Gaussian 09 GINC-KIMIK2033 CBGUSER 000218485 EM64L-G09RevD.01 29-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 310.1962999999998 0 1 AuxInfo=1/0/N:24,23,18,22,21,17,20,7,8,10,11,13,14,19,9,15,16,12,6,4,1,5,3,2/E:(8,9)(10,11)/CRV:6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:47OOOO1ONCCC3CCC3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2;s1s7;s1s8;s4s6s9;s9;s13;s2s14;s3s15;s14;s13;s5s16;s17s19;s3;s5;s21;s22;s7;s7;s8;s8;s10;s10;s11;s11;s17;s18;s18;s18;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2397.inp" -scrdir="/scratch/" chk=000218485.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 000218485 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 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 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 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 R49 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 16 17 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 10 11 9 15 16 21 12 19 22 7 8 12 10 25 26 11 27 28 12 13 29 30 31 32 14 18 15 17 16 19 20 33 34 35 36 20 37 23 38 39 24 40 41 42 43 44 45 46 47 1.4433 1.4435 1.4251 1.3915 1.3719 1.4706 1.229 1.3759 1.4665 1.4912 1.4832 1.4005 1.5376 1.1124 1.1165 1.5373 1.1148 1.1155 1.4771 1.3752 1.1041 1.1045 1.1042 1.1039 1.4546 1.4724 1.4223 1.3996 1.4061 1.4148 1.3896 1.0885 1.1002 1.1091 1.0997 1.4156 1.0867 1.5152 1.106 1.1015 1.5157 1.1036 1.1031 1.0954 1.0983 1.0993 1.0966 1.0983 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 A87 A88 10 9 16 19 7 7 8 6 6 6 10 10 25 6 6 6 11 11 27 2 2 12 1 1 1 7 7 29 1 1 1 8 8 31 4 4 6 9 9 14 13 13 15 2 2 14 3 3 15 14 14 20 13 13 13 34 34 35 5 5 16 17 17 19 3 3 3 23 23 38 5 5 5 24 24 40 21 21 21 42 42 43 22 22 22 45 45 46 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 11 15 21 22 8 12 12 10 25 26 25 26 26 11 27 28 27 28 28 12 13 13 7 29 30 29 30 30 8 31 32 31 32 32 6 9 9 14 18 18 15 17 17 14 16 16 15 19 19 20 33 33 34 35 36 35 36 36 16 20 20 19 37 37 23 38 39 38 39 39 24 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 113.308 104.8249 116.5674 118.3101 112.1522 117.5204 125.0856 110.0828 107.9312 109.8588 110.7096 110.8361 107.3408 110.0411 111.7703 107.5304 111.0616 110.0507 106.2537 117.6161 111.8444 130.4743 110.9299 108.9758 102.179 111.9703 112.247 110.0827 110.1781 102.3132 109.335 112.3693 112.0944 110.0968 119.1451 119.7484 120.8079 106.5032 127.4117 126.0851 105.7555 134.8246 119.4179 111.0655 125.731 123.2018 116.2533 127.9998 115.6301 118.7943 120.195 121.0106 111.6141 111.3068 111.7839 107.3044 107.6181 106.9606 114.2416 124.0617 121.6964 121.2543 119.0644 119.6771 102.8889 107.1961 109.1272 113.3851 113.4413 110.2931 102.8347 108.2248 108.5521 112.7982 112.979 110.959 111.3465 111.4161 111.0676 108.1751 108.0412 106.5969 111.2524 111.5737 111.2366 107.9654 107.8527 106.7527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 15 15 9 9 21 21 16 16 16 22 22 19 19 19 8 8 8 12 12 12 7 7 7 12 12 12 7 7 8 8 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 2 2 13 13 2 2 12 12 9 9 18 18 9 9 9 14 14 14 13 13 17 17 13 13 15 15 2 2 14 14 3 3 15 15 14 14 33 33 5 5 16 16 3 3 3 38 38 38 39 39 39 5 5 5 40 40 40 41 41 41 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 10 10 10 11 11 11 9 9 15 15 16 16 21 21 21 19 19 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 7 29 30 8 31 32 12 13 14 16 15 19 23 38 39 16 20 24 40 41 10 25 26 10 25 26 11 27 28 11 27 28 4 9 4 9 1 29 30 1 29 30 1 29 30 1 31 32 1 31 32 1 31 32 4 6 4 6 14 18 14 18 15 17 15 17 34 35 36 34 35 36 2 16 2 16 20 33 20 33 3 19 3 19 5 20 5 20 19 37 19 37 17 37 17 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 57.3159 -66.4007 177.1324 -58.1103 -177.7947 65.506 -178.0659 -0.6937 0.2455 -179.2938 -154.4894 29.6423 166.5391 -73.6567 45.7888 -174.4553 5.3388 177.845 -62.5892 57.924 54.0964 -66.838 176.4213 -101.6743 137.3914 20.6506 -55.2479 -179.1376 64.6168 98.3434 -25.5463 -141.7919 -17.2136 169.0781 -169.5357 16.756 -53.7441 68.2407 -167.3525 65.5092 -172.5059 -48.0991 -175.4899 -53.505 70.9018 55.8272 169.2135 -66.1701 -179.8724 -66.4861 58.1302 -62.4963 50.89 175.5064 154.2454 -32.084 -22.5476 151.123 0.8502 -179.1498 177.7889 -2.2111 -0.6561 179.8767 179.3439 -0.1233 -108.8702 10.9941 130.5364 71.1298 -169.0059 -49.4636 0.2469 179.7999 179.8131 -0.6339 179.6791 -0.3454 0.2678 -179.7567 3.4032 179.7929 -176.0829 0.3067 -3.946 176.2544 -179.8363 0.3642 0.3862 179.6411 -179.5891 -0.3342 179.4943 0.2439 -0.7263 -179.9767 175.3565 -63.7781 54.9001 59.9284 -179.2062 -60.528 -66.8951 53.9704 172.6486 177.0388 -62.3199 56.7707 60.6982 -178.6606 -59.57 -66.1496 54.4916 173.5822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 282 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= 18145 NPrTT= 92379 LenC2= 15227 LenP2D= 46804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.84D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00169 0.00332 0.00441 0.00567 0.00586 0.00779 0.00936 0.01002 0.01210 0.01512 0.01579 0.01706 0.01738 0.01790 0.01903 0.01905 0.01983 0.02002 0.02037 0.02076 0.02165 0.02189 0.02371 0.02937 0.03236 0.04113 0.04937 0.04989 0.05225 0.05479 0.05552 0.05615 0.05638 0.05678 0.05713 0.05759 0.05786 0.05803 0.05824 0.06253 0.06355 0.07365 0.07555 0.08842 0.08882 0.08964 0.08985 0.10885 0.11020 0.11073 0.11636 0.11897 0.13309 0.13396 0.13843 0.15569 0.15889 0.15992 0.16000 0.16000 0.16004 0.16014 0.16023 0.16039 0.16075 0.16109 0.16597 0.16881 0.21944 0.22021 0.22325 0.22794 0.23686 0.24271 0.24626 0.24877 0.24917 0.25000 0.25017 0.25125 0.25563 0.26523 0.27479 0.27609 0.28614 0.30807 0.30915 0.31923 0.31998 0.32134 0.32318 0.32611 0.32645 0.32777 0.33001 0.33191 0.33203 0.33239 0.33255 0.33282 0.33338 0.33552 0.33667 0.33717 0.33733 0.33765 0.33869 0.33920 0.34065 0.34178 0.34606 0.34912 0.34994 0.35162 0.35544 0.35961 0.36264 0.37388 0.37969 0.38271 0.38910 0.40404 0.42518 0.42737 0.43209 0.45003 0.45575 0.46912 0.47196 0.49527 0.53059 0.58766 0.71725 0.84375 RFO step: Lambda=-6.08123586D-08. 1 2 3 0.00208811 0.00000202 0.00000000 0.00000129 0.00000006 0.00000006 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 A83 A84 A85 A86 A87 A88 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 2.78585 2.78501 2.72482 2.64966 2.64327 2.82374 2.42422 2.65696 2.79276 2.80037 2.80189 2.63237 2.91079 2.09540 2.08314 2.91344 2.07396 2.09705 2.80299 2.63126 2.10050 2.08339 2.08311 2.09972 2.75371 2.84087 2.68769 2.67389 2.65741 2.70105 2.66113 2.06775 2.09143 2.07753 2.09177 2.69893 2.06632 2.88292 2.08541 2.09484 2.88420 2.09564 2.09615 2.08936 2.08564 2.08557 2.08847 2.08544 2.08467 1.92188 1.84475 2.05431 2.06018 1.96441 2.06558 2.24769 1.90913 1.90687 1.88856 1.91363 1.94955 1.89553 1.91191 1.93585 1.88818 1.91876 1.90134 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0.00027 0.00037 0.00099 0.00100 0.00106 -0.00011 -0.00007 -0.00055 -0.00056 -0.00053 -0.00009 -0.00003 0.00002 -0.00036 -0.00030 -0.00025 0.00015 0.00007 0.00015 0.00046 0.00038 0.00046 0.00025 0.00045 -0.00006 0.00013 -0.00003 0.00001 0.00002 -0.00007 -0.00002 -0.00002 -0.00014 -0.00010 -0.00009 -0.00008 -0.00011 -0.00013 -0.00001 -0.00004 -0.00006 -0.00005 -0.00009 -0.00011 0.00049 0.00030 0.00048 0.00029 0.00022 0.00012 0.00022 0.00013 -0.00016 -0.00013 -0.00007 -0.00004 -0.00076 -0.00074 -0.00081 -0.00087 -0.00084 -0.00092 0.00005 0.00005 0.00002 0.00002 -0.00004 0.00002 0.00000 0.00006 0.00004 -0.00005 0.00004 -0.00005 0.00000 -0.00005 0.00009 0.00005 0.00000 0.00008 -0.00005 0.00002 -0.00008 -0.00015 -0.00003 -0.00010 0.00045 0.00041 0.00040 0.00045 0.00041 0.00039 0.00041 0.00037 0.00036 -0.00008 -0.00005 -0.00009 -0.00017 -0.00014 -0.00018 -0.00010 -0.00007 -0.00010 -0.00002 -0.00012 -0.00022 0.00010 -0.00002 0.00002 -0.00005 0.00010 0.00003 0.00003 0.00006 -0.00007 -0.00005 0.00001 0.00004 0.00006 0.00004 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00005 -0.00003 0.00004 0.00000 -0.00008 -0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00003 -0.00006 -0.00004 0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00014 0.00002 -0.00007 0.00008 0.00000 -0.00005 -0.00005 0.00010 -0.00005 0.00002 0.00000 -0.00009 0.00002 0.00009 -0.00001 0.00008 -0.00008 -0.00011 0.00003 0.00025 0.00005 -0.00029 -0.00003 -0.00005 -0.00007 0.00004 0.00004 0.00006 0.00002 -0.00001 -0.00005 -0.00006 0.00011 -0.00002 -0.00007 -0.00021 0.00028 -0.00004 0.00020 -0.00016 0.00003 0.00003 -0.00006 -0.00006 -0.00007 0.00012 -0.00026 0.00038 -0.00013 -0.00001 0.00001 0.00000 -0.00006 0.00002 -0.00001 0.00015 0.00004 -0.00014 0.00006 -0.00008 0.00001 0.00006 -0.00007 0.00001 -0.00003 0.00009 -0.00017 0.00001 0.00002 0.00008 -0.00006 0.00000 -0.00004 -0.00001 0.00004 0.00007 -0.00001 0.00012 -0.00002 -0.00004 -0.00003 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-0.00083 -0.00076 -0.00073 -0.00094 -0.00087 -0.00083 2.78584 2.78489 2.72460 2.64976 2.64324 2.82376 2.42417 2.65707 2.79279 2.80040 2.80195 2.63229 2.91074 2.09540 2.08318 2.91349 2.07399 2.09706 2.80296 2.63126 2.10048 2.08337 2.08312 2.09971 2.75370 2.84080 2.68764 2.67386 2.65745 2.70105 2.66105 2.06774 2.09139 2.07753 2.09176 2.69891 2.06629 2.88286 2.08537 2.09486 2.88416 2.09563 2.09612 2.08933 2.08560 2.08556 2.08846 2.08541 2.08465 1.92174 1.84477 2.05424 2.06026 1.96441 2.06553 2.24764 1.90923 1.90683 1.88858 1.91363 1.94946 1.89555 1.91200 1.93584 1.88826 1.91867 1.90123 1.90725 2.08730 1.93227 2.26198 1.94497 1.91684 1.83975 1.91377 1.93559 1.91166 1.94341 1.83971 1.92038 1.93356 1.91246 1.91324 2.10908 2.06735 2.10673 1.85818 2.23843 2.18656 1.86680 2.34465 2.07169 1.92266 2.18531 2.17520 2.07463 2.18930 2.01652 2.06889 2.11452 2.09977 1.93274 1.93209 1.92750 1.91458 1.87147 1.88387 2.01539 2.15656 2.11114 2.12276 2.07598 2.08440 1.85269 1.90163 1.89337 1.96028 1.94802 1.90568 1.86390 1.90637 1.91071 1.94241 1.94150 1.89842 1.92091 1.93455 1.92839 1.89534 1.89188 1.89178 1.91863 1.93528 1.93118 1.89109 1.89353 1.89307 1.01351 -1.11074 3.11462 -1.00950 -3.10727 1.11447 -3.09820 -0.01228 0.00525 -3.13128 -2.23913 0.98574 3.00848 -1.16004 0.91278 3.06435 -0.06303 -3.09163 -0.98918 1.08778 0.97682 -1.11807 3.10426 -2.26843 1.91987 -0.14098 -0.97541 -3.09655 1.09501 2.28326 0.16212 -1.92951 -0.08006 3.05363 2.93865 -0.21084 -0.98755 1.13849 -3.03132 1.10316 -3.05399 -0.94061 -3.07796 -0.95193 1.16145 0.98238 3.02383 -1.14619 3.11382 -1.12791 0.98526 -1.07998 0.96147 3.07464 2.74616 -0.38771 -0.32782 2.82149 0.01417 -3.13323 3.09292 -0.05448 -0.01053 -3.14093 3.13665 0.00624 -2.14117 -0.01372 2.07165 0.99361 3.12105 -1.07676 0.00313 3.13970 3.13560 -0.01101 3.13608 -0.00419 0.00668 -3.13358 0.06977 3.13619 -3.06605 0.00036 -0.05269 3.07509 -3.11346 0.01432 0.00771 3.13839 -3.13520 -0.00453 3.10773 -0.02289 -0.01890 3.13367 3.13531 -1.05088 1.04656 1.05880 -3.12739 -1.02995 -1.08809 1.00891 3.10634 3.12874 -1.06377 1.03762 1.04953 3.14020 -1.04160 -1.07048 1.02019 3.12158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.008851 0.002088 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.611174e-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 R49 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 16 17 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 10 11 9 15 16 21 12 19 22 7 8 12 10 25 26 11 27 28 12 13 29 30 31 32 14 18 15 17 16 19 20 33 34 35 36 20 37 23 38 39 24 40 41 42 43 44 45 46 47 1.4742 1.4738 1.4419 1.4021 1.3988 1.4943 1.2828 1.406 1.4779 1.4819 1.4827 1.393 1.5403 1.1088 1.1024 1.5417 1.0975 1.1097 1.4833 1.3924 1.1115 1.1025 1.1023 1.1111 1.4572 1.5033 1.4223 1.415 1.4062 1.4293 1.4082 1.0942 1.1067 1.0994 1.1069 1.4282 1.0934 1.5256 1.1036 1.1085 1.5263 1.109 1.1092 1.1056 1.1037 1.1036 1.1052 1.1036 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 A87 A88 10 9 16 19 7 7 8 6 6 6 10 10 25 6 6 6 11 11 27 2 2 12 1 1 1 7 7 29 1 1 1 8 8 31 4 4 6 9 9 14 13 13 15 2 2 14 3 3 15 14 14 20 13 13 13 34 34 35 5 5 16 17 17 19 3 3 3 23 23 38 5 5 5 24 24 40 21 21 21 42 42 43 22 22 22 45 45 46 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 11 15 21 22 8 12 12 10 25 26 25 26 26 11 27 28 27 28 28 12 13 13 7 29 30 29 30 30 8 31 32 31 32 32 6 9 9 14 18 18 15 17 17 14 16 16 15 19 19 20 33 33 34 35 36 35 36 36 16 20 20 19 37 37 23 38 39 38 39 39 24 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 110.1158 105.6963 117.7033 118.0398 112.5524 118.3489 128.783 109.3851 109.2557 108.2064 109.6432 111.7012 108.6058 109.5445 110.9162 108.1848 109.9367 108.9388 109.2758 119.5791 110.7079 129.6182 111.4405 109.8297 105.4138 109.6483 110.8989 109.5268 111.3477 105.4084 110.0326 110.7883 109.5692 109.6212 120.8453 118.4628 120.6904 106.4683 128.241 125.2897 106.958 134.3368 118.7024 110.1636 125.2129 124.6228 118.8824 125.4158 115.5452 118.5396 121.1526 120.3078 110.741 110.6991 110.4384 109.6888 107.2252 107.9455 115.4699 123.5664 120.9589 121.622 118.9485 119.4266 106.1532 108.9506 108.4916 112.3154 111.6123 109.183 106.7973 109.2266 109.4781 111.2927 111.2372 108.7678 110.0608 110.8344 110.4897 108.5972 108.3981 108.3924 109.9285 110.8752 110.6523 108.3525 108.4951 108.4657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 15 15 9 9 21 21 16 16 16 22 22 19 19 19 8 8 8 12 12 12 7 7 7 12 12 12 7 7 8 8 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 2 2 13 13 2 2 12 12 9 9 18 18 9 9 9 14 14 14 13 13 17 17 13 13 15 15 2 2 14 14 3 3 15 15 14 14 33 33 5 5 16 16 3 3 3 38 38 38 39 39 39 5 5 5 40 40 40 41 41 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 10 10 10 11 11 11 9 9 15 15 16 16 21 21 21 19 19 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 7 29 30 8 31 32 12 13 14 16 15 19 23 38 39 16 20 24 40 41 10 25 26 10 25 26 11 27 28 11 27 28 4 9 4 9 1 29 30 1 29 30 1 29 30 1 31 32 1 31 32 1 31 32 4 6 4 6 14 18 14 18 15 17 15 17 34 35 36 34 35 36 2 16 2 16 20 33 20 33 3 19 3 19 5 20 5 20 19 37 19 37 17 37 17 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 58.0532 -63.6575 178.4384 -57.827 -178.0247 63.8604 -177.4812 -0.6893 0.2898 -179.4073 -128.2486 56.5147 172.2315 -66.6093 52.1519 175.5742 -3.6311 -177.1307 -56.6664 62.3313 55.9855 -64.0408 177.8814 -129.9006 110.0731 -8.0048 -55.9105 -177.4461 62.7173 130.7381 9.2025 -110.6341 -4.6506 174.8854 168.3709 -12.0931 -56.5772 65.2386 -173.6814 63.2112 -174.973 -53.8929 -176.347 -54.5312 66.5488 56.2891 173.2582 -65.6672 178.4124 -64.6185 56.4561 -61.8704 55.0988 176.1734 157.2735 -22.2734 -18.8299 161.6232 0.8 -179.5337 177.1775 -3.1562 -0.5985 -179.9621 179.7226 0.359 -122.5323 -0.6479 118.8447 57.0756 178.96 -61.5474 0.1836 179.883 179.6647 -0.636 179.6786 -0.2442 0.3726 -179.5502 3.9991 179.6974 -175.6555 0.0429 -3.054 176.1738 -178.4316 0.7962 0.4495 179.8222 -179.627 -0.2543 178.0912 -1.2786 -1.0721 179.5581 179.6525 -60.1998 59.9725 60.6824 -179.1699 -58.9975 -62.3185 57.8292 178.0016 179.3137 -60.9035 59.495 60.1811 179.9639 -59.6375 -61.2803 