Gaussian 09 GINC-KIMIK2107 CBGUSER 000158223 EM64L-G09RevD.01 2-Sep-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 278.1974999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,10,11,7,12,13,8,5,6,9,15,14,16,4,2,1,3/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:41OOONCC3CC3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s6;s8;s4s10;s7;s9s12;s1s9;s2s8;s3s14s15;s12;s13;s17;s18s19;s1;s3;s5;s7;s7;s10;s10;s4;s11;s11;s17;s18;s19;s20;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19731.inp" -scrdir="/scratch/" chk=000158223.chk nprocshared=8 mem=21GB #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 000158223 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 17 17 18 18 19 19 20 21 21 21 22 22 22 14 21 15 35 16 22 5 11 28 6 7 23 8 9 12 24 25 10 15 13 14 11 26 27 29 30 13 17 18 16 16 19 31 20 32 20 33 34 36 37 38 39 40 41 1.3667 1.4243 1.3645 0.9726 1.3653 1.4248 1.4707 1.4622 1.0201 1.52 1.5365 1.0996 1.409 1.4164 1.5123 1.0977 1.0985 1.5077 1.3967 1.4834 1.4052 1.5285 1.0977 1.0964 1.0955 1.0973 1.4153 1.4029 1.406 1.3972 1.391 1.3914 1.0869 1.3982 1.0837 1.3903 1.0857 1.0864 1.0949 1.0943 1.0935 1.0934 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 16 5 5 11 4 4 4 6 6 7 5 5 8 5 5 5 12 12 24 6 6 10 6 6 13 8 8 8 11 11 26 4 4 4 10 10 29 7 7 13 9 9 12 1 1 9 2 2 8 3 3 14 12 12 19 13 13 20 17 17 20 18 18 19 1 1 1 36 36 37 3 3 3 39 39 40 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 35 22 11 28 28 6 7 23 7 23 23 8 9 9 12 24 25 24 25 25 10 15 15 13 14 14 11 26 27 26 27 27 10 29 30 29 30 30 13 17 17 12 18 18 9 16 16 8 16 16 14 15 15 19 31 31 20 32 32 20 33 33 19 34 34 36 37 38 37 38 38 39 40 41 40 41 41 116.8686 108.7593 116.9192 110.1917 109.803 109.5932 113.1284 108.7966 108.5113 110.3608 107.3336 108.5971 119.6747 119.1638 121.0898 110.8752 109.3179 111.2119 110.0362 107.8148 107.5173 120.5687 119.5466 119.794 119.288 117.662 123.0372 113.0501 108.0441 110.1474 109.3522 108.2862 107.8348 110.3141 109.47 110.0747 109.565 110.7512 106.5883 119.5955 119.6184 120.7454 119.1984 123.159 117.6416 122.9716 115.5943 121.2754 120.4674 119.452 120.0768 120.1004 119.5527 120.3381 120.305 120.4265 119.2678 121.2681 122.9029 115.7238 119.7455 120.1207 120.1331 120.2676 119.8317 119.898 111.1865 110.581 108.2016 109.8347 108.5106 108.4457 108.2516 110.855 110.523 108.6004 108.5818 109.9604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 14 14 14 35 35 22 22 16 16 16 11 11 11 28 28 28 5 5 5 28 28 28 4 4 7 7 23 23 4 4 4 6 6 6 23 23 23 5 5 9 9 5 5 8 8 5 5 24 24 25 25 6 6 6 15 15 15 6 6 10 10 6 6 14 14 6 6 13 13 8 8 8 26 26 26 27 27 27 7 7 17 17 7 7 13 13 9 9 12 12 1 1 9 9 2 2 8 8 12 12 31 31 13 13 32 32 17 17 33 33 1 1 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 14 14 21 21 21 15 15 16 16 22 22 22 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 9 16 36 37 38 8 16 14 15 39 40 41 6 7 23 6 7 23 10 29 30 10 29 30 8 9 8 9 8 9 12 24 25 12 24 25 12 24 25 10 15 10 15 13 14 13 14 13 17 13 17 13 17 11 26 27 11 26 27 2 16 2 16 12 18 12 18 1 16 1 16 4 29 30 4 29 30 4 29 30 9 18 9 18 19 31 19 31 20 32 20 32 3 15 3 15 3 14 3 14 20 33 20 33 19 34 19 34 18 34 18 34 -90.0013 85.4676 52.6054 -69.6882 171.6755 176.6159 -2.6808 90.0074 -91.0666 177.8717 58.8563 -63.3298 53.1599 176.1865 -65.8301 -67.6493 55.3773 173.3607 -65.7977 173.564 56.7181 55.1372 -65.5011 177.653 -22.9546 160.0902 -145.1109 37.9339 96.7134 -80.2418 -177.0421 61.4748 -57.092 -52.3695 -173.8526 67.5806 65.0288 -56.4544 -175.0212 5.3527 -178.1166 -177.7522 -1.2214 -3.2074 178.0554 179.8819 1.1447 35.7051 -146.5972 156.7653 -25.537 -86.2526 91.4451 -17.015 104.141 -138.302 166.4628 -72.3812 45.1758 -178.5065 0.7858 -1.9486 177.3438 -16.9494 162.6711 161.7164 -18.6631 174.5561 -0.662 -4.1301 -179.3482 46.6631 167.2445 -75.4547 -73.7498 46.8316 164.1324 168.996 -70.4226 46.8782 -0.7087 179.6499 -178.3798 1.9788 -179.2444 1.0548 -1.5738 178.7254 179.1997 -4.6909 -1.1743 174.9351 3.6233 -175.2941 179.1758 0.2584 0.0641 178.9874 -179.2354 -0.3121 0.2946 -179.4066 179.9988 0.2977 -0.0551 179.3417 -176.4296 2.9672 0.5151 -178.8813 -179.7838 0.8198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 246 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 41 41 41 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= 74439 LenC2= 13081 LenP2D= 42115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.83D-05 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00658 0.00687 0.01030 0.01090 0.01223 0.01341 0.01368 0.01420 0.01539 0.01696 0.01715 0.01818 0.01914 0.02081 0.02091 0.02124 0.02162 0.02174 0.02185 0.02205 0.02228 0.02253 0.02514 0.02862 0.02983 0.03239 0.03849 0.04277 0.04481 0.05313 0.05493 0.05872 0.06063 0.06505 0.08195 0.08932 0.09367 0.09466 0.09542 0.09955 0.10252 0.10360 0.10708 0.10780 0.12294 0.13392 0.15879 0.15968 0.15999 0.16001 0.16006 0.16013 0.16063 0.16101 0.16528 0.16977 0.17325 0.17541 0.19700 0.20551 0.21558 0.22023 0.22227 0.22682 0.24167 0.24708 0.24915 0.25009 0.25160 0.25291 0.26464 0.27288 0.28188 0.29423 0.29519 0.30715 0.31420 0.33772 0.33838 0.33932 0.33957 0.33979 0.34104 0.34128 0.34230 0.34263 0.34294 0.34307 0.34418 0.34467 0.34760 0.35033 0.35206 0.35232 0.35324 0.35403 0.36151 0.36753 0.38294 0.40248 0.41340 0.41809 0.42330 0.44168 0.44438 0.45053 0.45581 0.46022 0.46835 0.47112 0.48554 0.49662 0.50521 0.51694 0.52995 0.57106 RFO step: Lambda=-4.22064297D-07. 