Gaussian 09 GINC-KIMIK2025 CBGUSER 000244321 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.19569999999976 0 1 AuxInfo=1/0/N:25,23,20,19,24,21,22,17,18,13,10,16,9,8,11,12,15,14,7,3,4,6,5,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:46OOO1O1O1O1NCCCC3C3CC3C3C3C3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s3s9;s4s7s11;s10;s1s5s8;s2s6s9;s13;s16;s16;s1;s2;s17;s18;s19;s21s22;s20;s8;s9;s10;s10;s13;s13;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24666.inp" -scrdir="/scratch/" chk=000244321.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 000244321 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 13 13 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 25 25 25 14 19 15 20 11 12 14 15 8 10 12 9 14 26 11 15 27 13 28 29 12 16 30 31 17 18 21 32 22 33 23 34 35 25 36 37 24 38 24 39 40 41 42 43 44 45 46 1.3663 1.4694 1.3606 1.471 1.1907 1.2021 1.2055 1.2096 1.4833 1.4827 1.4078 1.5483 1.539 1.1279 1.5363 1.5116 1.1343 1.5382 1.1166 1.1176 1.5582 1.5046 1.11 1.1111 1.4023 1.4036 1.3978 1.0927 1.397 1.0876 1.5121 1.1055 1.1046 1.5115 1.1039 1.1063 1.398 1.089 1.3989 1.0889 1.0978 1.101 1.0975 1.0877 1.097 1.1001 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 14 15 8 8 10 7 7 7 9 9 14 8 8 8 11 11 15 7 7 7 13 13 28 3 3 9 4 4 7 10 10 10 16 16 30 1 1 5 2 2 6 13 13 17 16 16 21 16 16 22 1 1 1 23 23 34 2 2 2 25 25 36 17 17 24 18 18 24 19 19 19 40 40 41 21 21 22 20 20 20 44 44 45 1 2 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 19 20 10 12 12 9 14 26 14 26 26 11 15 27 15 27 27 13 28 29 28 29 29 9 12 12 7 11 11 16 30 31 30 31 31 5 8 8 6 9 9 17 18 18 21 32 32 22 33 33 23 34 35 34 35 35 25 36 37 36 37 37 24 38 38 24 39 39 40 41 42 41 42 42 22 43 43 44 45 46 45 46 46 118.0725 118.1415 119.0824 113.6013 122.3662 106.1222 108.4804 111.523 110.3224 111.5016 108.8355 106.0534 111.14 110.7972 112.4125 107.2927 109.0643 113.4539 107.6924 107.2471 109.9029 110.3993 107.949 126.677 126.3462 106.9765 125.3786 127.4445 107.0671 112.3914 110.3083 108.6674 110.5503 109.9951 104.6262 123.7811 108.4768 127.7328 123.9606 108.8643 127.1391 120.293 119.9854 119.7208 119.964 120.6538 119.3822 120.0246 120.188 119.7851 109.8189 100.4578 108.3015 113.485 112.8972 111.0596 109.5314 108.4352 100.1604 113.1505 113.5011 111.1709 120.2982 119.6789 120.0229 120.2209 119.8395 119.939 111.8176 111.3764 111.3876 107.2387 107.577 107.2005 119.7713 120.1563 120.0718 111.5412 111.5094 111.6633 107.5042 107.4244 106.9468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 14 20 20 15 15 15 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 7 7 7 14 14 14 26 26 26 7 7 9 9 26 26 8 8 15 15 27 27 8 8 11 11 27 27 7 7 7 28 28 28 29 29 29 3 3 9 9 10 10 30 30 31 31 13 13 18 18 13 13 17 17 16 16 32 32 16 16 33 33 1 1 1 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 17 17 38 38 18 18 39 39 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 14 14 19 19 19 15 15 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 5 8 23 34 35 6 9 25 36 37 9 14 26 9 14 26 13 28 29 13 28 29 4 11 4 11 11 15 27 11 15 27 11 15 27 1 5 1 5 1 5 3 12 3 12 3 12 2 6 2 6 2 6 16 30 31 16 30 31 16 30 31 4 7 4 7 17 18 17 18 17 18 21 32 21 32 22 33 22 33 24 38 24 38 24 39 24 39 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 22 43 22 43 21 43 21 43 0.2641 179.2314 -76.7268 163.4533 46.9708 6.1948 -175.8541 76.3467 -47.5684 -164.0871 160.2513 -81.2079 38.6418 4.5403 123.081 -117.0692 -63.2149 58.6492 174.6084 90.281 -147.8549 -31.8956 179.6569 -3.9228 24.8454 -158.7344 -3.1374 -125.5924 112.9771 -120.4543 117.0907 -4.3399 118.4858 -3.9691 -125.3997 75.1366 -105.9488 -169.0146 9.9001 -46.378 132.5366 -178.8684 0.9691 -57.2255 122.612 62.6715 -117.491 -146.2528 31.6155 95.0498 -87.082 -23.814 154.0543 -62.5301 61.3384 175.4948 176.8461 -59.2854 54.871 57.8785 -178.2531 -64.0966 -2.1578 -178.4814 178.004 1.6805 99.9463 -79.714 -23.7876 156.5521 -138.8359 41.5038 -179.8336 0.2813 -0.1724 179.9425 179.6947 0.2406 0.0324 -179.4217 0.1646 -179.9124 -179.9488 -0.0259 0.1164 -179.5838 179.5727 -0.1275 -50.9164 69.0503 -171.3229 60.6116 -179.4217 -59.7949 -171.8841 -51.9174 67.7094 168.1024 47.8948 -71.6861 -70.793 168.9994 49.4185 57.1031 -63.1045 177.3146 -0.0159 179.7141 -179.9386 -0.2085 -0.1249 -179.8551 179.575 -0.1553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 276 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 16054 LenP2D= 49757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.18D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00103 0.00282 0.00333 0.00415 0.00515 0.00607 0.00643 0.00726 0.00749 0.00815 0.01310 0.01567 0.02059 0.02086 0.02107 0.02110 0.02111 0.02117 0.02120 0.02137 0.02188 0.02311 0.02378 0.02787 0.04113 0.04179 0.04331 0.04560 0.04738 0.05009 0.05132 0.05142 0.05184 0.05516 0.05544 0.05616 0.05672 0.05711 0.05789 0.05819 0.05884 0.05944 0.06315 0.07008 0.09372 0.09529 0.11568 0.11650 0.12400 0.13009 0.13348 0.13721 0.13742 0.14931 0.15484 0.15911 0.15985 0.15998 0.16000 0.16002 0.16003 0.16009 0.16016 0.16061 0.16086 0.19658 0.21515 0.21908 0.21997 0.22018 0.22209 0.23490 0.23920 0.23991 0.24534 0.24860 0.24919 0.24986 0.25039 0.25124 0.25411 0.25654 0.26072 0.26727 0.27693 0.28019 0.28342 0.29080 0.30242 0.30757 0.30925 0.31092 0.31235 0.31669 0.31868 0.32014 0.32394 0.32570 0.32832 0.33002 0.33084 0.33185 0.33265 0.33587 0.33663 0.33698 0.33935 0.33967 0.34020 0.34467 0.34917 0.34944 0.35005 0.35091 0.35223 0.35730 0.37169 0.40000 0.41486 0.41752 0.41761 0.44757 0.45696 0.45870 0.47128 0.52125 0.53004 0.82761 1.00753 1.02634 1.07238 RFO step: Lambda=-8.76914366D-10. 1 2 0.00069817 0.00000011 0.00000006 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.62331 2.84339 2.60697 2.83846 2.34639 2.37522 2.36382 2.37362 2.80715 2.77978 2.62997 2.91918 2.91480 2.08686 2.93713 2.87869 2.09023 2.94607 2.09000 2.08733 2.90880 2.87541 2.09005 2.09194 2.68153 2.68173 2.67203 2.07339 2.66801 2.07431 2.89096 2.08081 2.08601 2.89113 2.08659 2.08063 2.67057 2.07075 2.67305 2.07091 2.08507 2.08357 2.08921 2.07074 2.08948 2.08412 2.08414 2.03747 2.04178 2.14042 2.00667 2.13003 1.84208 1.93362 1.92085 1.94331 1.93212 1.89203 1.83462 1.97030 1.94048 1.95234 1.86019 1.90252 1.97786 1.91169 1.84642 1.90497 1.92510 1.89575 2.21332 2.19072 1.87912 2.21537 2.20840 1.85925 1.97914 1.90519 1.85243 1.93799 1.92463 1.85878 2.17058 1.91912 2.19344 2.17979 1.91892 2.18423 2.11457 2.09877 2.06949 2.10571 2.10087 2.07660 2.11022 2.08583 2.08713 1.92762 1.80330 1.88942 1.96027 1.94871 1.92811 1.92316 1.89219 1.80056 1.95349 1.96027 1.92718 2.09896 2.08713 2.09710 2.09561 2.09278 2.09480 1.93763 1.93665 1.90991 1.90431 1.88787 1.88610 2.08637 2.09908 2.09773 1.91179 1.93325 1.93833 1.89326 1.88835 1.89774 -0.01312 3.13823 -1.47939 2.70397 0.65901 0.11019 -3.00854 1.46304 -0.68029 -2.72404 3.04191 -1.13568 0.95654 0.01640 2.12199 -2.06897 -1.09567 1.03600 3.07622 1.92174 -2.22977 -0.18955 -3.12921 0.03065 0.12770 -2.99563 -0.05509 -2.18769 1.95101 -2.15434 1.99625 -0.14823 2.02281 -0.10980 -2.25428 1.48932 -1.64236 -2.74949 0.40201 -0.62006 2.53145 -3.05946 0.07366 -0.91527 2.21785 1.16257 -1.98749 -2.75939 0.40513 1.45872 -1.65993 -0.59391 2.57061 -1.09319 1.07734 3.07446 3.05459 -1.05807 0.93905 0.97311 -3.13955 -1.14243 -0.05531 3.06811 3.09462 -0.06515 1.63750 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0.00001 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00006 0.00007 0.00008 0.00007 0.00007 0.00007 0.00006 0.00007 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00011 0.00011 0.00011 -0.00002 -0.00003 -0.00008 -0.00009 -0.00008 -0.00032 -0.00032 -0.00032 -0.00024 -0.00024 -0.00024 -0.00026 -0.00031 -0.00023 -0.00035 -0.00040 -0.00032 0.00008 0.00007 0.00015 0.00015 0.00030 0.00033 0.00032 0.00029 0.00031 0.00031 0.00029 0.00032 0.00032 -0.00040 -0.00041 -0.00039 -0.00039 -0.00040 -0.00040 -0.00024 -0.00026 -0.00027 -0.00029 -0.00026 -0.00028 -0.00013 -0.00014 -0.00011 -0.00012 -0.00012 -0.00014 0.00002 0.00001 -0.00001 0.00005 0.00004 0.00002 -0.00001 -0.00002 -0.00004 0.00010 0.00010 0.00012 0.00013 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00009 -0.00010 -0.00010 -0.00009 -0.00010 -0.00010 -0.00009 -0.00011 0.00031 0.00027 0.00028 0.00032 0.00028 0.00029 0.00031 0.00027 0.00028 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.62330 2.84339 2.60696 2.83845 2.34639 2.37522 2.36382 2.37362 2.80715 2.77980 2.62997 2.91918 2.91480 2.08687 2.93715 2.87869 2.09022 2.94610 2.08999 2.08732 2.90880 2.87539 2.09005 2.09194 2.68154 2.68172 2.67202 2.07339 2.66801 2.07431 2.89096 2.08081 2.08601 2.89114 2.08659 2.08063 2.67057 2.07075 2.67305 2.07091 2.08507 2.08357 2.08921 2.07074 2.08948 2.08412 2.08415 2.03746 2.04177 2.14043 2.00666 2.13001 1.84209 1.93362 1.92084 1.94330 1.93211 1.89203 1.83462 1.97028 1.94049 1.95233 1.86021 1.90253 1.97782 1.91170 1.84642 1.90494 1.92509 1.89581 2.21331 2.19072 1.87912 2.21537 2.20840 1.85926 1.97918 1.90517 1.85241 1.93797 1.92464 1.85877 2.17057 1.91912 2.19344 2.17978 1.91892 2.18423 2.11454 2.09879 2.06950 2.10571 2.10085 2.07662 2.11021 2.08583 2.08714 1.92763 1.80329 1.88942 1.96027 1.94871 1.92811 1.92317 1.89220 1.80056 1.95348 1.96027 1.92718 2.09895 2.08713 2.09710 2.09561 2.09278 2.09479 1.93764 1.93665 1.90990 1.90431 1.88787 1.88609 2.08638 2.09909 2.09772 1.91180 1.93326 1.93831 1.89328 1.88833 1.89773 -0.01312 3.13823 -1.47928 2.70407 0.65913 0.11017 -3.00857 1.46296 -0.68037 -2.72411 3.04159 -1.13600 0.95622 0.01615 2.12175 -2.06921 -1.09593 1.03569 3.07599 1.92140 -2.23017 -0.18987 -3.12913 0.03073 0.12785 -2.99547 -0.05480 -2.18737 1.95134 -2.15405 1.99656 -0.14792 2.02310 -0.10947 -2.25395 1.48892 -1.64277 -2.74988 0.40162 -0.62046 2.53104 -3.05970 0.07339 -0.91553 2.21756 1.16231 -1.98778 -2.75952 0.40499 1.45862 -1.66006 -0.59403 2.57048 -1.09317 1.07735 3.07445 3.05464 -1.05803 0.93907 0.97310 -3.13956 -1.14247 -0.05521 3.06821 3.09474 -0.06502 1.63749 -1.47519 -0.51512 2.65538 -2.57122 0.59928 -3.11311 0.03183 0.00005 -3.13819 3.11310 -0.02709 -0.00033 -3.14051 0.00018 -3.14134 3.13847 -0.00305 0.00037 -3.14037 3.14055 -0.00019 -0.97692 1.14396 -3.05948 1.02601 -3.13629 -1.05655 -3.08022 -0.95933 1.12041 3.04134 0.95359 -1.15709 -1.13489 3.06055 0.94987 1.04455 -1.04320 3.12931 -0.00014 3.14010 3.14138 -0.00157 -0.00013 -3.14037 3.14061 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.002911 0.000698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.119238e-09 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 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 13 13 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 25 25 25 14 19 15 20 11 12 14 15 8 10 12 9 14 26 11 15 27 13 28 29 12 16 30 31 17 18 21 32 22 33 23 34 35 25 36 37 24 38 24 39 40 41 42 43 44 45 46 1.3882 1.5047 1.3795 1.502 1.2417 1.2569 1.2509 1.2561 1.4855 1.471 1.3917 1.5448 1.5424 1.1043 1.5543 1.5233 1.1061 1.559 1.106 1.1046 1.5393 1.5216 1.106 1.107 1.419 1.4191 1.414 1.0972 1.4119 1.0977 1.5298 1.1011 1.1039 1.5299 1.1042 1.101 1.4132 1.0958 1.4145 1.0959 1.1034 1.1026 1.1056 1.0958 1.1057 1.1029 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 14 15 8 8 10 7 7 7 9 9 14 8 8 8 11 11 15 7 7 7 13 13 28 3 3 9 4 4 7 10 10 10 16 16 30 1 1 5 2 2 6 13 13 17 16 16 21 16 16 22 1 1 1 23 23 34 2 2 2 25 25 36 17 17 24 18 18 24 19 19 19 40 40 41 21 21 22 20 20 20 44 44 45 1 2 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 19 20 10 12 12 9 14 26 14 26 26 11 15 27 15 27 27 13 28 29 28 29 29 9 12 12 7 11 11 16 30 31 30 31 31 5 8 8 6 9 9 17 18 18 21 32 32 22 33 33 23 34 35 34 35 35 25 36 37 36 37 37 24 38 38 24 39 39 40 41 42 41 42 42 22 43 43 44 45 46 45 46 46 116.7385 116.9855 122.637 114.9736 122.0415 105.5432 110.788 110.0563 111.3435 110.7022 108.4051 105.1162 112.8896 111.1811 111.861 106.5811 109.0066 113.3229 109.5315 105.7919 109.147 110.3001 108.6184 126.8137 125.5189 107.6654 126.9315 126.5322 106.5272 113.3962 109.1593 106.1364 111.0387 110.2732 106.5 124.3652 109.9574 125.6748 124.8927 109.9459 125.1474 121.1562 120.2504 118.5733 120.6485 120.3708 118.9804 120.9069 119.5091 119.5839 110.4442 103.3215 108.2559 112.315 111.6527 110.4726 110.1892 108.4145 103.1648 111.9265 112.3152 110.4195 120.2615 119.5836 120.1549 120.0695 119.9073 120.0232 111.0182 110.9621 109.4295 109.1088 108.1671 108.0655 119.5403 120.2686 120.191 109.5377 110.7669 111.0579 108.476 108.1945 108.7322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 14 14 14 20 20 15 15 15 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 7 7 7 14 14 14 26 26 26 7 7 9 9 26 26 8 8 15 15 27 27 8 8 11 11 27 27 7 7 7 28 28 28 29 29 29 3 3 9 9 10 10 30 30 31 31 13 13 18 18 13 13 17 17 16 16 32 32 16 16 33 33 1 1 1 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 17 17 38 38 18 18 39 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 14 14 19 19 19 15 15 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 5 8 23 34 35 6 9 25 36 37 9 14 26 9 14 26 13 28 29 13 28 29 4 11 4 11 11 15 27 11 15 27 11 15 27 1 5 1 5 1 5 3 12 3 12 3 12 2 6 2 6 2 6 16 30 31 16 30 31 16 30 31 4 7 4 7 17 18 17 18 17 18 21 32 21 32 22 33 22 33 24 38 24 38 24 39 24 39 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 22 43 22 43 21 43 21 -0.7514 179.8076 -84.7629 154.926 37.7588 6.3136 -172.3764 83.8259 -38.9775 -156.0758 174.2886 -65.0696 54.8059 0.9394 121.5812 -118.5433 -62.7774 59.3584 176.2544 110.1079 -127.7563 -10.8604 -179.2904 1.7562 7.3165 -171.6369 -3.1564 -125.3457 111.7848 -123.4343 114.3764 -8.4931 115.8982 -6.291 -129.1605 85.3317 -94.1002 -157.5343 23.0337 -35.5269 145.0411 -175.2944 4.2202 -52.441 127.0735 66.6106 -113.8749 -158.1016 23.2124 83.5787 -95.1072 -34.0288 147.2853 -62.635 61.727 176.1533 175.0152 -60.6228 53.8036 55.7551 -179.8829 -65.4565 -3.1689 175.7899 177.3086 -3.7326 93.8218 -84.521 -29.5148 152.1424 -147.3205 34.3367 -178.3658 1.8258 0.0041 -179.8043 178.3655 -1.5535 -0.0196 -179.9387 0.0097 -179.9864 179.8207 -0.1754 0.0213 -179.9301 179.9403 -0.0111 -55.9674 65.5495 -175.2892 58.7921 -179.691 -60.5297 -176.4774 -54.9605 64.2007 174.2381 54.6212 -66.3122 -65.0427 175.3404 54.407 59.8302 -59.7867 179.2799 -0.0082 179.914 179.9879 -0.0899 -0.0072 -179.9294 179.9442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.19569999999976 AuxInfo=1/0/N:25,23,20,19,24,21,22,17,18,13,10,16,9,8,11,12,15,14,7,3,4,6,5,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:46OOO1O1O1O1NCCCC3C3CC3C3C3C3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s3s9;s4s7s11;s10;s1s5s8;s2s6s9;s13;s16;s16;s1;s2;s17;s18;s19;s21s22;s20;s8;s9;s10;s10;s13;s13;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.492311 0.000000 5.817391 3.371141 0.000000 5.182670 5.650884 2.994949 0.000000 2.269737 4.387220 4.789574 5.122917 0.000000 4.839342 2.270031 3.865444 5.072216 4.741214 0.000000 2.947409 4.695673 3.532408 2.320815 3.342266 3.845049 0.000000 2.359648 3.624213 3.623018 3.570622 2.468297 2.912967 1.483307 0.000000 3.712147 2.337990 2.441953 3.656076 2.865469 2.440496 2.423415 1.548308 0.000000 3.078939 5.970674 4.882488 2.948991 4.293123 4.713827 1.482708 2.556687 3.802248 0.000000 4.667544 3.230225 1.190719 2.480016 3.882803 3.286794 