 2.835833 0.000000 6.018074 4.161446 7.739775 4.893252 8.211188 5.597335 10.249971 8.759029 7.802711 10.742197 11.194959 6.292569 8.195358 9.049728 10.122716 9.016049 11.042901 10.036273 11.002635 3.824427 2.446624 2.830066 1.410364 2.453323 0.000000 6.785924 5.030334 8.330514 5.139033 8.761764 6.434271 11.006575 9.535323 8.557041 11.604786 11.955485 7.085295 8.678697 9.335876 10.353271 9.182656 11.130759 10.049195 10.989060 4.309282 2.825001 2.446110 2.449972 1.415767 1.415397 0.000000 2.643983 5.125881 4.850178 5.138007 2.777712 4.082549 2.198327 1.107934 2.166178 3.530930 2.721207 2.740556 4.149133 5.111600 5.131999 6.406396 6.423303 7.478050 7.487550 5.489498 6.731514 7.577128 7.341143 8.830039 8.628877 9.301577 0.000000 2.860001 4.997694 4.898628 5.756471 3.426146 3.870693 2.182222 1.107064 2.148774 2.818013 2.781527 2.725881 4.606463 5.862622 6.137984 7.081069 7.518780 8.304125 8.497426 5.796776 7.001316 8.089235 7.328320 9.295557 8.643618 9.543238 1.763028 0.000000 4.796667 6.580976 4.604409 6.379449 2.714668 5.243158 1.111367 2.177308 2.841971 2.162446 2.164810 4.282442 3.750862 4.356790 4.012051 5.756328 5.225051 6.656742 6.437199 6.968164 8.393210 9.186662 9.140047 10.548388 10.508162 11.149688 2.550460 3.091362 0.000000 3.275864 3.956139 2.534883 4.638716 2.084773 2.522686 2.878108 2.192784 1.105003 2.806664 4.306902 2.178082 2.627180 4.063992 4.767018 5.071910 6.163930 6.400967 6.867083 4.792504 6.184649 7.263110 6.683552 8.574597 8.091291 8.938896 3.094084 2.512396 3.210789 0.000000 5.239018 6.685178 5.295806 7.519682 4.369832 5.346019 2.197454 2.813878 3.454021 1.107280 2.843640 4.642115 5.172904 6.305201 6.493381 7.497141 7.804563 8.656017 8.795082 7.634618 8.950258 10.082632 9.267395 11.349406 10.634420 11.599971 3.814549 2.606191 3.092779 3.023230 0.000000 6.293640 7.757975 5.573451 8.148757 4.513528 6.337938 2.196907 3.532238 4.154789 1.105542 2.755054 5.623188 5.200452 5.973721 5.844379 7.209275 6.992353 8.166292 8.075834 8.507661 9.921658 10.917482 10.437450 12.257278 11.833530 12.676770 4.371233 3.811788 2.529545 3.839132 1.786966 0.000000 5.207949 6.204656 3.894639 6.692038 3.263145 4.769671 2.215323 2.880319 2.850746 1.105223 3.521373 4.299771 3.744714 4.750874 5.003548 5.881654 6.282366 7.000699 7.177102 6.996279 8.417078 9.441102 8.934879 10.780386 10.341766 11.187347 3.901196 3.242572 2.503955 2.253603 1.790419 1.781616 0.000000 5.242231 7.573650 6.825253 8.058653 5.070812 6.392887 2.197609 2.804339 4.266697 2.813616 1.107013 5.219877 6.292298 7.239365 7.053497 8.606865 8.282678 9.637589 9.497799 8.270367 9.497606 10.492845 9.875052 11.711208 11.162945 12.018639 3.080071 2.597800 3.095016 4.529587 2.661562 3.104996 3.854185 0.000000 6.256981 8.458177 6.940204 8.565772 5.117510 7.164815 2.201805 3.505175 4.788644 2.792328 1.105606 6.049069 6.218806 6.853807 6.374977 8.249401 7.437260 9.093200 8.739279 9.002582 10.340650 11.217944 10.908191 12.515452 12.239702 12.987073 3.745165 3.804527 2.510925 5.037985 3.204472 2.542180 3.790963 1.786963 0.000000 5.070748 7.580054 6.703209 7.539968 4.577769 6.445849 2.207305 2.768566 4.208852 3.519132 1.106190 5.159012 5.878653 6.557167 6.118487 7.966832 7.225317 8.842657 8.520759 7.972972 9.217416 10.016906 9.807849 11.260737 11.075794 11.747776 2.493406 3.124934 2.527250 4.812890 3.857679 3.781162 4.387351 1.786791 1.789535 0.000000 3.584147 4.891801 3.221173 4.048707 1.022005 3.783460 3.102175 2.647683 2.152101 4.077603 4.264596 3.013797 2.083037 2.626351 2.657086 3.950979 3.978032 4.934510 4.947382 4.868879 6.288450 6.885726 7.266549 8.270464 8.589123 9.033471 2.559706 3.696550 2.546044 2.968683 4.825147 4.780106 3.849109 5.019127 4.910841 4.175408 0.000000 3.258364 2.121688 1.805604 2.894717 2.811192 1.047874 5.059936 4.035990 2.538981 5.155394 6.457678 2.113771 2.538733 3.872408 5.058335 4.312853 6.292279 5.708772 6.566643 2.863494 4.212904 5.274073 4.802701 6.562909 6.191621 6.952940 4.514890 4.323840 5.163614 2.366772 5.347252 6.145502 4.457876 6.698667 7.261063 6.740335 3.692770 0.000000 5.774904 6.750317 4.033054 5.588578 2.685078 5.633738 4.090769 4.385755 4.024798 4.790645 5.131853 5.109236 2.808266 2.192481 1.096846 3.450613 2.168890 3.923422 3.436146 6.595060 8.002796 8.402687 9.108196 9.793362 10.403339 10.712097 4.405218 5.480486 3.074764 4.476645 5.805449 5.066160 4.465063 6.115258 5.346493 5.104023 2.193371 5.232990 0.000000 6.302691 5.253668 2.535957 4.133873 3.980489 4.681731 6.819270 6.406229 5.037348 6.946760 8.285302 5.298546 