1 2 3 0.00125935 0.00000182 0.00000000 0.00000114 0.00000017 0.00000017 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 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 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 2.68465 2.80087 2.64815 1.88536 2.68936 2.80737 2.80030 2.80317 1.95167 2.91209 2.90769 2.10113 2.67899 2.71407 2.86864 2.08664 2.10296 2.87845 2.67241 2.82064 2.69569 2.92441 2.09723 2.09128 2.08819 2.09201 2.70675 2.66834 2.69063 2.67181 2.67032 2.67040 2.07278 2.66612 2.06248 2.67044 2.07075 2.07117 2.08971 2.08936 2.08041 2.08011 2.09064 2.08388 1.98123 1.86446 2.00571 1.94895 1.92619 1.93556 1.99366 1.92645 1.86804 1.90782 1.88235 1.88151 2.08274 2.06536 2.13509 1.92100 1.90879 1.89456 1.93980 1.92482 1.87375 2.14288 2.06324 2.07706 2.07422 2.05347 2.15530 1.94871 1.90428 1.91132 1.91618 1.93982 1.84018 1.96367 1.90477 1.87256 1.92959 1.91921 1.87090 2.07686 2.11103 2.09519 2.07056 2.14800 2.06437 2.12528 2.05775 2.10012 2.09015 2.08476 2.10825 2.16523 2.01097 2.10509 2.11327 2.07642 2.09346 2.11336 2.07669 2.09313 2.08034 2.09913 2.10361 2.09954 2.08659 2.09703 1.92252 1.92836 1.84350 1.92290 1.91859 1.92662 1.84065 1.92321 1.91942 1.92484 1.93449 1.91996 -1.86012 1.29173 1.08736 -1.04119 -3.12481 3.09365 -0.05622 1.10445 -2.10304 -3.13500 1.07104 -1.04838 0.82731 2.98524 -1.25490 -1.33411 0.82382 2.86686 -1.08657 3.04809 1.02645 1.06956 -1.07897 -3.10060 -0.29125 2.84882 -2.45918 0.68088 1.78288 -1.36025 3.08766 0.95188 -1.08737 -0.98869 -3.12447 1.11946 1.05297 -1.08281 -3.12206 -0.00250 3.13973 3.14068 -0.00027 -0.00009 -3.12137 3.13993 0.01864 0.67558 -2.45026 2.79294 -0.33291 -1.41429 1.74305 -0.22746 1.89374 -2.38349 2.91349 -1.24850 0.75746 3.14126 0.00806 0.00029 -3.13292 -0.37544 2.74124 2.74459 -0.42192 3.10699 -0.04510 -0.01327 3.11782 0.76054 2.89511 -1.32557 -1.35375 0.78082 2.84332 2.90036 -1.24826 0.81425 0.01393 -3.10395 3.13992 0.02204 3.12187 -0.01161 -0.00381 -3.13729 -3.13980 0.00623 -0.02304 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0.00000 -0.00005 0.00016 -0.00011 0.00011 -0.00001 -0.00010 -0.00005 0.00011 -0.00007 -0.00026 -0.00019 -0.00020 0.00032 0.00011 0.00019 -0.00010 -0.00019 -0.00044 0.00014 0.00008 0.00048 -0.00329 -0.00304 -0.00025 -0.00035 -0.00036 0.00071 0.00039 0.00100 0.00129 -0.00106 -0.00107 -0.00125 -0.00025 -0.00046 -0.00050 0.00002 -0.00019 -0.00023 0.00004 0.00010 0.00019 -0.00019 -0.00013 -0.00004 0.00032 0.00025 0.00044 0.00036 0.00058 0.00050 -0.00045 -0.00046 -0.00059 -0.00058 -0.00058 -0.00071 -0.00057 -0.00057 -0.00070 -0.00027 -0.00007 -0.00019 0.00001 -0.00002 -0.00006 -0.00010 -0.00014 0.00041 0.00044 0.00042 0.00045 0.00050 0.00054 0.00005 0.00019 0.00023 -0.00015 0.00000 0.00004 -0.00026 0.00006 -0.00008 0.00024 -0.00018 -0.00009 -0.00014 -0.00005 0.00048 0.00022 0.00044 0.00018 0.00008 -0.00004 -0.00004 -0.00008 -0.00020 -0.00020 -0.00004 -0.00016 -0.00016 -0.00005 -0.00014 -0.00008 -0.00017 0.00000 -0.00009 0.00003 -0.00005 0.00010 0.00009 0.00019 0.00018 -0.00011 -0.00041 0.00014 -0.00016 0.00008 0.00033 -0.00024 0.00001 0.00009 -0.00001 0.00018 0.00008 -0.00007 -0.00005 -0.00006 -0.00004 -0.00007 -0.00009 0.00003 0.00001 2.68450 2.80131 2.64815 1.88542 2.68998 2.80808 2.80031 2.80328 1.95165 2.91201 2.90780 2.10105 2.67893 2.71415 2.86866 2.08661 2.10290 2.87834 2.67246 2.82049 2.69552 2.92425 2.09716 2.09128 2.08816 2.09195 2.70665 2.66837 2.69059 2.67167 2.67012 2.67031 2.07274 2.66605 2.06246 2.67043 2.07073 2.07113 2.08962 2.08922 2.08034 2.08007 2.09050 2.08380 1.98119 1.86450 2.00454 1.94893 1.92612 1.93540 1.99365 1.92647 1.86818 1.90765 1.88248 1.88140 2.08288 2.06522 2.13509 1.92083 1.90886 1.89459 1.93985 1.92478 1.87381 2.14276 2.06323 2.07720 2.07422 2.05351 2.15526 1.94880 1.90434 1.91126 1.91622 1.93966 1.84020 1.96366 1.90467 1.87261 1.92961 1.91930 1.87085 2.07673 2.11120 2.09515 2.07060 2.14785 2.06447 2.12511 2.05807 2.09996 2.09027 2.08479 2.10809 2.16480 2.01112 2.10539 2.11320 2.07649 2.09346 2.11330 2.07685 2.09302 2.08045 2.09912 2.10351 2.09950 2.08670 2.09696 1.92227 1.92816 1.84330 1.92322 1.91871 1.92681 1.84055 1.92302 1.91898 1.92498 1.93456 1.92044 -1.86341 1.28869 1.08711 -1.04154 -3.12517 3.09436 -0.05582 1.10544 -2.10176 -3.13605 1.06997 -1.04964 0.82706 2.98478 -1.25540 -1.33409 0.82363 2.86664 -1.08653 3.04819 1.02664 1.06937 -1.07910 -3.10064 -0.29093 2.84906 -2.45874 0.68124 1.78345 -1.35975 3.08720 0.95142 -1.08796 -0.98927 -3.12505 1.11876 1.05240 -1.08338 -3.12276 -0.00277 3.13966 3.14050 -0.00026 -0.00011 -3.12144 3.13983 0.01850 0.67599 -2.44982 2.79336 -0.33245 -1.41379 1.74358 -0.22741 1.89393 -2.38326 2.91334 -1.24850 0.75749 3.14100 0.00811 0.00021 -3.13268 -0.37562 2.74115 2.74445 -0.42197 3.10748 -0.04488 -0.01284 3.11799 0.76063 2.89508 -1.32561 -1.35383 0.78062 2.84312 2.90032 -1.24842 0.81408 0.01388 -3.10409 3.13984 0.02187 3.12186 -0.01170 -0.00378 -3.13734 -3.13971 0.00632 -0.02286 3.12317 -0.02537 -3.09798 3.12658 0.05397 0.03679 3.11520 -3.11348 -0.03507 -0.01389 -3.13986 3.11959 -0.00638 0.00553 3.13975 -3.14054 -0.00632 0.01303 -3.12114 3.13896 0.00479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000030 0.008467 0.001259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.777451e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 17 17 18 18 19 19 20 21 21 21 22 22 22 14 21 15 35 16 22 5 11 28 6 7 23 8 9 12 24 25 10 15 13 14 11 26 27 29 30 13 17 18 16 16 19 31 20 32 20 33 34 36 37 38 39 40 41 1.4207 1.4822 1.4013 0.9977 1.4231 1.4856 1.4819 1.4834 1.0328 1.541 1.5387 1.1119 1.4177 1.4362 1.518 1.1042 1.1128 1.5232 1.4142 1.4926 1.4265 1.5475 1.1098 1.1067 1.105 1.107 1.4324 1.412 1.4238 1.4139 1.4131 1.4131 1.0969 1.4108 1.0914 1.4131 1.0958 1.096 1.1058 1.1056 1.1009 1.1007 1.1063 1.1027 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-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 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 14 15 16 5 5 11 4 4 4 6 6 7 5 5 8 5 5 5 12 12 24 6 6 10 6 6 13 8 8 8 11 11 26 4 4 4 10 10 29 7 7 13 9 9 12 1 1 9 2 2 8 3 3 14 12 12 19 13 13 20 17 17 20 18 18 19 1 1 1 36 36 37 3 3 3 39 39 40 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 35 22 11 28 28 6 7 23 7 23 23 8 9 9 12 24 25 24 25 25 10 15 15 13 14 14 11 26 27 26 27 27 10 29 30 29 30 30 13 17 17 12 18 18 9 16 16 8 16 16 14 