2.386904 2.464318 1.536257 3.785947 0.000000 4.263809 4.591430 2.458657 1.202054 4.106126 4.038188 1.407753 2.419508 2.487152 2.532777 1.558193 0.000000 3.817447 6.140329 5.474039 3.811925 5.278464 4.390177 2.525886 3.154751 4.329912 1.538231 4.433967 3.396449 0.000000 1.366292 4.361800 4.649234 4.552324 1.205529 4.122043 2.452712 1.538967 2.533926 3.236852 3.565156 3.503565 4.110803 0.000000 4.581271 1.360587 3.064954 4.711807 3.957014 1.209597 3.554412 2.523975 1.511629 4.721244 2.532969 3.607079 4.789733 3.581895 0.000000 5.075489 6.085157 5.076234 3.510287 6.153996 4.249852 3.055826 3.786094 4.514425 2.528521 4.260717 3.320257 1.504641 5.066460 4.761036 0.000000 5.475039 5.184126 4.556408 3.873325 6.223961 3.248699 3.435663 3.756394 4.081010 3.451406 3.898329 3.470670 2.521685 5.220919 3.927558 1.402274 0.000000 6.169936 7.253791 5.732661 3.684634 7.239413 5.524055 3.958740 4.970714 5.628185 3.267868 5.071964 3.942186 2.518907 6.191314 5.976489 1.403570 2.426506 0.000000 1.469424 6.574790 7.037856 6.403716 2.743946 6.157732 4.292783 3.751783 4.953260 4.318763 5.935438 5.555746 5.112137 2.432185 5.832038 6.456123 6.926027 7.482966 0.000000 6.684924 1.470960 4.491040 6.860155 5.731214 2.748605 5.971627 4.889378 3.727872 7.142379 4.511796 5.852927 7.072996 5.667609 2.429572 6.877422 5.777058 8.047034 7.748739 0.000000 6.811653 5.685780 4.783965 4.351612 7.353285 3.937206 4.534599 4.920983 4.920780 4.653422 4.452159 4.192165 3.804836 6.437262 4.608458 2.424470 1.397770 2.796264 8.272888 6.078010 0.000000 7.379174 7.614413 5.910233 4.182832 8.226585 5.949800 4.940099 5.896496 6.258945 4.518343 5.504454 4.587132 3.802988 7.243020 6.438917 2.425673 2.797816 1.397006 8.742062 8.259510 2.419422 0.000000 2.439766 6.524546 7.668610 7.516851 3.147065 6.281506 5.312784 4.405683 5.387391 5.499723 6.623532 6.538143 6.068808 3.095247 5.979564 7.357752 7.613711 8.518828 1.512134 7.526679 8.949695 9.728243 0.000000 7.659934 6.919296 5.475003 4.495132 8.280660 5.284608 5.185567 5.879427 5.957038 5.093221 5.232970 4.700343 4.308081 7.353225 5.853057 2.803451 2.424844 2.424040 9.094695 7.372353 1.398008 1.398928 9.923418 0.000000 7.645204 2.436163 4.371948 6.827663 6.784360 3.191180 6.391278 5.583249 4.346345 7.532441 4.669123 5.998311 7.355211 6.617966 3.084755 6.846959 5.606284 7.852154 8.838921 1.511474 5.551888 7.807178 8.782245 6.750117 0.000000 2.523403 3.767752 4.337519 4.259657 3.224742 2.449749 2.167940 1.127908 2.224771 2.740254 3.233314 3.170511 2.770694 2.182067 2.534070 3.453575 3.311870 4.788589 3.942448 4.791657 4.578639 5.734427 4.411291 5.651786 5.496627 0.000000 3.858720 2.381868 2.795653 4.313002 2.332630 3.280698 3.149310 2.220587 1.134288 4.555753 2.163945 3.210200 5.277819 2.516586 2.166039 5.590487 5.214299 6.673498 4.851843 3.845947 6.032492 7.325533 5.156115 7.045638 4.667245 3.017543 0.000000 2.376680 6.410219 5.637484 3.846603 3.975305 5.265409 2.109837 2.800729 4.241120 1.116569 4.491145 3.364717 2.186841 2.932668 5.219204 3.487409 4.401655 4.230025 3.408729 7.617129 5.677202 5.544623 4.691171 6.160858 8.188085 2.969189 4.808359 0.000000 3.995674 6.732168 5.098803 2.574664 5.030231 5.568608 2.104809 3.464296 4.508247 1.117648 4.135821 2.644070 2.194033 4.100859 5.521900 2.781693 3.885040 3.022921 5.097025 7.932831 4.877737 4.224111 6.396063 5.020460 8.191252 3.791961 5.225014 1.806935 0.000000 3.425368 5.660032 5.636417 4.516127 4.973628 3.796432 2.809609 2.875337 4.093555 2.187144 4.558937 3.843063 1.110042 3.779457 4.321789 2.160724 2.647965 3.408060 4.731685 6.495203 4.029528 4.563832 5.456794 4.813905 6.919177 2.140463 5.019387 2.525097 3.116324 0.000000 4.308050 7.214177 6.540071 4.610510 6.049174 5.406334 3.461663 4.130758 5.400147 2.166727 5.503951 4.358753 1.111074 4.870798 5.863168 2.154465 3.343290 2.711911 5.416751 8.117097 4.511070 4.067086 6.424543 4.803009 8.408461 3.708926 6.303914 2.471712 2.540864 1.757710 0.000000 4.978964 4.352807 4.410748 4.279571 5.637334 2.255055 3.346333 3.217191 3.482809 3.596134 3.681733 3.580249 2.741987 4.664496 3.081918 2.173193 1.092687 3.422170 6.423935 4.894086 2.155560 3.890433 6.932005 3.409886 4.904368 2.591113 4.596352 4.393703 4.285398 2.436588 3.664595 0.000000 6.252386 8.045797 6.396781 3.958743 7.483226 6.372060 4.241531 5.397856 6.228851 3.262659 5.675772 4.352726 2.726733 6.431889 6.751568 2.165177 3.414068 1.087577 7.445051 8.933509 3.883808 2.154976 8.598637 3.407491 8.824271 5.286951 7.205414 4.069791 2.767190 3.753154 2.561943 4.325226 0.000000 1.992766 7.415902 7.719500 6.707593 3.755270 6.723763 4.637391 4.329554 5.694612 4.296043 6.573096 5.972713 4.974293 3.240090 6.546107 6.422087 7.064546 7.353491 1.105526 8.558863 8.441277 8.682980 2.200253 9.167901 9.585713 4.376833 5.745272 3.249856 5.003979 4.656333 5.049598 6.662153 7.188604 0.000000 2.097314 6.818188 6.961690 6.313712 2.565266 6.674449 4.437276 4.060260 5.100462 4.606157 5.929816 5.549083 5.655732 2.622146 6.175134 6.932076 7.437279 7.865335 1.104600 8.092329 8.732335 9.097249 2.192361 9.488160 9.162721 4.519525 4.831335 3.727056 5.217812 5.436784 6.002764 7.000761 7.779737 1.822073 0.000000 6.515934 2.099824 5.222155 7.266897 5.865878 2.547014 6.111566 4.926481 4.054156 7.126611 5.037661 6.209419 6.883662 5.674722 2.626967 6.775899 5.671584 8.023873 7.556423 1.103884 6.075490 8.308252 7.217916 7.438430 2.194320 4.589654 4.286344 7.534379 8.010571 6.168576 7.861938 4.686915 8.906401 8.301214 8.038312 0.000000 7.174033 1.990435 5.013282 7.567350 5.945352 3.750468 6.679520 5.538854 4.312138 7.924544 5.126342 6.552186 7.984835 6.094089 3.234852 7.872461 6.824294 9.044076 8.098230 1.106327 7.143233 9.280688 7.754117 8.413679 2.200485 5.554524 4.143586 8.322398 8.712929 7.399297 9.032913 5.941616 9.899217 8.991143 8.361818 1.823358 0.000000 7.338018 5.351415 4.819040 5.024939 7.675974 3.724130 5.165653 5.313758 5.051834 5.490557 4.662860 4.752642 4.675787 6.844957 4.451031 3.409595 2.155687 3.885242 8.802586 5.506537 1.088980 3.407303 9.339199 2.159574 4.799321 4.940553 6.117909 6.482863 5.806948 4.717279 5.443366 2.473082 4.972786 9.063372 9.276625 5.515636 6.576540 0.000000 8.257254 8.618279 6.679471 4.758963 9.116840 7.020492 5.788344 6.856240 7.219888 5.285323 6.352625 5.359899 4.674063 8.152416 7.469426 3.411702 3.886650 2.156610 9.575873 9.272541 3.406462 1.088851 10.635537 2.159400 8.754524 6.754841 8.254859 6.275128 4.808046 5.517431 4.782083 4.979259 2.479040 9.461637 9.880619 9.358736 10.281860 4.307277 0.000000 2.649828 6.415473 7.843305 7.732734 3.709909 5.910149 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2.350543 2.460537 1.554260 3.766368 0.000000 4.421375 4.553676 2.476254 1.256912 4.037613 4.158781 1.391720 2.426773 2.497417 2.504587 1.539273 0.000000 3.643021 6.480947 5.723785 3.989231 5.118541 4.796732 2.531831 3.213147 4.504824 1.558993 4.620053 3.548518 0.000000 1.388194 4.522288 4.756316 4.635471 1.250880 4.070358 2.492425 1.542445 2.549478 3.177367 3.605322 3.527549 3.965016 0.000000 4.542609 1.379550 3.079721 4.803798 4.050341 1.256063 3.573430 2.556838 1.523336 4.868005 2.549413 3.653884 5.131831 3.602847 0.000000 4.905395 6.427794 5.488489 3.875046 6.110415 4.620750 3.094984 3.842551 4.760634 2.574807 4.591433 3.626551 1.521600 4.983494 5.114885 0.000000 5.200309 5.554326 5.052037 4.247947 6.219191 3.592311 3.418989 3.756820 4.342144 3.466692 4.285484 3.781710 2.561837 5.109735 4.290504 1.419003 0.000000 6.130534 7.566026 6.177556 4.133822 7.258544 5.870259 4.071787 5.078618 5.900921 3.371848 5.436454 4.306860 2.550448 6.195652 6.317336 1.419111 2.440020 0.000000 1.504656 