2.659397 2.163843 3.433454 1.094426 3.921602 2.189201 3.448847 4.945242 6.102734 6.389377 7.197327 7.668390 8.351680 8.560191 6.704034 7.182061 6.275913 4.998412 7.631704 7.553371 6.054582 8.945687 8.766346 8.469738 4.431973 3.818965 4.343371 0.000000 7.978453 8.648451 5.824475 7.039792 5.014722 7.716492 6.491001 6.855811 6.442484 7.120883 7.361257 7.362711 4.733879 3.445975 2.175327 3.922735 1.095365 3.442481 2.179995 8.203794 9.477501 9.561005 10.739210 10.877844 11.923751 11.988975 6.759091 7.957261 5.414352 6.857571 8.182927 7.204328 6.751125 8.411969 7.391389 7.221726 4.498437 7.213909 2.491633 5.016818 0.000000 8.400628 7.570905 4.930894 5.982568 5.836612 7.082324 8.500887 8.321133 7.146048 8.737850 9.844734 7.526160 4.669408 3.443326 3.922627 2.173553 3.442088 1.095255 2.180180 6.979591 7.971008 7.881279 9.207547 9.042237 10.215682 10.143664 8.466435 9.239785 7.716003 7.234327 9.586896 9.142171 7.911199 10.671726 10.162034 9.913524 5.945181 6.292840 5.018598 2.525537 4.347978 0.000000 9.078776 8.991931 6.168976 7.208695 6.218001 8.301631 8.366150 8.492621 7.685205 8.804213 9.464150 8.344379 5.426789 3.929883 3.440542 3.440512 2.179559 2.181683 1.095608 8.370960 9.473797 9.345238 10.791779 10.556513 11.852573 11.748727 8.481308 9.546391 7.377205 7.956639 9.808065 8.997150 8.185973 10.446200 9.594030 9.399323 5.964246 7.635260 4.337864 4.357748 2.510596 2.512921 0.000000 5.431460 4.071957 6.106627 2.584736 6.329337 5.004474 8.997561 7.718057 6.641892 9.748749 10.049636 5.496031 6.117963 6.405579 7.279936 6.208286 7.883559 6.904152 7.710405 2.660733 2.171359 1.095036 3.444503 2.187836 3.924866 3.447377 7.398066 8.106469 8.840986 7.193761 10.049693 10.717111 9.276300 10.403628 10.967822 9.772268 6.417837 5.270860 7.745841 5.807790 8.704342 7.064760 8.417739 0.000000 4.369395 2.375949 6.137010 4.009775 6.611267 3.736117 8.400504 6.933626 5.973766 8.752497 9.382925 4.488062 6.686574 7.781524 8.886083 7.951371 9.981133 9.156934 10.103056 2.766841 2.176853 3.447419 1.093092 3.928821 2.183396 3.445936 6.976185 6.722054 8.767066 6.137623 8.567557 9.850589 8.359090 9.286862 10.413296 9.400677 7.130764 4.420296 9.054043 7.297067 10.869420 9.489290 11.064136 4.338283 0.000000 7.352892 5.834480 8.453013 4.989821 8.774488 7.054591 11.304329 9.929609 8.921308 12.048149 12.275098 7.606906 8.588874 8.907831 9.790967 8.608275 10.329306 9.214082 10.057885 4.658778 3.442365 2.173734 3.931001 1.095173 3.445706 2.181352 9.570568 10.166751 11.239307 9.434191 12.236226 13.059131 11.602409 12.521582 13.248314 11.956523 8.874986 7.425058 10.259979 8.115662 11.128922 9.217640 10.671199 2.524124 5.023985 0.000000 6.597531 4.795600 8.467026 5.851454 8.972514 6.208755 10.825755 9.323302 8.426157 11.246762 11.726188 6.903813 8.995902 9.938428 11.033250 9.935202 12.004008 11.001380 11.988909 4.713021 3.439466 3.925206 2.173203 3.445107 1.095151 2.180001 9.239797 9.090378 11.173030 8.645338 11.039753 12.347677 10.872658 11.600077 12.783860 11.646404 9.397063 6.837706 11.275253 9.235936 12.890394 11.183326 12.860864 5.020000 2.515636 4.349794 0.000000 7.809155 6.096469 9.409131 6.214759 9.853759 7.510962 12.072509 10.589346 9.638605 12.676579 12.990828 8.153847 9.767402 10.397875 11.407225 10.202603 12.147930 11.022679 11.967455 5.405001 3.920797 3.438166 3.441250 2.180325 2.179972 1.095797 10.334096 10.567593 12.227200 10.017669 12.647866 13.752866 12.268454 13.029726 14.032073 12.762304 10.110139 8.031587 11.777849 9.568637 12.998250 11.066659 12.691400 4.355054 4.351334 2.511693 2.509741 0.000000 0.2424826 0.1132339 0.0836944 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= 283 283 283 283 283 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 16223 LenP2D= 48896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.03D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 282 282 283 283 283 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1183.63430173671 -1183.46884706733 0.165454669382 -1184.00465313064 -0.535806063310 -1184.08129728127 -0.076644150631 -1184.17872719324 -0.097429911978 -1184.18501004857 -0.006282855330 -1184.18644078750 -0.001430738928 -1184.18659772011 -0.000156932605 -1184.18662423690 -0.000026516788 -1184.18667440481 -0.000050167909 -1184.18668254999 -0.000008145184 -1184.18667739563 0.000005154357 -1184.18668388085 -0.000006485218 -1184.18668409934 -0.000000218488 -1184.18668410347 -0.000000004129 -1184.18668410357 -0.000000000097 -1184.18668410362 -0.000000000059 -1184.18668410 17 