58.5025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.1962999999998 AuxInfo=1/0/N:24,23,18,22,21,17,20,7,8,10,11,13,14,19,9,15,16,12,6,4,1,5,3,2/E:(8,9)(10,11)/CRV:6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:47OOOO1ONCCC3CCC3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2;s1s7;s1s8;s4s6s9;s9;s13;s2s14;s3s15;s14;s13;s5s16;s17s19;s3;s5;s21;s22;s7;s7;s8;s8;s10;s10;s11;s11;s17;s18;s18;s18;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.622716 0.000000 6.127944 2.828213 0.000000 4.618624 3.565047 6.379854 0.000000 8.864319 4.828808 2.830785 8.146999 0.000000 2.850576 2.935780 5.403866 2.269034 7.713934 0.000000 2.456139 4.343956 6.726336 2.723052 9.133957 1.491165 0.000000 2.444930 2.737878 4.541074 3.649580 7.107041 1.483227 2.468094 0.000000 4.855902 1.425141 4.201257 2.343925 5.842505 2.502482 3.840989 3.031747 0.000000 1.443252 4.767584 6.796774 3.685167 9.368638 2.482409 1.537590 2.879950 4.583959 0.000000 1.443457 3.392315 4.693309 4.386394 7.442531 2.475079 2.887220 1.537292 3.931190 2.411459 0.000000 3.963819 2.482855 5.277504 1.229017 7.226086 1.400517 2.472848 2.559190 1.477128 3.385700 3.435701 0.000000 6.224587 2.319614 4.626029 3.008171 5.581461 3.778221 5.050322 4.357415 1.375183 5.875284 5.288754 2.590391 0.000000 6.850464 2.319871 3.693984 4.354926 4.172691 4.709169 6.100243 4.884740 2.267931 6.759206 5.695634 3.726505 1.454614 0.000000 5.971465 1.391507 2.359177 4.548423 3.613779 4.267052 5.697565 4.050355 2.232069 6.144173 4.680383 3.622502 2.293953 1.422254 0.000000 6.662589 2.489706 1.371880 5.905840 2.343752 5.379929 6.793977 4.849708 3.603910 7.072559 5.266984 4.923536 3.651297 2.487990 1.406100 0.000000 8.215213 3.626255 4.245221 5.622317 3.724212 6.100282 7.491738 6.228737 3.655292 8.149908 7.016945 5.094932 2.635335 1.399573 2.436602 2.880001 0.000000 7.156714 3.748515 6.077460 3.096939 6.755234 4.530911 5.571470 5.421186 2.553314 6.556815 6.416212 3.229167 1.472403 2.608990 3.725628 5.027919 3.314328 0.000000 8.060415 3.714524 2.504721 6.866398 1.375875 6.616040 8.053977 6.193897 4.573755 8.406101 6.674962 6.001729 4.216990 2.798212 2.387426 1.414801 2.444577 5.380307 0.000000 8.732376 4.148158 3.773219 6.743810 2.465502 6.913267 8.348401 6.771086 4.591560 8.867684 7.421364 6.068050 3.825525 2.400656 2.767540 2.471881 1.389556 4.680162 1.415601 0.000000 7.095555 4.214220 1.470649 7.711920 2.616431 6.745440 7.991745 5.808705 5.580300 7.878133 5.700664 6.641152 5.934232 4.876758 3.653147 2.418587 5.162939 7.357202 2.972855 4.370793 0.000000 10.297595 6.131454 4.295525 9.274150 1.466470 9.036315 10.469616 8.512821 7.004395 10.746822 8.884180 8.439243 6.528693 5.075353 4.826059 3.698775 4.257890 7.523619 2.440760 2.868929 3.927885 0.000000 6.551965 4.755716 2.335125 8.090685 4.109948 6.804974 7.878561 5.670001 6.174592 7.542960 5.252067 6.975862 6.806248 5.963849 4.605853 3.616555 6.470481 8.270080 4.428057 5.812572 1.515218 5.377818 0.000000 10.963043 7.139584 4.853210 10.463831 2.331376 10.009507 11.414603 9.312707 8.170095 11.566910 9.537595 9.552604 7.848279 6.410451 5.942551 4.650548 5.718270 8.932184 3.641307 4.336220 4.061778 1.515679 5.292059 0.000000 2.778943 5.014793 7.256967 3.567727 9.707500 2.117184 1.112422 2.754940 4.569413 2.193491 3.330562 3.279049 5.750725 6.776151 6.349897 7.396333 8.151710 6.241021 8.662607 8.986089 8.539126 11.060325 8.355103 11.970105 0.000000 3.422635 4.834718 7.426864 2.270047 9.662046 2.145049 1.116486 3.431162 4.034191 2.198174 3.886849 2.557851 5.057934 6.279198 6.109843 7.324142 7.633708 5.293525 8.496833 8.624886 8.718578 10.932418 8.724074 11.972330 1.795659 0.000000 3.416135 1.982410 3.568278 3.962910 6.058264 2.160825 3.447449 1.114770 2.633534 3.903919 2.199478 2.746528 3.829948 4.085812 3.136215 3.839107 5.359163 5.059419 5.164355 5.791094 4.908963 7.458497 4.946179 8.263746 3.766043 4.288854 0.000000 2.732669 3.668894 5.222189 4.346262 7.772535 2.107384 2.729641 1.115510 3.903125 3.281975 2.187125 3.353700 5.149745 5.685501 4.884670 5.606978 6.987304 6.122548 6.917772 7.508790 6.466226 9.176720 6.230654 9.924528 2.544428 3.747901 1.784148 0.000000 2.082853 4.609658 6.652520 3.486376 9.111772 2.830451 2.203054 3.344304 4.405983 1.104086 2.715200 3.313818 5.622537 6.482579 5.916130 6.850103 7.836997 6.288237 8.137350 8.558278 7.666253 10.446562 7.403631 11.290003 3.120624 2.525555 4.197020 4.014708 0.000000 1.993875 5.868375 7.837117 4.513618 10.448540 3.448254 2.206827 3.827750 5.647420 1.104516 3.291320 4.377122 6.914637 7.846138 7.247341 8.162427 9.238065 7.503156 9.504246 9.971231 8.876202 11.835300 8.440562 12.628241 2.495091 2.640447 4.900271 4.014022 1.810094 0.000000 1.995667 3.984521 4.629287 5.453741 7.455700 3.443838 3.844167 2.207856 4.765184 3.292563 1.104221 4.442688 6.081693 6.296707 5.129330 5.455224 7.543957 7.300077 6.865061 7.774394 5.463185 8.919536 4.766963 9.412256 4.082914 4.898372 2.614984 2.503266 3.664853 3.988165 0.000000 2.087421 3.046159 4.315824 4.243991 6.975034 2.809216 3.333380 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6.833973 6.747168 3.269605 1.503323 2.629550 3.769026 5.073024 3.321545 0.000000 8.457923 3.734322 2.513310 6.941075 1.406005 6.665413 8.128643 6.364281 4.623111 8.655985 7.065184 6.062708 4.256368 2.833202 2.398753 1.429335 2.476257 5.429999 0.000000 9.120010 4.162119 3.799200 6.784860 2.497432 6.965059 8.405673 6.916790 4.632723 9.127002 7.810403 6.114508 3.852739 2.426752 2.770846 2.486575 1.408209 4.707781 1.428210 0.000000 7.243833 4.068675 1.494258 7.583556 2.974817 6.532801 7.820010 5.848910 5.452057 7.775150 5.838334 6.486805 5.856975 4.857891 3.601524 2.476425 5.229745 7.307952 3.153283 4.513937 0.000000 10.741806 6.186517 4.322191 9.383726 1.477864 9.110027 10.576932 8.695703 7.081844 11.047909 9.305054 8.530935 6.588263 5.131967 4.869515 3.754514 4.300387 7.580223 2.472749 2.893724 4.349837 0.000000 6.830938 4.777339 2.414248 8.171038 4.315619 6.741876 7.885400 5.828470 6.206574 7.596030 5.484749 7.001395 6.868004 6.048800 4.678667 3.725126 6.594060 8.360811 4.573064 5.955349 1.525577 5.643060 0.000000 11.519172 7.286365 4.980584 10.663858 2.411889 10.173604 11.626902 9.602709 8.325781 11.966819 10.057273 9.732047 7.968891 6.523536 6.067137 4.795280 5.795120 9.038256 3.735312 4.391939 4.680958 1.526255 5.715659 0.000000 2.773774 5.023035 7.418952 3.384078 9.808667 2.123512 1.108837 2.748464 4.451153 2.179547 3.309772 3.126464 5.606553 6.683463 6.352050 7.440084 8.067882 6.062148 8.696269 8.958001 8.481043 11.116299 8.489044 12.155642 0.000000 3.452725 4.791515 7.441207 2.253992 9.669452 2.105223 1.102352 3.401949 3.973457 2.200792 3.874604 2.499183 5.018041 6.227840 6.074453 7.278950 7.595537 5.306423 8.469017 8.592957 8.384850 10.940563 8.585491 12.074039 1.795740 0.000000 3.434287 2.082943 3.753641 4.019526 6.252360 2.136521 3.419750 1.097490 2.675341 3.872863 2.176074 2.752911 3.905143 4.191102 3.273692 3.982997 5.490433 5.152759 5.325061 5.942161 4.934305 7.622657 5.044569 8.522738 3.752997 4.227876 0.000000 2.751912 3.724669 5.486174 4.230605 7.957266 2.111117 2.721962 1.109709 3.798633 3.281410 2.172307 3.224258 5.022659 5.628387 4.941711 5.733138 6.947471 5.958661 7.025066 7.538951 6.646737 9.291525 6.555989 10.178523 2.535224 3.717054 1.800009 0.000000 2.126158 4.824863 6.800626 3.982878 9.350482 2.759098 2.181628 3.304135 4.692311 1.111537 2.699073 3.617644 5.972719 6.788571 6.166857 7.038005 8.167544 6.729289 8.376155 