6.702621 7.210403 6.658538 2.788709 6.016919 4.483984 3.810596 4.979113 4.431787 6.044858 5.717798 4.903181 2.463862 5.806785 6.276226 6.661651 7.433480 0.000000 6.781834 1.502048 4.324404 6.816944 6.036672 2.799674 5.985041 4.997245 3.781805 7.300735 4.444113 5.815170 7.464436 5.848691 2.457609 7.221517 6.132658 8.334268 7.887295 0.000000 6.577373 6.025845 5.385190 4.810044 7.421836 4.193057 4.549280 4.935377 5.207959 4.691817 4.909641 4.561325 3.861286 6.379201 4.937978 2.461410 1.413975 2.818698 8.052391 6.359716 0.000000 7.335081 7.920955 6.454465 4.709693 8.312393 6.258574 5.058641 6.003973 6.565701 4.621728 5.942242 5.005954 3.853741 7.278474 6.775982 2.462813 2.823198 1.411851 8.701463 8.505547 2.443189 0.000000 2.492475 6.693061 7.839689 7.780073 3.342841 6.140052 5.532702 4.525795 5.442211 5.697125 6.746309 6.715916 6.004247 3.219026 5.969597 7.260536 7.408802 8.526571 1.529830 7.712597 8.754186 9.718568 0.000000 7.530915 7.230868 6.090675 5.024259 8.388328 5.544638 5.262709 5.947819 6.268405 5.171079 5.710781 5.121158 4.370784 7.361647 6.178139 2.849522 2.451630 2.448564 8.977590 7.604702 1.413206 1.414518 9.823685 0.000000 7.735828 2.486564 4.190219 6.735136 7.052765 3.377760 6.367775 5.677249 4.428135 7.658657 4.606375 5.937424 7.766676 6.779007 3.201257 7.237255 6.058245 8.162259 8.972709 1.529923 5.953218 8.087783 8.967602 7.056947 0.000000 2.483549 3.880659 4.326768 4.298465 3.277702 2.415328 2.133386 1.104320 2.193610 2.862134 3.185963 3.151134 2.901878 2.162006 2.558068 3.439448 3.163758 4.808439 3.956533 4.915445 4.401372 5.700767 4.512722 5.537595 5.598569 0.000000 3.879384 2.463660 2.847441 4.310418 2.394701 3.278811 3.113630 2.201018 1.106100 4.497621 2.149508 3.161527 5.353195 2.544757 2.154418 5.770176 5.432240 6.895600 4.879445 3.957515 6.312514 7.609596 5.220785 7.354951 4.796536 2.987939 0.000000 2.668359 6.570651 5.587786 3.736864 3.741035 5.520602 2.115385 2.881287 4.251434 1.105981 4.412965 3.261265 2.187398 2.885534 5.387629 3.511313 4.420266 4.293965 3.617463 7.844596 5.713632 5.615653 5.012977 6.221781 8.369138 3.222413 4.710561 0.000000 4.244756 6.711876 4.989016 2.444490 4.871465 5.682345 2.065983 3.459340 4.456294 1.104570 4.010342 2.521594 2.201225 4.086154 5.557364 2.807031 3.856836 3.137703 5.356922 7.927612 4.871311 4.323331 6.691231 5.068639 8.125982 3.837930 5.104297 1.795359 0.000000 3.023129 6.131789 5.948292 4.704393 4.784222 4.311223 2.801975 2.935070 4.313904 2.187576 4.791655 4.005237 1.106004 3.550156 4.763085 2.178721 2.719535 3.426608 4.296139 7.049986 4.113659 4.612185 5.214689 4.890076 7.517277 2.335121 5.127303 2.516378 3.105359 0.000000 4.137562 7.568695 6.728085 4.692748 5.808513 5.866562 3.437977 4.181962 5.543242 2.148306 5.629559 4.434708 1.107008 4.690941 6.219653 2.169799 3.412000 2.709926 5.171746 8.558193 4.592394 4.096981 6.362788 4.870056 8.866819 3.897621 6.329409 2.424960 2.520070 1.773184 0.000000 4.595012 4.768382 4.855267 4.564171 5.597261 2.641115 3.270754 3.159974 3.713116 3.581681 4.016424 3.808921 2.783988 4.485307 3.467168 2.189004 1.097193 3.441569 6.059884 5.322789 2.169447 3.920245 6.635103 3.437731 5.451937 2.375208 4.780649 4.399912 4.223779 2.530879 3.752346 0.000000 6.304398 8.351275 6.785908 4.363765 7.491777 6.736077 4.394484 5.540778 6.493350 3.399707 6.000402 4.689626 2.750055 6.469460 7.092185 2.180212 3.436269 1.097677 7.477603 9.225148 3.916362 2.174499 8.693425 3.440326 9.115425 5.378745 7.409626 4.153384 2.959846 3.750537 2.514265 4.353190 0.000000 2.059115 7.577752 7.936625 7.033940 3.779263 6.638327 4.888388 4.432612 5.763348 4.499187 6.729397 6.198759 4.776080 3.281753 6.572804 6.234205 6.779792 7.302614 1.101119 8.727683 8.192705 8.629794 2.198196 9.025817 9.750835 4.442778 5.798364 3.594170 5.385265 4.189331 4.814098 6.279243 7.235140 0.000000 2.126766 6.906287 7.123380 6.529806 2.482425 6.526313 4.580755 4.064994 5.090676 4.597931 6.014502 5.670313 5.374978 2.589735 6.120523 6.751184 7.210105 7.824505 1.103867 8.199547 8.580077 9.101971 2.192057 9.441372 9.268197 4.481178 4.820319 3.705507 5.380980 4.950489 5.637254 6.674109 7.796583 1.811420 0.000000 6.579559 2.126773 5.049819 7.232953 6.174734 2.486207 6.119815 5.020057 4.073725 7.314995 4.951548 6.169331 7.278374 5.839523 2.596367 7.056528 5.907690 8.240585 7.670549 1.104174 6.178764 8.439958 7.386855 7.507496 2.195788 4.709080 4.364383 7.830636 8.042230 6.735455 8.341829 4.999687 9.156139 8.447915 8.121238 0.000000 7.344020 2.054678 4.907073 7.572865 6.351480 3.781551 6.757257 5.705606 4.422002 8.117361 5.120400 6.567441 8.386104 6.357551 3.275484 8.235579 7.193288 9.362963 8.313311 1.101021 7.453056 9.566658 8.008832 8.686571 2.198205 5.723039 4.336415 8.579533 8.750751 7.945765 9.473522 6.364383 10.223721 9.225781 8.555174 1.811008 0.000000 7.046492 5.690968 5.448766 5.454669 7.758431 3.904678 5.150692 5.292892 5.324293 5.512576 5.121149 5.092298 4.735134 6.766205 4.750596 3.449422 2.174849 3.914466 8.528025 5.777998 1.095793 3.438841 9.072245 2.180308 5.250053 4.704325 6.407595 6.510789 5.777466 4.813132 5.538954 2.486574 5.012137 8.754692 9.088106 5.552748 6.875233 0.000000 8.272856 8.911796 7.225771 5.296725 9.227741 7.325696 5.937200 6.987895 7.536688 5.407732 6.794691 5.788448 4.725945 8.225539 7.802863 3.452414 3.919068 2.176502 9.597659 9.494359 3.437827 1.095880 10.679235 2.180147 8.993518 6.745666 8.555760 6.359089 4.942379 5.561165 4.800024 5.016125 2.500181 9.474679 9.952500 9.468545 10.548791 4.347303 0.000000 2.726036 6.696920 8.089451 8.071665 4.014976 5.852970 5.733512 4.652921 5.612519 5.849524 6.982904 6.973099 5.872199 3.613446 5.900822 7.045775 7.091324 8.354745 2.183722 7.561547 8.408781 9.498949 1.103373 9.526963 8.807723 4.373661 5.555411 5.279452 6.908069 4.947375 6.231677 6.264368 8.593778 2.550292 3.108889 7.088099 7.921841 8.672028 10.487255 0.000000 2.801415 5.992090 7.341664 7.665616 2.869091 5.785510 5.505270 4.348775 4.973779 5.944151 6.343255 6.542704 6.387977 3.039624 5.454703 7.533226 7.539849 8.836475 2.182414 7.012241 8.825315 9.956298 1.102578 9.955423 8.334034 4.458667 4.581556 5.365383 6.920171 5.628593 6.897248 6.701385 9.086527 3.111598 2.517140 6.762692 7.197398 9.052536 10.944554 1.797114 0.000000 3.446223 7.707934 8.835769 8.699838 4.157984 7.236673 6.502736 5.575262 6.482366 6.569217 7.754159 7.682227 6.901225 4.197428 7.044213 8.222988 8.446798 9.446085 2.165150 8.717916 9.807939 10.680545 1.105562 10.847029 10.010264 5.600098 6.183852 5.779203 7.517715 6.139785 7.146525 7.700080 9.535863 2.538124 2.553643 8.392977 8.947707 10.150274 11.614126 1.788958 1.787165 0.000000 8.578607 7.798697 6.639954 5.786958 9.347751 6.218998 6.243431 6.900819 7.071339 6.228384 6.431263 5.963929 5.466527 8.354770 6.863312 3.945310 3.445463 3.442288 10.038165 8.020833 2.181522 2.181872 10.847457 1.095789 7.288758 6.498425 8.149142 7.292108 6.071089 5.967239 5.945742 4.340972 4.345321 10.107964 10.498096 7.950390 9.094366 2.516006 2.513897 10.530989 10.941744 11.883805 0.000000 8.675401 3.441459 5.261297 7.791413 8.052029 4.200951 7.423102 6.697216 5.492787 8.678679 5.708491 7.017972 8.687509 7.774077 4.188712 8.091698 6.835741 8.992698 9.887986 2.166729 6.602380 8.820000 9.782453 7.688994 1.105707 6.532167 5.836700 9.397117 9.159670 8.394875 9.776830 6.228185 9.985462 10.659337 10.229789 2.565100 2.535449 5.774636 9.705121 9.554293 9.137098 10.810425 7.809883 0.000000 8.067058 2.705156 3.719603 6.488408 7.124529 4.034218 6.443750 5.896852 4.506285 7.799072 4.403630 5.804961 8.090890 6.980791 3.571280 7.566605 6.494001 8.400564 9.289872 2.180255 6.370483 8.308405 