1.179627908247e+03 -7.271391147567e+03 2.653270758200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 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. -2.54641815e-01 4.73227214e-01 -5.39353594e-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 48 8 8 8 8 7 7 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 1 1 1 0.029600042 -0.003799646 -0.064600636 0.036902005 -0.009838456 0.003407328 0.032578194 -0.010176619 0.063290763 -0.049756603 0.034929384 -0.005440918 -0.001497075 -0.002870972 0.009427905 -0.027851804 -0.002672540 -0.001368275 -0.001853281 0.003265547 -0.002532613 -0.000104963 -0.001269430 -0.003851560 0.005644244 -0.002033105 0.007619856 -0.002361530 0.001213464 0.004188486 -0.003971202 -0.000324337 -0.000479996 -0.023287060 0.000001418 0.071224702 -0.025364385 -0.001538934 -0.064597623 0.004324234 -0.007621242 0.002531489 -0.005205477 -0.005358300 0.002173567 0.013875738 0.001765711 -0.003241327 -0.010266798 0.000676930 0.001995447 0.004345163 0.007775756 -0.003165265 -0.005917527 0.009936170 -0.002050155 0.039020589 -0.020001558 0.000596341 -0.009032533 0.000205544 0.000914521 -0.007568227 0.006563919 0.000467930 0.001391314 -0.013787254 0.000456248 0.000540832 0.010461722 0.000007815 0.006322088 -0.007289218 -0.001649803 0.010792255 0.004956055 -0.002049853 -0.000303929 0.002184434 0.001474801 -0.001968539 0.001192252 0.002482504 0.003442895 -0.003338419 -0.000942452 0.001858110 0.009488282 -0.012650713 0.005231998 -0.004785510 -0.002909314 -0.006065492 -0.002035051 0.001337672 0.001128287 0.002299483 0.005549744 0.005797990 -0.004529158 -0.000516973 -0.005993133 -0.002726818 0.001697286 -0.000414506 0.004573745 -0.005831847 -0.002257475 0.004488929 -0.002840478 -0.007933053 -0.007922428 0.000478345 -0.001790002 -0.003419012 0.001454831 -0.001355449 -0.000865005 0.000378304 -0.004494631 0.000363169 0.000747938 0.001988765 0.003421032 -0.001498924 -0.002256369 0.003595283 -0.000710677 -0.001990641 0.000468133 0.000391364 -0.000580121 0.001291213 0.000073185 0.000622991 0.003924213 0.000078212 0.002784406 -0.002241325 -0.000849208 0.003249664 0.001402550 -0.000667974 0.071224702 0.014703357 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1184.21146922803 -1184.21149011717 -0.000020889146 -1184.21148953459 0.000000582582 -1184.21149022841 -0.000000693822 -1184.21149025221 -0.000000023795 -1184.21149025817 -0.000000005967 -1184.21149025855 -0.000000000372 -1184.21149025858 -0.000000000032 -1184.21149025855 0.000000000026 -1184.21149026 9 1.178402835190e+03 -7.203810120401e+03 2.620335553104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 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 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2.678746 2.804617 2.773561 3.006451 2.680107 2.686179 2.736075 2.906587 2.814638 2.865780 2.837479 3.570702 2.891827 2.903663 2.921975 4.042069 5.083175 5.168012 5.215057 5.328363 57.410886 57.410192 57.410297 57.409049 57.408858 57.408181 57.405943 57.405786 57.402798 57.401393 57.403411 57.397448 57.391485 57.391349 57.388582 57.394389 57.395947 57.375158 57.380680 57.381195 80.072278 80.072345 105.846426 105.840469 105.842864 105.842652 1.178402835190D+03 PT23541.500S Sat Nov 4 09:01:35 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N 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 H H H -0.180485 -0.236565 -0.253316 -0.203272 -0.384494 -0.269897 0.003986 -0.503554 -0.158135 -0.722670 -0.732850 0.209534 0.143994 0.272060 -0.407628 -0.406658 -0.222457 -0.224984 -0.230880 0.163518 0.250465 -0.362837 -0.318501 -0.219974 -0.220213 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S 1.13253 0.85917 0.97589 0.85610 1.23222 1.08331 1.05982 0.38093 0.38828 0.26161 1.13261 0.85896 0.96939 0.93252 1.00886 1.08621 1.25056 0.30151 0.27819 0.41855 1.13247 0.85926 0.96193 0.88544 1.08081 1.22424 1.08441 0.34128 0.45248 0.31335 1.13254 0.85913 0.97735 0.85723 1.12565 1.17887 1.06990 0.25629 0.39074 0.37544 1.15917 0.83106 0.82469 0.73017 1.09673 1.00756 1.00147 0.38393 0.20011 0.15421 1.15942 0.83080 0.84904 0.75552 0.84418 1.10118 1.06249 0.11723 0.35670 0.21330 1.17435 0.81417 0.72357 0.54461 0.86365 0.88307 0.85556 0.08562 0.05873 -0.00863 1.17428 0.81415 0.72124 0.66554 0.88228 0.88755 0.89722 0.09108 0.20004 0.16056 1.17432 0.81401 0.72677 0.64003 0.83005 0.80592 0.96808 0.03937 0.02492 0.18927 1.17426 0.81433 0.72463 0.69907 0.91836 0.90852 0.87662 0.22835 0.22476 0.15246 1.17427 0.81431 0.72492 0.70086 0.91518 0.89279 0.89187 