Gaussian 09 GINC-KIMIK2022 CBGUSER 000028847 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.16479999999984 0 1 AuxInfo=1/0/N:18,19,20,9,7,12,8,11,13,15,16,10,6,17,14,5,3,4,2,1/E:(1,2)/CRV:6.3,12.3,14.3,18.1/rA:45OOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s5;s10s11;s1s10;s2;s14;s3s14;s1s4s14;s15;s15;s16;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8342.inp" -scrdir="/scratch/" chk=000028847.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028847 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 16 16 16 16 14 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 1 1 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 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 1.0078250 1.0078250 0 0 0 0 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 18 18 18 19 19 19 20 20 20 13 17 14 44 16 45 17 6 8 11 7 10 21 9 22 23 9 24 25 26 27 12 13 12 28 29 30 31 32 15 16 17 18 19 33 20 34 35 36 37 38 39 40 41 42 43 1.4311 1.3642 1.4371 0.9727 1.4329 0.9725 1.2256 1.4945 1.4703 1.4792 1.5284 1.497 1.0962 1.5175 1.0968 1.0948 1.5155 1.094 1.098 1.0969 1.0938 1.336 1.4851 1.4924 1.0955 1.0955 1.0801 1.0952 1.0968 1.5583 1.5501 1.5337 1.5313 1.5379 1.0973 1.527 1.0957 1.0955 1.0939 1.0946 1.0944 1.0959 1.0947 1.0959 1.0931 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 16 6 6 8 5 5 5 7 7 10 6 6 6 9 9 22 5 5 5 9 9 24 7 7 7 8 8 26 6 6 12 5 5 5 12 12 28 10 10 11 1 1 1 10 10 31 2 2 2 15 15 16 14 14 14 18 18 19 3 3 3 14 14 20 1 1 4 15 15 15 35 35 36 15 15 15 38 38 39 16 16 16 41 41 42 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 44 45 8 11 11 7 10 21 10 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 12 13 13 12 28 29 28 29 29 11 30 30 10 31 32 31 32 32 15 16 17 16 17 17 18 19 33 19 33 33 14 20 34 20 34 34 4 14 14 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 115.723 107.8544 107.5755 106.7281 106.2405 112.2659 106.1437 105.9951 108.2314 115.7516 110.2232 110.0964 103.9211 111.8566 112.0928 109.5435 111.3906 108.0248 103.1537 111.3876 112.3664 112.0104 109.2252 108.647 102.2932 110.4171 112.2574 110.7914 112.6056 108.4124 110.04 122.6066 127.3118 106.2201 113.0055 109.1529 111.1754 109.4685 107.7782 110.7918 125.141 124.0443 110.2522 107.0861 111.279 109.791 112.219 105.994 106.3046 107.8346 104.7724 114.6212 111.7458 110.8911 114.8545 112.6013 107.8293 109.2067 107.2539 104.4213 108.4474 107.4796 107.141 114.0832 110.8788 108.5342 125.1444 110.752 124.1029 110.5857 111.2192 111.6311 107.3472 107.5313 108.3495 111.8298 110.4264 111.5706 106.9796 108.345 107.48 110.2924 111.9501 111.3741 107.6801 106.3508 108.9699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 17 17 17 13 13 44 44 44 45 45 45 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 5 5 5 10 10 10 21 21 21 5 5 7 7 21 21 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 13 13 6 6 6 12 12 12 5 5 28 28 29 29 2 2 2 16 16 16 17 17 17 2 2 2 15 15 15 17 17 17 2 2 15 15 16 16 14 14 14 19 19 19 33 33 33 14 14 14 18 18 18 33 33 33 3 3 3 14 14 14 34 34 34 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 17 17 14 14 14 16 16 16 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 10 31 32 4 14 15 16 17 14 20 34 7 10 21 7 10 21 9 24 25 9 24 25 12 28 29 12 28 29 9 22 23 9 22 23 9 22 23 12 13 12 13 12 13 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 11 30 11 30 1 31 32 1 31 32 10 30 10 30 10 30 18 19 33 18 19 33 18 19 33 3 20 34 3 20 34 3 20 34 1 4 1 4 1 4 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 89.9957 -150.5996 -35.1917 0.0047 179.7154 174.005 50.6315 -67.5482 -175.6745 60.5433 -55.936 11.7827 -111.8247 130.0923 131.7589 8.1515 -109.9315 -33.7369 -154.0592 83.7681 -149.7523 89.9254 -32.2473 -8.1452 -130.3008 109.7906 108.1639 -13.9917 -133.9003 14.7585 -103.3252 135.1661 132.0249 13.9413 -107.5675 -102.2248 139.6916 18.1828 -5.1839 177.0071 -122.5333 59.6577 111.6519 -66.1572 -34.7932 83.1609 -155.7412 84.8754 -157.1705 -36.0726 -155.6735 -37.7194 83.3785 42.4822 -75.2053 163.1893 162.3771 44.6897 -76.9157 -77.2112 165.1014 43.496 0.0078 -178.3065 177.6872 -0.6272 57.737 -60.0119 -177.6128 -119.6748 122.5763 4.9754 5.231 -176.4325 128.5422 -53.1214 -112.4952 65.8412 174.816 48.974 -65.6882 -66.1671 167.9909 53.3287 61.0694 -64.7726 -179.4348 -57.5847 62.1459 -174.9565 -175.7394 -56.0087 66.8889 56.5887 176.3194 -60.783 155.594 -24.6916 -89.7123 90.002 39.5109 -140.7748 174.4154 55.2397 -65.9088 -58.0035 -177.1792 61.6723 54.6001 -64.5755 174.2759 -57.4838 -176.4884 64.0463 173.6769 54.6723 -64.793 59.2273 -59.7773 -179.2426 -53.4391 -173.3151 64.4025 -173.7132 66.4108 -55.8716 62.1218 -57.7541 179.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 12984 LenP2D= 41041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.79D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00261 0.00266 0.00338 0.00413 0.00544 0.00721 0.00858 0.01044 0.01193 0.01394 0.01619 0.01704 0.02052 0.02124 0.02891 0.03256 0.03508 0.03643 0.04110 0.04441 0.04633 0.04701 0.04931 0.05082 0.05226 0.05226 0.05353 0.05381 0.05467 0.05483 0.05562 0.05648 0.05694 0.05737 0.05823 0.06066 0.06354 0.06704 0.06746 0.07019 0.07135 0.07160 0.07200 0.07426 0.08071 0.08434 0.08535 0.08612 0.08730 0.09504 0.10322 0.10454 0.10892 0.11427 0.11753 0.14826 0.15642 0.15744 0.15855 0.15891 0.15919 0.15998 0.16006 0.16040 0.16100 0.16185 0.16354 0.17544 0.17866 0.18209 0.18939 0.19034 0.19872 0.20717 0.20748 0.23064 0.23498 0.24605 0.25676 0.26074 0.27707 0.28689 0.28873 0.29034 0.29078 0.29609 0.30057 0.30259 0.30536 0.31715 0.32183 0.32791 0.33530 0.33851 0.33979 0.34031 0.34069 0.34078 0.34131 0.34148 0.34166 0.34191 0.34208 0.34228 0.34274 0.34295 0.34321 0.34355 0.34374 0.34387 0.34427 0.34491 0.34506 0.34674 0.34961 0.35321 0.35953 0.36578 0.38113 0.41918 0.44901 0.48775 0.50540 0.53137 0.54803 0.89851 1.05173 2.06987 RFO step: Lambda=-2.70102942D-07. 1 2 0.00129660 0.00000091 0.00000286 0.00000279 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.87000 2.67938 2.76027 1.88623 2.78531 1.96851 2.35352 2.87110 2.84170 2.86252 2.93616 2.87599 2.09081 2.93603 2.09012 2.08554 2.96121 2.08613 2.08937 2.08923 2.08513 2.57027 2.83659 2.86629 2.10410 2.08939 2.06416 2.08056 2.08287 2.94977 2.97652 2.94013 2.92238 2.92441 2.09388 2.90156 2.09185 2.08934 2.08867 2.08559 2.08321 2.08959 2.09167 2.08646 2.08890 2.08530 1.99839 1.83563 1.99291 1.88007 1.85380 2.02952 1.82167 1.78543 1.91420 2.07344 1.90489 1.95129 1.78074 1.91786 1.97031 1.94127 1.96492 1.88795 1.85696 1.92239 1.91576 1.94652 1.94503 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0.00013 -0.00014 0.00020 -0.00007 0.00009 -0.00018 0.00025 0.00054 0.00050 0.00012 0.00041 0.00037 0.00014 0.00043 0.00039 -0.00068 -0.00051 -0.00106 -0.00049 -0.00031 -0.00087 -0.00071 -0.00054 -0.00110 0.00121 0.00133 0.00121 0.00133 0.00130 0.00142 0.00118 0.00122 0.00116 0.00095 0.00099 0.00093 0.00105 0.00110 0.00104 0.00056 0.00055 0.00065 0.00070 0.00069 0.00079 0.00052 0.00051 0.00061 0.00001 