9.376743 7.349548 1.102870 6.011430 4.758184 8.516851 8.154321 7.958066 9.192157 5.993488 9.304142 10.106987 9.462801 3.108436 2.552408 5.759773 9.153086 9.335902 8.696641 10.404936 7.555428 1.792154 0.000000 7.439835 2.803013 3.992026 6.182089 7.026423 2.919448 5.858145 5.311693 4.239884 7.045610 4.295017 5.442671 7.017698 6.577069 3.027752 6.347400 5.115015 7.214165 8.775065 2.183930 4.897147 7.064751 8.894190 5.988239 1.102880 5.126593 4.845938 7.842786 7.478329 6.823962 8.100999 4.595050 8.203076 9.460372 9.130437 2.519916 3.112689 4.162796 7.965886 8.678510 8.378771 9.972393 6.202685 1.788985 1.792737 0.000000 0.2210993 0.1868534 0.1294153 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= 279 279 280 280 280 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 15942 LenP2D= 49107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.03D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 278 278 278 278 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1202.52835282191 -1202.67301592311 -0.144663101207 -1202.81576728414 -0.142751361027 -1201.94529802952 0.870469254619 -1203.03003650971 -1.084738480190 -1203.08653771200 -0.056501202292 -1203.09454163732 -0.008003925315 -1203.09561104925 -0.001069411931 -1203.09569137140 -0.000080322154 -1203.09570436968 -0.000012998277 -1203.09548122198 0.000223147702 -1203.09548223400 -0.000001012016 -1203.09548193078 0.000000303219 -1203.09548246749 -0.000000536717 -1203.09548251635 -0.000000048853 -1203.09548251898 -0.000000002630 -1203.09548251966 -0.000000000683 -1203.09548251976 -0.000000000098 -1203.09548251971 0.000000000048 -1203.09548252 19 1.198721034489e+03 -7.441284801534e+03 2.724623037260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21791750e+00 8.00027450e-01 1.96133652e+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 46 8 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 -0.016245029 0.001086471 0.010477941 0.011048342 0.001527671 -0.015318740 -0.007235514 -0.063134848 -0.054470497 -0.063548028 0.008719679 -0.048202028 0.054735862 -0.007187429 -0.043136311 -0.039992096 -0.005880762 0.056251350 -0.004777846 -0.010722680 0.012472125 0.002063482 -0.003068199 0.000981551 0.014913405 0.010715939 0.000457487 0.005636049 0.017534968 -0.013532120 0.001313076 0.063708668 0.050524657 0.057785611 -0.001547591 0.040153986 0.001365415 0.002676980 0.011619899 -0.046392001 -0.006271879 0.034653660 0.034254783 0.012373122 -0.045031438 0.003508536 0.006480196 0.005860534 0.007168892 -0.002013435 0.003161755 -0.001652557 0.002251765 -0.001160735 -0.005525303 0.010562278 0.000104979 0.011654351 -0.001553537 -0.000681118 0.002100513 -0.010681395 0.000661277 -0.009414865 0.003312826 -0.004302284 0.011205691 -0.003789635 0.003033178 -0.005569593 -0.007801506 -0.001922552 -0.009771257 -0.007496772 -0.001646193 0.001891004 0.002074191 -0.013626334 -0.014371724 -0.002084501 0.008226797 -0.005086020 -0.005594496 -0.002048740 0.005726279 -0.004247679 0.004239580 -0.000428705 0.000183934 -0.002505858 0.001731748 0.000941034 -0.004333659 0.001063225 0.000242514 0.001467934 -0.001591358 0.006279742 -0.000433346 0.007125468 0.003332393 -0.001573598 0.001845331 0.002030608 0.001168783 0.000369917 -0.002576808 0.001111553 -0.002865814 -0.005133083 0.005601375 0.001384763 -0.004651109 0.000668029 -0.004572114 0.000741807 -0.001718960 -0.003572790 0.000323665 0.003848203 0.000163381 -0.000319135 -0.002268364 0.001821506 0.005082040 0.000176442 -0.003482406 -0.004164023 -0.001134255 0.002540686 -0.004273501 0.002800061 0.002783440 0.000445841 -0.002956694 -0.001105731 0.001565672 0.002280689 0.063708668 0.018180511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1203.12173709500 -1203.12177246378 -0.000035368774 -1203.12196123942 -0.000188775644 -1203.12195756375 0.000003675669 -1203.12196247686 -0.000004913111 -1203.12196238552 0.000000091346 -1203.12196258489 -0.000000199372 -1203.12196260881 -0.000000023921 -1203.12196261052 -0.000000001708 -1203.12196261068 -0.000000000161 -1203.12196261072 -0.000000000040 -1203.12196261 11 1.197468171589e+03 -7.351880374061e+03 2.680626822194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834135 -18.822302 -18.790815 -18.789874 -18.780163 -18.751882 -14.061099 -10.055213 -10.050993 -10.019005 -10.012683 -9.985830 -9.978195 -9.967154 -9.953419 -9.948850 -9.913271 -9.913013 -9.911404 -9.901935 -9.901084 -9.900997 -9.900700 -9.898763 -9.898499 -1.035624 -1.026332 -0.991533 -0.960887 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0.207648 0.209887 0.214302 0.219068 0.227169 0.236526 0.241063 0.243884 0.251020 0.254868 0.260104 0.262347 0.267317 0.271938 0.276830 0.283290 0.285478 0.288733 0.296646 0.299082 0.306291 0.309561 0.312358 0.323281 0.332148 0.337812 0.346618 0.350521 0.358699 0.361877 0.364131 0.369835 0.372198 0.380144 0.383357 0.392678 0.394720 0.400516 0.410583 0.412355 0.422256 0.430435 0.432501 0.437195 0.439028 0.444410 0.452035 0.468395 0.472391 0.484136 0.491355 0.494311 0.496576 0.499673 0.510077 0.517024 0.528793 0.537987 0.551495 0.562156 0.577130 0.584514 0.603875 0.621205 0.623080 0.628879 0.649150 0.662695 0.675528 0.685303 0.701687 0.721571 0.724861 0.738560 0.748443 0.765446 0.768570 0.771797 0.783090 0.790477 0.803953 0.820449 0.824822 0.837607 0.845391 0.854983 0.865482 0.874404 0.883489 0.890408 0.913074 0.919962 0.926388 0.933647 0.940939 0.947787 0.979928 0.990185 0.995122 1.010009 1.019534 1.022039 1.033112 1.057003 1.060183 1.067257 1.074675 1.082046 1.089705 1.107130 1.110993 1.112122 1.124906 1.134694 1.159321 1.160485 1.176601 1.197407 1.213690 1.233707 1.255433 1.271463 1.331759 1.361566 1.385903 1.396415 1.442305 1.515556 1.552588 1.642381 1.650808 1.697182 1.721688 1.743040 1.771385 22.306449 22.332888 22.408289 22.464951 22.470050 22.483361 22.527365 22.546178 22.565616 22.578575 22.597140 22.606046 22.617310 22.645901 22.663542 22.675502 22.685659 22.787917 31.487375 41.485916 41.494705 41.513639 41.531443 41.549698 41.552637 29.115446 29.115265 29.116309 29.116787 29.116875 29.117225 22.045649 15.956116 15.956607 15.954748 15.955541 15.956205 15.959541 15.959535 15.953185 15.957925 15.956788 15.955463 15.956735 15.955875 15.954454 15.956372 15.956197 15.956737 15.954533 2.483047 2.483785 2.601079 2.546706 2.805744 2.810710 2.077143 1.483900 1.598140 1.563604 1.526514 1.571722 1.668776 1.602638 1.624467 1.630723 1.659388 1.584814 1.617275 1.429610 1.667867 1.528047 1.611675 1.499856 1.445170 1.429515 1.257701 1.357948 1.199050 1.927318 1.674033 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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 1.13242 0.85924 0.95184 0.90489 1.19148 1.05830 1.16024 0.40372 0.24443 0.35730 1.13242 0.85923 0.95413 0.89965 1.17305 1.02584 1.21300 0.36865 0.20758 0.40586 1.13259 0.85905 0.98857 0.84880 1.19598 1.08075 1.07690 0.38028 0.25552 0.29242 1.13255 0.85912 0.97978 0.85650 1.05679 1.22282 1.08687 0.28480 0.41075 0.31254 1.13254 0.85913 0.97836 0.85347 1.06575 1.22144 1.08692 0.27084 0.42019 0.32676 1.13253 0.85915 0.97451 0.86003 1.08202 1.24597 1.04910 0.35718 0.43377 0.25346 1.15923 0.83102 0.82404 0.70377 0.99612 1.04061 1.02870 0.19965 0.21612 0.15836 1.17428 0.81395 0.72466 0.67358 0.81031 0.86718 0.94255 0.02461 0.04940 0.13562 1.17419 0.81393 0.71749 0.69193 0.94556 0.85766 0.87685 0.17183 0.05580 0.05677 1.17432 0.81418 0.73421 0.63809 0.88247 0.83417 0.91911 0.13585 0.11748 0.10420 1.17467 0.81375 0.79518 0.40139 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0.21548 0.18242 1.17442 0.81417 0.75531 0.53578 0.90627 0.92012 0.77588 0.06672 