0.22395 0.18883 0.18474 1.17456 0.81397 0.79066 0.25450 0.87970 0.76943 0.82631 0.10610 0.13611 0.01561 1.17452 0.81398 0.79234 0.23442 0.81702 0.85716 0.81604 0.10060 0.09618 0.06364 1.17435 0.81388 0.75316 0.47339 0.86991 0.88922 0.85018 -0.05596 -0.07503 0.03980 1.17439 0.81402 0.75157 0.55803 0.87030 0.91748 0.82205 0.08488 0.17623 0.19997 1.17441 0.81400 0.75654 0.56419 0.89016 0.88982 0.82335 0.18682 0.04727 0.19217 1.17441 0.81414 0.75587 0.52125 0.88362 0.89070 0.83047 0.17446 -0.00371 0.19017 1.17441 0.81414 0.75629 0.52663 0.86109 0.91631 0.82797 0.04331 0.13317 0.16915 1.17444 0.81415 0.75922 0.52561 0.87032 0.90969 0.81465 0.11468 0.11654 0.12381 1.17466 0.81376 0.81043 0.25745 0.92646 0.77184 0.73587 0.07788 0.09669 0.14892 1.17433 0.81394 0.75405 0.46305 0.88584 0.90544 0.82489 -0.12759 -0.10520 0.17399 1.17441 0.81402 0.75649 0.55726 0.95059 0.88950 0.76154 0.13094 0.10969 0.19683 1.17441 0.81401 0.75646 0.56994 0.91195 0.92436 0.76567 0.00037 0.19068 0.21204 1.17441 0.81416 0.75637 0.52042 0.91076 0.91198 0.78406 -0.04942 0.16452 0.22907 1.17441 0.81415 0.75614 0.52055 0.93376 0.89354 0.77893 0.09268 0.04687 0.20496 1.17445 0.81415 0.76057 0.52583 0.93941 0.88827 0.76332 0.11716 0.03663 0.19927 0.51052 0.25490 0.51003 0.26451 0.51706 0.29737 0.51105 0.19166 0.50954 0.28060 0.51075 0.27419 0.51308 0.25729 0.50969 0.27904 0.51104 0.27367 0.51130 0.27360 0.49269 0.18677 0.45659 0.16721 0.51641 0.25972 0.51009 0.21849 0.51541 0.25304 0.51515 0.25064 0.51521 0.25063 0.51085 0.22139 0.51128 0.21115 0.51507 0.25015 0.51501 0.25091 0.51520 0.25097 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 48 O O O O N N 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 H H H -0.229849 -0.237362 -0.335691 -0.223129 -0.389100 -0.289857 0.005308 -0.493938 -0.212729 -0.721347 -0.711696 0.233046 0.234095 0.267092 -0.368922 -0.338725 -0.231398 -0.222488 -0.223122 0.186047 0.237246 -0.341268 -0.319896 -0.216330 -0.215982 -0.219064 0.234575 0.225455 0.185568 0.297288 0.209855 0.215055 0.229626 0.211269 0.215295 0.215099 0.320535 0.376205 0.223868 0.271419 0.231550 0.234214 0.234165 0.267753 0.277569 0.234785 0.234082 0.233828 0.00000 -8.15318901e-01 7.39511884e-01 -2.34889179e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0723 1.8797 -0.5970 2.8608 -117.1606 -136.8814 -161.4951 7.7350 6.7006 -2.4699 21.3518 1.6309 -22.9827 7.7350 6.7006 -2.4699 114.1610 99.3612 -1.9839 -26.6019 95.8010 -42.3487 -8.9900 35.6017 13.6237 -35.2566 -9134.9925 -5232.8473 -1097.9372 -813.8184 476.9325 -954.1182 -286.2511 538.5373 -281.3362 -2391.7247 -2085.1540 -1092.3203 -229.4107 46.6035 -303.3145 0 -1184.2114903 4.61E-9 1.1E-5 15.8745363,1.2125503,-17.0870866,5.7508171,4.9817483,-1.8363102 C01 [X(C20H22N2O4)] -0.8153189 0.7395119 -0.2348892 @ 0.000003417 0.000005684 0.000002776 0.000022658 0.000031244 -0.000014107 -0.000014808 -0.000002839 -0.000008596 -0.000036054 0.000024528 -0.000016699 -0.000001976 0.000023256 0.000023560 -0.000008614 -0.000021878 0.000013387 -0.000014264 -0.000004390 -0.000005638 0.000007001 -0.000001619 0.000003235 0.000030185 -0.000001676 -0.000000762 0.000005811 0.000004067 0.000004616 -0.000001828 0.000007926 0.000011427 -0.000038895 -0.000015500 -0.000018345 0.000012602 -0.000023529 -0.000016931 0.000000241 0.000015832 0.000021733 0.000006810 -0.000002291 -0.000000722 0.000000074 -0.000012600 -0.000011334 -0.000004625 0.000002087 0.000003237 0.000000554 0.000004239 0.000007480 0.000001220 0.000003638 0.000000590 0.000035066 -0.000037276 0.000042810 0.000001273 -0.000010139 -0.000010656 -0.000000332 0.000003402 -0.000008551 0.000001933 0.000001622 0.000001348 0.000000508 -0.000001296 0.000001322 0.000002044 -0.000005429 -0.000001127 0.000000425 -0.000000640 -0.000002734 -0.000005368 0.000003101 -0.000000732 -0.000003928 0.000003186 -0.000004598 0.000001036 0.000003401 0.000001310 -0.000004170 -0.000002067 -0.000004238 -0.000001043 -0.000001674 -0.000003483 -0.000003964 0.000001070 -0.000001474 -0.000004023 -0.000000106 -0.000000625 -0.000001450 -0.000000925 -0.000005704 -0.000003971 0.000001459 -0.000000293 -0.000002422 0.000002236 -0.000003616 -0.000003493 -0.000002919 0.000002323 0.000012340 0.000007496 0.000000206 -0.000005976 0.000005326 -0.000003429 0.000004697 0.000001414 -0.000000195 0.000001831 -0.000000568 0.000002614 0.000001270 0.000001567 0.000002557 0.000004402 0.000005246 0.000005964 0.000000208 -0.000003324 0.000002263 -0.000001424 -0.000003580 -0.000003280 0.000002075 -0.000001468 -0.000002444 0.000001043 -0.000002589 -0.000001800 0.000001907 -0.000002710 -0.000002645 332.22499999999974 AuxInfo=1/0/N:10,11,19,26,17,18,24,25,15,16,22,23,8,7,14,21,9,13,12,20,5,6,3,1,4,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:48O1OO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s7;s5s8;s7;s7;s1s6s9;s3s5;s13;s14;s14;s15;s16;s17s18;s2s4;s20;s21;s21;s22;s23;s24s25;s8;s8;s7;s9;s10;s10;s10;s11;s11;s11;s5;s6;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000201163 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:10,11,19,26,17,18,24,25,15,16,22,23,8,7,14,21,9,13,12,20,5,6,3,1,4,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:48O1OO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s7;s5s8;s7;s7;s1s6s9;s3s5;s13;s14;s14;s15;s16;s17s18;s2s4;s20;s21;s21;s22;s23;s24s25;s8;s8;s7;s9;s10;s10;s10;s11;s11;s11;s5;s6;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16537.inp" -scrdir="/scratch/" chk=000201163-Freq.chk nprocshared=4 mem=3GB #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 000201163 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 16 16 16 16 14 14 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 1 1 1 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 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 2 2 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 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 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| 0.000207 0.000050 0.063699 0.024974 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.425851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2220.8602582376 304 712 304 94 94 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 48 48 48 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 0 332.22499999999974 AuxInfo=1/0/N:10,11,19,26,17,18,24,25,15,16,22,23,8,7,14,21,9,13,12,20,5,6,3,1,4,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:48O1OO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s7;s5s8;s7;s7;s1s6s9;s3s5;s13;s14;s14;s15;s16;s17s18;s2s4;s20;s21;s21;s22;s23;s24s25;s8;s8;s7;s9;s10;s10;s10;s11;s11;s11;s5;s6;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.825899 0.000000 4.488564 3.831614 0.000000 3.412931 2.361140 3.716333 0.000000 3.370858 4.286199 2.319060 3.805371 0.000000 2.355000 1.441839 2.748057 2.691082 3.040921 0.000000 4.411392 6.337762 4.825595 6.512970 3.062273 5.002518 0.000000 2.868953 4.968036 4.293656 5.291406 2.494179 3.738770 1.551383 0.000000 2.501617 3.780314 2.832564 4.100563 1.480314 2.424417 2.607760 1.539210 0.000000 5.238971 6.685667 4.789159 7.183786 3.701650 5.278177 1.547507 2.573019 3.128894 0.000000 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2.452058 2.827372 1.409552 2.449338 0.000000 8.045511 7.975840 5.097881 6.285053 5.144903 7.234608 7.387267 7.458062 6.605279 7.815879 8.548603 7.274985 4.331279 2.834276 2.448455 2.447812 1.414553 1.415283 0.000000 3.275551 1.448053 4.179009 1.245379 4.480237 2.408173 6.914772 5.561621 4.385336 7.473971 8.049560 3.095608 4.422308 5.272321 6.321358 5.437429 7.320525 6.570259 7.428972 0.000000 4.313914 2.406583 5.581251 2.450428 5.953016 3.709551 8.293649 6.877373 5.792678 8.867850 9.348976 4.391688 5.884712 6.649971 7.691390 6.666905 8.599530 7.694837 8.600261 1.485121 0.000000 5.336277 3.718031 6.380349 2.914850 6.695647 4.887091 9.215576 7.845470 6.778668 9.899172 10.250080 5.471559 6.545237 7.037830 7.994964 6.894101 8.714085 7.714474 8.584990 2.485926 1.420271 0.000000 4.745480 2.752554 6.389432 3.712667 6.841737 4.187099 8.883838 7.412232 6.409533 9.349420 9.879356 4.915703 6.846463 7.778318 8.862175 7.837712 9.852734 8.940512 9.887698 2.544010 1.420032 2.461277 0.000000 6.493224 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2.148774 2.818013 2.781527 2.725880 4.606463 5.862622 6.137985 7.081069 7.518781 8.304125 8.497425 5.796776 7.001316 8.089236 7.328320 9.295557 8.643618 9.543238 1.763029 0.000000 4.796668 6.580976 4.604409 6.379449 2.714668 5.243159 1.111367 2.177309 2.841972 2.162447 2.164810 4.282442 3.750862 4.356789 4.012051 5.756327 5.225051 6.656742 6.437198 6.968164 8.393211 9.186662 9.140047 10.548389 10.508162 11.149688 2.550460 3.091363 0.000000 3.275864 3.956140 2.534883 4.638716 2.084773 2.522686 2.878108 2.192783 1.105003 2.806663 4.306901 2.178083 2.627180 4.063992 4.767018 5.071910 6.163930 6.400968 6.867083 4.792505 6.184650 7.263110 6.683553 8.574598 8.091292 8.938896 3.094084 2.512396 3.210789 0.000000 5.239018 6.685178 5.295806 