0.00008 0.00013 -0.00011 -0.00004 0.00001 0.00035 0.00042 0.00047 2.87010 2.67902 2.76038 1.88593 2.78490 1.96828 2.35355 2.87095 2.84174 2.86261 2.93600 2.87594 2.09088 2.93606 2.09014 2.08553 2.96119 2.08615 2.08933 2.08922 2.08512 2.57036 2.83641 2.86624 2.10416 2.08937 2.06417 2.08053 2.08286 2.94970 2.97667 2.93999 2.92233 2.92449 2.09385 2.90163 2.09199 2.08934 2.08868 2.08558 2.08318 2.08958 2.09170 2.08643 2.08891 2.08527 1.99814 1.83613 1.99315 1.88015 1.85382 2.02957 1.82170 1.78550 1.91419 2.07324 1.90514 1.95116 1.78105 1.91760 1.97049 1.94119 1.96488 1.88785 1.85698 1.92234 1.91573 1.94647 1.94527 1.87748 1.82760 1.91954 1.96317 1.92272 1.95464 1.87655 1.92089 2.11980 2.20488 1.79179 1.95560 1.92152 1.96759 1.94874 1.87890 1.93681 2.19075 2.14896 1.82288 1.79992 1.90864 2.01020 1.96670 1.94130 1.84449 1.86943 1.87957 2.01585 1.96298 1.88459 1.99753 1.93286 1.81446 1.93561 1.89793 1.87764 1.83883 1.89121 1.93476 1.96730 1.90373 1.92651 2.12904 1.95079 2.20236 1.90680 1.96342 1.94108 1.87792 1.88898 1.88317 1.93115 1.92269 1.94100 1.89802 1.89096 1.87859 1.90422 1.96088 1.91721 1.89166 1.89182 1.89670 1.27948 -2.89640 -0.82949 0.35896 -2.73751 2.99024 0.83195 -1.19133 -2.08465 2.08893 -0.02762 -0.49530 -2.66618 1.54383 1.69071 -0.48016 -2.55334 0.11875 -1.99340 2.22576 -1.95824 2.21279 0.14877 0.44780 -1.66790 2.52487 2.53905 0.42335 -1.66707 0.66732 -1.39355 2.78070 2.64070 0.57983 -1.52911 -1.37806 2.84425 0.73531 0.33755 -2.53013 -1.65545 1.76006 2.38443 -0.48324 -0.59072 1.47471 -2.71742 1.45323 -2.76453 -0.67347 -2.70799 -0.64256 1.44850 0.30242 -1.76085 2.43469 2.39902 0.33575 -1.75189 -1.78549 2.43443 0.34679 -0.06041 -3.08092 2.79068 -0.22983 1.08018 -0.88066 -3.13313 -1.74053 2.58182 0.32935 -0.24396 2.77997 1.86351 -1.39574 -2.30187 0.72205 -2.96774 1.11197 -0.89998 -0.90484 -3.10832 1.16292 1.26925 -0.93422 -2.94617 -0.92527 1.13378 -3.00310 -2.97424 -0.91519 1.23111 1.09467 -3.12947 -0.98316 3.00665 -0.08752 -1.25131 1.93770 0.99336 -2.10081 3.10736 1.02306 -1.09174 -0.97378 -3.05807 1.11031 1.08747 -0.99683 -3.11163 -0.86011 -2.95943 1.24238 -3.09765 1.08622 -0.99515 1.11200 -0.98731 -3.06868 -0.98263 -3.08083 1.08886 -3.01064 1.17435 -0.93915 1.13901 -0.95919 -3.07268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000023 0.007404 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.918285e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 18 18 18 19 19 19 20 20 20 13 17 14 44 16 45 17 6 8 11 7 10 21 9 22 23 9 24 25 26 27 12 13 12 28 29 30 31 32 15 16 17 18 19 33 20 34 35 36 37 38 39 40 41 42 43 1.5187 1.4179 1.4607 0.9981 1.4739 1.0417 1.2454 1.5193 1.5038 1.5148 1.5538 1.5219 1.1064 1.5537 1.106 1.1036 1.567 1.1039 1.1056 1.1056 1.1034 1.3601 1.5011 1.5168 1.1134 1.1057 1.0923 1.101 1.1022 1.561 1.5751 1.5559 1.5465 1.5475 1.108 1.5354 1.107 1.1056 1.1053 1.1036 1.1024 1.1058 1.1069 1.1041 1.1054 1.1035 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 13 14 16 6 6 8 5 5 5 7 7 10 6 6 6 9 9 22 5 5 5 9 9 24 7 7 7 8 8 26 6 6 12 5 5 5 12 12 28 10 10 11 1 1 1 10 10 31 2 2 2 15 15 16 14 14 14 18 18 19 3 3 3 14 14 20 1 1 4 15 15 15 35 35 36 15 15 15 38 38 39 16 16 16 41 41 42 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 44 45 8 11 11 7 10 21 10 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 12 13 13 12 28 29 28 29 29 11 30 30 10 31 32 31 32 32 15 16 17 16 17 17 18 19 33 19 33 33 14 20 34 20 34 34 4 14 14 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 114.4994 105.1738 114.1854 107.72 106.2152 116.2831 104.3738 102.2976 109.6755 118.7993 109.1424 111.8009 102.0291 109.8851 112.8906 111.2263 112.5817 108.1713 106.3957 110.1447 109.7652 111.5273 111.4423 107.579 104.7071 109.9728 112.4986 110.164 111.9891 107.52 110.0591 121.4404 126.3336 102.6605 112.0448 110.0965 112.7356 111.6472 107.6616 110.9725 125.5236 123.1241 104.4525 103.1166 109.3655 115.1656 112.6906 111.2252 105.6897 107.1128 107.6886 115.4986 112.4559 107.9879 114.4472 110.7496 103.9626 110.9133 108.7319 107.5761 105.3496 108.3468 110.837 112.735 109.0791 110.3944 121.9791 111.7699 126.1943 109.2522 112.4908 111.2224 107.6012 108.2279 107.8939 110.6416 110.1611 111.218 108.7512 108.339 107.6366 109.1065 112.3568 109.844 108.3827 108.3881 108.674 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 17 17 17 13 13 44 44 44 45 45 45 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 5 5 5 10 10 10 21 21 21 5 5 7 7 21 21 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 13 13 6 6 6 12 12 12 5 5 28 28 29 29 2 2 2 16 16 16 17 17 17 2 2 2 15 15 15 17 17 17 2 2 15 15 16 16 14 14 14 19 19 19 33 33 33 14 14 14 18 18 18 33 33 33 3 3 3 14 14 14 34 34 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 13 13 17 17 14 14 14 16 16 16 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 10 31 32 4 14 15 16 17 14 20 34 7 10 21 7 10 21 9 24 25 9 24 25 12 28 29 12 28 29 9 22 23 9 22 23 9 22 23 12 13 12 13 12 13 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 11 30 11 30 1 31 32 1 31 32 10 30 10 30 10 30 18 19 33 18 19 33 18 19 33 3 20 34 3 20 34 3 20 34 1 4 1 4 1 4 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 73.3666 -165.9061 -47.4865 20.588 -156.8336 171.26 47.5943 -68.3404 -119.4286 119.6903 -1.5784 -28.3698 -152.7619 88.4468 96.873 -27.5191 -146.3103 6.7568 -114.2646 127.4636 -112.2398 126.7388 8.467 25.6663 -95.5531 144.6647 145.4776 24.2582 -95.524 38.2666 -79.8148 159.3413 151.3323 33.2509 -87.593 -78.9186 162.9999 42.1561 19.3433 -144.9207 -94.8475 100.8885 136.6232 -27.6408 -33.9053 84.427 -155.7567 83.2142 -158.4535 -38.6373 -155.1938 -36.8616 82.9547 17.3954 -100.807 139.5801 137.5261 19.3237 -100.2891 -102.2265 139.5711 19.9582 -3.4598 -176.5374 159.8479 -13.2297 61.8196 -50.5152 -179.5655 -99.7449 147.9203 18.8699 -13.9855 159.2882 106.76 -79.9664 -131.8926 41.3811 -170.0534 63.6802 -51.5937 -51.8504 -178.1169 66.6093 72.7146 -53.5518 -168.8256 -52.9751 64.9899 -172.004 -170.3837 -52.4187 70.5874 62.7608 -179.2742 -56.2681 172.1989 -5.0909 -71.7642 110.946 56.8406 -120.4492 177.9712 58.547 -62.6189 -55.8474 -175.2716 63.5626 62.2472 -57.177 -178.3428 -49.3128 -169.5939 71.1463 -177.5226 62.1962 -57.0635 63.6831 -56.598 -175.8578 -56.3013 -176.523 62.3798 -172.4906 67.2877 -53.8095 65.2402 -54.9816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.16479999999984 AuxInfo=1/0/N:18,19,20,9,7,12,8,11,13,15,16,10,6,17,14,5,3,4,2,1/E:(1,2)/CRV:6.3,12.3,14.3,18.1/rA:45OOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s5;s10s11;s1s10;s2;s14;s3s14;s1s4s14;s15;s15;s16;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.531020 0.000000 3.041521 2.774301 0.000000 2.299599 2.663169 3.714508 0.000000 4.389507 6.584215 4.729668 5.288177 0.000000 3.058375 5.687357 3.862523 4.419426 1.494537 0.000000 3.759453 6.800140 4.851465 5.554927 2.416584 1.528392 0.000000 5.377442 7.935957 5.986182 6.516690 1.470280 2.379142 2.361978 0.000000 5.177223 7.972656 5.802515 6.783206 2.339356 2.398933 1.517524 1.515499 0.000000 