Gaussian 09 GINC-KIMIK2080 CBGUSER 000068856 EM64L-G09RevD.01 3-Jun-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 400.6831031999997 0 1 AuxInfo=1/0/N:29,28,27,25,26,23,24,21,17,16,20,15,10,22,11,13,12,14,18,19,1,2,9,8,7,4,5,6,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,24.2,26.1,27.1,28.1/rA:46ClFOO1O1O1NN2NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7s10;s8;s8s10;s4s7s12;s13;s10;s11;s3s5s12;s6s7s9;s1s16;s17s20;s2s15;s15;s22;s23;s24s25;s3;s9;s27;s12;s16;s17;s21;s23;s9;s24;s25;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3256.inp" -scrdir="/scratch/" chk=000068856.chk nprocshared=4 mem=3GB #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 000068856 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 35 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 15 15 16 16 17 17 20 21 22 23 23 24 24 25 25 26 27 27 27 28 28 28 29 29 29 20 22 18 27 14 18 19 11 14 19 12 13 19 28 35 11 13 16 17 14 18 30 15 22 23 20 31 21 32 21 33 24 25 34 26 36 26 37 38 29 39 40 41 42 43 44 45 46 1.7202 1.3408 1.3634 1.4312 1.2343 1.2236 1.2343 1.4499 1.409 1.428 1.4509 1.291 1.3948 1.4442 1.0146 1.4108 1.4926 1.4082 1.4115 1.5152 1.4953 1.0964 1.4914 1.3896 1.3898 1.3915 1.0887 1.3967 1.0879 1.3869 1.0871 1.3949 1.3949 1.0859 1.3949 1.0859 1.3947 1.0861 1.0859 1.5137 1.0958 1.0957 1.0922 1.0929 1.093 1.0951 1.0949 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 11 11 14 12 19 19 28 11 11 13 7 7 10 8 8 8 14 14 18 8 8 10 4 4 7 13 13 22 10 10 20 11 11 21 3 3 5 6 6 7 1 1 16 17 17 20 2 2 15 15 15 25 22 22 26 23 23 26 24 24 25 3 3 3 29 29 39 9 9 9 41 41 42 27 27 27 44 44 45 3 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 27 14 19 19 13 28 35 35 13 16 16 10 17 17 14 18 30 18 30 30 10 15 15 7 12 12 22 23 23 20 31 31 21 32 32 5 12 12 7 9 9 16 21 21 20 33 33 15 24 24 25 34 34 26 36 36 26 37 37 25 38 38 29 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 115.4465 121.4443 117.1798 121.2056 117.4696 122.6347 119.3737 117.7322 123.2388 120.3687 116.3918 123.9924 118.5948 117.4025 104.8125 105.859 112.8918 113.9192 112.8305 106.4559 123.7373 117.1971 119.0655 124.0321 120.0632 115.8918 119.7749 119.4833 120.7418 120.7866 120.3832 118.8241 121.8137 121.2194 116.8998 126.418 109.5286 124.0534 123.8439 122.5039 113.615 120.218 120.1578 119.6237 119.9871 119.1128 120.8913 120.9274 119.4449 119.6277 119.6256 122.3718 117.9709 120.0005 119.9817 120.0178 120.0032 120.0203 119.975 120.0012 119.9951 120.0036 109.0102 109.4656 109.4448 109.7576 109.7513 109.3971 108.5942 108.4651 110.2155 109.8812 110.112 109.5453 110.5954 110.6078 110.9626 106.8574 108.8514 108.8518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 18 18 18 14 14 19 19 11 11 19 19 11 11 14 14 13 13 13 12 12 28 28 35 35 19 19 19 35 35 35 13 13 16 16 11 11 16 16 11 11 13 13 7 7 10 10 8 8 18 18 30 30 8 8 14 14 30 30 8 8 10 10 13 13 23 23 13 13 22 22 10 10 31 31 11 11 32 32 1 1 16 16 2 2 15 15 15 15 34 34 22 22 36 36 23 23 37 37 3 3 3 39 39 39 40 40 40 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 27 18 18 27 27 27 11 11 11 11 14 14 14 14 19 19 19 19 12 12 12 13 13 19 19 19 19 28 28 28 28 28 28 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 5 12 29 39 40 10 17 10 17 4 12 4 12 6 9 6 9 14 18 30 