7.519683 4.369833 5.346019 2.197455 2.813879 3.454022 1.107280 2.843640 4.642115 5.172904 6.305201 6.493382 7.497142 7.804564 8.656018 8.795082 7.634618 8.950259 10.082632 9.267395 11.349407 10.634420 11.599971 3.814550 2.606191 3.092780 3.023229 0.000000 6.293640 7.757975 5.573451 8.148757 4.513528 6.337938 2.196907 3.532239 4.154789 1.105542 2.755053 5.623188 5.200452 5.973720 5.844379 7.209275 6.992353 8.166293 8.075834 8.507661 9.921659 10.917482 10.437451 12.257278 11.833530 12.676770 4.371233 3.811788 2.529545 3.839131 1.786966 0.000000 5.207949 6.204656 3.894639 6.692038 3.263145 4.769671 2.215323 2.880320 2.850746 1.105222 3.521372 4.299771 3.744714 4.750874 5.003549 5.881654 6.282367 7.000699 7.177102 6.996279 8.417078 9.441102 8.934879 10.780386 10.341766 11.187347 3.901196 3.242572 2.503955 2.253603 1.790419 1.781616 0.000000 5.242232 7.573651 6.825254 8.058654 5.070813 6.392888 2.197610 2.804340 4.266698 2.813617 1.107013 5.219877 6.292298 7.239366 7.053498 8.606865 8.282679 9.637590 9.497799 8.270368 9.497607 10.492846 9.875053 11.711209 11.162945 12.018640 3.080072 2.597801 3.095017 4.529587 2.661562 3.104996 3.854185 0.000000 6.256980 8.458177 6.940204 8.565772 5.117509 7.164815 2.201804 3.505175 4.788644 2.792328 1.105606 6.049069 6.218805 6.853806 6.374978 8.249400 7.437261 9.093200 8.739278 9.002581 10.340650 11.217944 10.908191 12.515452 12.239702 12.987073 3.745164 3.804527 2.510925 5.037985 3.204473 2.542180 3.790963 1.786962 0.000000 5.070749 7.580054 6.703209 7.539968 4.577769 6.445849 2.207305 2.768567 4.208852 3.519133 1.106190 5.159011 5.878653 6.557166 6.118487 7.966832 7.225317 8.842657 8.520759 7.972972 9.217416 10.016907 9.807849 11.260737 11.075794 11.747776 2.493406 3.124934 2.527250 4.812890 3.857680 3.781162 4.387351 1.786792 1.789535 0.000000 3.584147 4.891800 3.221172 4.048707 1.022005 3.783460 3.102174 2.647682 2.152101 4.077603 4.264595 3.013796 2.083036 2.626351 2.657086 3.950979 3.978033 4.934510 4.947381 4.868879 6.288450 6.885726 7.266549 8.270464 8.589123 9.033472 2.559706 3.696550 2.546044 2.968682 4.825147 4.780105 3.849108 5.019128 4.910841 4.175408 0.000000 3.258364 2.121688 1.805604 2.894717 2.811192 1.047875 5.059936 4.035989 2.538980 5.155393 6.457677 2.113771 2.538732 3.872408 5.058335 4.312853 6.292279 5.708772 6.566642 2.863494 4.212904 5.274073 4.802702 6.562909 6.191621 6.952940 4.514890 4.323840 5.163614 2.366773 5.347252 6.145502 4.457876 6.698668 7.261062 6.740335 3.692769 0.000000 5.774903 6.750317 4.033054 5.588578 2.685078 5.633738 4.090769 4.385754 4.024798 4.790644 5.131852 5.109235 2.808266 2.192481 1.096847 3.450613 2.168891 3.923422 3.436146 6.595060 8.002797 8.402686 9.108196 9.793362 10.403339 10.712098 4.405218 5.480486 3.074763 4.476645 5.805449 5.066159 4.465063 6.115258 5.346492 5.104023 2.193370 5.232989 0.000000 6.302691 5.253668 2.535957 4.133873 3.980489 4.681731 6.819270 6.406229 5.037348 6.946760 8.285302 5.298546 2.659397 2.163843 3.433454 1.094425 3.921602 2.189201 3.448847 4.945241 6.102734 6.389376 7.197328 7.668390 8.351680 8.560191 6.704034 7.182061 6.275912 4.998412 7.631705 7.553371 6.054582 8.945687 8.766346 8.469738 4.431972 3.818965 4.343370 0.000000 7.978453 8.648450 5.824474 7.039792 5.014722 7.716493 6.491001 6.855811 6.442485 7.120883 7.361257 7.362710 4.733879 3.445975 2.175326 3.922735 1.095365 3.442480 2.179994 8.203794 9.477501 9.561005 10.739210 10.877844 11.923750 11.988975 6.759091 7.957261 5.414351 6.857572 8.182928 7.204328 6.751126 8.411969 7.391389 7.221726 4.498437 7.213908 2.491633 5.016817 0.000000 8.400629 7.570904 4.930893 5.982568 5.836612 7.082325 8.500886 8.321133 7.146048 8.737849 9.844733 7.526160 4.669409 3.443326 3.922626 2.173553 3.442087 1.095255 2.180180 6.979591 7.971008 7.881278 9.207547 9.042238 10.215682 10.143665 8.466435 9.239786 7.716003 7.234327 9.586897 9.142170 7.911199 10.671727 10.162034 9.913524 5.945181 6.292840 5.018598 2.525537 4.347978 0.000000 9.078776 8.991931 6.168975 7.208695 6.218001 8.301632 8.366150 8.492620 7.685205 8.804213 9.464150 8.344379 5.426789 3.929883 3.440541 3.440512 2.179558 2.181683 1.095608 8.370960 9.473797 9.345238 10.791779 10.556513 11.852573 11.748727 8.481308 9.546391 7.377204 7.956639 9.808065 8.997150 8.185973 10.446200 9.594029 9.399323 5.964246 7.635259 4.337864 4.357748 2.510595 2.512921 0.000000 5.431460 4.071957 6.106627 2.584735 6.329336 5.004474 8.997560 7.718056 6.641892 9.748748 10.049635 5.496031 6.117962 6.405579 7.279936 6.208286 