2.392684 5.168695 4.099029 3.315888 2.389087 1.497020 2.562269 3.315143 3.621902 0.000000 4.554308 6.486322 5.188069 4.829186 1.479246 2.378737 3.520444 2.449093 3.631232 2.329706 0.000000 3.482789 5.673942 4.850193 3.625864 2.376709 2.323039 3.490983 3.337479 4.153111 1.335955 1.492405 0.000000 1.431101 4.685100 4.148323 2.706135 3.815520 2.615841 3.238772 4.617138 4.605060 1.485097 3.779596 2.528938 0.000000 2.386665 1.437059 2.421065 2.441770 6.054854 4.916813 5.809437 7.273975 7.107608 4.437163 6.148681 5.230548 3.716478 0.000000 3.230349 2.398111 3.838220 3.309862 7.383342 6.125359 6.801619 8.500188 8.206758 5.538787 7.473310 6.403325 4.491893 1.558332 0.000000 2.734621 2.415029 1.432880 3.619003 5.676714 4.534993 5.282421 6.830138 6.462170 4.549451 6.117873 5.492250 4.111568 1.550083 2.616079 0.000000 1.364232 2.354021 2.874089 1.225597 5.075224 3.965080 4.946812 6.261091 6.267401 3.144726 4.968690 3.865380 2.367257 1.533721 2.559624 2.539800 0.000000 3.180545 3.799821 4.537551 4.007569 7.496578 6.092535 6.438435 8.408933 7.917063 5.548095 7.726291 6.594899 4.294658 2.603736 1.531341 3.231698 3.117542 0.000000 4.065154 2.804338 4.981283 3.321400 8.189671 7.024864 7.811829 9.345892 9.226982 6.165900 8.018837 6.816354 5.059320 2.575990 1.537927 3.965916 3.115536 2.501953 0.000000 4.225756 2.976933 2.387284 4.913339 6.978886 5.908988 6.568218 8.115107 7.656552 6.053805 7.495775 6.970548 5.623403 2.581873 3.115778 1.526961 3.922021 3.829841 4.455811 0.000000 2.860797 5.014445 2.874433 4.262147 2.111993 1.096236 2.167042 3.172670 3.005550 2.137887 3.029394 3.004055 2.955293 4.286823 5.585676 3.668456 3.629892 5.688562 6.616703 4.952056 0.000000 3.853525 7.185506 5.559725 5.623709 3.050267 2.187970 1.096833 2.803381 2.149308 2.623600 3.828562 3.522725 3.031426 6.121186 6.952869 5.812054 5.104215 6.433770 7.842470 7.165598 3.008961 0.000000 3.715767 6.674217 4.588753 5.773519 3.271782 2.189309 1.094751 3.316275 2.170991 3.222353 4.450824 4.334648 3.556241 5.574218 6.460070 4.850145 4.960905 5.990178 7.619873 6.001903 2.341485 1.773307 0.000000 6.358347 8.681631 6.626221 7.385424 2.128760 3.315957 3.339141 1.093971 2.176280 4.296645 2.968423 4.145055 5.657356 8.119651 9.414073 7.597584 7.166410 9.395158 10.272852 8.804581 3.940878 3.844905 4.182882 0.000000 5.571408 8.340883 6.653135 6.609876 2.143784 2.852777 2.726419 1.097957 2.144310 3.353440 2.559170 3.212520 4.566585 7.644250 8.781159 7.385073 6.474480 8.610158 9.505370 8.756590 3.839410 2.729354 3.785571 1.780554 0.000000 5.559794 8.045295 5.625499 7.200180 2.714135 2.835048 2.160391 2.163313 1.096851 4.258429 4.159120 4.825088 5.238857 7.231633 8.385264 6.378049 6.589640 8.166814 9.514763 7.417059 3.068901 3.036990 2.392797 2.441287 3.052453 0.000000 5.928909 8.919673 6.795778 7.621658 3.315495 3.354351 2.180985 2.183460 1.093802 4.404753 4.462449 4.921500 5.250169 7.974511 8.969995 7.348729 7.102739 8.532179 9.984378 8.532248 4.024836 2.384508 2.694418 2.662331 2.419507 1.776899 0.000000 5.467559 7.511335 6.281853 5.688341 2.157558 3.217915 4.060392 2.505843 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0.51486 0.25851 0.51470 0.28626 0.51454 0.26333 0.50899 0.23772 0.48874 0.15108 0.49476 0.14938 1.5559 -2.5796 -3.2003 4.3952 -118.8264 -115.0081 -121.7450 9.6413 2.9065 -2.8609 -0.2999 3.5184 -3.2185 9.6413 2.9065 -2.8609 37.0854 -16.4085 18.6803 12.2748 2.1245 -28.4175 9.3705 7.9737 4.4516 15.7511 -6427.4220 -1300.0879 -928.9462 43.2413 50.6752 34.6689 -31.6691 -41.2916 0.4211 -1327.0253 -1268.2331 -388.7120 21.8487 6.4313 17.2344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:18,19,20,9,7,12,8,11,13,15,16,10,6,17,14,5,3,4,2,1/E:(1,2)/CRV:6.3,12.3,14.3,18.1/rA:45OOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s5;s10s11;s1s10;s2;s14;s3s14;s1s4s14;s15;s15;s16;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.698594 0.000000 3.421206 2.704774 0.000000 2.330637 2.764298 3.465160 0.000000 3.912203 5.152575 2.701721 4.514580 0.000000 3.032369 5.372473 3.327591 4.285301 1.519318 0.000000 4.352796 6.921324 4.752032 5.726355 2.427862 1.553751 0.000000 5.221126 6.414754 3.774118 6.012382 1.503762 2.441391 2.470955 0.000000 5.357714 7.313310 4.806237 6.625076 2.459083 2.415424 1.553680 1.567005 0.000000 2.386983 4.962274 3.554316 3.178748 2.368438 1.521906 2.647388 3.653200 3.802621 0.000000 4.306829 5.322423 3.294692 4.221590 1.514781 2.426566 3.213204 2.563820 3.535230 2.372201 0.000000 3.335165 4.979441 3.574151 3.172736 2.366918 2.363495 3.357223 3.689388 4.245514 1.360128 1.516775 0.000000 1.518740 4.851110 4.184400 2.760748 3.723468 2.636777 3.670961 5.003566 4.966002 1.501060 3.805388 2.553901 0.000000 2.463197 1.460673 2.425385 2.502055 4.539225 4.410823 5.928463 5.799441 6.436031 4.103588 4.979090 4.496574 3.815537 0.000000 3.130093 2.409005 3.861229 3.530702 5.902972 5.543646 6.969875 7.084569 7.532130 5.261530 6.454922 5.856024 4.621829 1.560952 0.000000 2.900951 2.443054 1.473922 3.535031 3.605360 3.683661 5.110659 4.619090 5.300963 3.929245 4.429136 4.376586 4.090434 1.575107 2.652243 0.000000 1.417869 2.436239 2.875113 1.245427 4.134843 3.747286 5.238435 5.562623 6.063229 2.976720 4.277270 3.394411 2.470397 1.555850 2.590862 2.532829 0.000000 3.100649 3.820790 4.526640 4.389484 6.085972 5.419461 6.647829 7.119875 7.255312 5.341071 6.869457 6.239765 4.555315 2.612689 1.546457 3.133567 3.264951 0.000000 3.700169 2.922040 4.973830 3.507938 6.926121 6.501170 7.937462 8.237925 8.684855 5.889149 7.216769 6.381023 5.005130 2.557941 1.547532 3.999623 2.999715 2.548511 0.000000 4.334753 3.005645 2.440231 4.888313 4.698942 4.957028 6.247555 5.407138 6.144185 5.412003 5.639402 5.811152 5.595314 2.589955 3.102434 1.535438 3.924694 3.556095 4.554626 0.000000 2.678531 5.057222 3.129454 4.352328 2.159728 1.106411 2.183053 2.928582 2.794684 2.188847 3.328837 3.217498 2.782077 3.917185 4.858480 3.064290 3.525499 4.548154 5.958496 4.239166 0.000000 4.848227 7.426469 5.338015 5.924882 2.833605 2.192382 1.106045 2.919352 2.209432 2.762720 3.094175 3.172140 3.871278 6.537209 7.658081 5.865692 5.656870 7.440809 8.490670 7.091985 3.083891 0.000000 4.474961 7.423839 5.433164 6.174709 3.401553 2.228476 1.103620 3.432433 2.224583 3.174302 4.238988 4.143495 3.800747 6.279253 7.118298 5.524281 5.580704 6.565458 8.068365 6.629931 2.460402 1.789597 0.000000 5.607760 6.337946 3.635818 6.411554 2.150207 3.147520 3.345134 1.103933 2.223444 4.419422 3.336056 4.494905 5.663523 5.786954 7.013716 4.421936 5.846141 7.063458 8.287615 4.907497 3.306124 3.955666 4.165357 0.000000 6.028363 7.040736 4.442170 6.533625 2.146682 3.238059 3.093329 1.105645 2.223662 4.200398 2.574123 3.917510 5.654995 6.582562 7.955267 5.483461 6.262445 8.102478 9.035375 6.267339 3.917417 3.177346 4.122035 1.782803 0.000000 5.476734 7.403249 4.933618 6.992015 3.057568 2.857953 2.193094 2.207299 1.105573 4.359032 4.367689 4.998481 5.321928 6.429856 7.366750 5.177123 6.255172 6.931529 8.627169 5.829591 2.801953 3.093969 