10 15 6 7 6 7 41 42 43 41 42 43 7 17 7 17 8 15 8 15 20 31 20 31 21 32 21 32 4 7 4 7 4 7 3 5 3 5 3 5 22 23 22 23 2 24 2 24 25 34 25 34 1 21 1 21 20 33 20 33 17 33 17 33 26 36 26 36 26 37 26 37 25 38 25 38 24 38 24 38 44 45 46 44 45 46 44 45 46 -0.0025 179.9816 -179.9986 59.9361 -59.9535 28.7929 -150.0059 -146.5177 34.6834 -162.1587 16.5275 12.9636 -168.3502 25.3121 -156.8621 -150.0104 27.8154 72.7565 -166.5061 -50.4267 3.4348 -176.673 0.0073 -177.8515 -174.0059 8.1353 158.8349 -81.7842 38.1382 -27.059 92.322 -147.7557 2.9491 -178.2389 -177.3596 1.4524 -46.0441 134.0657 134.2533 -45.637 -1.4831 177.6064 178.2287 -2.6819 178.3545 1.4256 -0.5238 -177.4527 93.8769 -84.865 -21.3696 159.8885 -142.9004 38.3576 -178.5777 1.4067 -63.9484 116.036 61.0532 -118.9623 -29.8698 150.0975 150.0276 -30.0051 -0.0068 179.9613 -179.9738 -0.0056 -179.9649 -2.0553 0.0021 177.9118 -179.7287 0.5145 1.1679 -178.5889 -0.4166 -179.3519 176.6385 -2.2968 -179.3304 -0.4143 0.4266 179.3426 179.9781 0.0057 0.0095 -179.9629 -0.0026 179.5393 -178.0036 1.5383 -0.01 -179.8937 179.9624 0.0787 0.0065 179.8902 -179.5356 0.3481 59.0599 -59.1222 179.9644 178.9448 60.7627 -60.1507 -60.7958 -178.9779 60.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 276 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= 22578 NPrTT= 116099 LenC2= 18668 LenP2D= 56949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.16D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00154 0.00234 0.00582 0.00591 0.00818 0.00980 0.01313 0.01385 0.01517 0.01738 0.01787 0.01872 0.01907 0.02041 0.02051 0.02100 0.02156 0.02157 0.02157 0.02160 0.02164 0.02175 0.02188 0.02191 0.02205 0.02208 0.02233 0.02307 0.02553 0.02925 0.03277 0.04188 0.04628 0.05401 0.05480 0.05572 0.05673 0.05825 0.06593 0.06699 0.07571 0.07742 0.08853 0.11253 0.13588 0.14717 0.15542 0.15742 0.15896 0.15992 0.15997 0.15999 0.16000 0.16001 0.16004 0.16024 0.16051 0.16089 0.16173 0.18243 0.19203 0.21395 0.21758 0.21959 0.22169 0.22436 0.22558 0.23263 0.23647 0.23847 0.24357 0.24681 0.24808 0.24861 0.24940 0.25002 0.25056 0.25193 0.25456 0.25703 0.28030 0.29173 0.29483 0.31091 0.31445 0.32713 0.33050 0.34065 0.34145 0.34156 0.34238 0.34306 0.34384 0.34432 0.34440 0.34772 0.34975 0.35081 0.35174 0.35272 0.35285 0.35290 0.35400 0.36071 0.36438 0.37136 0.39217 0.39966 0.40139 0.40378 0.40765 0.41442 0.42438 0.43462 0.43984 0.45095 0.45493 0.46267 0.46462 0.46498 0.47264 0.47875 0.48837 0.49301 0.51896 0.55302 0.66820 0.76987 0.85924 0.89000 0.93183 RFO step: Lambda=-9.64760115D-09. 1 2 0.00080400 0.00000072 0.00000068 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 3.43856 2.64826 2.64065 2.82772 2.39048 2.34504 2.38348 2.74400 2.66796 2.82036 2.79517 2.48968 2.58102 2.77366 1.95501 2.69434 2.82898 2.68755 2.67551 2.91810 2.90401 2.10051 2.82009 2.67904 2.68910 2.64807 2.06618 2.65777 2.06398 2.66537 2.06595 2.65510 2.66403 2.06979 2.66832 2.06698 2.67366 2.06812 2.06898 2.88122 2.08811 2.08777 2.08851 2.08838 2.07991 2.08499 2.08528 2.08870 2.01980 2.11243 2.01231 2.15813 2.05025 2.11303 2.05083 2.11790 2.12799 2.07612 2.07691 2.12355 2.06354 2.09461 1.88964 1.93375 1.96916 1.90266 1.88270 1.88445 2.15428 2.06632 2.06249 2.15891 2.12510 1.99734 2.14992 2.09324 2.03946 2.09080 