15 15 19 31 31 20 32 32 20 33 33 19 34 34 36 37 38 37 38 38 39 40 41 40 41 41 113.5161 106.8255 114.9189 111.6665 110.3626 110.8992 114.2283 110.3775 107.0309 109.3098 107.8507 107.8024 119.3322 118.3363 122.3315 110.0649 109.3657 108.5502 111.1423 110.284 107.3578 122.778 118.215 119.007 118.844 117.6552 123.4899 111.653 109.107 109.5105 109.7893 111.1433 105.4344 112.5099 109.135 107.29 110.5575 109.9624 107.1949 118.9955 120.9529 120.0455 118.6343 123.0714 118.2795 121.7694 117.9001 120.3279 119.7567 119.4479 120.7937 124.0588 115.22 120.6128 121.0816 118.9701 119.9467 121.0865 118.9855 119.9275 119.1945 120.2713 120.528 120.295 119.5529 120.1507 110.1524 110.4866 105.6246 110.174 109.9273 110.3872 105.4614 110.1916 109.9748 110.2852 110.838 110.0059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 21 21 14 14 14 35 35 22 22 16 16 16 11 11 11 28 28 28 5 5 5 28 28 28 4 4 7 7 23 23 4 4 4 6 6 6 23 23 23 5 5 9 9 5 5 8 8 5 5 24 24 25 25 6 6 6 15 15 15 6 6 10 10 6 6 14 14 6 6 13 13 8 8 8 26 26 26 27 27 27 7 7 17 17 7 7 13 13 9 9 12 12 1 1 9 9 2 2 8 8 12 12 31 31 13 13 32 32 17 17 33 1 1 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 14 14 21 21 21 15 15 16 16 22 22 22 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 9 16 36 37 38 8 16 14 15 39 40 41 6 7 23 6 7 23 10 29 30 10 29 30 8 9 8 9 8 9 12 24 25 12 24 25 12 24 25 10 15 10 15 13 14 13 14 13 17 13 17 13 17 11 26 27 11 26 27 2 16 2 16 12 18 12 18 1 16 1 16 4 29 30 4 29 30 4 29 30 9 18 9 18 19 31 19 31 20 32 20 32 3 15 3 15 3 14 3 14 20 33 20 33 19 34 19 34 18 34 18 -106.5769 74.0109 62.3011 -59.6556 -179.0384 177.2531 -3.2209 63.2802 -120.4954 -179.622 61.3663 -60.068 47.4011 171.0416 -71.9007 -76.4391 47.2014 164.259 -62.256 174.6425 58.8113 61.2812 -61.8203 -177.6515 -16.6873 163.2251 -140.9006 39.0118 102.1513 -77.9363 176.9097 54.5385 -62.3018 -56.6478 -179.019 64.1406 60.3308 -62.0404 -178.8808 -0.1433 179.8935 179.9479 -0.0152 -0.0049 -178.8415 179.9047 1.0681 38.708 -140.3897 160.0236 -19.0741 -81.0331 99.8693 -13.0324 108.5034 -136.5638 166.9305 -71.5337 43.3991 179.9811 0.4616 0.0165 -179.503 -21.5111 157.0614 157.2533 -24.1742 178.0177 -2.5842 -0.7604 178.6377 43.576 165.8778 -75.9495 -77.5642 44.7376 162.9103 166.1784 -71.5199 46.6528 0.7982 -177.8435 179.9042 1.2626 178.8697 -0.6653 -0.2185 -179.7536 -179.8975 0.3572 -1.3202 178.9345 -1.4471 -177.4779 179.1319 3.1011 2.1033 178.469 -178.3757 -2.0101 -0.801 -179.9004 178.7295 -0.3698 0.3211 179.8976 -179.936 -0.3595 0.7507 -178.8232 179.8477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:21,22,19,20,17,18,10,11,7,12,13,8,5,6,9,15,14,16,4,2,1,3/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:41OOONCC3CC3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s6;s8;s4s10;s7;s9s12;s1s9;s2s8;s3s14s15;s12;s13;s17;s18s19;s1;s3;s5;s7;s7;s10;s10;s4;s11;s11;s17;s18;s19;s20;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716231 0.000000 2.673889 2.735301 0.000000 6.143853 5.048932 6.400388 0.000000 4.966618 4.930040 5.673483 1.470696 0.000000 3.691749 3.676376 4.153928 2.495921 1.520031 0.000000 5.132333 6.078633 6.393045 2.445385 1.536480 2.509272 0.000000 4.158094 2.397000 3.658379 2.844687 2.533072 1.409013 3.747164 0.000000 2.435747 4.193649 3.684885 3.778512 2.532773 1.416385 2.885904 2.460194 0.000000 5.662775 2.841146 4.893988 2.454881 2.930930 2.533587 4.278691 1.507655 3.841164 0.000000 6.459938 4.331564 6.166422 1.462226 2.405326 2.855607 3.753098 2.532602 4.264683 1.528544 0.000000 4.328455 6.462145 6.142031 3.789844 2.510722 2.889718 1.512285 4.291052 2.500336 5.206842 4.912335 0.000000 2.960549 5.676525 4.932763 4.293056 2.883902 2.502435 2.530625 3.806139 1.483372 5.033988 5.111883 1.415270 0.000000 1.366708 3.659361 2.393615 4.892513 3.808689 2.414285 4.251885 2.796712 1.405205 4.303464 5.112034 3.784271 2.539252 0.000000 3.625904 1.364537 2.381617 4.229740 3.814807 2.424291 4.871292 1.396739 2.829303 2.513280 3.821427 5.130553 4.312156 2.418740 0.000000 2.338776 2.379776 1.365259 5.075363 4.308244 2.788813 5.071953 2.415177 2.442395 3.793363 4.939351 4.926605 3.818567 1.397192 1.390988 0.000000 5.254148 7.852290 7.353913 4.912772 3.748509 4.287783 2.520339 5.691567 3.795918 6.561382 6.127244 1.402879 2.449711 4.968513 6.511636 6.208785 0.000000 2.829202 6.574042 5.284899 5.682541 4.248953 3.789808 3.804941 4.985440 2.541445 6.310975 6.454314 2.413786 1.406044 3.042581 5.236421 4.432247 2.785381 0.000000 5.168774 8.502189 7.574137 6.157835 4.873744 5.135843 3.803379 6.523562 4.311510 7.569813 7.274371 2.423615 2.828729 5.229477 7.138246 6.585476 1.391378 2.418134 0.000000 4.113532 7.941103 6.655996 6.477647 5.071548 4.933934 4.301185 6.226376 3.820996 7.460763 7.411653 2.789081 2.443886 4.430525 6.592050 5.823705 2.405909 1.398165 1.390300 0.000000 1.424278 5.338222 3.230592 6.743809 5.671272 4.461922 5.573612 4.911778 3.271929 6.354072 7.202865 4.791400 3.604468 2.378224 4.355024 3.127611 5.587870 3.425527 5.461014 4.483153 0.000000 3.324601 3.370638 1.424850 7.237303 6.449668 4.976868 7.288532 4.467784 4.486727 5.629791 6.846517 6.935481 5.650887 3.228841 3.225842 2.378134 8.098596 5.820472 8.198066 7.166392 4.143403 0.000000 5.296836 5.376318 6.072317 2.097376 1.099612 2.124995 2.155815 3.062528 2.938062 3.411586 2.683694 2.779398 3.118830 4.191537 4.283249 4.732496 3.846254 4.319778 4.871258 5.061369 6.195996 6.635329 0.000000 6.165407 6.993764 7.453699 2.695815 2.163700 3.454969 1.097698 4.617834 3.916936 4.911095 4.069736 2.151615 3.406550 5.306077 5.835522 6.118332 2.635602 4.544273 4.011154 4.785790 6.620187 8.301473 2.455579 0.000000 5.241708 6.069562 6.400069 2.689870 2.188331 2.834030 1.098483 3.892826 3.193214 4.378978 4.037732 2.123710 2.988105 4.402621 4.928691 5.137144 3.017548 4.235263 4.256996 4.745558 5.420251 7.460287 3.079091 1.771294 0.000000 6.040699 2.979870 5.136848 2.813853 