2.443415 2.378590 3.048836 0.000000 6.373393 8.353502 5.811065 7.574548 3.340287 3.385603 2.223386 2.228860 1.103404 4.639776 4.157003 4.951758 5.838018 7.516690 8.631526 6.384976 7.089945 8.341209 9.764959 7.192042 3.864253 2.471300 2.753424 2.857634 2.410721 1.781646 0.000000 5.240519 6.424988 4.349349 5.202807 2.190981 3.006669 3.271874 2.664263 3.487247 3.056738 1.113442 2.201310 4.522610 6.084679 7.545218 5.490325 5.324237 7.892571 8.291929 6.654496 4.028145 2.847437 4.334786 3.583172 2.271523 4.484973 3.819460 0.000000 4.756733 4.946478 3.061253 4.216897 2.160551 3.324982 4.247612 3.118022 4.369012 3.198004 1.105655 2.181825 4.488864 4.906653 6.453237 4.405704 4.395880 7.089553 7.181816 5.477334 4.057306 4.186117 5.276050 3.622834 3.006844 5.122961 4.984861 1.791434 0.000000 3.732968 5.060693 4.168363 2.931926 3.395845 3.421326 4.379140 4.711557 5.314263 2.183929 2.303139 1.092306 2.911694 4.781935 6.109101 4.970306 3.543114 6.653157 6.385180 6.413319 4.206611 4.066625 5.106283 5.494224 4.823192 6.088764 5.966409 2.834780 2.615401 0.000000 2.068249 5.711461 4.981995 3.763591 4.298099 2.944164 3.614779 5.379610 5.016608 2.207006 4.575183 3.427087 1.100984 4.524781 5.085348 4.701389 3.324357 4.683072 5.490480 6.125475 2.935364 3.870498 3.419742 6.052103 6.094807 5.260892 5.834209 5.168063 5.380616 3.861821 0.000000 2.152110 5.003085 4.769065 2.473068 4.470140 3.572070 4.561465 5.822006 5.887939 2.178184 4.210532 2.755057 1.102205 4.179232 4.946328 4.762383 2.654132 5.075285 5.004059 6.277730 3.841193 4.561482 4.737731 6.526077 6.349112 6.338599 6.700481 4.882226 4.777854 2.677365 1.818155 0.000000 4.122344 2.489606 4.078252 4.354388 6.403704 6.232062 7.659897 7.482653 8.039535 6.101368 7.021265 6.607100 5.618578 2.121077 1.108033 2.871506 3.482297 2.172517 2.158283 2.750650 5.505927 8.401669 7.855994 7.256505 8.347590 7.802733 9.140220 8.124367 6.897563 6.886757 6.106294 5.977181 0.000000 2.504647 3.396652 2.135074 3.857808 3.366198 3.070070 4.378773 4.280491 4.652987 3.531429 4.412469 4.284066 3.626767 2.201405 2.984313 1.106961 2.721912 2.911282 4.356522 2.183468 2.223518 5.236225 4.636088 4.167138 5.263977 4.422484 5.755377 5.397538 4.654743 5.020863 4.022962 4.482047 3.402011 0.000000 4.097920 4.578091 5.563306 5.273449 7.185172 6.488231 7.663221 8.187426 8.271859 6.393183 7.971606 7.306730 5.503541 3.551303 2.177498 4.146082 4.235602 1.105633 2.748353 4.323741 5.591928 8.467290 7.501520 8.094125 9.184851 7.885430 9.348488 8.994625 8.177896 7.674064 5.539262 5.947453 2.511805 3.966037 0.000000 3.396840 4.143502 4.270080 4.922728 5.725816 5.115992 6.250493 6.576840 6.667658 5.350805 6.713609 6.293912 4.802424 2.896093 2.218305 2.819322 3.705038 1.105278 3.526162 3.006491 4.126919 7.150313 6.155684 6.405332 7.609855 6.216603 7.746007 7.703858 6.962847 6.865651 4.875982 5.510533 2.527521 2.411745 1.784131 0.000000 2.457447 4.243543 4.727033 4.078238 5.858971 4.968567 6.115561 6.942700 6.923555 4.750353 6.568752 5.766115 3.765028 2.907109 2.201182 3.484890 2.997175 1.103645 2.840014 4.263798 4.165325 6.839602 5.941191 7.048802 7.911245 6.674164 7.979363 7.535223 6.927401 6.160663 3.749537 4.271704 3.100974 3.042687 1.789922 1.785854 0.000000 4.203913 2.512442 4.965446 3.361448 7.076922 6.849221 8.348991 8.434371 9.051886 6.143212 7.193365 6.404702 5.404056 2.725345 2.193832 4.242428 3.174971 3.509945 1.102386 4.763221 6.430245 8.827071 8.606815 8.478852 9.138415 9.084402 10.118096 8.272785 7.005188 6.278148 6.054072 5.273931 2.523901 4.820470 3.776785 4.380367 3.833131 0.000000 4.616004 3.838951 5.920890 4.598907 7.918149 7.440634 8.834084 9.180141 9.565463 6.893276 8.284566 7.454345 5.934483 3.513889 2.190238 4.825101 4.067021 2.814089 1.105764 5.144660 6.812355 9.435440 8.882949 9.176046 10.019756 9.423250 10.653905 9.360726 8.259725 7.472505 6.298275 5.946302 2.471495 5.127410 2.557548 3.809519 3.231778 1.794903 0.000000 3.246146 3.490833 5.244556 3.147168 6.829415 6.227619 7.596551 8.193061 8.516555 5.443736 7.025827 6.001601 4.363477 2.911651 2.204512 4.360080 2.762311 2.789504 1.106866 5.196001 5.767537 8.065794 7.663271 8.383560 8.972441 8.527945 9.566189 8.049018 7.112956 5.939653 4.779580 4.232494 3.092805 4.530676 3.063470 3.835768 2.631703 1.791158 1.785922 0.000000 4.948683 3.934654 2.645627 5.637173 4.491096 4.915605 6.035403 4.903771 5.666840 5.643216 5.585015 6.013668 6.052722 3.532979 4.157833 2.164819 4.694336 4.420920 5.634160 1.104107 4.221463 6.921740 6.457990 4.227402 5.753311 5.272606 6.653643 6.502060 5.439144 6.735135 6.534632 6.833312 3.834524 2.543326 5.194117 3.688275 5.050468 5.848449 6.226969 6.221144 0.000000 4.573678 3.533705 3.422444 5.392203 5.518236 5.538291 6.768914 6.196613 6.733561 5.992977 6.532777 6.566409 5.952479 2.930193 2.863198 2.206959 4.318729 3.008016 4.353996 1.105398 4.671342 7.680048 6.989670 5.701134 7.132159 6.288095 7.793523 7.548615 6.466383 7.168007 6.339289 6.653989 2.371135 2.527381 3.579792 2.349386 3.880616 4.745349 4.735846 5.053577 1.791854 0.000000 4.930612 2.628463 2.706271 4.989532 5.261915 5.700625 7.061496 6.030701 6.947734 5.992453 5.991866 6.190441 6.190555 2.784100 3.312578 2.173843 4.218683 4.142848 4.561783 1.103493 5.110999 7.823689 7.535349 5.516498 6.773322 6.728027 7.972437 7.025460 5.633215 6.657066 6.842951 6.735400 2.735775 3.094099 4.816269 3.802712 4.921042 4.531324 5.136132 5.337433 1.790371 1.794636 0.000000 3.869178 0.998149 2.137295 2.767183 4.540212 4.999317 6.527947 5.781754 6.825553 4.630345 4.588519 4.432579 4.809002 1.973095 3.262702 2.452401 2.624446 4.540532 3.853607 3.119598 4.843036 6.965362 7.157762 5.718443 6.304000 7.014124 7.818876 5.667465 4.086120 4.526780 5.754938 4.979407 3.365898 3.449019 5.398674 4.720921 4.871168 3.423768 4.814317 4.290761 3.838976 3.901320 2.724855 0.000000 3.417900 3.643916 1.041693 3.764500 1.669342 2.456985 3.795121 2.773051 3.810009 2.930182 2.480872 2.969042 3.855319 3.162264 4.579632 2.125000 3.218226 5.008406 5.688444 3.175270 2.451064 4.363663 4.560278 2.788876 3.470861 4.043376 4.796530 3.479487 2.486889 3.762407 4.589765 4.546971 4.926090 2.296161 6.090427 4.673754 5.030769 5.765631 6.657618 5.804302 3.133128 4.092843 3.627393 3.051426 0.000000 0.5922620 0.2385898 0.2201733 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= 244 244 244 244 244 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 13314 LenP2D= 42567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.98D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 245 245 245 245 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -940.487763405527 -940.500074507521 -0.012311101994 -940.801809931795 -0.301735424274 -939.624043601365 1.177766330431 -940.844970555112 -1.220926953747 -940.967946142277 -0.122975587165 -940.969842053048 -0.001895910771 -940.970070946801 -0.000228893754 -940.970130569900 -0.000059623099 -940.970136528987 -0.000005959087 -940.970452519456 -0.000315990469 -940.970453171399 -0.000000651943 -940.970453012752 