7.883559 6.904152 7.710404 2.660733 2.171359 1.095036 3.444503 2.187836 3.924866 3.447377 7.398066 8.106469 8.840986 7.193762 10.049693 10.717111 9.276300 10.403628 10.967821 9.772268 6.417837 5.270859 7.745841 5.807789 8.704342 7.064760 8.417739 0.000000 4.369395 2.375949 6.137011 4.009775 6.611268 3.736117 8.400504 6.933625 5.973766 8.752497 9.382924 4.488063 6.686574 7.781524 8.886084 7.951371 9.981133 9.156935 10.103056 2.766841 2.176853 3.447419 1.093092 3.928821 2.183396 3.445936 6.976186 6.722053 8.767066 6.137623 8.567557 9.850589 8.359090 9.286863 10.413295 9.400677 7.130763 4.420297 9.054043 7.297067 10.869420 9.489290 11.064136 4.338283 0.000000 7.352892 5.834480 8.453013 4.989821 8.774487 7.054591 11.304328 9.929607 8.921308 12.048149 12.275097 7.606906 8.588873 8.907831 9.790967 8.608275 10.329306 9.214082 10.057884 4.658778 3.442364 2.173734 3.931001 1.095172 3.445706 2.181352 9.570568 10.166751 11.239307 9.434191 12.236225 13.059130 11.602409 12.521582 13.248313 11.956523 8.874986 7.425058 10.259979 8.115662 11.128921 9.217640 10.671199 2.524123 5.023985 0.000000 6.597530 4.795600 8.467026 5.851454 8.972513 6.208754 10.825755 9.323302 8.426156 11.246762 11.726187 6.903813 8.995901 9.938428 11.033250 9.935202 12.004008 11.001380 11.988908 4.713021 3.439466 3.925205 2.173202 3.445106 1.095150 2.180000 9.239797 9.090378 11.173029 8.645338 11.039753 12.347676 10.872658 11.600078 12.783859 11.646404 9.397063 6.837706 11.275252 9.235935 12.890393 11.183326 12.860864 5.019999 2.515636 4.349793 0.000000 7.809155 6.096470 9.409131 6.214759 9.853759 7.510962 12.072509 10.589345 9.638605 12.676578 12.990827 8.153847 9.767402 10.397876 11.407226 10.202603 12.147931 11.022680 11.967455 5.405001 3.920797 3.438167 3.441250 2.180325 2.179973 1.095798 10.334096 10.567593 12.227200 10.017669 12.647866 13.752866 12.268455 13.029727 14.032073 12.762304 10.110140 8.031587 11.777849 9.568638 12.998250 11.066660 12.691400 4.355054 4.351334 2.511693 2.509741 0.000000 C20H22N2O4 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 0 332.22499999999974 AuxInfo=1/0/N:10,11,19,26,17,18,24,25,15,16,22,23,8,7,14,21,9,13,12,20,5,6,3,1,4,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:48O1OO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s7;s5s8;s7;s7;s1s6s9;s3s5;s13;s14;s14;s15;s16;s17s18;s2s4;s20;s21;s21;s22;s23;s24s25;s8;s8;s7;s9;s10;s10;s10;s11;s11;s11;s5;s6;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2424826 0.1132339 0.0836944 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= 20100 NPrTT= 102990 LenC2= 16223 LenP2D= 48896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.03D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 281 281 283 283 283 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1183.66123828745 -1183.27396406467 0.387274222785 -1184.00469755710 -0.730733492439 -1184.13116648581 -0.126468928710 -1184.17762831156 -0.046461825742 -1184.20749971036 -0.029871398807 -1184.21113955888 -0.003639848511 -1184.21146800527 -0.000328446398 -1184.21152091797 -0.000052912694 -1184.21156728835 -0.000046370382 -1184.21157115899 -0.000003870639 -1184.21156810664 0.000003052354 -1184.21157543023 -0.000007323599 -1184.21157567135 -0.000000241114 -1184.21157567788 -0.000000006532 -1184.21157567843 -0.000000000550 -1184.21157567847 -0.000000000041 -1184.21157567852 -0.000000000049 -1184.21157568 18 1.178402178925e+03 -7.203808687262e+03 2.620334674421e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 402653184 MDV= 402462499 LenX= 402462499 LenY= 402369642 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652396 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= 670000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 4.80D+02 1.15D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.86D+02 3.13D+00. 144 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 6.79D-01 8.10D-02. 144 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 3.20D-04 1.01D-03. 97 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 5.72D-08 2.59D-05. 10 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 7.58D-12 2.28D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 1.85D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 686 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.371 -6.622 270.301 19.965 -14.775 172.655 481.827 -31.220 487.617 67.054 -39.481 370.