8.854231 7.382353 10.748700 7.258227 11.664244 3.097409 2.508147 4.103749 3.978468 0.000000 2.062212 6.080657 8.126657 4.716947 10.747223 3.429247 2.190801 3.865301 5.801879 1.102481 3.340162 4.509385 7.081702 8.035199 7.476321 8.397883 9.446247 7.679102 9.755972 10.205541 8.834460 12.150193 8.586738 13.063842 2.490571 2.598360 4.902036 4.063855 1.808365 0.000000 2.061654 4.316225 5.068867 5.723471 7.886714 3.431386 3.865694 2.190528 4.997916 3.339995 1.102335 4.627015 6.331741 6.595688 5.487435 5.841115 7.869017 7.544433 7.252413 8.134663 5.761038 9.340151 5.172343 9.953758 4.090263 4.903260 2.556970 2.486843 3.685283 4.113656 0.000000 2.128018 3.481555 4.654178 4.723308 7.413143 2.765969 3.312349 2.181526 4.093845 2.703492 1.111122 3.711783 5.439090 5.769188 4.726468 5.230687 7.078279 6.639849 6.650254 7.434981 5.210516 8.873688 4.902082 9.613904 4.005859 4.106418 2.490433 3.092257 2.508490 3.687722 1.808959 0.000000 9.339821 4.506797 5.390735 5.895542 4.669471 6.749416 8.056798 7.106151 4.265302 9.045453 8.231389 5.600279 3.001288 2.191188 3.444813 3.996175 1.094208 3.155463 3.465397 2.176128 6.300628 4.940923 7.681530 6.465658 8.565158 8.003550 6.326012 7.655940 8.817627 10.044963 8.770569 7.948779 0.000000 8.179021 4.396882 6.548793 3.935553 6.926651 5.308417 6.325294 6.048288 3.329622 7.630980 7.410977 4.057835 2.159464 2.939303 4.183727 5.381424 3.317072 1.106737 5.558625 4.690962 7.760803 7.532193 8.849937 9.008132 6.633359 6.089575 5.638538 6.366877 7.630342 8.466396 8.123321 7.403785 2.948414 0.000000 7.058455 4.145186 6.798066 2.328671 7.758005 4.199791 4.959361 5.285056 2.754565 6.273980 6.532814 2.875369 2.153360 3.520201 4.451115 5.827260 4.378864 1.099379 6.353341 5.742453 7.944088 8.588432 8.869687 10.020418 5.365429 4.523571 5.165204 5.679240 6.236698 7.018798 7.406776 6.508762 4.254653 1.803707 0.000000 8.168971 4.379417 6.576036 3.661735 6.969088 5.376697 6.316530 6.317374 3.307304 7.446222 7.450787 3.991777 2.155786 2.962635 4.188320 5.394718 3.363215 1.106915 5.591043 4.733535 7.549502 7.610126 8.701343 9.095035 6.882142 5.909135 5.962300 6.887121 7.198929 8.280952 8.285829 7.205930 3.009342 1.782044 1.784319 0.000000 10.212536 5.254862 4.689919 7.751548 2.751657 8.038374 9.472465 7.998740 5.671654 10.213613 8.896568 7.148214 4.781999 3.416088 3.864249 3.469559 2.160853 5.442268 2.184020 1.093450 5.238273 2.546743 6.703820 4.062656 10.013466 9.628674 7.016629 8.594275 9.928296 11.289531 9.197101 8.513320 2.489684 5.301279 6.519097 5.352311 0.000000 8.306936 4.858718 2.126421 8.419172 2.316293 7.484858 8.818657 6.802418 6.194797 8.842592 6.882367 7.347640 6.406904 5.233872 4.130097 2.803805 5.320117 7.803144 2.970398 4.348082 1.103553 3.523304 2.196297 3.646988 9.451670 9.365005 5.830302 7.544269 8.462677 9.909738 6.764314 6.296153 6.350351 8.152048 8.542225 7.992279 4.875112 0.000000 7.230855 4.014347 2.124241 7.280385 3.382061 6.442855 7.676943 5.973997 5.289532 7.590845 5.906065 6.288717 5.664564 4.738869 3.589236 2.696638 5.134029 7.061318 3.351792 4.537434 1.108540 4.683265 2.191355 5.147788 8.452244 8.128927 5.147052 6.891725 7.056596 8.641228 5.999776 5.119819 6.156760 7.631979 7.679361 7.170102 5.270808 1.802950 0.000000 10.983178 6.340594 4.754676 9.397712 2.119737 9.195539 10.675784 8.793447 7.111475 11.276835 9.555637 8.574298 6.507104 5.079378 5.000701 4.049452 4.133052 7.387630 2.734651 2.816073 5.074758 1.108966 6.334500 2.188266 11.129986 11.033504 7.714249 9.286966 11.066327 12.372587 9.592740 9.234330 4.648315 7.181197 8.414315 7.484013 2.317398 4.340536 5.487555 0.000000 11.132738 6.447470 4.854466 9.431230 2.123137 9.386108 10.831084 9.126295 7.228276 11.314229 9.733239 8.686685 6.614436 5.174847 5.095655 4.123396 4.201597 7.491864 2.778814 2.849804 4.777723 1.109233 6.174325 2.187771 11.442736 11.095749 8.088577 9.798276 10.930691 12.413173 9.871363 9.217917 4.706546 7.490938 8.529817 7.360433 2.292580 4.011756 4.863137 1.803257 0.000000 7.569702 5.742028 3.391855 9.049947 4.849244 7.662811 8.741714 6.793212 7.148395 8.329705 6.304652 7.921253 7.781961 6.930830 5.603820 4.601548 7.390900 9.256795 5.288513 6.664191 2.169559 6.043571 1.105640 5.912445 9.392967 9.415023 6.068602 7.550908 7.906321 9.281925 5.979585 5.635893 8.460524 9.782914 9.778596 9.515516 7.324094 2.546140 2.548894 6.854049 6.497962 0.000000 5.805858 4.382795 2.664437 7.529681 5.060416 5.960714 6.999117 5.039149 5.764686 6.593747 4.514169 6.361679 6.612121 6.010406 4.606746 3.952779 6.769561 8.100860 5.047243 6.347471 2.177884 6.466578 1.103671 6.694656 7.619781 7.726020 4.391735 5.806069 6.252952 7.556296 4.220056 3.890465 7.849123 8.674871 8.485444 8.486565 7.207191 3.110369 2.531071 7.102736 6.949609 1.794113 0.000000 7.080423 5.153160 2.657344 8.619970 4.425078 7.055542 8.216041 5.978190 6.591150 7.983127 5.711636 7.393879 7.247156 6.399859 5.029968 4.020754 6.907575 8.744458 4.802210 6.212906 2.173501 5.691344 1.103635 5.635534 8.695430 8.999086 5.156616 6.547329 7.786321 8.959389 5.228776 5.324571 7.998061 9.126016 9.261269 9.182621 6.925068 2.541052 3.105453 6.265827 6.391009 1.791842 1.790180 0.000000 12.589919 8.255179 6.057456 11.538979 3.383779 11.158866 12.621789 10.626267 9.220411 13.009987 11.129188 10.654842 8.752905 7.297251 6.984782 5.776457 6.416548 9.719223 4.603486 5.018632 5.773208 2.168113 6.804641 1.105170 13.140870 13.037169 9.541362 11.181587 12.705874 14.109505 11.036054 10.693074 6.950850 9.614172 10.739820 9.721077 4.472316 4.734018 6.190196 2.528931 2.535337 6.953943 7.793519 6.708797 0.000000 11.446858 7.399009 4.951525 10.815525 2.674417 10.270889 11.688661 9.699488 8.512022 11.901859 10.000936 9.874910 8.253034 6.830975 6.253524 4.930489 6.210176 9.385706 4.025898 4.830045 4.328913 2.178918 5.297557 1.103568 12.287729 12.135256 8.649849 10.356543 11.519205 12.990826 9.894820 9.460470 6.940135 9.477523 10.338039 9.388263 4.606518 3.247191 4.687524 3.107139 2.531126 5.310235 6.312895 5.345382 1.790892 0.000000 11.285351 7.292611 4.836916 10.774523 2.659224 10.083544 11.530974 9.373224 8.401403 11.850421 9.812133 9.763796 8.158006 6.750014 6.164272 4.855110 6.158156 9.295431 3.985037 4.804562 4.634353 2.175793 5.462819 1.103157 11.984213 12.064687 8.287427 9.861893 11.631083 12.936109 9.600904 9.459072 6.897249 9.229873 10.234895 9.478036 4.617092 3.624675 5.312144 2.535395 3.104474 5.719039 6.460894 5.176110 1.792166 1.790535 0.000000 0.3833513 0.1282987 0.0985870 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= 275 275 275 275 275 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 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= 18145 NPrTT= 92379 LenC2= 15081 LenP2D= 46058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.13D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1128.68129583210 -1128.80775026911 -0.126454437001 -1128.88383168348 -0.076081414373 -1128.28176781950 0.602063863980 -1129.04837364333 -0.766605823829 -1129.09249882764 -0.044125184314 -1129.09974967808 -0.007250850435 -1129.10046247043 -0.000712792358 -1129.10050261902 -0.000040148586 -1129.10050984219 -0.000007223170 -1129.10051580356 -0.000005961369 -1129.10051581915 -0.000000015587 -1129.10051616275 -0.000000343609 -1129.10051632843 -0.000000165672 -1129.10051638172 -0.000000053290 -1129.10051638352 -0.000000001805 -1129.10051638361 -0.000000000088 -1129.10051638360 0.000000000013 -1129.10051638 18 1.124740777810e+03 -6.887813958120e+03 