0.000000158647 -940.970453340457 -0.000000327705 -940.970453387043 -0.000000046585 -940.970453387891 -0.000000000849 -940.970453387966 -0.000000000075 -940.970453387981 -0.000000000015 -940.970453388 18 9.377909722370e+02 -5.676472175323e+03 2.058443425988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.12153976e-01 -1.01490234e+00 -1.25910608e+00 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 8 8 8 8 7 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 1 1 -0.011028623 -0.017242942 -0.014791865 -0.027291329 0.000761045 0.007405003 0.015175482 0.020973786 0.022666907 0.006993031 0.030181879 0.011481445 0.004908894 0.008072799 0.004032215 -0.009109930 -0.014437584 0.000128209 -0.007905838 -0.006901534 -0.013209226 0.009345274 -0.009455945 0.003150309 0.009140723 -0.009443622 -0.005869369 -0.007794769 0.000531749 -0.004347868 0.000450157 0.003616138 0.017439291 0.000773794 0.013014596 0.002859766 0.026748719 0.018799996 -0.014201787 0.001487379 -0.003058311 0.003133680 -0.008696404 0.004815006 -0.002348339 -0.015324531 -0.012152194 -0.021582773 -0.014151435 -0.021394616 -0.004003324 0.004803520 -0.004465267 -0.000023990 0.001283749 0.003527672 0.004781013 -0.006809799 0.000870399 -0.000691266 -0.007710469 -0.004808319 0.000894293 -0.001140032 0.005416636 -0.003728732 -0.004438322 -0.002559547 -0.004415671 0.005810696 -0.000419296 0.004498587 0.004572204 0.010926208 -0.004564663 0.000942469 -0.004524313 0.002999373 0.005309212 -0.001362801 -0.004361052 0.009732396 0.001279556 0.001416370 0.000192494 0.002655230 0.010606775 -0.001893598 0.009014880 0.002778346 -0.002040085 -0.006709567 -0.007496127 -0.002421315 0.004610643 0.005305045 -0.000293004 -0.008620806 0.005089299 -0.000829069 0.003650375 -0.011331696 -0.005739720 0.001015938 -0.001589235 0.004704657 -0.005932221 -0.003876534 0.004930081 0.003961498 -0.002208069 0.001759011 0.000177424 0.005600266 -0.004230175 -0.001512630 -0.005925158 0.004154976 0.005767536 0.000098627 0.004081423 -0.006795495 -0.002356257 -0.005736987 -0.001681760 -0.004427162 -0.003529523 0.004240462 0.003942837 0.012448329 -0.003328835 0.013130295 0.008366284 -0.011073845 0.003912211 0.030181879 0.008862432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -941.003348013452 -941.003369207140 -0.000021193689 -941.003368222288 0.000000984852 -941.003369455688 -0.000001233400 -941.003369504840 -0.000000049152 -941.003369515316 -0.000000010476 -941.003369517029 -0.000000001713 -941.003369517082 -0.000000000053 -941.003369517123 -0.000000000040 -941.003369517 9 9.363701028328e+02 -5.779171339935e+03 2.110796587660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -18.799855 -18.755340 -18.734993 -18.720941 -14.022666 -10.015816 -9.965199 -9.954274 -9.945586 -9.942198 -9.939406 -9.936795 -9.923662 -9.919008 -9.914062 -9.912162 -9.897236 -9.872433 -9.869141 -9.863439 -0.998072 -0.926173 -0.914498 -0.884079 -0.872322 -0.753140 -0.725798 -0.719646 -0.672639 -0.664238 -0.660826 -0.624163 -0.602761 -0.597690 -0.544036 -0.535325 -0.529927 -0.525233 -0.502071 -0.482321 -0.468547 -0.451649 -0.441618 -0.433957 -0.423949 -0.414330 -0.412945 -0.402936 -0.397675 -0.385162 -0.383007 -0.372933 -0.367426 -0.366775 -0.347238 -0.342231 -0.336218 -0.333074 -0.328888 -0.324588 -0.323679 -0.321086 -0.316763 -0.313572 -0.302103 -0.298610 -0.293681 -0.283226 -0.274930 -0.261987 -0.256672 -0.250925 -0.235520 -0.218428 -0.210741 -0.197021 -0.189286 -0.056217 -0.041053 0.046941 0.051592 0.059627 0.071745 0.081218 0.085269 0.093957 0.095604 0.103162 0.109268 0.111889 0.118565 0.121480 0.122899 0.129701 0.131713 0.138652 0.144130 0.146086 0.151531 0.156422 0.160572 0.162608 0.164341 0.170115 0.176188 0.177272 0.178832 0.184893 0.188029 0.193908 0.200848 0.204152 0.211490 0.216822 0.219804 0.227766 0.230366 0.239560 0.242115 0.245515 0.250534 0.251819 0.259801 0.266823 0.267990 0.275371 0.290877 0.293149 0.299488 0.307268 0.310915 0.317774 0.323990 0.335027 0.338466 0.346063 0.356801 0.357833 0.366627 0.371462 0.377939 0.385666 0.391831 0.395210 0.405011 0.409702 0.410800 0.414137 0.431530 0.440861 0.444295 0.458449 0.463202 0.468362 0.484819 0.493035 0.495837 0.509686 0.518002 0.519615 0.546020 0.560041 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5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13246 0.85920 0.95057 0.91714 1.06559 1.21513 1.11462 0.31773 0.41858 0.28878 1.13234 0.85942 0.94172 0.93648 1.13587 1.34707 0.95949 0.37095 0.52686 0.24318 1.13228 0.85956 0.92923 0.93175 1.02799 1.30433 1.11684 0.25766 0.55310 0.42405 1.13253 0.85912 0.97611 0.86026 1.12017 1.08750 1.16997 0.38327 0.26205 0.35793 1.15953 0.83074 0.82918 0.80974 1.09182 0.94730 0.93313 0.36542 0.16111 0.15123 1.17440 0.81396 0.73074 0.62993 0.91063 0.88333 0.78919 0.10830 0.12152 0.03122 1.17431 0.81417 0.72466 0.63683 0.86245 0.87957 0.91317 0.12285 0.12417 0.22963 1.17436 0.81424 0.73454 0.62067 0.84295 0.87757 0.89877 0.13384 0.17023 0.10919 1.17432 0.81424 0.72666 0.62341 0.92239 0.88112 0.84703 0.24133 0.12706 0.08982 1.17440 0.81390 0.75680 0.36368 0.82233 0.86132 0.89714 0.09422 -0.07585 -0.09085 1.17435 0.81419 0.73638 0.63921 0.93269 0.78998 0.90669 0.18684 0.07274 0.16761 1.17445 0.81401 0.75532 0.56365 0.78400 0.90757 0.88908 0.16046 0.19331 0.09070 1.17441 0.81406 0.74375 0.69247 0.73865 0.88956 0.96160 0.07755 0.16131 0.23428 1.17451 0.81378 0.74110 0.53889 0.88594 0.86247 0.75270 0.03366 -0.01709 -0.03231 1.17434 0.81408 0.72426 0.58894 0.84490 0.89748 0.86799 0.09103 0.08938 0.01307 1.17447 0.81403 0.73853 0.58004 0.81165 0.87481 0.84374 0.08826 0.05904 0.13196 1.17471 0.81368 0.80625 0.30997 0.77003 0.87881 0.75856 0.12586 0.08029 0.10355 1.17424 0.81432 0.72209 0.70746 0.92262 0.91953 0.86730 0.21000 0.23873 0.15327 1.17424 0.81429 0.72249 0.71496 0.89590 0.87375 0.93988 0.19398 0.14721 0.25933 1.17423 0.81427 0.72512 0.69026 0.91451 0.87326 0.92762 0.19868 0.16755 0.23735 0.51843 0.22506 0.51356 0.26030 0.51315 0.25112 0.51660 0.24055 0.51576 0.26951 0.51477 0.26051 0.51393 0.25239 0.51037 0.27372 0.51170 0.23539 0.51061 0.22379 0.51425 0.25587 0.50794 0.24194 0.51426 0.24810 0.51936 0.27854 0.51071 0.28034 0.51399 0.27650 0.50904 0.24898 0.50747 0.22552 0.51136 0.28455 0.51150 0.27851 0.50936 0.27387 0.51175 0.28148 0.50637 0.24922 0.47140 0.16373 0.43916 0.12309 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 O O O O N 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 H H -0.279793 -0.453380 -0.536789 -0.208902 -0.279200 -0.193214 -0.481801 -0.376388 -0.447384 0.382900 -0.420683 -0.332553 -0.487629 0.246349 -0.105459 -0.116516 0.178295 -0.729554 -0.736028 -0.722849 0.256512 0.226134 0.235727 0.242845 0.214723 0.224718 0.233684 0.215909 0.252909 0.265594 0.229876 0.250118 0.237638 0.202104 0.208949 0.209508 0.241977 0.267007 0.204092 0.209994 0.216767 0.206771 0.244409 0.364865 0.437748 0.00000 2.34672010e+00 -5.07051547e-01 -1.27116785e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9648 -1.2888 -3.2310 6.9050 -113.9571 -121.7600 -122.2093 2.8890 6.9336 -0.7038 5.3517 -2.4512 -2.9005 2.8890 6.9336 -0.7038 88.4276 -15.2480 27.1365 29.4041 -24.0894 -2.4016 34.4928 4.5328 -3.1932 7.2850 -4800.4840 -1498.0332 -1024.4525 103.5504 129.8883 138.1324 34.6007 21.2467 53.5758 -1087.1707 -1019.5045 -427.0927 20.9745 24.7105 53.4661 0 -941.0033695 5.499E-9 4.463E-5 3.9788717,-1.8224274,-2.1564443,2.1478939,5.1549481,-0.5232436 C01 [X(C15H25N1O4)] 2.3467201 -0.5070515 -1.2711678 @ -0.000088035 -0.000013273 0.000116139 0.000100877 -0.000022106 0.000072190 -0.000061400 -0.000008870 -0.000133128 0.000017181 0.000010228 0.000012386 -0.000015439 0.000003756 -0.000072759 0.000107032 0.000039151 0.000043173 -0.000062083 -0.000036319 0.000012136 0.000067126 -0.000023914 -0.000028085 -0.000024965 0.000007201 0.000014232 -0.000142111 -0.000087936 -0.000070215 -0.000059409 0.000004537 -0.000001877 0.000052927 0.000035459 0.000050381 0.000086255 0.000038397 -0.000031886 -0.000071719 0.000068238 -0.000072552 0.000012284 -0.000055915 0.000007917 0.000177030 0.000000787 0.000166466 0.000093383 -0.000033004 -0.000110014 -0.000003856 0.000027377 0.000004579 -0.000007766 0.000015428 0.000021878 -0.000030296 -0.000007643 0.000007989 -0.000030084 0.000003449 -0.000000495 -0.000000293 0.000012465 0.000002204 0.000020018 0.000003385 -0.000001603 -0.000000964 -0.000007986 0.000003546 -0.000021076 -0.000013314 0.000002679 0.000001074 -0.000007718 -0.000005061 -0.000005261 0.000009580 -0.000017832 0.000023594 0.000001337 0.000012479 0.000027406 -0.000011357 -0.000005218 -0.000024185 -0.000004299 0.000008728 0.000002278 0.000013395 0.000004253 -0.000002042 -0.000007639 0.000018829 0.000013164 0.000010651 0.000009426 -0.000022500 -0.000019981 -0.000044883 0.000001385 0.000005764 0.000004278 -0.000011006 0.000000126 -0.000007529 0.000006414 0.000010090 0.000010880 -0.000002955 0.000005575 -0.000004524 -0.000000571 0.000006821 0.000009977 0.000007537 0.000005979 -0.000008101 -0.000001446 0.000011063 -0.000005965 -0.000003025 0.000007677 -0.000005922 -0.000003418 -0.000005566 -0.000008633 -0.000090541 -0.000001139 -0.000025710 -0.000030518 0.000010061 0.000045248 258.16479999999984 AuxInfo=1/0/N:18,19,20,9,7,12,8,11,13,15,16,10,6,17,14,5,3,4,2,1/E:(1,2)/CRV:6.3,12.3,14.3,18.1/rA:45OOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s5;s10s11;s1s10;s2;s14;s3s14;s1s4s14;s15;s15;s16;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000028847 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:18,19,20,9,7,12,8,11,13,15,16,10,6,17,14,5,3,4,2,1/E:(1,2)/CRV:6.3,12.3,14.3,18.1/rA:45OOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s5;s10s11;s1s10;s2;s14;s3s14;s1s4s14;s15;s15;s16;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10239.inp" -scrdir="/scratch/" chk=000028847-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 000028847 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 16 16 16 16 14 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 1 1 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 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 1.0078250 1.0078250 0 0 0 0 2 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 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 (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| 0.000484 0.000122 0.037336 0.012190 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.001200e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1791.0012659701 250 580 250 77 77 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 45 45 45 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 0 258.16479999999984 AuxInfo=1/0/N:18,19,20,9,7,12,8,11,13,15,16,10,6,17,14,5,3,4,2,1/E:(1,2)/CRV:6.3,12.3,14.3,18.1/rA:45OOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s5;s10s11;s1s10;s2;s14;s3s14;s1s4s14;s15;s15;s16;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.698594 0.000000 3.421205 2.704775 0.000000 2.330637 2.764299 3.465160 0.000000 3.912203 5.152575 2.701721 4.514579 0.000000 3.032368 5.372473 3.327590 4.285301 1.519318 0.000000 4.352796 6.921325 4.752031 5.726355 2.427862 1.553752 0.000000 5.221126 6.414754 3.774117 6.012382 1.503762 2.441391 2.470955 0.000000 5.357713 7.313311 4.806237 6.625075 2.459083 2.415424 1.553679 1.567005 0.000000 2.386983 4.962275 3.554316 3.178747 2.368438 1.521907 2.647388 3.653201 3.802621 0.000000 4.306828 5.322423 3.294691 4.221589 1.514780 2.426566 3.213205 2.563820 3.535230 2.372200 0.000000 3.335165 4.979442 3.574151 3.172736 2.366918 2.363496 3.357223 3.689388 4.245514 1.360127 1.516775 0.000000 1.518740 4.851111 4.184400 2.760748 3.723467 2.636777 3.670961 5.003566 4.966001 1.501060 3.805388 2.553901 0.000000 2.463197 1.460673 2.425385 2.502055 4.539225 4.410823 5.928463 5.799441 6.436030 4.103587 4.979089 4.496573 3.815537 0.000000 3.130092 2.409005 3.861229 3.530701 5.902971 5.543645 6.969875 7.084569 7.532130 5.261530 6.454922 5.856024 4.621829 1.560952 0.000000 2.900950 2.443054 1.473922 3.535032 3.605360 3.683660 5.110659 4.619090 5.300962 3.929246 4.429135 4.376586 4.090434 1.575107 2.652243 0.000000 1.417869 2.436239 2.875113 1.245428 4.134843 3.747286 5.238436 5.562623 6.063229 2.976721 4.277270 3.394412 2.470398 1.555849 2.590861 2.532829 0.000000 3.100648 3.820789 4.526640 4.389484 6.085972 5.419460 6.647829 7.119875 7.255311 5.341071 6.869456 6.239764 4.555315 2.612690 1.546457 3.133566 3.264951 0.000000 3.700170 2.922041 4.973830 3.507939 6.926121 6.501170 7.937463 8.237926 8.684855 5.889149 7.216769 6.381023 5.005131 2.557942 1.547532 3.999624 2.999715 2.548511 0.000000 4.334752 3.005645 2.440232 4.888313 4.698942 4.957027 6.247555 5.407138 6.144186 5.412004 5.639402 5.811152 5.595314 2.589955 3.102433 1.535437 3.924693 3.556094 4.554626 0.000000 2.678530 5.057223 3.129454 4.352328 2.159729 1.106410 2.183053 2.928582 2.794684 2.188847 3.328837 3.217498 2.782077 3.917185 4.858479 3.064290 3.525500 4.548154 5.958496 4.239166 0.000000 4.848227 7.426470 5.338015 5.924881 2.833605 2.192382 1.106046 2.919353 2.209432 2.762721 3.094175 3.172140 3.871278 6.537209 7.658081 5.865692 5.656870 7.440809 8.490671 7.091985 3.083892 0.000000 4.474961 7.423840 5.433164 6.174709 3.401553 2.228476 1.103620 3.432433 2.224583 3.174302 4.238988 4.143495 3.800746 6.279253 7.118298 5.524281 5.580704 6.565458 8.068366 6.629931 2.460402 1.789597 0.000000 5.607759 6.337946 3.635817 6.411554 2.150207 3.147520 3.345134 1.103933 2.223444 4.419422 3.336056 4.494905 5.663523 5.786953 7.013715 4.421935 5.846141 7.063458 8.287616 4.907497 3.306124 3.955667 4.165357 0.000000 6.028363 7.040737 4.442170 6.533626 2.146682 3.238060 3.093329 1.105645 2.223662 4.200398 2.574124 3.917511 5.654995 6.582562 7.955267 5.483461 6.262445 8.102478 9.035376 6.267340 3.917418 3.177346 4.122034 1.782803 0.000000 5.476734 7.403250 4.933618 6.992015 3.057568 2.857953 2.193093 2.207299 1.105573 4.359032 4.367689 4.998481 5.321928 6.429856 7.366750 5.177123 6.255172 6.931529 8.627170 5.829592 2.801953 3.093970 