0.08316 0.20823 1.17422 0.81441 0.72774 0.67834 0.89579 0.89333 0.93251 0.16633 0.16275 0.21288 0.50713 0.19096 0.49512 0.16185 0.51345 0.25427 0.50679 0.22877 0.51318 0.25293 0.51122 0.26718 0.51424 0.23769 0.51650 0.25770 0.51543 0.25574 0.51018 0.24958 0.51061 0.25556 0.51542 0.25488 0.51603 0.25452 0.51621 0.25991 0.50807 0.25975 0.50827 0.24041 0.50611 0.26913 0.51598 0.25716 0.50659 0.27595 0.50690 0.24775 0.50844 0.24601 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 O 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 -0.263862 -0.239414 -0.110861 -0.202519 -0.215401 -0.247721 -0.157618 -0.216138 -0.362005 -0.354086 0.049395 0.117157 -0.590190 0.254528 0.261182 0.518252 -0.389781 -0.396298 -0.265332 -0.264526 -0.246218 -0.220856 -0.659745 -0.240060 -0.658306 0.301914 0.343034 0.232278 0.264432 0.233886 0.221595 0.248078 0.225802 0.228831 0.240238 0.233822 0.229692 0.229448 0.223883 0.232183 0.251323 0.224759 0.226869 0.217461 0.245344 0.245552 0.00000 1.16367566e+00 9.75990979e-01 2.10766253e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9578 2.4807 5.3571 6.6031 -135.5589 -114.5210 -165.7789 -0.1529 7.5133 0.4172 3.0607 24.0986 -27.1593 -0.1529 7.5133 0.4172 -158.7796 -2.5581 -36.1315 15.5491 -3.8585 7.2332 -16.9889 22.4583 22.9329 18.1724 -5498.3449 -3956.3390 -1690.7499 -111.6443 213.5653 -159.7829 -196.0422 17.1694 -220.5955 -1404.3047 -1297.4447 -1044.4428 -20.1797 120.8988 -5.5696 0 -1203.1219626 8.667E-9 2.929E-6 2.275547,17.916751,-20.1922979,-0.1136486,5.5859621,0.3101547 C01 [X(C18H21N1O6)] 1.1636757 0.975991 2.1076625 @ 0.000001051 0.000000200 -0.000004288 -0.000001296 -0.000000427 0.000000574 -0.000002773 0.000000045 0.000001784 -0.000004604 -0.000000232 0.000000569 0.000000336 0.000000284 -0.000004017 0.000000360 0.000000990 0.000000318 0.000001919 -0.000002853 0.000001175 -0.000002156 0.000004400 -0.000004682 0.000002160 -0.000001203 0.000000874 0.000000528 0.000009013 -0.000008403 -0.000005202 -0.000003597 -0.000003179 -0.000000596 -0.000003711 0.000001802 -0.000002856 -0.000007626 0.000005368 -0.000001286 -0.000001658 -0.000000375 -0.000000432 -0.000002390 -0.000001822 -0.000004379 0.000007664 0.000000872 0.000001377 -0.000005723 0.000004138 0.000002237 -0.000000045 0.000003930 0.000002775 0.000000446 -0.000004540 -0.000002144 0.000002844 -0.000000692 0.000002926 0.000001124 0.000004996 0.000000678 -0.000000070 0.000005939 -0.000000059 -0.000000061 -0.000005780 0.000000143 0.000001545 0.000004704 0.000002552 -0.000002587 -0.000001231 0.000001646 -0.000000848 -0.000000327 -0.000001664 -0.000000167 -0.000001341 -0.000001463 -0.000001169 0.000003146 -0.000000006 -0.000003373 0.000002609 0.000002408 0.000000692 -0.000001190 0.000001789 0.000001438 0.000000177 0.000001382 0.000002594 0.000001916 -0.000000142 -0.000000456 0.000003457 0.000000946 0.000000002 -0.000004120 -0.000000353 -0.000000127 -0.000004988 0.000002081 -0.000000858 -0.000000032 -0.000000307 0.000001152 -0.000002681 0.000000982 0.000000817 0.000003970 -0.000000380 -0.000000471 0.000006048 0.000003176 0.000001453 -0.000004646 0.000001367 0.000000090 -0.000005501 0.000002274 0.000000888 -0.000007225 -0.000000125 0.000000742 0.000006444 -0.000001995 0.000001296 0.000003418 -0.000001632 -0.000001027 0.000001509 -0.000001242 0.000000959 0.000001322 326.19569999999976 AuxInfo=1/0/N:25,23,20,19,24,21,22,17,18,13,10,16,9,8,11,12,15,14,7,3,4,6,5,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:46OOO1O1O1O1NCCCC3C3CC3C3C3C3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s3s9;s4s7s11;s10;s1s5s8;s2s6s9;s13;s16;s16;s1;s2;s17;s18;s19;s21s22;s20;s8;s9;s10;s10;s13;s13;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000244321 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H21NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.19569999999976 0 1 AuxInfo=1/0/N:25,23,20,19,24,21,22,17,18,13,10,16,9,8,11,12,15,14,7,3,4,6,5,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:46OOO1O1O1O1NCCCC3C3CC3C3C3C3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s3s9;s4s7s11;s10;s1s5s8;s2s6s9;s13;s16;s16;s1;s2;s17;s18;s19;s21s22;s20;s8;s9;s10;s10;s13;s13;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25954.inp" -scrdir="/scratch/" chk=000244321-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 000244321 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000310 0.000075 0.072956 0.025394 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.619247e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2270.6634573717 292 684 292 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 326.19569999999976 AuxInfo=1/0/N:25,23,20,19,24,21,22,17,18,13,10,16,9,8,11,12,15,14,7,3,4,6,5,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:46OOO1O1O1O1NCCCC3C3CC3C3C3C3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s3s9;s4s7s11;s10;s1s5s8;s2s6s9;s13;s16;s16;s1;s2;s17;s18;s19;s21s22;s20;s8;s9;s10;s10;s13;s13;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.593064 0.000000 5.969708 3.222214 0.000000 5.429267 5.621279 3.009366 0.000000 2.334980 4.638758 4.874394 5.084501 0.000000 4.682963 2.337374 3.966515 5.255261 4.789829 0.000000 3.131389 4.711359 3.542343 2.370411 3.316367 3.876852 0.000000 2.401647 3.723516 3.669208 3.636507 2.488823 2.915558 1.485480 0.000000 3.727098 2.378549 2.504044 3.716750 2.905905 2.470075 2.413037 1.544762 0.000000 3.220976 6.094470 4.899906 2.940834 4.122146 4.927206 1.470998 2.593731 3.830034 0.000000 4.763691 3.156383 1.241656 2.500517 3.891334 3.373567 2.350544 2.460537 1.554260 3.766368 0.000000 4.421376 4.553675 2.476254 1.256912 4.037613 4.158781 1.391721 2.426773 2.497417 2.504587 1.539273 0.000000 3.643021 6.480946 5.723785 3.989230 5.118541 4.796732 2.531831 3.213147 4.504825 1.558993 4.620053 3.548519 0.000000 1.388194 4.522287 4.756317 4.635471 1.250880 4.070359 2.492425 1.542445 2.549479 3.177367 3.605322 3.527550 3.965016 0.000000 4.542609 1.379549 3.079721 4.803798 4.050340 1.256064 3.573430 2.556838 1.523335 4.868005 2.549412 3.653884 5.131831 3.602846 0.000000 4.905395 6.427793 5.488489 3.875046 6.110415 4.620750 3.094984 3.842551 4.760634 2.574807 4.591432 3.626552 1.521600 4.983494 5.114885 0.000000 5.200309 5.554327 5.052037 4.247947 6.219191 3.592312 3.418989 3.756820 4.342144 3.466692 4.285485 3.781711 2.561836 5.109735 4.290505 1.419002 0.000000 6.130534 7.566025 6.177556 4.133821 7.258544 5.870259 4.071787 5.078618 5.900921 3.371848 5.436454 4.306860 2.550448 6.195652 6.317336 1.419111 2.440020 0.000000 1.504656 6.702621 7.210402 6.658538 2.788709 6.016919 4.483984 3.810596 4.979113 4.431787 6.044857 5.717798 4.903180 2.463861 5.806784 6.276225 6.661651 7.433480 0.000000 6.781834 1.502048 4.324404 6.816944 6.036672 2.799674 5.985041 4.997245 3.781804 7.300735 4.444113 5.815170 7.464436 5.848691 2.457609 7.221516 6.132659 8.334269 7.887294 0.000000 6.577373 6.025844 5.385190 4.810043 7.421836 4.193057 4.549280 4.935376 5.207959 4.691816 4.909640 4.561325 3.861285 6.379200 4.937978 2.461409 1.413975 2.818698 8.052390 6.359717 0.000000 7.335081 7.920954 6.454464 4.709693 8.312393 6.258575 5.058642 6.003973 6.565702 4.621728 5.942242 5.005954 3.853741 7.278473 6.775982 2.462813 2.823198 1.411851 8.701463 8.505548 2.443190 0.000000 2.492475 6.693061 7.839689 7.780073 3.342840 6.140053 5.532702 4.525795 5.442211 5.697125 6.746309 6.715916 6.004247 3.219026 5.969596 7.260535 7.408802 8.526571 1.529830 7.712597 8.754186 9.718568 0.000000 7.530914 7.230868 6.090675 5.024259 8.388328 5.544638 5.262709 5.947818 6.268405 5.171079 5.710781 5.121159 4.370784 7.361646 6.178139 2.849521 2.451630 