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7971.300S Sat Nov 4 09:35:01 2017 -18.83491 -18.77134 -18.75093 -18.74029 -14.06075 -14.04546 -10.03376 -10.01733 -10.00354 -9.95905 -9.93486 -9.93347 -9.92824 -9.92385 -9.92374 -9.92336 -9.92168 -9.92108 -9.92019 -9.91989 -9.91927 -9.91879 -9.91095 -9.90271 -9.88571 -9.88520 -1.03198 -0.96511 -0.95932 -0.93856 -0.86229 -0.80413 -0.79312 -0.78700 -0.74218 -0.71016 -0.70310 -0.69095 -0.68887 -0.67827 -0.61773 -0.61455 -0.59719 -0.57900 -0.56289 -0.55938 -0.54459 -0.54187 -0.52487 -0.51440 -0.49450 -0.49138 -0.46552 -0.44818 -0.44686 -0.44168 -0.42142 -0.41836 -0.41446 -0.41022 -0.40077 -0.39973 -0.39298 -0.38904 -0.38663 -0.38553 -0.37966 -0.37214 -0.37111 -0.35952 -0.35045 -0.34312 -0.33909 -0.33199 -0.33033 -0.32841 -0.32636 -0.32449 -0.32055 -0.31460 -0.31156 -0.29155 -0.28874 -0.28564 -0.27371 -0.24917 -0.24577 -0.24345 -0.24162 -0.24154 -0.23970 -0.22756 -0.21721 -0.20235 -0.09364 -0.08477 -0.05293 -0.04937 -0.03474 -0.00426 -0.00159 0.00862 0.04555 0.07212 0.08608 0.09106 0.09501 0.09542 0.09937 0.10689 0.11523 0.11674 0.11856 0.12303 0.12340 0.12837 0.13015 0.13368 0.14379 0.14867 0.15003 0.15245 0.15806 0.16037 0.16346 0.16866 0.17042 0.18011 0.18953 0.19502 0.19796 0.20118 0.20368 0.20645 0.20702 0.21579 0.22648 0.23052 0.23448 0.24348 0.25053 0.25490 0.26143 0.26278 0.26653 0.27110 0.27698 0.27730 0.28204 0.28475 0.28919 0.29861 0.30523 0.30851 0.31909 0.32424 0.32545 0.32931 0.33398 0.33649 0.34278 0.34465 0.34796 0.35492 0.35682 0.36046 0.36540 0.36675 0.37039 0.37511 0.37690 0.38026 0.38327 0.38890 0.39284 0.39675 0.39857 0.40155 0.40777 0.41268 0.41780 0.42317 0.42572 0.43509 0.43841 0.44600 0.45401 0.45968 0.46323 0.46660 0.47532 0.47724 0.49258 0.49709 0.51147 0.51193 0.51395 0.52235 0.53049 0.55581 0.57047 0.57842 0.58168 0.59960 0.60532 0.61179 0.61524 0.61742 0.64447 0.64817 0.65404 0.66578 0.67237 0.68297 0.69646 0.70036 0.70546 0.72137 0.72513 0.73481 0.76397 0.78900 0.79455 0.81528 0.83758 0.85423 0.86913 0.87811 0.88689 0.89432 0.90525 0.91509 0.92293 0.93360 0.93914 0.94441 0.95450 0.96608 0.97259 0.97563 0.98235 0.99130 1.02227 1.02763 1.03821 1.04034 1.04490 1.05689 1.06501 1.06998 1.09228 1.11313 1.11818 1.12064 1.14014 1.14493 1.14566 1.16915 1.17338 1.19212 1.19629 1.21493 1.24963 1.25958 1.26948 1.28691 1.30773 1.31683 1.32476 1.37874 1.46461 1.47486 1.47858 1.56286 1.67331 1.68739 1.74258 1.77565 22.26025 22.27562 22.45347 22.47324 22.48484 22.52408 22.54032 22.54197 22.57649 22.58204 22.60290 22.63422 22.64990 22.65680 22.66262 22.66411 22.66800 22.68138 22.75995 22.76247 31.44882 31.52156 41.50496 41.54144 41.55472 41.57356 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 48 O O O O N N 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 H H H -0.229817 -0.237333 -0.335672 -0.223043 -0.389013 -0.289844 0.005180 -0.494018 -0.212751 -0.721312 -0.711720 0.233022 0.233869 0.267066 -0.368813 -0.338619 -0.231334 -0.222434 -0.223155 0.185949 0.237137 -0.341237 -0.319871 -0.216313 -0.215976 -0.219059 0.234628 0.225482 0.185601 0.297301 0.209860 0.215052 0.229624 0.211287 0.215310 0.215115 0.320553 0.376232 0.223796 0.271340 0.231522 0.234179 0.234176 0.267762 0.277575 0.234790 0.234085 0.233840 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N C C C C C C C C C C C C C C C C C C C C -0.229817 -0.237333 -0.335672 -0.223043 -0.068459 0.086388 0.190781 -0.033909 0.084550 -0.066776 -0.070008 0.233022 0.233869 0.267066 -0.145017 -0.067279 0.000188 0.011745 0.011022 0.185949 0.237137 -0.073475 -0.042296 0.018477 0.018110 0.014781 0.00000 -5.35058302e-01 8.78783017e-01 -4.55677637e-01 3.02370819e+02 -6.62224403e+00 2.70301376e+02 1.99651565e+01 -1.47749894e+01 1.72655499e+02 -5.7899 -2.6266 -0.0010 -0.0009 -0.0008 4.6480 14.7510 23.9470 24.3407 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7469 23.8916 24.2606 33.6988 37.2158 46.7119 55.7726 68.0405 78.3867 87.3802 109.0096 114.2243 151.7325 167.2837 181.8852 206.2337 225.7525 238.9127 242.8708 265.1886 278.9823 293.9763 308.0313 334.5628 372.1094 394.0344 400.8975 404.0334 409.9259 419.0148 428.2929 438.5980 459.7264 502.5410 530.2326 571.1544 613.3072 614.4083 644.6058 662.6487 666.3588 677.3641 686.9545 696.9417 701.0867 745.2120 753.9254 787.9643 791.4868 792.5848 820.5717 845.4807 852.0544 855.9632 863.5323 914.1736 934.8529 937.6315 946.4736 953.3993 954.3960 958.9146 972.4318 984.1163 989.9525 990.6473 995.1590 1005.3737 1008.0336 1009.0654 1026.1701 1028.3295 1082.2107 1086.3189 1088.9342 1127.1115 1132.2442 1156.4187 1169.7327 1174.8029 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