2.08650 2.10579 2.10890 2.08583 2.08829 2.17450 1.87778 2.23087 2.08251 2.19356 2.00707 2.07981 2.07881 2.12456 2.07125 2.10617 2.10575 2.09545 2.04362 2.14331 2.11988 2.07094 2.09216 2.07681 2.08038 2.12598 2.09266 2.09181 2.09871 2.09397 2.08786 2.10133 1.86499 1.88711 1.88443 1.96647 1.96736 1.89020 1.93104 1.92946 1.89983 1.89803 1.90214 1.90295 1.93523 1.93745 1.91509 1.89339 1.89096 1.89050 -0.07616 3.05676 -3.10077 1.06134 -0.98013 0.95563 -2.24441 -2.15992 0.92323 3.02986 -0.17587 -0.14003 2.93743 0.10066 -3.04979 -3.01412 0.11861 1.30881 -2.88876 -0.77356 0.00481 3.13077 0.03666 -3.09542 3.12164 -0.01044 2.06281 -2.11668 -0.02692 -1.01998 1.08371 -3.10971 -0.14471 3.05634 3.06837 -0.01376 -0.71901 2.43819 2.35107 -0.77493 0.01579 -3.14025 -3.05643 0.07071 -3.08273 0.03909 0.00142 3.12325 1.85653 -1.22231 -0.24855 2.95580 -2.29059 0.91375 2.79236 -0.35827 -1.41304 1.71952 0.62790 -2.52273 -0.68483 2.41940 2.44197 -0.73699 -0.09995 3.08618 3.07794 -0.01912 -3.08230 0.03754 0.02424 -3.13910 3.13034 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0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00006 0.00001 0.00001 0.00002 -0.00010 0.00006 0.00010 0.00004 0.00000 -0.00009 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00077 -0.00080 -0.00079 -0.00011 -0.00011 -0.00005 -0.00005 -0.00002 0.00007 -0.00009 0.00001 0.00010 0.00006 0.00016 0.00012 -0.00004 -0.00006 -0.00009 -0.00009 0.00000 0.00001 0.00005 0.00000 0.00003 0.00235 0.00237 0.00235 0.00236 0.00238 0.00237 -0.00004 -0.00004 -0.00009 -0.00009 0.00015 0.00006 0.00020 0.00011 0.00007 0.00005 0.00002 -0.00001 0.00005 0.00004 0.00004 0.00003 0.00013 0.00004 0.00014 0.00004 0.00015 0.00005 -0.00027 -0.00025 -0.00023 -0.00021 -0.00023 -0.00020 -0.00040 -0.00035 -0.00031 -0.00026 -0.00003 0.00004 -0.00008 -0.00001 -0.00001 0.00001 0.00003 0.00005 -0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00006 0.00005 -0.00001 -0.00002 -0.00004 -0.00001 -0.00006 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00025 -0.00027 -0.00026 -0.00023 -0.00025 -0.00024 -0.00020 -0.00022 -0.00021 3.43856 2.64828 2.64055 2.82774 2.39050 2.34505 2.38349 2.74402 2.66796 2.82035 2.79514 2.48966 2.58100 2.77363 1.95501 2.69434 2.82895 2.68756 2.67551 2.91808 2.90407 2.10050 2.82012 2.67904 2.68906 2.64806 2.06618 2.65777 2.06398 2.66535 2.06595 2.65508 2.66403 2.06980 2.66833 2.06698 2.67365 2.06811 2.06898 2.88120 2.08811 2.08777 2.08849 2.08839 2.07992 2.08499 2.08527 2.08870 2.01983 2.11243 2.01232 2.15812 2.05027 2.11304 2.05086 2.11786 2.12803 2.07612 2.07687 2.12359 2.06352 2.09460 1.88970 1.93374 1.96913 1.90262 1.88273 1.88445 2.15431 2.06630 2.06247 2.15890 2.12506 1.99739 2.14988 2.09325 2.03949 2.09081 2.08650 2.10578 2.10892 2.08583 2.08827 2.17453 1.87782 2.23080 2.08254 2.19349 2.00711 2.07980 2.07882 2.12456 2.07124 2.10616 2.10576 2.09543 2.04364 2.14330 2.11986 2.07095 2.09217 2.07680 2.08041 2.12597 2.09266 2.09181 2.09871 2.09398 2.08785 2.10132 1.86501 1.88711 1.88437 1.96648 1.96737 1.89021 1.93094 1.92952 1.89993 1.89807 1.90214 1.90286 1.93525 1.93746 1.91508 1.89339 1.89095 1.89049 -0.07616 3.05678 -3.10154 1.06055 -0.98091 0.95552 -2.24452 -2.15997 0.92318 3.02983 -0.17579 -0.14011 2.93744 0.10076 -3.04973 -3.01396 0.11873 1.30877 -2.88882 -0.77365 0.00472 3.13077 0.03667 -3.09537 3.12164 -0.01041 2.06516 -2.11431 -0.02457 -1.01762 1.08609 -3.10735 -0.14476 3.05631 3.06827 -0.01385 -0.71886 2.43825 2.35127 -0.77481 0.01586 -3.14021 -3.05641 0.07070 -3.08268 0.03913 0.00146 3.12328 1.85666 -1.22228 -0.24841 2.95584 -2.29045 0.91380 2.79209 -0.35852 -1.41327 1.71931 0.62767 -2.52293 -0.68522 2.41905 2.44166 -0.73725 -0.09998 3.08622 3.07786 -0.01913 -3.08231 0.03755 0.02427 -3.13905 3.13031 -0.00562 0.00335 -3.13257 0.00888 -3.13900 -3.11291 0.02240 3.14041 0.00510 -0.00685 3.14103 -3.09775 0.03821 0.00048 3.13644 -0.01104 3.12608 -3.13064 0.00648 0.01375 -3.13506 -3.12205 0.01233 -0.00860 3.14026 3.13748 0.00316 1.05208 -1.05388 3.14027 3.12218 1.01622 -1.07281 -1.01517 -3.12113 1.07302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.004525 0.000804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.916857e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 15 15 16 16 17 17 20 21 22 23 23 24 24 25 25 26 27 27 27 28 28 28 29 29 29 20 22 18 27 14 18 19 11 14 19 12 13 19 28 35 11 13 16 17 14 18 30 15 22 23 20 31 21 32 21 33 24 25 34 26 36 26 37 38 29 39 40 41 42 43 44 45 46 1.8196 1.4014 1.3974 1.4964 1.265 1.2409 1.2613 1.4521 1.4118 1.4925 1.4791 1.3175 1.3658 1.4678 1.0345 1.4258 1.497 1.4222 1.4158 1.5442 1.5367 1.1115 1.4923 1.4177 1.423 1.4013 1.0934 1.4064 1.0922 1.4105 1.0933 1.405 1.4097 1.0953 1.412 1.0938 1.4148 1.0944 1.0949 1.5247 1.105 1.1048 1.1052 1.1051 1.1006 1.1033 1.1035 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 11 11 14 12 19 19 28 11 11 13 7 7 10 8 8 8 14 14 18 8 8 10 4 4 7 13 13 22 10 10 20 11 11 21 3 3 5 6 6 7 1 1 16 17 17 20 2 2 15 15 15 25 22 22 26 23 23 26 24 24 25 3 3 3 29 29 39 9 9 9 41 41 42 27 27 27 44 44 45 3 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 27 14 19 19 13 28 35 35 13 16 16 10 17 17 14 18 30 18 30 30 10 15 15 7 12 12 22 23 23 20 31 31 21 32 32 5 12 12 7 9 9 16 21 21 20 33 33 15 24 24 25 34 34 26 36 36 26 37 37 25 38 38 29 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 115.7263 121.0332 115.2967 123.652 117.4705 121.0676 117.5039 121.3468 121.9246 118.9529 118.9982 121.6706 118.2321 120.0125 108.2686 110.7959 112.8243 109.0146 107.8708 107.971 123.431 118.3912 118.172 123.6963 121.7593 114.4394 123.1811 119.9338 116.8526 119.7941 119.5477 120.6529 120.8312 119.509 119.6502 124.5897 107.5888 127.8194 119.3189 125.682 114.9969 119.1643 119.1068 121.7281 118.674 120.6746 120.6504 120.0607 117.0906 122.8023 121.4601 118.656 119.8722 118.9926 119.1972 121.8094 119.9003 119.8517 120.2474 119.9759 119.6257 120.3971 106.8558 108.1232 107.9697 112.6707 112.7214 108.3004 110.6403 110.5501 108.8524 108.7494 108.9849 109.0311 110.8803 111.0079 109.7266 108.4833 108.3443 108.3177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 18 18 18 14 14 19 19 11 11 19 19 11 11 14 14 13 13 13 12 12 28 28 35 35 19 19 19 35 35 35 13 13 16 16 11 11 16 16 11 11 13 13 7 7 10 10 8 8 18 18 30 30 8 8 14 14 30 30 8 8 10 10 13 13 23 23 13 13 22 22 10 10 31 31 11 11 32 32 1 1 16 16 2 2 15 15 15 15 34 34 22 22 36 36 23 23 37 37 3 3 3 39 39 39 40 40 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 18 18 27 27 27 11 11 11 11 14 14 14 14 19 