2.448564 8.977589 7.604703 1.413206 1.414518 9.823685 0.000000 7.735828 2.486564 4.190219 6.735136 7.052764 3.377760 6.367775 5.677248 4.428134 7.658657 4.606374 5.937424 7.766675 6.779006 3.201258 7.237255 6.058245 8.162259 8.972709 1.529922 5.953218 8.087783 8.967602 7.056947 0.000000 2.483549 3.880659 4.326768 4.298465 3.277701 2.415329 2.133385 1.104320 2.193610 2.862134 3.185963 3.151134 2.901878 2.162005 2.558068 3.439447 3.163758 4.808439 3.956532 4.915445 4.401372 5.700767 4.512722 5.537595 5.598569 0.000000 3.879385 2.463660 2.847441 4.310418 2.394700 3.278812 3.113631 2.201018 1.106100 4.497621 2.149508 3.161526 5.353195 2.544757 2.154417 5.770176 5.432241 6.895600 4.879445 3.957515 6.312514 7.609596 5.220785 7.354952 4.796536 2.987939 0.000000 2.668359 6.570650 5.587786 3.736864 3.741035 5.520603 2.115385 2.881288 4.251435 1.105981 4.412965 3.261266 2.187398 2.885534 5.387629 3.511313 4.420266 4.293965 3.617463 7.844596 5.713631 5.615653 5.012977 6.221780 8.369138 3.222413 4.710562 0.000000 4.244755 6.711876 4.989015 2.444490 4.871465 5.682346 2.065982 3.459340 4.456294 1.104569 4.010343 2.521595 2.201226 4.086154 5.557364 2.807032 3.856836 3.137704 5.356921 7.927613 4.871311 4.323331 6.691230 5.068639 8.125982 3.837929 5.104296 1.795359 0.000000 3.023130 6.131788 5.948292 4.704393 4.784221 4.311223 2.801975 2.935071 4.313905 2.187576 4.791655 4.005238 1.106004 3.550156 4.763085 2.178721 2.719534 3.426608 4.296139 7.049986 4.113658 4.612185 5.214689 4.890076 7.517277 2.335121 5.127303 2.516378 3.105358 0.000000 4.137563 7.568694 6.728084 4.692747 5.808513 5.866562 3.437977 4.181963 5.543242 2.148306 5.629559 4.434708 1.107008 4.690940 6.219653 2.169799 3.411999 2.709926 5.171746 8.558193 4.592393 4.096980 6.362788 4.870055 8.866819 3.897621 6.329409 2.424960 2.520070 1.773184 0.000000 4.595012 4.768381 4.855267 4.564171 5.597261 2.641115 3.270754 3.159973 3.713116 3.581680 4.016423 3.808921 2.783987 4.485307 3.467168 2.189003 1.097193 3.441569 6.059883 5.322789 2.169448 3.920245 6.635103 3.437732 5.451937 2.375207 4.780649 4.399911 4.223779 2.530879 3.752346 0.000000 6.304398 8.351275 6.785907 4.363764 7.491777 6.736078 4.394484 5.540778 6.493350 3.399707 6.000402 4.689626 2.750055 6.469460 7.092185 2.180212 3.436268 1.097677 7.477603 9.225149 3.916362 2.174499 8.693425 3.440326 9.115425 5.378745 7.409626 4.153384 2.959846 3.750537 2.514264 4.353190 0.000000 2.059115 7.577751 7.936625 7.033940 3.779263 6.638328 4.888388 4.432612 5.763348 4.499187 6.729398 6.198759 4.776080 3.281753 6.572803 6.234205 6.779792 7.302614 1.101118 8.727683 8.192705 8.629794 2.198195 9.025817 9.750835 4.442778 5.798364 3.594171 5.385265 4.189332 4.814099 6.279242 7.235141 0.000000 2.126765 6.906287 7.123380 6.529805 2.482425 6.526313 4.580755 4.064994 5.090676 4.597931 6.014503 5.670313 5.374977 2.589736 6.120523 6.751184 7.210105 7.824505 1.103867 8.199547 8.580076 9.101971 2.192056 9.441372 9.268197 4.481177 4.820319 3.705507 5.380980 4.950489 5.637253 6.674109 7.796582 1.811420 0.000000 6.579559 2.126773 5.049819 7.232952 6.174734 2.486207 6.119815 5.020056 4.073724 7.314995 4.951547 6.169330 7.278373 5.839523 2.596367 7.056527 5.907691 8.240584 7.670549 1.104173 6.178763 8.439958 7.386856 7.507496 2.195788 4.709080 4.364383 7.830636 8.042229 6.735455 8.341828 4.999686 9.156139 8.447915 8.121238 0.000000 7.344021 2.054678 4.907073 7.572865 6.351480 3.781551 6.757258 5.705606 4.422002 8.117361 5.120399 6.567440 8.386104 6.357551 3.275484 8.235578 7.193288 9.362963 8.313312 1.101021 7.453055 9.566658 8.008833 8.686571 2.198205 5.723039 4.336415 8.579533 8.750751 7.945765 9.473522 6.364383 10.223721 9.225781 8.555174 1.811008 0.000000 7.046493 5.690967 5.448767 5.454669 7.758431 3.904678 5.150692 5.292892 5.324293 5.512576 5.121148 5.092298 4.735134 6.766204 4.750596 3.449421 2.174849 3.914466 8.528025 5.777998 1.095793 3.438841 9.072245 2.180308 5.250053 4.704326 6.407596 6.510789 5.777466 4.813132 5.538953 2.486574 5.012138 8.754692 9.088106 5.552748 6.875233 0.000000 8.272856 8.911796 7.225772 5.296725 9.227741 7.325697 5.937200 6.987895 7.536689 5.407732 6.794691 5.788449 4.725945 8.225539 7.802863 3.452414 3.919068 2.176502 9.597658 9.494360 3.437827 1.095881 10.679235 2.180148 8.993518 6.745666 8.555760 6.359089 4.942379 5.561165 4.800024 5.016126 2.500181 9.474680 9.952500 9.468545 10.548791 4.347303 0.000000 2.726036 6.696920 8.089451 8.071665 4.014976 5.852970 5.733512 4.652922 5.612520 5.849524 6.982904 6.973099 5.872199 3.613446 5.900822 7.045775 7.091324 8.354745 2.183723 7.561547 8.408780 9.498949 1.103373 9.526963 8.807723 4.373661 5.555411 5.279451 6.908068 4.947376 6.231677 6.264367 8.593778 2.550292 3.108888 7.088099 7.921841 8.672028 10.487256 0.000000 2.801416 5.992089 7.341664 7.665616 2.869091 5.785510 5.505270 4.348775 4.973779 5.944151 6.343255 6.542704 6.387977 3.039624 5.454702 7.533226 7.539849 8.836475 2.182415 7.012241 8.825315 9.956298 1.102579 9.955423 8.334033 4.458667 4.581556 5.365383 6.920171 5.628594 6.897248 6.701385 9.086527 3.111599 2.517140 6.762691 7.197397 9.052536 10.944555 1.797114 0.000000 3.446224 7.707934 8.835769 8.699838 4.157985 7.236674 6.502737 5.575263 6.482367 6.569217 7.754159 7.682228 6.901225 4.197428 7.044213 8.222988 8.446798 9.446085 2.165151 8.717916 9.807939 10.680545 1.105562 10.847029 10.010264 5.600098 6.183852 5.779204 7.517715 6.139786 7.146525 7.700079 9.535863 2.538124 2.553643 8.392977 8.947708 10.150274 11.614126 1.788958 1.787166 0.000000 8.578607 7.798697 6.639953 5.786958 9.347750 6.218998 6.243431 6.900819 7.071339 6.228384 6.431263 5.963929 5.466527 8.354769 6.863312 3.945310 3.445463 3.442289 10.038165 8.020833 2.181523 2.181873 10.847458 1.095790 7.288757 6.498425 8.149142 7.292108 6.071090 5.967239 5.945742 4.340973 4.345322 10.107964 10.498096 7.950390 9.094366 2.516005 2.513898 10.530989 10.941744 11.883806 0.000000 8.675401 3.441459 5.261297 7.791413 8.052029 4.200951 7.423103 6.697215 5.492786 8.678678 5.708490 7.017972 8.687509 7.774077 4.188712 8.091698 6.835741 8.992698 9.887986 2.166729 6.602380 8.820001 9.782453 7.688994 1.105707 6.532167 5.836700 9.397117 9.159670 8.394875 9.776830 6.228185 9.985462 10.659337 10.229789 2.565099 2.535449 5.774636 9.705122 9.554293 9.137097 10.810425 7.809883 0.000000 8.067058 2.705157 3.719604 6.488408 7.124529 4.034218 6.443751 5.896851 4.506285 7.799072 4.403630 5.804961 8.090890 6.980791 3.571280 7.566604 6.494001 8.400565 9.289872 2.180255 6.370483 8.308406 9.376743 7.349548 1.102870 6.011430 4.758184 8.516851 8.154321 7.958066 9.192156 5.993488 9.304143 10.106987 9.462801 3.108436 2.552408 5.759773 9.153087 9.335902 8.696641 10.404937 7.555427 1.792153 0.000000 7.439835 2.803013 3.992027 6.182089 7.026423 2.919447 5.858145 5.311692 4.239883 7.045610 4.295016 5.442670 7.017697 6.577068 3.027752 6.347399 5.115015 7.214165 8.775065 2.183931 4.897147 7.064751 8.894189 5.988239 1.102880 5.126593 4.845938 7.842786 7.478329 6.823962 8.100998 4.595050 8.203075 9.460371 9.130437 2.519915 3.112689 4.162796 7.965886 8.678510 8.378771 9.972393 6.202684 1.788986 1.792737 0.000000 C18H21NO6 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 0 326.19569999999976 AuxInfo=1/0/N:25,23,20,19,24,21,22,17,18,13,10,16,9,8,11,12,15,14,7,3,4,6,5,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:46OOO1O1O1O1NCCCC3C3CC3C3C3C3C3CCC3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s3s9;s4s7s11;s10;s1s5s8;s2s6s9;s13;s16;s16;s1;s2;s17;s18;s19;s21s22;s20;s8;s9;s10;s10;s13;s13;s17;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2210993 0.1868534 