2.508684866451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.39606235e+00 2.44656012e-01 -7.40068468e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 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 1 -0.010917385 0.017826105 0.003837534 0.007926036 0.001577349 -0.002170574 -0.001570443 0.001711289 0.001077843 -0.033365259 -0.055390853 -0.031527658 0.014594938 0.002889638 0.002167093 0.003704400 0.012604131 -0.008048322 -0.005926433 -0.013354283 0.004336074 0.010791048 0.001230893 0.015639180 -0.011577600 0.009514926 0.002161554 -0.007985174 0.001163949 0.001689909 0.003838257 0.006788853 0.006033481 0.020145108 0.036291664 0.029590468 0.008044529 0.003994506 -0.002580838 -0.013385291 0.008704517 0.001591068 0.014605636 -0.004283145 -0.001089565 -0.018657060 -0.016860917 0.003702896 -0.003514046 -0.013535837 -0.000583850 -0.015134517 -0.017249125 -0.001714530 -0.008499108 -0.003723774 -0.001861587 0.007136634 0.001992169 -0.001078789 -0.002253662 0.013636157 0.009157030 -0.005181109 0.008154781 0.003407371 -0.001235067 0.007072952 -0.002387293 0.009466211 0.002939647 -0.000414585 0.001902058 0.002273081 -0.003540177 0.006810276 0.006581581 0.002265645 -0.012644025 0.000673095 -0.003150043 -0.002112766 0.001091410 -0.005726352 0.000396156 -0.005955351 -0.003832739 -0.001359878 -0.007579725 -0.002350674 0.007152071 -0.002819993 0.000241369 0.006038854 -0.003067601 -0.001997201 0.001773771 -0.003865877 -0.000245753 0.003105246 -0.002503771 0.003260997 0.004727418 0.002096839 0.000786880 0.003698949 -0.001453885 -0.002537158 0.004389916 -0.001244006 -0.000600524 -0.001538410 0.005511931 -0.006220532 0.002026957 0.002026065 -0.002247024 0.004626564 -0.002736045 -0.000143653 0.003658373 -0.003025770 -0.001900346 0.004200169 0.005033782 -0.002086907 -0.002324492 -0.001202356 -0.003613406 0.001393210 -0.000715565 0.003957195 0.005580658 -0.001576858 -0.000884703 -0.001838796 0.000078724 -0.004037018 -0.000712922 -0.001315296 0.003668211 0.055390853 0.009728415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1129.12164516919 -1129.12172927081 -0.000084101623 -1129.12173937074 -0.000010099924 -1129.12172403945 0.000015331281 -1129.12174084040 -0.000016800945 -1129.12174135409 -0.000000513692 -1129.12174144131 -0.000000087220 -1129.12174145454 -0.000000013230 -1129.12174145558 -0.000000001037 -1129.12174145567 -0.000000000090 -1129.12174145571 -0.000000000045 -1129.12174146 11 1.123765401102e+03 -6.812453462305e+03 2.471600885274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.825348 -18.800081 -18.780753 -18.759719 -18.724767 -14.031313 -10.002496 -9.973928 -9.968330 -9.966686 -9.964525 -9.962282 -9.945112 -9.941775 -9.941108 -9.929336 -9.926603 -9.925310 -9.916384 -9.915976 -9.915187 -9.902911 -9.888039 -9.886982 -1.012910 -0.977747 -0.950966 -0.940815 -0.929637 -0.846938 -0.786458 -0.744705 -0.713881 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1.269637 1.287141 1.295772 1.304866 1.314128 1.334881 1.414627 1.449795 1.500456 1.699738 1.702026 1.754781 1.785784 1.836846 22.272335 22.463172 22.466845 22.493125 22.508890 22.546314 22.561471 22.570970 22.595821 22.614100 22.619208 22.629599 22.640710 22.650079 22.653599 22.722509 22.755814 22.814508 31.509883 41.519982 41.534122 41.566415 41.571977 41.575343 29.115676 29.116060 29.116883 29.118326 29.117826 22.046525 15.956645 15.956144 15.954669 15.959557 15.951967 15.953897 15.959707 15.958695 15.958671 15.957004 15.957019 15.954135 15.951528 15.954757 15.954643 15.956306 15.956590 15.955629 2.458031 2.487065 2.579103 2.325863 2.485161 2.162929 1.639931 1.706184 1.578708 1.512646 1.599111 1.732872 1.744094 1.719037 1.590903 1.576062 1.546904 1.643879 1.564861 1.680884 1.570190 1.539602 1.637253 1.404788 1.632729 1.457557 1.667927 1.043592 1.341070 1.259924 1.571607 1.172038 1.189737 1.292532 1.505992 1.363282 1.433000 1.333425 1.257206 1.452783 1.199061 1.287045 1.346701 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2.546751 2.034587 1.884891 2.269960 1.858392 2.552856 2.544421 1.655303 2.046787 2.030895 2.530072 3.148311 1.957773 2.096779 2.005157 2.064802 2.540651 2.419350 3.089577 2.309826 2.525281 2.501805 2.510889 2.470407 2.693001 2.541168 2.745327 2.711389 2.659453 2.818296 2.918864 2.846457 2.779768 2.691871 2.938599 3.011936 2.994556 2.948728 2.773510 2.854797 2.802307 2.934580 2.817643 2.886966 2.826579 2.708190 2.877876 2.730765 2.725007 2.604933 2.534114 2.635294 2.623853 2.619922 2.641818 2.692513 2.785355 2.808093 2.738492 2.830405 2.786568 2.840009 2.833163 2.853496 2.854316 3.019773 3.030169 2.888918 2.862164 2.860634 2.729934 2.790862 2.804918 2.695740 2.792603 3.250749 3.047773 3.836433 2.889237 5.202183 5.177157 5.419103 5.401831 5.503421 57.409378 57.406182 57.412468 57.404497 57.405951 57.411358 57.409423 57.411138 57.381974 57.390763 57.387700 57.381971 57.389573 57.390360 57.394872 57.400764 57.392493 57.388201 80.072526 105.847420 105.842608 105.841978 105.841014 105.843230 1.123765401102D+03 PT10215.200S 2017-11-29T03:56:26.000+01:00 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 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 H -0.231120 -0.289205 -0.244907 -0.261612 -0.288009 -0.153278 -0.377407 -0.385676 0.031578 -0.306773 -0.308726 0.146443 0.233706 0.182659 0.117593 0.033876 -0.466558 -0.826364 0.282422 -0.343870 -0.205076 -0.241946 -0.703304 -0.699249 0.226165 0.258481 0.275489 0.217957 0.207780 0.219574 0.216177 0.212225 0.246400 0.234327 0.294237 0.228881 0.246583 0.239325 0.205744 0.213365 0.215394 0.206954 0.228958 0.230765 0.216793 0.230246 0.232981 0.00000 -14.03131 -10.00250 -9.97393 -9.96833 -9.96669 -9.96452 -9.96228 -9.94511 -9.94177 -9.94111 -9.92934 -9.92660 -9.92531 -9.91638 -9.91598 -9.91519 -9.90291 -9.88804 -9.88698 -1.01291 -0.97775 -0.95097 -0.94081 -0.92964 -0.84694 -0.78646 -0.74471 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0.30054 0.30742 0.31344 0.32309 0.32512 0.32988 0.33469 0.34055 0.34259 0.34912 0.35594 0.35848 0.36626 0.36848 0.37713 0.38113 0.38446 0.39043 0.39746 0.40049 0.41077 0.41574 0.42451 0.43084 0.43674 0.44557 0.45300 0.45547 0.46536 0.47146 0.47710 0.48770 0.49137 0.50796 0.51479 0.52861 0.53170 0.55358 0.55974 0.58555 0.60281 0.61296 0.61737 0.63462 0.65684 0.67547 0.68725 0.70518 0.73109 0.74893 0.76279 0.78064 0.78377 0.81011 0.81604 0.83478 0.84186 0.85608 0.86617 0.87231 0.87944 0.89253 0.89783 0.90572 0.91018 0.92067 0.93424 0.95122 0.95584 0.96638 0.97716 0.97788 0.99014 0.99437 1.02800 1.04020 1.04645 1.05293 1.06075 1.06241 1.06837 1.07496 1.07958 1.08437 1.09078 1.09977 1.10482 1.11437 1.12192 1.13180 1.13768 1.15115 1.16802 1.18195 1.18897 1.20246 1.21382 1.24600 1.25568 1.26964 1.28714 1.29577 1.30487 1.31413 1.33488 1.41463 1.44979 1.50046 1.69974 1.70203 1.75478 1.78578 1.83685 22.27234 22.46317 22.46685 22.49313 22.50889 22.54631 22.56147 22.57097 22.59582 22.61410 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13243 0.85935 0.95028 0.90026 0.99263 1.14714 1.26040 0.21755 0.36446 0.42182 1.13239 0.85924 0.95258 0.91336 1.00665 1.15517 1.25437 0.21545 0.33596 0.46554 1.13233 0.85939 0.94255 0.91321 1.29914 0.96146 1.16591 0.43747 0.17521 0.38653 1.13252 0.85921 0.96876 0.87673 1.23286 1.07337 1.06902 0.39931 0.30655 0.38810 1.13233 0.85935 0.94263 0.91344 0.95970 1.15883 1.31080 0.15345 0.37330 0.47322 1.15921 0.83108 0.82035 0.69698 0.95217 1.00769 1.11088 0.09417 0.16178 0.32382 1.17428 0.81421 0.73362 0.61855 