2.443415 2.378590 3.048836 0.000000 6.373392 8.353502 5.811065 7.574548 3.340287 3.385603 2.223385 2.228860 1.103404 4.639776 4.157003 4.951758 5.838017 7.516689 8.631525 6.384976 7.089945 8.341208 9.764959 7.192042 3.864253 2.471300 2.753424 2.857634 2.410720 1.781646 0.000000 5.240519 6.424989 4.349348 5.202807 2.190982 3.006670 3.271875 2.664263 3.487247 3.056738 1.113443 2.201311 4.522610 6.084679 7.545218 5.490326 5.324238 7.892571 8.291930 6.654496 4.028146 2.847437 4.334786 3.583173 2.271524 4.484973 3.819460 0.000000 4.756732 4.946479 3.061253 4.216897 2.160550 3.324981 4.247612 3.118022 4.369011 3.198003 1.105655 2.181826 4.488864 4.906653 6.453236 4.405704 4.395881 7.089553 7.181816 5.477334 4.057307 4.186117 5.276050 3.622834 3.006844 5.122961 4.984861 1.791434 0.000000 3.732968 5.060694 4.168363 2.931926 3.395844 3.421326 4.379140 4.711557 5.314262 2.183929 2.303138 1.092305 2.911694 4.781934 6.109100 4.970306 3.543115 6.653157 6.385181 6.413319 4.206611 4.066625 5.106282 5.494224 4.823192 6.088763 5.966408 2.834779 2.615401 0.000000 2.068249 5.711461 4.981994 3.763590 4.298099 2.944164 3.614779 5.379610 5.016607 2.207006 4.575183 3.427086 1.100983 4.524780 5.085348 4.701388 3.324357 4.683071 5.490480 6.125474 2.935364 3.870498 3.419742 6.052102 6.094807 5.260892 5.834208 5.168063 5.380616 3.861821 0.000000 2.152110 5.003086 4.769065 2.473068 4.470140 3.572070 4.561466 5.822007 5.887939 2.178184 4.210532 2.755056 1.102206 4.179231 4.946328 4.762384 2.654132 5.075285 5.004059 6.277730 3.841193 4.561482 4.737731 6.526077 6.349113 6.338600 6.700481 4.882226 4.777854 2.677365 1.818155 0.000000 4.122344 2.489606 4.078252 4.354388 6.403704 6.232062 7.659897 7.482653 8.039535 6.101368 7.021265 6.607100 5.618578 2.121077 1.108033 2.871507 3.482296 2.172517 2.158282 2.750650 5.505927 8.401669 7.855994 7.256505 8.347591 7.802733 9.140220 8.124367 6.897563 6.886757 6.106293 5.977181 0.000000 2.504646 3.396653 2.135074 3.857808 3.366198 3.070069 4.378772 4.280491 4.652987 3.531429 4.412468 4.284066 3.626767 2.201405 2.984313 1.106961 2.721912 2.911282 4.356523 2.183468 2.223518 5.236224 4.636088 4.167138 5.263976 4.422483 5.755377 5.397538 4.654743 5.020863 4.022961 4.482047 3.402011 0.000000 4.097919 4.578091 5.563307 5.273450 7.185172 6.488230 7.663220 8.187426 8.271859 6.393183 7.971606 7.306730 5.503541 3.551304 2.177498 4.146082 4.235601 1.105633 2.748353 4.323741 5.591928 8.467290 7.501520 8.094125 9.184851 7.885430 9.348487 8.994626 8.177896 7.674064 5.539261 5.947453 2.511805 3.966037 0.000000 3.396840 4.143502 4.270081 4.922729 5.725816 5.115992 6.250493 6.576841 6.667658 5.350806 6.713609 6.293912 4.802425 2.896094 2.218305 2.819322 3.705038 1.105278 3.526162 3.006491 4.126919 7.150314 6.155685 6.405332 7.609855 6.216603 7.746007 7.703859 6.962847 6.865651 4.875982 5.510533 2.527521 2.411746 1.784131 0.000000 2.457447 4.243543 4.727033 4.078238 5.858971 4.968567 6.115561 6.942700 6.923555 4.750353 6.568751 5.766115 3.765028 2.907109 2.201182 3.484890 2.997175 1.103645 2.840014 4.263797 4.165325 6.839602 5.941191 7.048802 7.911245 6.674165 7.979363 7.535223 6.927401 6.160663 3.749536 4.271704 3.100974 3.042687 1.789922 1.785854 0.000000 4.203913 2.512442 4.965446 3.361449 7.076921 6.849221 8.348991 8.434371 9.051886 6.143212 7.193365 6.404702 5.404057 2.725344 2.193831 4.242429 3.174970 3.509945 1.102386 4.763220 6.430245 8.827071 8.606815 8.478851 9.138415 9.084402 10.118095 8.272786 7.005189 6.278149 6.054072 5.273931 2.523900 4.820470 3.776785 4.380366 3.833130 0.000000 4.616004 3.838951 5.920889 4.598907 7.918148 7.440633 8.834084 9.180141 9.565463 6.893276 8.284566 7.454345 5.934483 3.513889 2.190238 4.825101 4.067021 2.814089 1.105764 5.144659 6.812354 9.435440 8.882949 9.176045 10.019756 9.423250 10.653904 9.360727 8.259725 7.472505 6.298275 5.946302 2.471494 5.127410 2.557548 3.809519 3.231777 1.794902 0.000000 3.246146 3.490833 5.244556 3.147168 6.829415 6.227619 7.596551 8.193061 8.516555 5.443736 7.025826 6.001601 4.363478 2.911651 2.204512 4.360081 2.762311 2.789504 1.106866 5.196001 5.767537 8.065794 7.663271 8.383560 8.972441 8.527946 9.566189 8.049019 7.112956 5.939653 4.779580 4.232494 3.092805 4.530676 3.063470 3.835768 2.631703 1.791158 1.785923 0.000000 4.948683 3.934654 2.645628 5.637174 4.491096 4.915604 6.035403 4.903770 5.666840 5.643216 5.585015 6.013668 6.052722 3.532980 4.157834 2.164819 4.694336 4.420920 5.634161 1.104108 4.221464 6.921740 6.457990 4.227401 5.753311 5.272606 6.653643 6.502060 5.439144 6.735135 6.534632 6.833312 3.834525 2.543327 5.194117 3.688276 5.050469 5.848450 6.226969 6.221145 0.000000 4.573677 3.533705 3.422444 5.392203 5.518236 5.538290 6.768913 6.196613 6.733561 5.992977 6.532777 6.566408 5.952479 2.930193 2.863198 2.206958 4.318729 3.008015 4.353996 1.105398 4.671342 7.680048 6.989669 5.701133 7.132159 6.288095 7.793522 7.548616 6.466383 7.168007 6.339288 6.653989 2.371136 2.527381 3.579792 2.349386 3.880616 4.745348 4.735845 5.053577 1.791855 0.000000 4.930612 2.628462 2.706271 4.989532 5.261915 5.700625 7.061496 6.030701 6.947734 5.992454 5.991866 6.190442 6.190556 2.784101 3.312578 2.173843 4.218683 4.142849 4.561784 1.103493 5.110999 7.823690 7.535350 5.516498 6.773322 6.728027 7.972436 7.025461 5.633215 6.657066 6.842951 6.735401 2.735775 3.094099 4.816270 3.802712 4.921043 4.531323 5.136132 5.337433 1.790371 1.794637 0.000000 3.869178 0.998149 2.137296 2.767183 4.540212 4.999317 6.527947 5.781754 6.825553 4.630346 4.588519 4.432579 4.809002 1.973095 3.262702 2.452402 2.624446 4.540532 3.853608 3.119598 4.843037 6.965363 7.157762 5.718442 6.304001 7.014124 7.818876 5.667465 4.086120 4.526781 5.754937 4.979407 3.365898 3.449019 5.398674 4.720921 4.871168 3.423768 4.814317 4.290761 3.838977 3.901320 2.724855 0.000000 3.417899 3.643916 1.041692 3.764500 1.669342 2.456985 3.795121 2.773051 3.810009 2.930182 2.480872 2.969042 3.855319 3.162264 4.579632 2.125000 3.218226 5.008406 5.688444 3.175270 2.451065 4.363663 4.560279 2.788876 3.470861 4.043377 4.796530 3.479487 2.486889 3.762406 4.589765 4.546971 4.926090 2.296161 6.090428 4.673754 5.030770 5.765631 6.657618 5.804302 3.133129 4.092844 3.627393 3.051426 0.000000 C15H25NO4 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 0 258.16479999999984 AuxInfo=1/0/N:18,19,20,9,7,12,8,11,13,15,16,10,6,17,14,5,3,4,2,1/E:(1,2)/CRV:6.3,12.3,14.3,18.1/rA:45OOOO1NCCCCC3CC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s5;s10s11;s1s10;s2;s14;s3s14;s1s4s14;s15;s15;s16;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5922620 0.2385898 0.2201733 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= 14535 NPrTT= 72885 LenC2= 13314 LenP2D= 42567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.98D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 247 248 249 249 249 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -940.559210457946 -940.526939630849 0.032270827097 -940.815415481703 -0.288475850854 -940.786067338437 0.029348143266 -940.970695251345 -0.184627912907 -941.001385982209 -0.030690730865 -941.002385668714 -0.000999686505 -941.002884076383 -0.000498407669 -941.002900844548 -0.000016768166 -941.003425281081 -0.000524436532 -941.003425205181 0.000000075900 -941.003426408013 -0.000001202832 -941.003426535517 -0.000000127504 -941.003426671837 -0.000000136320 -941.003426678509 -0.000000006673 -941.003426679016 -0.000000000506 -941.003426679147 -0.000000000131 -941.003426679198 -0.000000000051 -941.003426679 18 9.363697957382e+02 -5.779170501046e+03 2.110796012659e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327060. IVT= 209560 IEndB= 209560 NGot= 939524096 MDV= 447103537 LenX= 447103537 LenY= 447040596 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= 31375 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130586. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 2.37D+02 6.01D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 9.46D+01 1.54D+00. 135 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.80D-01 2.60D-02. 135 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 6.88D-05 8.14D-04. 69 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 6.14D-09 9.78D-06. 3 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 6.18D-13 9.46D-08. 1 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 3.38D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 613 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.092 2.136 163.630 -3.549 2.943 165.794 284.124 -2.113 265.242 -11.090 13.772 335.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5006.400S Wed May 3 17:06:45 2017 -18.79987 -18.75535 -18.73501 -18.72094 -14.02267 -10.01582 -9.96521 -9.95428 -9.94559 -9.94221 -9.93941 -9.93680 -9.92369 -9.91904 -9.91407 -9.91216 -9.89723 -9.87242 -9.86915 -9.86342 -0.99808 -0.92618 -0.91450 -0.88408 -0.87232 -0.75315 -0.72580 -0.71965 -0.67264 -0.66424 -0.66083 -0.62417 -0.60276 -0.59769 -0.54404 -0.53532 -0.52993 -0.52524 -0.50208 -0.48233 -0.46855 -0.45166 -0.44162 -0.43396 -0.42395 -0.41434 -0.41295 -0.40294 -0.39768 -0.38517 -0.38301 -0.37293 -0.36743 -0.36678 -0.34724 -0.34223 -0.33622 -0.33307 -0.32889 -0.32459 -0.32368 -0.32109 -0.31676 -0.31358 -0.30210 -0.29861 -0.29368 -0.28322 -0.27493 -0.26199 -0.25667 -0.25093 -0.23554 -0.21844 -0.21075 -0.19703 -0.18929 -0.05623 -0.04106 0.04695 0.05158 0.05963 0.07174 0.08123 0.08527 0.09395 0.09561 0.10316 0.10927 0.11190 0.11856 0.12148 0.12290 0.12970 0.13172 0.13866 0.14413 0.14608 0.15153 0.15642 0.16057 0.16262 0.16434 0.17012 0.17619 0.17727 0.17883 0.18489 0.18803 0.19391 0.20085 0.20415 0.21150 0.21682 0.21981 0.22777 0.23037 0.23956 0.24211 0.24551 0.25054 0.25183 0.25980 0.26683 0.26800 0.27536 0.29088 0.29316 0.29949 0.30727 0.31091 0.31778 0.32399 0.33504 0.33847 0.34606 0.35680 0.35785 0.36662 0.37147 0.37795 0.38568 0.39183 0.39523 0.40503 0.40968 0.41080 0.41413 0.43153 0.44086 0.44429 0.45843 0.46320 0.46840 0.48483 0.49302 0.49581 0.50967 0.51799 0.51964 0.54599 0.56002 0.57538 0.58199 0.58902 0.60362 0.62382 0.64971 0.66833 0.67722 0.68582 0.74083 0.74177 0.76127 0.77592 0.80134 0.80836 0.82449 0.85417 0.86345 0.87554 0.89308 0.90146 0.91603 0.91880 0.93581 0.94341 0.94941 0.95933 0.96825 0.97240 0.98771 1.00283 1.00708 1.02296 1.04056 1.05023 1.05293 1.07438 1.07703 1.09929 1.10641 1.11492 1.11986 1.12756 1.13637 1.14010 1.15673 1.16930 1.18771 1.19123 1.19873 1.21220 1.22398 1.25588 1.25915 1.27085 1.28473 1.31563 1.32260 1.34229 1.38786 1.42601 1.43420 1.47453 1.59215 1.74907 1.76976 1.80519 1.83523 22.38938 22.42492 22.51097 22.55330 22.57346 22.57961 22.58557 22.60535 22.62628 22.65518 22.66731 22.66896 22.67008 22.69783 22.73034 31.54048 41.53418 41.57013 41.59272 41.60220 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 O O O O N 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 H H -0.279827 -0.453334 -0.536784 -0.209008 -0.279324 -0.192906 -0.481787 -0.376256 -0.447409 0.382713 -0.420789 -0.332537 -0.487713 0.245994 -0.105140 -0.116562 0.178539 -0.729613 -0.736009 -0.722714 0.256464 0.226123 0.235724 0.242841 0.214681 0.224716 0.233671 0.215923 0.252955 0.265611 0.229899 0.250123 0.237544 0.202112 0.208955 0.209497 0.241999 0.266991 0.204076 0.209990 0.216786 0.206769 0.244405 0.364875 0.437737 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 O O O O N C C C C C C C C C C C C C C C -0.279827 -0.088458 -0.099047 -0.209008 -0.279324 0.063558 -0.019939 0.081265 0.010977 0.382713 0.048090 -0.066926 -0.007690 0.245994 0.132404 0.085549 0.178539 -0.069162 -0.054952 -0.054755 0.00000 2.40502750e+00 -4.80789146e-03 1.26399812e+00 1.99091536e+02 2.13611862e+00 1.63630471e+02 -3.54910704e+00 2.94274851e+00 1.65793981e+02 -8.5999 -0.0005 -0.0004 0.0005 6.1775 11.6565 37.4956 49.4681 65.5733 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4280 49.3388 65.4933 75.4980 103.0418 111.4295 119.3970 136.4324 147.8091 161.3167 182.7911 212.4511 215.1888 218.3772 232.8409 243.8336 265.7615 283.0981 297.5943 303.7016 329.4696 344.0676 354.4473 392.2935 397.1962 414.5170 453.4925 491.9694 516.7700 523.2563 558.7091 585.1931 608.0052 635.4530 644.7065 698.8410 709.7780 725.2168 787.6985 792.8760 816.8743 837.3347 859.6123 872.4996 883.4169 895.0566 908.8823 912.1856 927.0779 943.9241 950.6031 966.2115 982.6662 989.0255 995.4422 1007.1819 1019.9732 1036.2717 1042.5546 1060.4792 1065.4857 1091.0580 1097.7803 1109.3180 1118.4534 1153.9919 1161.4458 1166.8865 1168.7802 1172.0696 1187.4759 1191.0929 1205.1175 1230.2063 1262.4043 1274.2776 1279.8470 1296.5876 1298.2674 1306.7379 1310.3205 1315.2980 1324.5576 1326.4497 1332.4567 1351.2292 1357.3328 1378.0116 1382.3421 1398.2260 1461.7150 1462.6009 1465.0973 1466.5559 1469.8912 1473.2903 1474.4772 1475.8324 1481.2565 1489.4903 1494.6622 1497.5276 1640.2346 1662.1915 2632.4989 2925.2585 2976.9050 2983.1713 2986.7146 2998.0085 2998.7951 3001.4673 3005.3035 3009.3998 3011.8162 3027.1424 3047.0250 3054.2883 3064.6723 3070.3634 3072.4614 3081.5397 3087.1925 3090.8800 3099.6026 3102.3547 3120.5229 3187.9474 3460.1232 3.7529 2.6779 4.7731 2.6963 3.8827 3.7917 4.1921 3.9532 4.0355 3.4385 3.1055 1.3487 2.7348 1.2306 2.3760 1.1039 2.5834 3.5092 3.2601 2.8830 2.8452 3.7601 3.7652 4.1801 2.6309 3.1249 3.1190 3.4788 3.4555 3.4558 1.2810 2.9406 4.1919 3.4867 3.9396 3.5162 3.7924 4.3867 2.3610 1.6807 2.2026 2.8446 2.9669 2.5915 2.1754 2.1564 3.1993 2.3000 1.1927 2.2861 1.4979 1.5617 1.8919 2.2568 1.7529 1.8200 1.8681 2.2365 3.5564 2.7793 2.5004 2.0943 3.7801 2.1719 2.2494 2.8334 1.4212 1.4301 2.1920 1.2443 1.4621 1.5519 1.6129 1.3739 1.3413 1.3232 1.3671 1.2208 1.2831 1.3397 1.4185 1.2448 1.2548 1.3378 1.4509 1.5321 2.5767 1.2116 1.2114 1.2071 1.1116 1.0458 1.0813 1.0588 1.0546 1.0810 1.0678 1.0707 1.0473 1.0916 1.0659 1.0900 11.2605 7.3735 1.0849 1.0690 1.0373 1.0362 1.0370 1.0785 1.0825 1.0593 1.0697 1.0792 1.0675 1.0919 1.0575 1.1030 1.0990 1.0988 1.1023 1.0984 1.1056 1.0989 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