3.512491 3.123317 4.625884 2.122054 4.354729 1.097669 2.157152 5.651964 5.540486 4.733121 2.872763 4.141881 6.990910 6.841037 8.043547 7.977694 6.511005 6.046634 4.207058 5.267777 4.464157 0.000000 6.142780 2.624879 4.997470 3.381159 3.824450 3.341559 5.261313 2.148002 4.544922 1.096428 2.142498 6.103872 5.812218 4.808130 2.724444 4.076265 7.460433 7.005482 8.406375 8.206384 6.938976 5.512419 4.086629 5.861068 5.444307 1.773200 0.000000 6.207645 5.046804 6.402115 1.020120 2.054301 2.771122 2.606322 3.011763 3.971847 2.618320 2.044300 4.005451 4.519574 4.994790 4.288483 5.126704 5.118860 5.923024 6.383839 6.720569 6.603599 7.396066 2.947146 2.954072 2.410166 2.567869 3.653425 0.000000 7.485087 4.935530 7.029840 2.099100 3.355282 3.899492 4.541535 3.458681 5.314684 2.158294 1.095547 5.828905 6.138756 6.132324 4.651118 5.863024 6.980514 7.501717 8.193902 8.418382 8.160627 7.725721 3.636583 4.703364 4.708535 2.403987 2.538562 2.423601 0.000000 6.618466 4.672600 6.393414 2.108005 2.629111 3.132172 4.071233 2.924160 4.438732 2.174651 1.097312 5.059378 5.209803 5.296923 4.139983 5.178826 6.214953 6.460154 7.286440 7.388804 7.535730 6.869063 2.437449 4.294616 4.604288 3.061573 2.406250 2.953267 1.758048 0.000000 6.283811 8.554421 8.280112 5.025683 4.095336 4.922904 2.727060 6.295981 4.665477 6.974168 6.345682 2.166542 3.435532 5.912810 7.249083 7.085428 1.086921 3.872268 2.143841 3.386843 6.560860 9.068802 4.191697 2.419763 3.148237 7.349368 7.910324 5.199879 7.080211 6.461193 0.000000 2.233133 6.429094 4.772385 6.352683 4.927863 4.191321 4.714592 5.187611 2.826990 6.612313 6.946273 3.420806 2.192452 2.822998 5.163697 4.150269 3.865296 1.083714 3.366966 2.108223 2.984423 5.139875 4.964729 5.520840 5.113617 7.166051 7.190167 6.602839 8.021745 6.910351 4.951754 0.000000 6.151527 9.587251 8.618779 7.047660 5.826128 6.193127 4.671284 7.588715 5.397177 8.592725 8.214100 3.408081 3.914450 6.293813 8.223475 7.659033 2.151952 3.402609 1.085726 2.151113 6.364622 9.218796 5.777088 4.698695 5.089815 9.055987 9.438915 7.267783 9.095295 8.205601 2.467629 4.252491 0.000000 4.519668 8.690189 7.145291 7.541826 6.119586 5.894660 5.387504 7.131597 4.694742 8.422226 8.429781 3.875338 3.423166 5.088383 7.368708 6.469664 3.390754 2.155548 2.149183 1.086408 4.822643 7.534400 6.058844 5.849978 5.812791 8.954243 9.120288 7.792318 9.453590 8.365192 4.282477 2.409720 2.476912 0.000000 4.598200 0.972574 2.210818 5.937646 5.700013 4.336823 6.756255 3.193988 4.590485 3.802895 5.287037 6.983519 6.055958 3.771188 1.913489 2.379544 8.344087 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3.237770 4.634736 3.834983 5.337255 7.032305 6.112190 3.810399 1.941271 2.401482 8.405022 6.870354 8.962819 8.272716 5.063012 3.145114 6.254395 7.742853 6.606809 3.911217 3.573598 6.084645 5.984193 5.645569 9.163821 6.510838 10.056876 8.943144 0.000000 2.132836 5.667586 3.918653 6.611955 5.542594 4.472441 5.203380 5.023719 3.349904 6.432444 7.194299 4.535901 3.577681 2.724388 4.616568 3.549487 5.321156 3.635104 5.350289 4.586302 1.105829 4.592338 6.170429 6.228125 4.841487 6.542226 7.095910 6.454946 8.132354 7.590933 6.208924 3.415751 6.247928 5.053555 5.532973 0.000000 2.136892 4.790376 2.557299 7.183628 6.237604 4.866602 6.308908 4.953376 3.913723 6.339774 7.412045 5.808051 4.652969 2.709314 4.065840 2.846111 6.784429 4.744915 6.836890 5.908327 1.105640 3.196421 6.830610 7.399681 5.987652 6.429260 6.760701 7.080870 8.329914 7.776152 7.714981 4.207614 7.791835 6.297041 4.372598 1.813453 0.000000 2.070685 6.305037 3.936554 7.977128 6.797256 5.597321 6.611913 6.058416 4.319333 7.546527 8.400189 5.719809 4.514150 3.329314 5.378310 4.039068 6.380842 4.072277 6.068827 4.971237 1.100906 4.035310 7.230483 7.639743 6.437072 7.783617 8.026175 7.965556 9.399978 8.635668 7.380866 3.395511 6.891806 5.091044 5.943905 1.806850 1.811765 0.000000 3.901846 4.312774 2.071358 8.422626 7.611472 6.086993 8.300099 5.620476 5.480966 6.763641 8.048400 7.902869 6.570775 4.111942 4.299825 3.344827 9.015883 6.602312 9.031770 7.909716 4.153745 1.100746 7.888841 9.373778 8.278190 7.082050 6.605500 8.612111 8.926355 8.106724 10.011035 5.766440 10.032731 8.172531 3.493513 5.155736 3.528481 4.415511 0.000000 3.680230 3.661906 2.136707 7.326809 6.506345 5.068234 7.396767 4.616488 4.625707 5.710173 6.845280 7.050187 5.757301 3.497489 3.481709 2.746998 8.195266 5.893008 8.288597 7.232463 4.520934 1.106321 6.595680 8.404206 7.578505 6.267408 5.457778 7.700500 7.758699 6.715651 9.165209 5.138702 9.310619 7.581229 3.152990 5.425871 4.192294 4.959937 1.811072 0.000000 2.379896 4.580298 2.131266 7.603891 6.555852 5.108286 7.089700 5.050705 4.208177 6.416063 7.466823 6.462178 5.062015 2.886319 4.001193 2.732417 7.458742 4.899635 7.346163 6.166023 3.052327 1.102741 6.732751 8.144853 7.196441 6.897126 6.456224 7.876300 8.465954 7.440447 8.497891 4.001612 8.318225 6.385604 4.063848 4.084751 2.910456 3.261395 1.814186 1.809624 0.000000 0.3624508 0.2731499 0.1643835 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= 253 253 253 253 253 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 74439 LenC2= 13036 LenP2D= 41846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.01D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 253 253 253 253 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -976.119134805843 -976.217617955611 -0.098483149768 -976.398178487386 -0.180560531775 -976.414975946909 -0.016797459523 -976.426754735326 -0.011778788416 -976.428221571730 -0.001466836405 -976.428266831562 -0.000045259832 -976.428279671245 -0.000012839683 -976.428433521753 -0.000153850508 -976.428433391989 0.000000129764 -976.428434011707 -0.000000619718 -976.428434177496 -0.000000165789 -976.428434215240 -0.000000037744 -976.428434216778 -0.000000001538 -976.428434216865 -0.000000000088 -976.428434216856 0.000000000010 -976.428434217 16 9.730743757572e+02 -5.975168000453e+03 2.176973326093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072962. IVT= 221936 IEndB= 221936 NGot= 2818572288 MDV= 2260186187 LenX= 2260186187 LenY= 2260119182 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.02896228e-01 -6.39459218e-01 -1.63042881e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 0.012626767 -0.026284629 0.028663502 -0.020967547 0.022681662 0.001425626 -0.023347525 -0.015691019 -0.034355412 0.010062822 0.007376911 0.011985742 0.006892293 0.000219998 -0.013995949 -0.004710462 -0.003168378 0.005331051 0.002759162 -0.004828082 0.009553573 0.006936897 0.012828041 -0.001854927 0.012179676 0.002129231 0.001071707 -0.008057605 0.000882450 0.008073454 -0.006129182 0.003232033 -0.004794947 0.001349275 0.010839151 -0.005603450 -0.007694753 -0.000729819 -0.000012787 -0.004882278 0.011485377 -0.008637275 0.011164250 0.001619991 0.000999280 0.019882712 0.011848726 0.009474384 -0.002759889 0.005906392 -0.000332887 0.004673296 -0.012649674 0.009131726 0.016510115 -0.001075252 -0.001599371 -0.000775404 -0.007914647 0.002603662 0.001450312 -0.007829161 -0.017425187 -0.003929973 -0.011663989 0.018420475 0.003032588 0.003113806 0.005856384 0.001029629 0.004204264 -0.000333358 -0.005676907 0.002952808 -0.007605811 -0.005567776 0.002884999 -0.005572839 -0.008881448 -0.002045588 -0.000320924 0.001549969 0.001193698 -0.010695513 -0.002270229 0.006544630 -0.001166626 0.003732981 -0.001295023 0.005063656 0.001558150 0.006646114 -0.001251146 -0.009708242 -0.001310667 -0.001966027 0.007316056 -0.000369198 0.000021016 0.001896768 -0.005792268 0.002045742 -0.009777415 -0.016520012 -0.004713115 0.004799559 0.005206409 -0.005246559 -0.007712188 0.000182730 -0.004987790 0.002554683 -0.004674593 0.002954962 -0.002868885 -0.003717966 -0.003672279 -0.003640825 0.005542578 0.008093659 0.005400573 -0.001962034 0.005374577 0.034355412 0.009096087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -976.451352012924 -976.451408453731 -0.000056440806 -976.451404535020 0.000003918711 -976.451409667109 -0.000005132089 -976.451444213336 -0.000034546227 -976.451444700670 -0.000000487334 -976.451444624251 0.000000076419 -976.451445000595 -0.000000376345 -976.451445022068 -0.000000021473 -976.451445022718 -0.000000000649 -976.451445022786 -0.000000000069 -976.451445022803 -0.000000000016 -976.451445023 12 9.716493402178e+02 -5.923240652450e+03 2.151981493313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072962. IVT= 221936 IEndB= 221936 NGot= 2818572288 MDV= 2260186187 LenX= 2260186187 LenY= 2260119182 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= 33411 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 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 -18.798646 -18.789093 -18.782137 -13.976886 -9.962907 -9.961068 -9.958215 -9.948494 -9.942630 -9.928458 -9.915412 -9.914007 -9.911631 -9.909988 -9.909686 -9.907073 -9.897736 -9.896087 -9.895649 -9.895312 -9.893276 -9.890411 -0.982277 -0.960288 -0.945970 -0.834262 -0.785067 -0.766670 -0.721875 -0.701642 -0.690800 -0.667217 -0.656570 -0.635589 -0.632642 -0.607413 -0.566716 -0.562498 -0.554978 -0.532024 -0.515985 -0.501968 -0.484525 -0.469129 -0.453783 -0.445492 -0.433694 -0.419969 -0.412712 -0.408174 -0.400879 -0.399951 -0.396348 -0.388208 -0.383103 -0.381151 -0.376031 -0.361549 -0.352729 -0.345115 -0.340197 -0.332956 -0.327108 -0.319681 -0.316522 -0.316223 -0.306916 -0.299945 -0.294141 -0.286562 -0.276562 -0.271420 -0.258424 -0.227244 -0.220625 -0.211092 -0.200417 -0.177773 -0.167368 -0.054669 -0.034945 -0.024342 0.004375 0.013086 0.046718 0.068921 0.077967 0.086630 0.098154 0.101930 0.107994 0.115351 0.118623 0.119329 0.125164 0.132543 0.138442 0.141237 0.146499 0.149095 0.156962 0.158935 0.162041 0.167667 0.174276 0.177690 0.183181 0.185122 0.186262 0.189381 0.200143 0.204913 0.208558 0.213635 0.216357 0.225554 0.231544 0.236600 0.243996 0.247297 0.252703 0.254892 0.267129 0.269992 0.275814 0.287646 0.290954 0.295737 0.303035 0.309166 0.312671 0.314580 0.319742 0.327793 0.336999 0.344381 0.350275 0.355254 0.362368 0.371629 0.374247 0.374644 0.381231 0.386752 0.389378 0.401129 0.405886 0.412572 0.419959 0.420284 0.431334 0.434562 0.438497 0.440050 0.447038 0.462977 0.473913 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5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 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1S|2S|41 H 1S|2S 1.13232 0.85942 0.93718 0.92718 1.33677 1.02634 1.06482 0.46532 0.25435 0.31237 1.13230 0.85944 0.94821 0.89982 1.00485 1.14820 1.30146 0.26387 0.33076 0.52157 1.13232 0.85945 0.93652 0.92323 1.19177 1.09050 1.14210 0.39600 0.27742 0.38075 1.15941 0.83088 0.83956 0.76109 1.01956 1.05481 0.95750 0.22329 0.30003 0.10762 1.17433 0.81400 0.72467 0.61518 0.86912 0.80986 0.92120 0.04640 0.06382 0.22955 1.17436 0.81364 0.74474 0.48089 0.91137 0.90256 0.77060 -0.06540 -0.01079 0.19765 1.17423 0.81410 0.72034 0.68486 0.89309 0.89681 0.89686 0.22860 0.18223 0.18396 1.17431 0.81381 0.74425 0.43701 0.91117 0.89751 0.80075 -0.16594 -0.09700 0.23209 1.17428 0.81373 0.73897 0.52361 0.90232 0.90652 0.81289 -0.10462 -0.17612 0.23795 1.17423 0.81418 0.72158 0.64147 0.90801 0.85457 0.92180 0.16556 0.09261 0.22390 1.17432 0.81422 0.72812 0.64688 0.80564 0.91486 0.91175 0.07634 0.19363 0.20975 1.17438 0.81379 0.75241 0.41246 0.92392 0.88274 0.77745 -0.14610 -0.11875 0.15021 1.17434 0.81375 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0.51217 0.25556 0.51055 0.24211 0.51429 0.25811 0.51385 0.25751 0.51249 0.26318 0.50853 0.22530 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 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 -0.316078 -0.410485 -0.330055 -0.253736 -0.268135 0.080387 -0.675096 0.252049 0.170473 -0.517913 -0.475516 0.377483 0.121139 0.056842 -0.077009 -0.009886 -0.459453 -0.367371 -0.247968 -0.262920 -0.525774 -0.522027 0.251359 0.252225 0.216043 0.226628 0.241955 0.244113 0.230247 0.221332 0.237514 0.287712 0.224773 0.224141 0.376657 0.232272 0.247338 0.227602 0.228642 0.224333 0.266164 0.00000 -4.85284587e-01 -8.78113410e-01 -2.74368651e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2335 -2.2319 -0.6974 2.6437 -122.7608 -119.1250 -126.7345 4.8441 -3.9939 -2.8625 0.1126 3.7484 -3.8611 4.8441 -3.9939 -2.8625 31.3934 -74.2465 -6.0895 -29.4202 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-0.000046396 -0.000047300 0.000036521 -0.000016610 0.000010505 -0.000036498 0.000016924 -0.000036171 -0.000037896 -0.000169739 0.000038916 -0.000117392 0.000290875 0.000014412 -0.000012386 -0.000044165 -0.000008020 -0.000012192 -0.000001011 -0.000002886 -0.000020656 0.000031852 0.000005762 -0.000008543 0.000030854 0.000006538 0.000008842 0.000025717 -0.000007792 -0.000000344 0.000029266 -0.000006666 -0.000006360 0.000003416 -0.000014402 0.000016334 -0.000020623 -0.000004718 -0.000017490 -0.000006199 0.000045286 -0.000023317 0.000008191 -0.000004174 0.000001604 -0.000004976 0.000011735 0.000025188 -0.000015238 -0.000018346 0.000014666 0.000032963 0.000001599 -0.000005440 0.000040711 0.000022129 -0.000010081 0.000048366 -0.000000309 0.000015880 0.000009486 0.000011099 0.000017624 -0.000001197 0.000003721 0.000002371 -0.000040990 -0.000006209 0.000011716 -0.000054619 278.1974999999998 AuxInfo=1/0/N:21,22,19,20,17,18,10,11,7,12,13,8,5,6,9,15,14,16,4,2,1,3/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:41OOONCC3CC3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s6;s8;s4s10;s7;s9s12;s1s9;s2s8;s3s14s15;s12;s13;s17;s18s19;s1;s3;s5;s7;s7;s10;s10;s4;s11;s11;s17;s18;s19;s20;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000158223 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,10,11,7,12,13,8,5,6,9,15,14,16,4,2,1,3/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:41OOONCC3CC3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s6;s8;s4s10;s7;s9s12;s1s9;s2s8;s3s14s15;s12;s13;s17;s18s19;s1;s3;s5;s7;s7;s10;s10;s4;s11;s11;s17;s18;s19;s20;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20996.inp" -scrdir="/scratch/" chk=000158223-Freq.chk nprocshared=8 mem=21GB #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 000158223 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000472 0.000107 0.050103 0.013726 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.870178e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1823.1583514532 258 604 258 79 79 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 41 41 41 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 0 278.1974999999998 AuxInfo=1/0/N:21,22,19,20,17,18,10,11,7,12,13,8,5,6,9,15,14,16,4,2,1,3/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:41OOONCC3CC3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s6;s8;s4s10;s7;s9s12;s1s9;s2s8;s3s14s15;s12;s13;s17;s18s19;s1;s3;s5;s7;s7;s10;s10;s4;s11;s11;s17;s18;s19;s20;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.857512 0.000000 2.876835 2.709640 0.000000 6.266821 5.114936 6.497720 0.000000 5.043642 4.989701 5.768164 1.481856 0.000000 3.770959 3.715921 4.227452 2.538666 1.541010 0.000000 5.162145 6.094319 6.453624 2.480187 1.538684 2.512053 0.000000 4.276659 2.435327 3.713055 2.870543 2.554376 1.417658 3.735342 0.000000 2.487394 4.255788 3.794880 3.835204 2.557039 1.436222 2.883601 2.500068 0.000000 5.798513 2.850663 4.921760 2.520501 2.997859 2.582258 4.327845 1.523211 3.909457 0.000000 6.575551 4.363178 6.218102 1.483373 2.453450 2.887645 3.806582 2.540584 4.315680 1.547530 0.000000 4.369218 6.520903 6.267563 3.814653 2.504926 2.910007 1.518019 4.314970 2.515681 5.271969 4.956139 0.000000 2.998359 5.747320 5.075728 4.332852 2.888150 2.521713 2.542438 3.843287 1.492620 5.101863 5.153380 1.432353 0.000000 1.420656 3.728553 2.505615 4.971125 3.856253 2.449386 4.253230 2.857364 1.426496 4.380080 5.180799 3.814771 2.571491 0.000000 3.733113 1.401342 2.394973 4.275806 3.844232 2.430091 4.855769 1.414179 2.854558 2.531636 3.846087 5.154429 4.345979 2.455720 0.000000 2.428383 2.430556 1.423148 5.143329 4.349066 2.808081 5.066897 2.458205 2.463881 3.841179 4.986728 4.958543 3.855101 1.413859 1.413074 0.000000 5.294301 7.921218 7.503427 4.925859 3.733205 4.309760 2.550123 5.719616 3.815982 6.626059 6.159780 1.412025 2.463889 5.008586 6.545294 6.253069 0.000000 2.872819 6.663723 5.473954 5.719605 4.251752 3.814057 3.839763 5.034784 2.564095 6.378368 6.484028 2.451803 1.423822 3.097159 5.289488 4.491756 2.814213 0.000000 5.221756 8.601857 7.770423 6.184232 4.872238 5.174781 3.853559 6.577177 4.350892 7.649836 7.311283 2.459869 2.858877 5.295309 7.200978 6.658949 1.413117 2.449266 0.000000 4.158769 8.040601 6.860848 6.508813 5.071091 4.965850 4.349274 6.280453 3.853396 7.533814 7.440625 2.831537 2.468231 4.493811 6.654297 5.895081 2.437613 1.410846 1.413134 0.000000 1.482157 5.340653 3.192370 6.984547 5.878450 4.628760 5.779190 5.026620 3.448632 6.494840 7.379271 5.064036 3.879639 2.428040 4.374718 3.101796 5.910614 3.778156 5.836145 4.864992 0.000000 3.066926 3.778597 1.485597 7.465480 6.591788 5.086266 7.300331 4.722997 4.461047 5.948381 7.142374 6.889056 5.557518 3.136689 3.496616 2.452334 8.012991 5.637855 8.063813 6.975717 3.631130 0.000000 5.361211 5.494502 6.208971 2.096972 1.111869 2.159029 2.156365 3.136172 2.954758 3.522132 2.768918 2.723370 3.070409 4.253859 4.364077 4.805805 3.747566 4.241570 4.768066 4.960303 6.395579 6.822825 0.000000 6.218926 7.013657 7.532155 2.682564 2.171078 3.472631 1.104201 4.611396 3.941900 4.949917 4.114148 2.175501 3.445389 5.335130 5.831994 6.133678 2.674463 4.606202 4.074617 4.856886 6.842884 8.360416 2.492145 0.000000 5.206518 5.968721 6.340817 2.735356 2.166900 2.767794 1.112840 3.783559 3.128671 4.353786 4.052196 2.171192 3.000293 4.312527 4.801188 5.026106 3.147457 4.299117 