0.76025 0.93540 0.95430 0.06771 0.09913 0.20593 1.17428 0.81421 0.73360 0.63827 0.96857 0.80135 0.88154 0.18100 0.04356 0.13520 1.17442 0.81374 0.76216 0.44569 0.88288 0.76837 0.88524 -0.02474 0.00996 0.24354 1.17441 0.81418 0.74599 0.60348 0.93263 0.77631 0.87642 0.17548 0.05218 0.14793 1.17442 0.81417 0.74697 0.59545 0.70990 0.91979 0.95538 0.05512 0.13219 0.19673 1.17447 0.81394 0.78350 0.25204 0.89604 0.83031 0.78091 0.10398 0.06870 0.14162 1.17436 0.81385 0.75040 0.40973 0.89143 0.92136 0.77668 -0.08478 -0.08722 0.21634 1.17427 0.81386 0.74871 0.45406 0.92731 0.89275 0.82403 -0.07499 -0.17758 0.23289 1.17433 0.81373 0.76438 0.35154 0.77177 0.94245 0.85381 0.00532 -0.01014 0.21072 1.17429 0.81392 0.75482 0.34616 0.92897 0.78177 0.86567 0.06948 -0.01149 0.21259 1.17433 0.81402 0.74372 0.58618 0.90464 0.94188 0.77612 0.08914 0.17493 0.24505 1.17416 0.81431 0.72153 0.72714 0.96613 0.85646 0.92184 0.26225 0.16460 0.19776 1.17441 0.81393 0.76848 0.33559 0.81614 0.88394 0.83957 -0.07858 -0.02954 0.21579 1.17430 0.81410 0.74402 0.54266 0.94163 0.88909 0.80869 0.12817 0.01074 0.28766 1.17445 0.81419 0.74908 0.61418 0.94151 0.80454 0.82370 0.15032 0.03881 0.11821 1.17442 0.81420 0.74803 0.60877 0.70398 0.90868 0.96580 0.02677 0.11485 0.17649 1.17423 0.81435 0.72705 0.68013 0.92101 0.87103 0.92543 0.21178 0.13179 0.21832 1.17422 0.81433 0.72491 0.69308 0.89746 0.88546 0.93686 0.17017 0.15674 0.23356 0.51131 0.26353 0.50346 0.23005 0.50697 0.21412 0.51131 0.26831 0.51216 0.28875 0.51519 0.26449 0.51516 0.26565 0.51178 0.28449 0.51469 0.24115 0.50764 0.26958 0.50266 0.20210 0.50638 0.26259 0.51637 0.23989 0.51247 0.24525 0.51544 0.28506 0.51426 0.27198 0.51487 0.27659 0.50752 0.28615 0.50888 0.26327 0.50835 0.26082 0.50727 0.28114 0.50868 0.26373 0.50807 0.25626 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 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 H -0.246321 -0.290704 -0.273203 -0.306423 -0.277049 -0.158151 -0.363387 -0.371576 0.038738 -0.299005 -0.300120 0.154487 0.217852 0.184692 0.122082 0.063814 -0.450022 -0.806179 0.260255 -0.341058 -0.229000 -0.241992 -0.675129 -0.686775 0.225161 0.266494 0.278911 0.220380 0.199094 0.220318 0.219197 0.203730 0.244162 0.222785 0.295239 0.231028 0.243737 0.242278 0.199496 0.213758 0.208549 0.206331 0.227849 0.230828 0.211588 0.227593 0.235665 0.00000 2.24833674e+00 1.84911978e-01 -1.99058029e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7147 0.4700 -0.5060 5.7563 -122.8054 -141.2684 -141.5671 -2.5907 -5.3298 -5.5410 12.4082 -6.0548 -6.3535 -2.5907 -5.3298 -5.5410 200.5815 -55.0998 75.7592 87.0373 -32.1808 4.7355 3.7756 -5.0171 13.3373 12.0442 -8906.3950 -3407.8471 -412.7826 -0.0716 358.3696 -89.9581 -49.7077 338.6183 -29.9632 -2538.5770 -1749.8574 -647.3752 -104.1164 86.1750 -41.7162 0 -1129.1217415 6.566E-9 1.864E-5 9.2252062,-4.5015608,-4.7236455,-1.9261334,-3.9625494,-4.1196337 C01 [X(C18H23N1O5)] 2.2483367 0.184912 -0.199058 @ 0.000021298 -0.000010603 0.000003241 -0.000055502 -0.000030872 -0.000012093 -0.000062458 -0.000010238 -0.000011256 0.000031830 0.000019915 0.000010955 0.000051324 -0.000005755 0.000028042 0.000017082 -0.000064340 -0.000028277 -0.000007749 0.000010283 0.000010718 -0.000010566 -0.000010020 0.000003629 0.000051814 0.000020193 0.000003344 0.000002850 -0.000008433 -0.000018052 -0.000017727 0.000004036 -0.000016388 -0.000032317 0.000042007 0.000004648 -0.000048935 -0.000008908 -0.000007675 0.000005290 -0.000006997 0.000006334 0.000043535 -0.000026013 0.000017900 0.000059749 0.000046376 -0.000001281 0.000009214 0.000021174 -0.000005373 0.000025633 0.000009783 -0.000008878 -0.000049942 -0.000045089 -0.000028760 -0.000006144 -0.000000487 0.000008742 0.000029647 0.000016117 0.000007764 -0.000009143 0.000002328 0.000003677 0.000007494 -0.000018485 0.000004525 -0.000011665 -0.000004916 -0.000006699 0.000005858 0.000002213 -0.000000596 -0.000004199 -0.000002810 -0.000016236 0.000008988 0.000003698 -0.000000441 -0.000003193 0.000004180 0.000002077 0.000002311 0.000007864 0.000006282 0.000003093 0.000010240 0.000001962 -0.000005071 0.000001255 0.000002308 -0.000009356 0.000004901 0.000004148 -0.000000879 0.000005570 -0.000003446 -0.000001838 0.000007318 -0.000010742 -0.000006252 0.000002786 -0.000006545 -0.000004382 0.000002074 -0.000000880 -0.000013784 -0.000001479 -0.000000328 -0.000009358 -0.000001461 0.000002726 -0.000010881 -0.000000682 0.000003145 0.000003962 0.000000816 0.000001733 -0.000002489 0.000006858 0.000003547 -0.000005239 -0.000004397 0.000010965 0.000007774 0.000007166 0.000006858 -0.000003184 0.000002592 0.000001222 -0.000004545 0.000003599 0.000010116 0.000008652 -0.000000967 0.000012384 -0.000000601 -0.000002389 0.000000953 310.1962999999998 AuxInfo=1/0/N:24,23,18,22,21,17,20,7,8,10,11,13,14,19,9,15,16,12,6,4,1,5,3,2/E:(8,9)(10,11)/CRV:6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:47OOOO1ONCCC3CCC3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2;s1s7;s1s8;s4s6s9;s9;s13;s2s14;s3s15;s14;s13;s5s16;s17s19;s3;s5;s21;s22;s7;s7;s8;s8;s10;s10;s11;s11;s17;s18;s18;s18;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000218485 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H23NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1962999999998 0 1 AuxInfo=1/0/N:24,23,18,22,21,17,20,7,8,10,11,13,14,19,9,15,16,12,6,4,1,5,3,2/E:(8,9)(10,11)/CRV:6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:47OOOO1ONCCC3CCC3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2;s1s7;s1s8;s4s6s9;s9;s13;s2s14;s3s15;s14;s13;s5s16;s17s19;s3;s5;s21;s22;s7;s7;s8;s8;s10;s10;s11;s11;s17;s18;s18;s18;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25732.inp" -scrdir="/scratch/" chk=000218485-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 000218485 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 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 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 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| 0.000105 0.000035 0.104562 0.025226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.584137e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2087.9653721672 286 668 286 89 89 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 0 310.1962999999998 AuxInfo=1/0/N:24,23,18,22,21,17,20,7,8,10,11,13,14,19,9,15,16,12,6,4,1,5,3,2/E:(8,9)(10,11)/CRV:6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:47OOOO1ONCCC3CCC3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2;s1s7;s1s8;s4s6s9;s9;s13;s2s14;s3s15;s14;s13;s5s16;s17s19;s3;s5;s21;s22;s7;s7;s8;s8;s10;s10;s11;s11;s17;s18;s18;s18;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.983522 0.000000 6.541673 2.892617 0.000000 4.963455 3.650935 6.533962 0.000000 9.298259 4.885920 2.848222 8.265314 0.000000 2.886908 2.944873 5.474215 2.327782 7.795763 0.000000 2.491179 4.396940 6.855285 2.763559 9.251051 1.481889 0.000000 2.490608 2.882777 4.771917 3.730920 7.319780 1.482694 2.465714 0.000000 5.150717 1.441914 4.286414 2.378976 5.926327 2.499940 3.845163 3.091699 0.000000 1.474210 4.993034 7.040188 4.008487 9.645712 2.466546 1.540324 2.884973 4.796821 0.000000 1.473763 3.763134 5.085144 4.717784 7.856701 2.470778 2.888502 1.541724 4.233515 2.416545 0.000000 4.223540 2.527988 5.387672 1.282844 7.325052 1.392991 2.469171 2.593491 1.483279 3.598087 3.686701 0.000000 6.536757 2.331904 4.702502 3.004693 5.652626 3.810989 5.063731 4.425478 1.392403 6.115262 5.612955 2.602476 0.000000 7.192282 