19 19 19 12 12 12 13 13 19 19 19 19 28 28 28 28 28 28 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 5 12 29 39 40 10 17 10 17 4 12 4 12 6 9 6 9 14 18 30 10 15 6 7 6 7 41 42 43 41 42 43 7 17 7 17 8 15 8 15 20 31 20 31 21 32 21 32 4 7 4 7 4 7 3 5 3 5 3 5 22 23 22 23 2 24 2 24 25 34 25 34 1 21 1 21 20 33 20 33 17 33 17 33 26 36 26 36 26 37 26 37 25 38 25 38 24 38 24 38 44 45 46 44 45 46 44 45 -4.3637 175.1396 -177.6609 60.8105 -56.1572 54.7534 -128.5952 -123.7542 52.8972 173.5981 -10.0765 -8.0229 168.3026 5.7675 -174.7403 -172.6963 6.796 74.989 -165.5137 -44.3215 0.2754 179.3797 2.1006 -177.3543 178.857 -0.598 118.1904 -121.277 -1.5423 -58.4407 62.0919 -178.1734 -8.2915 175.1156 175.8045 -0.7884 -41.196 139.6978 134.7062 -44.4 0.9047 -179.9231 -175.1207 4.0514 -176.6275 2.2399 0.0814 178.9488 106.3712 -70.0333 -14.2409 169.3546 -131.2413 52.3541 159.9906 -20.5271 -80.961 98.5213 35.9758 -144.5419 -39.2377 138.6213 139.9144 -42.2266 -5.7265 176.8249 176.3531 -1.0955 -176.6029 2.151 1.3887 -179.8573 179.3551 -0.3211 0.1923 -179.4839 0.5077 -179.851 -178.3581 1.2832 179.9331 0.2917 -0.3905 179.9681 -177.4911 2.1863 0.0286 179.706 -0.63 179.1119 -179.369 0.3728 0.7876 -179.6261 -178.881 0.7053 -0.4942 179.9227 179.765 0.1818 60.2939 -60.3675 179.9395 178.9008 58.2394 -61.4536 -58.1539 -178.8153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 400.6831031999997 AuxInfo=1/0/N:29,28,27,25,26,23,24,21,17,16,20,15,10,22,11,13,12,14,18,19,1,2,9,8,7,4,5,6,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,24.2,26.1,27.1,28.1/rA:46ClFOO1O1O1NN2NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7s10;s8;s8s10;s4s7s12;s13;s10;s11;s3s5s12;s6s7s9;s1s16;s17s20;s2s15;s15;s22;s23;s24s25;s3;s9;s27;s12;s16;s17;s21;s23;s9;s24;s25;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.066270 0.000000 8.392977 5.463307 0.000000 8.068729 5.405543 3.036460 0.000000 8.416321 3.542235 2.310199 3.559116 0.000000 6.548715 7.523454 6.224673 3.980975 7.010497 0.000000 6.001874 5.591711 4.069425 2.335667 4.747369 2.350712 0.000000 6.230272 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10.033018 9.575820 8.460670 1.795635 1.796096 0.000000 9.831748 8.379805 2.679817 4.668730 4.676087 7.833106 5.896907 6.230657 6.600704 7.151669 6.498324 4.821946 7.173025 4.925168 8.574240 8.085364 6.888043 3.991116 6.773801 8.377707 7.838119 9.073214 9.646685 10.449741 10.957438 11.319996 2.177413 7.749015 1.103332 4.681552 8.750797 6.710028 8.350412 9.543128 5.847253 10.914404 11.788884 12.383721 3.114092 2.547546 8.300916 7.566230 8.492257 0.000000 9.336230 7.844847 2.682405 5.572771 4.685228 8.548507 6.433844 6.162165 7.667400 7.064738 6.695441 4.886162 7.054727 5.491168 8.384263 7.776029 7.080196 4.016720 7.570994 8.090100 7.775211 8.710886 9.578474 10.074902 10.843274 11.066604 2.179134 8.955884 1.103483 4.512972 8.289379 7.119916 8.295551 9.604872 6.975109 10.435922 11.749625 12.114164 2.549423 3.115634 9.528039 8.918536 9.603419 1.790805 0.000000 10.948169 8.703554 3.398502 5.898355 4.904844 9.403361 7.307879 7.007399 8.112517 8.280640 7.854593 5.763947 8.077736 6.180128 9.363135 9.165571 8.369352 4.582914 8.301665 9.587802 9.229454 9.613835 10.571754 10.938314 11.798886 11.964674 2.164240 9.287743 1.105291 