0.1294153 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= 18528 NPrTT= 94983 LenC2= 15942 LenP2D= 49107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.03D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 280 281 282 282 282 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1202.53619187855 -1202.64815370409 -0.111961825541 -1202.79168964442 -0.143535940332 -1201.59688718259 1.194802461831 -1203.01766260015 -1.420775417566 -1202.99203960681 0.025622993341 -1203.06564467426 -0.073605067448 -1203.11905577285 -0.053411098584 -1203.12168197585 -0.002626203002 -1203.12181041980 -0.000128443955 -1203.12188890232 -0.000078482522 -1203.12196156755 -0.000072665224 -1203.12195772743 0.000003840114 -1203.12196300876 -0.000005281327 -1203.12196285617 0.000000152590 -1203.12196308324 -0.000000227075 -1203.12196310749 -0.000000024242 -1203.12196310992 -0.000000002435 -1203.12196310997 -0.000000000048 -1203.12196310991 0.000000000061 -1203.12196311 20 1.197468225449e+03 -7.351880606324e+03 2.680626960393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855185. IVT= 278422 IEndB= 278422 NGot= 939524096 MDV= 24245644 LenX= 24245644 LenY= 24159939 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= 42778 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590350. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 3.54D+02 7.72D+00. AX will form 138 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.99D+02 3.84D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 4.73D-01 6.42D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 2.94D-04 1.12D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 96 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 5.19D-08 1.64D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 9 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 6.34D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 1.55D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 660 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.691 -7.432 237.647 -16.307 -4.074 171.174 401.121 -10.139 415.934 -44.117 12.065 355.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5945.600S 2018-01-24T18:45:15.000+01:00 -18.83412 -18.82229 -18.79082 -18.78987 -18.78016 -18.75187 -14.06108 -10.05521 -10.05099 -10.01901 -10.01268 -9.98582 -9.97820 -9.96715 -9.95341 -9.94883 -9.91327 -9.91303 -9.91140 -9.90194 -9.90109 -9.90101 -9.90071 -9.89877 -9.89852 -1.03562 -1.02633 -0.99153 -0.96088 -0.95886 -0.94900 -0.89400 -0.77772 -0.76528 -0.72954 -0.72087 -0.70491 -0.68242 -0.66894 -0.66382 -0.62199 -0.60953 -0.59082 -0.55785 -0.54240 -0.53277 -0.52163 -0.51528 -0.50657 -0.50052 -0.46853 -0.46117 -0.45491 -0.45097 -0.44198 -0.43211 -0.42218 -0.41750 -0.41578 -0.40915 -0.40771 -0.39835 -0.39427 -0.38786 -0.38143 -0.38069 -0.37490 -0.36798 -0.36636 -0.36265 -0.36054 -0.35420 -0.34964 -0.34646 -0.34313 -0.33376 -0.32810 -0.32457 -0.31766 -0.31275 -0.30480 -0.29472 -0.29265 -0.28416 -0.27268 -0.26449 -0.25178 -0.25111 -0.22824 -0.22044 -0.21349 -0.20681 -0.11954 -0.08083 -0.06653 -0.03439 -0.03309 0.00865 0.02660 0.03968 0.06236 0.07007 0.07491 0.08416 0.08915 0.09450 0.09620 0.09865 0.10419 0.11192 0.11747 0.12055 0.12602 0.12871 0.13531 0.13839 0.14102 0.14225 0.14698 0.15025 0.15263 0.15846 0.16025 0.16420 0.17072 0.17579 0.17932 0.18142 0.18582 0.19014 0.19402 0.19884 0.20767 0.20989 0.21430 0.21905 0.22717 0.23653 0.24106 0.24390 0.25102 0.25488 0.26009 0.26235 0.26734 0.27193 0.27682 0.28329 0.28545 0.28874 0.29664 0.29905 0.30627 0.30954 0.31236 0.32329 0.33215 0.33781 0.34662 0.35052 0.35870 0.36188 0.36414 0.36985 0.37221 0.38017 0.38330 0.39268 0.39470 0.40050 0.41062 0.41237 0.42228 0.43035 0.43251 0.43721 0.43902 0.44442 0.45204 0.46839 0.47240 0.48414 0.49136 0.49433 0.49659 0.49967 0.51012 0.51703 0.52879 0.53797 0.55153 0.56218 0.57713 0.58451 0.60386 0.62122 0.62308 0.62888 0.64915 0.66271 0.67554 0.68532 0.70171 0.72161 0.72487 0.73856 0.74846 0.76546 0.76860 0.77180 0.78311 0.79049 0.80396 0.82046 0.82482 0.83762 0.84538 0.85501 0.86552 0.87443 0.88351 0.89042 0.91309 0.91998 0.92639 0.93364 0.94095 0.94780 0.97993 0.99018 0.99511 1.01001 1.01954 1.02205 1.03312 1.05700 1.06019 1.06725 1.07467 1.08204 1.08969 1.10714 1.11095 1.11212 1.12492 1.13469 1.15932 1.16052 1.17660 1.19742 1.21371 1.23371 1.25543 1.27147 1.33176 1.36156 1.38591 1.39639 1.44231 1.51555 1.55257 1.64239 1.65081 1.69717 1.72168 1.74307 1.77140 22.30645 22.33288 22.40829 22.46495 22.47005 22.48336 22.52737 22.54618 22.56561 22.57858 22.59714 22.60605 22.61732 22.64590 22.66355 22.67550 22.68565 22.78790 31.48740 41.48592 41.49471 41.51364 41.53145 41.54970 41.55265 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 O 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 -0.263917 -0.239405 -0.110875 -0.202485 -0.215368 -0.247728 -0.157406 -0.215878 -0.362002 -0.354001 0.049401 0.116884 -0.590176 0.254404 0.261227 0.517936 -0.389786 -0.396089 -0.265337 -0.264505 -0.246154 -0.220861 -0.659731 -0.240020 -0.658404 0.301814 0.342988 0.232231 0.264415 0.233892 0.221605 0.248130 0.225761 0.228848 0.240223 0.233839 0.229678 0.229418 0.223873 0.232190 0.251332 0.224757 0.226851 0.217487 0.245363 0.245582 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O N C C C C C C C C C C C C C C C C C C -0.263917 -0.239405 -0.110875 -0.202485 -0.215368 -0.247728 -0.157406 0.085936 -0.019015 0.142646 0.049401 0.116884 -0.134679 0.254404 0.261227 0.517936 -0.141656 -0.170328 0.203734 0.199012 -0.016736 0.003012 0.048547 -0.013169 0.050028 0.00000 1.47950343e+00 -8.30166578e-01 -1.96712181e+00 2.33691315e+02 -7.43150554e+00 2.37646606e+02 -1.63066977e+01 -4.07365376e+00 1.71173971e+02 -5.6668 -4.4734 -0.0007 -0.0006 0.0003 3.6359 16.5884 20.7405 26.1553 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5105 20.5109 26.0890 29.8149 42.4206 48.9447 53.5063 60.7216 68.7257 79.0361 89.5681 93.3816 104.3667 138.5655 149.5450 166.9245 189.7176 218.4958 250.4416 252.0595 281.1828 298.4476 308.4184 321.2934 328.2692 336.1354 350.7823 398.7541 404.8296 434.6463 435.9256 458.2023 493.1106 534.2919 554.6228 581.6001 608.3246 617.9311 631.6176 678.0177 685.4157 706.2426 706.6513 752.7548 754.5941 774.2311 776.3591 794.9138 813.7083 818.5453 837.8799 854.3558 874.1866 902.9515 919.7721 936.7607 946.2618 965.7081 977.7540 989.8500 995.5771 1001.2071 1004.8594 1021.9435 1028.6349 1058.0156 1083.7891 1094.9497 1096.9139 1100.2152 1122.6992 1141.0071 1141.6575 1157.4476 1160.1856 1172.7502 1191.2208 1200.4833 1208.6983 1214.5067 1220.6032 1255.3656 1275.4385 1276.2057 1293.9944 1322.1085 1330.5928 1336.1677 1353.5922 1355.8600 1358.5089 1382.2771 1384.7971 1393.0976 1394.1003 1441.1729 1457.7800 1458.0183 1459.5875 1463.5470 1463.9996 1475.8736 1483.7050 1484.2069 1487.2122 1594.5530 1613.7706 1617.4912 1638.8146 1641.5640 1684.8997 2992.6286 2996.4031 2997.0318 3004.2604 3024.3990 3032.3290 3033.4544 3035.0376 3048.1813 3074.0552 3091.9114 3092.5289 3098.9940 3100.0838 3112.6955 3120.9337 3125.1434 3125.3329 3132.7657 3145.3717 3163.1549 4.8737 4.9121 5.3843 4.6649 3.2117 4.7224 4.5018 4.0233 6.7028 6.6463 5.5385 3.3965 4.7335 5.1936 3.8318 4.7230 1.6704 1.2881 6.6211 1.9355 4.3704 2.9886 3.3447 4.2972 5.9173 4.1504 2.7218 4.2580 2.8709 3.6351 3.7725 5.4459 4.1338 5.0282 8.0255 3.1587 4.9577 6.2937 7.2572 4.6401 4.8928 2.4834 2.6978 3.5637 2.1477 2.5442 3.4808 3.8237 1.3755 1.5228 4.7002 1.2512 2.8872 3.3496 1.6480 3.4913 2.4170 2.5582 1.3888 5.2815 1.3936 2.7467 2.7651 3.7189 2.2688 2.8956 2.5432 2.2139 2.2132 1.9818 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