4.403833 4.861907 5.551702 7.354181 3.074386 1.786299 0.000000 6.229308 2.969274 5.169713 2.925398 3.612847 3.218292 4.709178 2.158363 4.473410 1.109804 2.188479 5.768246 5.670018 4.847437 2.902440 4.217516 7.118197 6.985416 8.198709 8.132532 6.695585 6.371219 4.338687 5.315542 4.476367 0.000000 6.238525 2.599263 4.966179 3.466035 3.904622 3.375157 5.323728 2.161208 4.588090 1.106656 2.203406 6.165042 5.857544 4.852276 2.718823 4.086511 7.517721 7.035635 8.465609 8.244985 7.007461 5.855581 4.221775 5.933897 5.426449 1.763540 0.000000 6.432712 5.208556 6.600772 1.032780 2.080285 2.897059 2.601990 3.126814 4.111898 2.761073 2.088070 4.047147 4.625807 5.165699 4.433241 5.299365 5.144978 6.046282 6.451458 6.824477 6.941382 7.715188 2.957115 2.824316 2.422974 2.766595 3.809199 0.000000 7.623298 4.988071 7.094359 2.120399 3.402106 3.946593 4.597050 3.486233 5.380870 2.194741 1.105023 5.875805 6.191294 6.219509 4.699485 5.933663 7.014502 7.544137 8.233980 8.455988 8.356709 8.071541 3.711090 4.732101 4.741858 2.442969 2.628650 2.443625 0.000000 6.689470 4.706139 6.432677 2.098109 2.659592 3.131669 4.120990 2.925655 4.452227 2.188644 1.107043 5.074130 5.204363 5.336973 4.156068 5.203260 6.206128 6.422480 7.263675 7.346561 7.674802 7.154886 2.511125 4.369053 4.619546 3.089659 2.465288 2.973570 1.780420 0.000000 6.326837 8.606663 8.414872 5.014911 4.065140 4.935308 2.745507 6.306799 4.682065 7.022526 6.362780 2.167320 3.451933 5.948307 7.268819 7.121209 1.096869 3.910986 2.178883 3.433917 6.879125 9.004366 4.084749 2.430935 3.291470 7.454480 7.960973 5.171157 7.093605 6.447269 0.000000 2.205533 6.447287 4.902525 6.344132 4.892767 4.153170 4.712430 5.172864 2.783012 6.610240 6.919658 3.440137 2.173601 2.803422 5.146608 4.136865 3.905611 1.091416 3.436729 2.172124 3.250305 4.846021 4.874589 5.561769 5.107986 7.234961 7.143664 6.688864 8.009577 6.822124 5.002354 0.000000 6.214783 9.696500 8.831577 7.071844 5.827022 6.239254 4.730396 7.648591 5.446579 8.676727 8.250392 3.450675 3.954667 6.371431 8.295848 7.744795 2.181475 3.444531 1.095796 2.184233 6.760074 9.081316 5.670194 4.766748 5.261831 9.217818 9.502594 7.326130 9.131751 8.179874 2.513063 4.344970 0.000000 4.567614 8.798449 7.369127 7.575404 6.123718 5.930841 5.445069 7.192457 4.733560 8.496072 8.455862 3.927470 3.455244 5.160297 7.439914 6.550938 3.434493 2.171888 2.180381 1.096015 5.215464 7.301709 5.957616 5.932822 5.940480 9.115534 9.152171 7.908425 9.488540 8.311901 4.345064 2.495961 2.520263 0.000000 4.707081 0.997690 2.123318 6.017041 5.759778 4.371063 6.765416 3.237770 4.634736 3.834983 5.337255 7.032306 6.112191 3.810399 1.941271 2.401483 8.405022 6.870355 8.962819 8.272716 5.063012 3.145114 6.254395 7.742853 6.606810 3.911218 3.573599 6.084645 5.984193 5.645569 9.163821 6.510838 10.056875 8.943143 0.000000 2.132835 5.667586 3.918653 6.611956 5.542594 4.472441 5.203380 5.023719 3.349903 6.432445 7.194298 4.535900 3.577681 2.724388 4.616568 3.549487 5.321156 3.635104 5.350289 4.586301 1.105829 4.592338 6.170428 6.228126 4.841487 6.542227 7.095910 6.454945 8.132354 7.590932 6.208924 3.415751 6.247928 5.053554 5.532973 0.000000 2.136892 4.790376 2.557299 7.183628 6.237604 4.866602 6.308908 4.953377 3.913723 6.339775 7.412045 5.808051 4.652969 2.709315 4.065840 2.846112 6.784429 4.744916 6.836890 5.908326 1.105640 3.196421 6.830610 7.399682 5.987652 6.429261 6.760702 7.080870 8.329915 7.776152 7.714981 4.207614 7.791835 6.297041 4.372599 1.813453 0.000000 2.070685 6.305037 3.936554 7.977128 6.797256 5.597321 6.611913 6.058416 4.319332 7.546527 8.400189 5.719810 4.514150 3.329314 5.378310 4.039068 6.380842 4.072278 6.068827 4.971237 1.100905 4.035310 7.230482 7.639744 6.437073 7.783617 8.026176 7.965556 9.399978 8.635667 7.380865 3.395512 6.891806 5.091043 5.943905 1.806850 1.811764 0.000000 3.901846 4.312774 2.071358 8.422627 7.611472 6.086993 8.300098 5.620476 5.480965 6.763641 8.048400 7.902869 6.570775 4.111942 4.299825 3.344828 9.015883 6.602312 9.031770 7.909715 4.153745 1.100746 7.888841 9.373778 8.278190 7.082051 6.605501 8.612111 8.926355 8.106724 10.011035 5.766440 10.032731 8.172531 3.493513 5.155736 3.528481 4.415510 0.000000 3.680229 3.661906 2.136707 7.326809 6.506344 5.068233 7.396766 4.616488 4.625706 5.710172 6.845279 7.050186 5.757300 3.497488 3.481708 2.746997 8.195266 5.893008 8.288596 7.232462 4.520933 1.106320 6.595679 8.404205 7.578504 6.267407 5.457778 7.700499 7.758698 6.715650 9.165208 5.138701 9.310618 7.581228 3.152989 5.425870 4.192293 4.959936 1.811072 0.000000 2.379895 4.580298 2.131266 7.603892 6.555851 5.108285 7.089699 5.050705 4.208176 6.416063 7.466822 6.462178 5.062015 2.886319 4.001192 2.732416 7.458742 4.899635 7.346162 6.166023 3.052327 1.102741 6.732750 8.144853 7.196441 6.897125 6.456224 7.876300 8.465953 7.440446 8.497890 4.001612 8.318224 6.385603 4.063848 4.084750 2.910456 3.261395 1.814186 1.809623 0.000000 C18H19NO3 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 0 278.1974999999998 AuxInfo=1/0/N:21,22,19,20,17,18,10,11,7,12,13,8,5,6,9,15,14,16,4,2,1,3/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:41OOONCC3CC3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s6;s8;s4s10;s7;s9s12;s1s9;s2s8;s3s14s15;s12;s13;s17;s18s19;s1;s3;s5;s7;s7;s10;s10;s4;s11;s11;s17;s18;s19;s20;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3624508 0.2731499 0.1643835 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= 74439 LenC2= 13036 LenP2D= 41846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.01D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 253 253 253 253 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -976.168955635831 -976.246655280694 -0.077699644863 -976.409941102443 -0.163285821749 -976.435197329624 -0.025256227181 -976.449627621162 -0.014430291538 -976.451361017581 -0.001733396420 -976.451425166766 -0.000064149185 -976.451442332224 -0.000017165458 -976.451520015075 -0.000077682851 -976.451519895977 0.000000119099 -976.451520633527 -0.000000737551 -976.451520744700 -0.000000111173 -976.451520765314 -0.000000020615 -976.451520766075 -0.000000000761 -976.451520766254 -0.000000000179 -976.451520766286 -0.000000000032 -976.451520766264 0.000000000023 -976.451520766 17 9.716489395994e+02 -5.923239895347e+03 2.151981083528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073390. IVT= 222364 IEndB= 222364 NGot= 2818572288 MDV= 2260185759 LenX= 2260185759 LenY= 2260118754 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863104. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 6.92D+02 1.98D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.40D+02 1.95D+00. 123 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 6.27D-01 6.28D-02. 123 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 2.74D-04 8.76D-04. 86 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 3.53D-08 1.35D-05. 8 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 6.72D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 7.12D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 588 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.781 11.927 242.904 0.305 9.823 120.023 551.714 28.330 445.349 8.297 35.187 209.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3481.900S Sat Sep 2 04:23:08 2017 -18.79865 -18.78909 -18.78215 -13.97688 -9.96292 -9.96108 -9.95824 -9.94850 -9.94263 -9.92846 -9.91542 -9.91402 -9.91165 -9.91001 -9.90968 -9.90707 -9.89773 -9.89609 -9.89564 -9.89531 -9.89329 -9.89040 -0.98228 -0.96029 -0.94598 -0.83426 -0.78507 -0.76667 -0.72188 -0.70165 -0.69080 -0.66722 -0.65657 -0.63559 -0.63265 -0.60741 -0.56672 -0.56250 -0.55498 -0.53202 -0.51599 -0.50197 -0.48453 -0.46914 -0.45378 -0.44549 -0.43370 -0.41997 -0.41271 -0.40818 -0.40088 -0.39995 -0.39635 -0.38821 -0.38310 -0.38115 -0.37603 -0.36155 -0.35273 -0.34512 -0.34020 -0.33296 -0.32711 -0.31968 -0.31652 -0.31622 -0.30692 -0.29995 -0.29414 -0.28656 -0.27656 -0.27143 -0.25843 -0.22725 -0.22063 -0.21109 -0.20042 -0.17777 -0.16737 -0.05466 -0.03495 -0.02434 0.00437 0.01307 0.04671 0.06892 0.07796 0.08662 0.09815 0.10191 0.10799 0.11534 0.11862 0.11932 0.12515 0.13253 0.13844 0.14123 0.14650 0.14907 0.15696 0.15894 0.16202 0.16766 0.17427 0.17768 0.18317 0.18512 0.18625 0.18938 0.20014 0.20491 0.20855 0.21362 0.21636 0.22553 0.23153 0.23659 0.24399 0.24729 0.25269 0.25488 0.26710 0.26998 0.27580 0.28763 0.29094 0.29572 0.30302 0.30909 0.31266 0.31454 0.31973 0.32780 0.33699 0.34436 0.35028 0.35524 0.36234 0.37158 0.37422 0.37465 0.38124 0.38675 0.38937 0.40111 0.40587 0.41256 0.41990 0.42021 0.43133 0.43456 0.43849 0.44002 0.44703 0.46296 0.47389 0.48090 0.48811 0.49336 0.50158 0.51763 0.52351 0.53749 0.55599 0.55969 0.56817 0.58138 0.58336 0.59603 0.60061 0.60716 0.62352 0.63168 0.64629 0.64951 0.65764 0.67352 0.69635 0.70651 0.74092 0.75010 0.76630 0.78391 0.79674 0.80084 0.84297 0.84625 0.85911 0.87411 0.88146 0.89151 0.90313 0.90519 0.92518 0.93548 0.94880 0.96284 0.96702 0.97374 0.98024 0.98616 1.00633 1.01014 1.01740 1.05091 1.05220 1.06652 1.08202 1.10910 1.11474 1.11572 1.12796 1.13759 1.13898 1.14342 1.15607 1.17397 1.18061 1.19755 1.20380 1.21494 1.22905 1.24603 1.26112 1.27256 1.31345 1.34404 1.36386 1.41139 1.47300 1.49650 1.62266 1.72183 1.74211 1.78428 22.28705 22.45899 22.51312 22.53350 22.55361 22.56207 22.59542 22.62033 22.63227 22.64418 22.67798 22.70265 22.70794 22.72783 22.74092 22.76119 22.80452 22.85892 31.54037 41.52560 41.54386 41.56959 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 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 -0.316046 -0.410488 -0.330029 -0.253660 -0.267633 0.079704 -0.675247 0.251570 0.171041 -0.517818 -0.475716 0.377745 0.121121 0.057031 -0.076778 -0.010353 -0.459541 -0.367333 -0.247935 -0.263000 -0.525832 -0.522037 0.251291 0.252238 0.216109 0.226651 0.241966 0.244082 0.230281 0.221372 0.237535 0.287706 0.224754 0.224155 0.376644 0.232298 0.247350 0.227623 0.228639 0.224362 0.266176 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 O O O N C C C C C C C C C C C C C C C C C C -0.316046 -0.033844 -0.330029 -0.009578 -0.016341 0.079704 -0.206899 0.251570 0.171041 -0.049202 -0.024062 0.377745 0.121121 0.057031 -0.076778 -0.010353 -0.222006 -0.079628 -0.023181 -0.038845 0.181440 0.197140 0.00000 5.80747278e-01 -8.18446327e-01 2.73268087e-01 2.90781469e+02 1.19274614e+01 2.42904234e+02 3.05411849e-01 9.82320925e+00 1.20023073e+02 -4.6288 -0.0009 -0.0006 -0.0004 2.3822 10.1060 48.8010 53.4720 75.8214 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.7770 53.4053 75.7694 89.5354 97.4000 112.6109 140.3327 143.6287 164.0101 164.9443 206.5957 218.3016 235.0902 256.8191 274.4262 302.0953 303.9479 317.6949 335.6762 366.3394 386.6246 397.0852 411.5149 438.8464 455.0070 503.3843 519.3841 535.2549 553.0373 581.4736 592.0779 596.0352 633.1170 662.7164 678.7442 697.6336 732.8710 746.3095 763.5367 774.9765 793.4443 796.5487 839.2291 881.8250 882.8569 902.7240 929.0464 951.8650 954.5514 987.0982 988.0435 990.1907 1017.0907 1044.0123 1058.7624 1083.6261 1103.2279 1113.3634 1116.8892 1118.3468 1131.6679 1149.5180 1154.2100 1159.6750 1167.5588 1176.8047 1195.8585 1207.7374 1218.7327 1230.7537 1238.7602 1288.0186 1300.9855 1305.2980 1321.1316 1334.4885 1340.3873 1354.4408 1367.9332 1370.9629 1406.7828 1420.8489 1431.9430 1444.1296 1446.2901 1449.4242 1455.8577 1457.0480 1460.5192 1461.9855 1462.7319 1474.7556 1486.7759 1491.0384 1575.7816 1585.4247 1599.6127 1612.2059 2933.1264 2949.3691 2965.0616 2972.1489 2979.5623 2991.3573 3025.9110 3053.1294 3057.4006 3069.7905 3085.0183 3116.2179 3117.4571 3126.8363 3130.2193 3153.6833 3187.5333 3393.4407 3453.9571 4.4833 3.0866 3.4656 3.3405 3.2715 3.2769 3.0363 4.4036 1.0843 1.1389 3.2921 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