5.694149 9.678191 8.320033 9.792381 10.628979 7.274750 11.238848 12.714973 12.987647 2.550988 2.551878 9.728722 9.146699 10.085038 1.790706 1.790528 0.000000 0.1524686 0.1143344 0.0970625 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= 316 316 316 316 316 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 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= 22578 NPrTT= 116099 LenC2= 18549 LenP2D= 56416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.59D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 314 315 315 315 315 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1795.02130254199 -1794.58789291849 0.433409623498 -1795.40617429760 -0.818281379106 -1795.47176233317 -0.065588035570 -1795.60094877759 -0.129186444421 -1795.61469009527 -0.013741317687 -1795.61678249180 -0.002092396524 -1795.61702088610 -0.000238394307 -1795.61706013906 -0.000039252955 -1795.61706445530 -0.000004316237 -1795.61707312658 -0.000008671283 -1795.61706615266 0.000006973921 -1795.61707591370 -0.000009761040 -1795.61707620665 -0.000000292950 -1795.61707621685 -0.000000010201 -1795.61707621705 -0.000000000199 -1795.61707621717 -0.000000000117 -1795.61707621718 -0.000000000010 -1795.61707622 18 1.789975211750e+03 -1.009890963422e+04 3.571619562148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 402653184 MDV= 402427083 LenX= 402427083 LenY= 402316418 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.26423269e-01 -9.17518178e-01 -7.69490958e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032801874 -0.013664903 -0.027617334 -0.017211236 0.031108583 -0.017397502 -0.002925984 -0.021795241 -0.005316188 -0.020407292 0.011878098 0.024805640 0.001037134 0.031586016 -0.000813255 0.021232795 -0.031113280 0.008376941 0.023205610 0.003790866 -0.017967147 -0.002202288 0.011516794 0.008997857 0.019331243 0.001227571 -0.018018229 0.007928953 0.012859033 0.006567850 -0.011721775 -0.006049663 -0.002980413 0.012239942 -0.002488928 -0.006613397 0.015961707 -0.011309929 0.003335757 0.000335043 0.001523358 -0.018701529 -0.033735470 -0.016549517 -0.019097703 0.004736525 0.000179267 -0.003106240 -0.008208792 -0.005603979 -0.004303386 -0.000734947 -0.010676912 0.009597383 -0.046820834 0.017982761 0.021356795 -0.015379304 0.015632144 0.016430128 -0.012462181 -0.011836983 0.003585164 0.027837167 -0.009714876 0.017830831 0.014382315 -0.009140471 0.009694466 0.003044237 0.014950859 -0.001295026 0.006977649 -0.010420254 0.005986583 0.007930539 0.002875943 0.002622275 -0.023326917 0.020383465 -0.004846102 0.001430454 -0.003146372 -0.001690045 -0.000186707 -0.009324141 -0.000758727 -0.000078311 -0.010842346 -0.006449245 0.002173913 0.003641048 0.002177118 -0.002286140 -0.000588713 0.004306356 0.000501730 -0.004416622 -0.002075712 -0.005317894 -0.003961191 -0.002964715 0.000380801 0.006565460 0.002419390 -0.000055634 0.006388979 -0.001127580 0.003372531 -0.004140819 0.002654649 0.005219004 0.002652306 0.001950438 0.004831434 0.006226141 -0.001667070 0.003162320 0.005434119 0.004602319 -0.004980696 0.001643725 0.004234715 -0.006720479 -0.011017433 0.001571518 0.002155008 -0.003306691 0.003952958 -0.003691267 -0.002388440 0.005023971 -0.000311327 -0.001876808 -0.006599989 -0.003444454 0.005327977 -0.000674573 