2.315954 3.752385 4.368100 4.238034 4.735366 6.123445 4.983771 2.283115 6.996093 6.048776 3.744013 1.457201 0.000000 6.351487 1.402137 2.415407 4.619162 3.662303 4.301054 5.757906 4.202929 2.266943 6.388478 5.066986 3.672232 2.314144 1.422266 0.000000 7.044077 2.493465 1.398758 5.980873 2.397561 5.404060 6.856496 5.014914 3.634913 7.295966 5.643380 4.971113 3.675677 2.504613 1.406239 0.000000 8.579928 3.636300 4.296697 5.633751 3.779589 6.146778 7.528919 6.346135 3.685124 8.406159 7.391671 5.124541 2.647179 1.414963 2.440895 2.902045 0.000000 7.472967 3.797745 6.178415 3.077803 6.833502 4.613378 5.606659 5.493752 2.605775 6.833972 6.747169 3.269605 1.503323 2.629550 3.769026 5.073024 3.321545 0.000000 8.457923 3.734322 2.513310 6.941076 1.406004 6.665414 8.128643 6.364281 4.623112 8.655986 7.065184 6.062709 4.256369 2.833203 2.398753 1.429335 2.476258 5.429999 0.000000 9.120010 4.162119 3.799200 6.784860 2.497432 6.965059 8.405673 6.916789 4.632723 9.127001 7.810403 6.114507 3.852739 2.426752 2.770846 2.486575 1.408208 4.707780 1.428210 0.000000 7.243834 4.068675 1.494259 7.583557 2.974817 6.532801 7.820010 5.848909 5.452057 7.775150 5.838335 6.486805 5.856975 4.857891 3.601524 2.476425 5.229746 7.307952 3.153283 4.513937 0.000000 10.741807 6.186518 4.322191 9.383727 1.477864 9.110027 10.576933 8.695703 7.081844 11.047909 9.305055 8.530936 6.588263 5.131967 4.869515 3.754514 4.300387 7.580223 2.472749 2.893724 4.349837 0.000000 6.830938 4.777339 2.414249 8.171039 4.315620 6.741876 7.885401 5.828470 6.206575 7.596030 5.484750 7.001395 6.868004 6.048801 4.678668 3.725126 6.594061 8.360811 4.573065 5.955350 1.525577 5.643061 0.000000 11.519172 7.286365 4.980584 10.663859 2.411889 10.173605 11.626902 9.602709 8.325781 11.966819 10.057274 9.732047 7.968891 6.523536 6.067137 4.795280 5.795120 9.038256 3.735312 4.391939 4.680958 1.526255 5.715659 0.000000 2.773775 5.023036 7.418952 3.384078 9.808667 2.123512 1.108837 2.748464 4.451153 2.179547 3.309773 3.126464 5.606553 6.683463 6.352050 7.440084 8.067882 6.062148 8.696270 8.958001 8.481044 11.116299 8.489045 12.155643 0.000000 3.452725 4.791515 7.441207 2.253992 9.669451 2.105223 1.102352 3.401949 3.973457 2.200792 3.874604 2.499182 5.018041 6.227840 6.074452 7.278949 7.595537 5.306423 8.469017 8.592956 8.384851 10.940563 8.585492 12.074039 1.795740 0.000000 3.434287 2.082943 3.753641 4.019526 6.252360 2.136522 3.419750 1.097490 2.675340 3.872863 2.176074 2.752912 3.905142 4.191102 3.273691 3.982997 5.490433 5.152759 5.325061 5.942160 4.934305 7.622657 5.044569 8.522738 3.752998 4.227876 0.000000 2.751912 3.724668 5.486173 4.230606 7.957266 2.111117 2.721963 1.109709 3.798632 3.281410 2.172307 3.224259 5.022658 5.628387 4.941711 5.733138 6.947471 5.958661 7.025065 7.538950 6.646737 9.291525 6.555989 10.178523 2.535225 3.717054 1.800009 0.000000 2.126157 4.824863 6.800626 3.982879 9.350482 2.759098 2.181628 3.304135 4.692311 1.111537 2.699073 3.617644 5.972718 6.788572 6.166857 7.038005 8.167545 6.729289 8.376156 8.854231 7.382354 10.748701 7.258227 11.664244 3.097410 2.508148 4.103749 3.978468 0.000000 2.062212 6.080657 8.126657 4.716948 10.747222 3.429247 2.190801 3.865301 5.801879 1.102481 3.340161 4.509385 7.081701 8.035200 7.476320 8.397883 9.446247 7.679103 9.755972 10.205541 8.834460 12.150194 8.586738 13.063842 2.490571 2.598360 4.902036 4.063856 1.808364 0.000000 2.061653 4.316226 5.068868 5.723472 7.886714 3.431386 3.865693 2.190528 4.997916 3.339995 1.102335 4.627015 6.331741 6.595689 5.487435 5.841116 7.869018 7.544434 7.252413 8.134663 5.761039 9.340152 5.172344 9.953759 4.090264 4.903259 2.556971 2.486843 3.685282 4.113655 0.000000 2.128018 3.481555 4.654178 4.723309 7.413143 2.765969 3.312349 2.181526 4.093845 2.703492 1.111123 3.711783 5.439090 5.769188 4.726468 5.230687 7.078280 6.639849 6.650254 7.434981 5.210516 8.873688 4.902083 9.613904 4.005860 4.106419 2.490434 3.092258 2.508490 3.687721 1.808959 0.000000 9.339820 4.506796 5.390734 5.895542 4.669471 6.749416 8.056798 7.106150 4.265302 9.045452 8.231389 5.600279 3.001288 2.191187 3.444813 3.996174 1.094207 3.155462 3.465398 2.176128 6.300627 4.940923 7.681530 6.465658 8.565158 8.003549 6.326011 7.655939 8.817626 10.044962 8.770569 7.948778 0.000000 8.179022 4.396882 6.548793 3.935553 6.926651 5.308417 6.325294 6.048289 3.329623 7.630980 7.410978 4.057835 2.159465 2.939303 4.183727 5.381424 3.317072 1.106737 5.558625 4.690962 7.760803 7.532193 8.849937 9.008132 6.633359 6.089575 5.638538 6.366877 7.630342 8.466396 8.123321 7.403785 2.948414 0.000000 7.058455 4.145186 6.798066 2.328671 7.758005 4.199791 4.959360 5.285056 2.754565 6.273980 6.532814 2.875368 2.153360 3.520201 4.451115 5.827259 4.378864 1.099380 6.353341 5.742453 7.944088 8.588433 8.869687 10.020419 5.365428 4.523571 5.165203 5.679239 6.236697 7.018797 7.406776 6.508761 4.254653 1.803707 0.000000 8.168971 4.379417 6.576037 3.661735 6.969088 5.376697 6.316530 6.317374 3.307304 7.446222 7.450787 3.991776 2.155787 2.962635 4.188321 5.394717 3.363216 1.106916 5.591044 4.733535 7.549503 7.610127 8.701344 9.095035 6.882143 5.909135 5.962300 6.887121 7.198929 8.280953 8.285829 7.205931 3.009342 1.782045 1.784319 0.000000 10.212536 5.254862 4.689919 7.751548 2.751657 8.038374 9.472465 7.998739 5.671654 10.213613 8.896568 7.148213 4.781998 3.416087 3.864249 3.469559 2.160853 5.442267 2.184020 1.093450 5.238272 2.546744 6.703820 4.062657 10.013466 9.628674 7.016628 8.594274 9.928296 11.289530 9.197101 8.513319 2.489684 5.301279 6.519097 5.352310 0.000000 8.306936 4.858718 2.126421 8.419172 2.316293 7.484859 8.818657 6.802418 6.194797 8.842592 6.882368 7.347641 6.406904 5.233872 4.130097 2.803805 5.320118 7.803144 2.970398 4.348082 1.103553 3.523304 2.196297 3.646988 9.451671 9.365005 5.830302 7.544268 8.462677 9.909738 6.764315 6.296153 6.350351 8.152048 8.542225 7.992279 4.875112 0.000000 7.230856 4.014347 2.124241 7.280386 3.382061 6.442856 7.676943 5.973997 5.289533 7.590845 5.906065 6.288717 5.664564 4.738869 3.589236 2.696638 5.134029 7.061318 3.351792 4.537434 1.108540 4.683265 2.191354 5.147788 8.452245 8.128927 5.147052 6.891725 7.056597 8.641228 5.999777 5.119820 6.156760 7.631980 7.679361 7.170102 5.270808 1.802949 0.000000 10.983178 6.340594 4.754676 9.397712 2.119737 9.195539 10.675784 8.793447 7.111475 11.276835 9.555637 8.574298 6.507104 5.079377 5.000701 4.049452 4.133051 7.387629 2.734651 2.816073 5.074758 1.108966 6.334500 2.188266 11.129986 11.033504 7.714249 9.286966 11.066327 12.372586 9.592740 9.234330 4.648315 7.181197 8.414315 7.484013 2.317398 4.340536 5.487555 0.000000 11.132738 6.447470 4.854466 9.431230 2.123138 9.386109 10.831083 9.126295 7.228276 11.314229 9.733240 8.686685 6.614436 5.174847 5.095656 4.123396 4.201597 7.491864 2.778814 2.849804 4.777723 1.109234 6.174325 2.187771 11.442736 11.095749 8.088576 9.798275 10.930692 12.413173 9.871363 9.217917 4.706546 7.490937 8.529817 7.360433 2.292580 4.011756 4.863137 1.803257 0.000000 7.569702 5.742027 3.391855 9.049948 4.849244 7.662811 8.741714 6.793212 7.148395 8.329705 6.304652 7.921253 7.781961 6.930831 5.603820 4.601549 7.390900 9.256796 5.288513 6.664191 2.169559 6.043571 1.105639 5.912445 9.392967 9.415024 6.068602 7.550908 7.906321 9.281925 5.979585 5.635893 8.460524 9.782914 9.778596 9.515516 7.324094 2.546140 2.548895 6.854049 6.497962 0.000000 5.805857 4.382795 2.664437 7.529682 5.060416 5.960714 6.999116 5.039149 5.764686 6.593747 4.514169 6.361679 6.612120 6.010406 4.606745 3.952780 6.769562 8.100860 5.047243 6.347471 2.177884 6.466578 1.103671 6.694657 7.619781 7.726020 4.391734 5.806068 6.252952 7.556296 4.220056 3.890464 7.849123 8.674871 8.485443 8.486565 7.207191 3.110370 2.531071 7.102736 6.949609 1.794114 0.000000 7.080424 5.153160 2.657345 8.619972 4.425079 7.055543 8.216041 5.978190 6.591150 7.983128 5.711637 7.393879 7.247157 6.399859 5.029968 4.020755 6.907576 8.744459 4.802210 6.212906 2.173501 5.691344 1.103636 5.635534 8.695431 8.999086 5.156617 6.547329 7.786321 8.959390 5.228777 5.324571 7.998061 9.126016 9.261269 9.182621 6.925068 2.541052 3.105453 6.265827 6.391009 1.791842 1.790181 0.000000 12.589919 8.255179 6.057456 11.538979 3.383779 11.158866 12.621789 10.626267 9.220411 13.009987 11.129188 10.654842 8.752906 7.297251 6.984782 5.776457 6.416548 9.719223 4.603486 5.018632 5.773207 2.168113 6.804641 1.105170 13.140870 13.037169 9.541361 11.181587 12.705874 14.109505 11.036055 10.693074 6.950850 9.614172 10.739820 9.721077 4.472316 4.734018 6.190195 2.528931 2.535338 6.953942 7.793520 6.708797 0.000000 11.446858 7.399008 4.951524 10.815525 2.674417 10.270889 11.688661 9.699487 8.512022 11.901858 10.000937 9.874910 8.253034 6.830975 6.253524 4.930489 6.210176 9.385706 4.025897 4.830045 4.328912 2.178918 5.297556 1.103568 12.287730 12.135256 8.649848 10.356543 11.519205 12.990826 9.894821 9.460469 6.940135 9.477522 10.338039 9.388263 4.606518 3.247191 4.687523 3.107139 2.531126 5.310235 6.312896 5.345381 1.790891 0.000000 11.285351 7.292612 4.836916 10.774524 2.659224 10.083544 11.530974 9.373225 8.401404 11.850421 9.812134 9.763797 8.158007 6.750014 6.164272 4.855111 6.158156 9.295431 3.985037 4.804562 4.634353 2.175793 5.462820 1.103157 11.984214 12.064687 8.287427 9.861893 11.631083 12.936109 9.600905 9.459073 6.897249 9.229873 10.234896 9.478037 4.617092 3.624675 5.312144 2.535395 3.104475 5.719039 6.460895 5.176110 1.792166 1.790534 0.000000 C18H23NO5 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 0 310.1962999999998 AuxInfo=1/0/N:24,23,18,22,21,17,20,7,8,10,11,13,14,19,9,15,16,12,6,4,1,5,3,2/E:(8,9)(10,11)/CRV:6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:47OOOO1ONCCC3CCC3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2;s1s7;s1s8;s4s6s9;s9;s13;s2s14;s3s15;s14;s13;s5s16;s17s19;s3;s5;s21;s22;s7;s7;s8;s8;s10;s10;s11;s11;s17;s18;s18;s18;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3833513 0.1282987 0.0985870 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 92379 LenC2= 15081 LenP2D= 46058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.13D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1128.71294321916 -1128.55036526934 0.162577949822 -1128.90726947989 -0.356904210551 -1129.04604386527 -0.138774385387 -1129.11143274640 -0.065388881127 -1129.12031966630 -0.008886919899 -1129.12124948421 -0.000929817912 -1129.12169174715 -0.000442262940 -1129.12172326527 -0.000031518117 -1129.12175569978 -0.000032434516 -1129.12175427736 0.000001422427 -1129.12175629041 -0.000002013049 -1129.12175630005 -0.000000009644 -1129.12175639771 -0.000000097660 -1129.12175640558 -0.000000007868 -1129.12175640613 -0.000000000548 -1129.12175640607 0.000000000056 -1129.12175640612 -0.000000000050 -1129.12175641 18 1.123765379483e+03 -6.812453287636e+03 2.471600779580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036056. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 7.39D+02 1.91D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.54D+02 2.84D+00. 141 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.04D+00 6.65D-02. 141 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 4.15D-04 1.24D-03. 89 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 5.75D-08 1.87D-05. 11 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 4.13D-12 2.01D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.72D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 666 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.337 -2.718 253.826 -2.904 -5.928 132.842 568.813 -16.479 481.209 -7.284 -31.355 225.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5297.800S 2017-11-29T04:18:46.000+01:00 -18.82535 -18.80009 -18.78075 -18.75972 -18.72476 -14.03133 -10.00251 -9.97392 -9.96833 -9.96669 -9.96453 -9.96228 -9.94511 -9.94177 -9.94110 -9.92933 -9.92660 -9.92531 -9.91638 -9.91598 -9.91518 -9.90291 -9.88804 -9.88698 -1.01291 -0.97775 -0.95097 -0.94082 -0.92964 -0.84694 -0.78646 -0.74471 -0.71388 -0.70481 -0.70114 -0.68392 -0.66156 -0.65363 -0.63135 -0.59989 -0.58982 -0.58310 -0.56186 -0.54788 -0.53944 -0.51254 -0.49617 -0.48411 -0.46583 -0.46350 -0.44149 -0.43975 -0.42879 -0.42460 -0.42198 -0.42018 -0.41455 -0.40561 -0.39815 -0.39565 -0.37787 -0.37438 -0.36662 -0.36188 -0.35948 -0.35348 -0.35120 -0.34855 -0.34697 -0.34625 -0.33759 -0.33323 -0.32835 -0.32339 -0.31839 -0.31600 -0.31323 -0.30359 -0.29807 -0.28559 -0.27903 -0.26127 -0.24351 -0.22731 -0.21778 -0.21009 -0.19982 -0.19017 -0.18008 -0.07376 -0.03203 -0.01119 0.02061 0.04113 0.05255 0.06500 0.07422 0.08096 0.08200 0.09150 0.09757 0.10269 0.10669 0.10784 0.11127 0.11833 0.12005 0.12385 0.12654 0.13714 0.14765 0.14882 0.15065 0.15244 0.15387 0.15611 0.16282 0.16805 0.17087 0.17390 0.17479 0.17698 0.17855 0.18012 0.18778 0.19132 0.19397 0.19684 0.19744 0.19985 0.20717 0.22183 0.22498 0.22945 0.23850 0.24220 0.24531 0.25111 0.25803 0.26072 0.26575 0.26673 0.27322 0.27706 0.28150 0.28346 0.28977 0.29333 0.29506 0.30050 0.30741 0.31343 0.32307 0.32511 0.32987 0.33466 0.34054 0.34256 0.34914 0.35592 0.35847 0.36627 0.36847 0.37714 0.38114 0.38446 0.39043 0.39745 0.40048 0.41077 0.41575 0.42454 0.43085 0.43672 0.44558 0.45300 0.45549 0.46533 0.47145 0.47711 0.48769 0.49136 0.50797 0.51480 0.52861 0.53175 0.55358 0.55973 0.58554 0.60281 0.61300 0.61739 0.63460 0.65686 0.67547 0.68723 0.70518 0.73110 0.74890 0.76279 0.78064 0.78376 0.81012 0.81604 0.83478 0.84186 0.85607 0.86617 0.87232 0.87944 0.89253 0.89781 0.90572 0.91018 0.92067 0.93424 0.95122 0.95585 0.96637 0.97717 0.97789 0.99014 0.99439 1.02797 1.04020 1.04644 1.05289 1.06075 1.06241 1.06835 1.07496 1.07958 1.08438 1.09078 1.09978 1.10478 1.11437 1.12192 1.13179 1.13769 1.15116 1.16800 1.18192 1.18897 1.20244 1.21382 1.24599 1.25565 1.26964 1.28713 1.29577 1.30485 1.31414 1.33479 1.41462 1.44978 1.50044 1.69973 1.70200 1.75480 1.78579 1.83685 22.27234 22.46318 22.46685 22.49312 22.50889 22.54632 22.56147 22.57097 22.59583 22.61410 22.61920 22.62960 22.64071 22.65008 22.65360 22.72251 22.75582 22.81451 31.50987 41.51998 41.53412 41.56642 41.57197 41.57534 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 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 H -0.246342 -0.290662 -0.273174 -0.306365 -0.277096 -0.158008 -0.363358 -0.371717 0.038565 -0.298982 -0.300019 0.154457 0.217701 0.184845 0.122057 0.063800 -0.450139 -0.806183 0.260543 -0.341183 -0.229048 -0.242102 -0.675109 -0.686806 0.225158 0.266487 0.278967 0.220383 0.199082 0.220332 0.219192 0.203711 0.244169 0.222799 0.295240 0.231044 0.243741 0.242279 0.199505 0.213785 0.208575 0.206333 0.227837 0.230822 0.211597 0.227613 0.235674 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 O O O O O N C C C C C C C C C C C C C C C C C C -0.246342 -0.290662 -0.273174 -0.306365 -0.277096 -0.158008 0.128287 0.127633 0.038565 0.120432 0.122883 0.154457 0.217701 0.184845 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