0.046820834 0.012405249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1795.66110872114 -1795.66111667974 -0.000007958593 -1795.66111658876 0.000000090973 -1795.66111669917 -0.000000110404 -1795.66111670190 -0.000000002730 -1795.66111670389 -0.000000001994 -1795.66111670396 -0.000000000071 -1795.66111670398 -0.000000000022 -1795.66111670 8 1.788153662400e+03 -1.000285042686e+04 3.524705492567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 402653184 MDV= 402427083 LenX= 402427083 LenY= 402316418 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 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0.17844 1.17439 0.81415 0.75300 0.53037 0.88392 0.91605 0.81329 0.08676 0.06093 0.21053 1.17443 0.81413 0.75811 0.53156 0.90043 0.90110 0.79496 0.15876 -0.02146 0.18658 1.17444 0.81422 0.75100 0.60048 0.79766 0.81958 0.95736 0.06534 0.09942 0.13481 1.17423 0.81442 0.73228 0.70250 0.95384 0.88722 0.85152 0.19654 0.16439 0.13181 1.17422 0.81437 0.72608 0.68265 0.89824 0.92175 0.90115 0.17326 0.20510 0.17805 0.50161 0.19819 0.50910 0.20123 0.51152 0.21628 0.51013 0.22538 0.51352 0.22049 0.46575 0.15732 0.50894 0.23202 0.51453 0.24788 0.51444 0.24676 0.51291 0.25724 0.51242 0.25239 0.51023 0.25301 0.51063 0.25594 0.50491 0.22403 0.50866 0.26035 0.50880 0.26244 0.50719 0.27989 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 Cl F O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.037825 -0.170739 -0.272441 -0.250726 -0.182352 -0.265824 -0.350320 0.014521 -0.391448 0.219591 0.297552 -0.428373 -0.023072 0.217129 0.169822 -0.314607 -0.298995 0.223254 0.280041 -0.134565 -0.229572 0.178190 -0.323815 -0.369379 -0.243398 -0.198607 -0.214303 -0.608759 -0.674859 0.300202 0.289679 0.272204 0.264493 0.265996 0.376928 0.259043 0.237592 0.238795 0.229844 0.235188 0.236759 0.233427 0.271058 0.230988 0.228760 0.212921 0.00000 -3.10372193e-01 -9.49128694e-01 -1.64572984e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7889 -2.4124 -0.4183 2.5724 -142.0910 -183.9784 -165.6646 8.4877 11.8240 -7.4757 21.8203 -20.0671 -1.7533 8.4877 11.8240 -7.4757 8.6466 55.1132 116.7532 -26.0385 75.7442 72.0045 -32.4911 9.9703 -6.6280 44.2695 -7149.0662 -5359.1381 -3333.6423 330.4152 316.7805 366.9623 -53.7987 -70.3899 -217.7406 -1900.5946 -1702.8537 -1336.0245 -206.2239 111.6907 169.9728 0 -1795.6611167 7.051E-9 9.568E-6 16.2228933,-14.9193704,-1.3035229,6.3103834,8.7908904,-5.5580341 C01 [X(C20H17Cl1F1N3O4)] -0.3103722 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AuxInfo=1/0/N:29,28,27,25,26,23,24,21,17,16,20,15,10,22,11,13,12,14,18,19,1,2,9,8,7,4,5,6,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,24.2,26.1,27.1,28.1/rA:46ClFOO1O1O1NN2NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7s10;s8;s8s10;s4s7s12;s13;s10;s11;s3s5s12;s6s7s9;s1s16;s17s20;s2s15;s15;s22;s23;s24s25;s3;s9;s27;s12;s16;s17;s21;s23;s9;s24;s25;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000068856 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H17ClFN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.6831031999997 0 1 AuxInfo=1/0/N:29,28,27,25,26,23,24,21,17,16,20,15,10,22,11,13,12,14,18,19,1,2,9,8,7,4,5,6,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,24.2,26.1,27.1,28.1/rA:46ClFOO1O1O1NN2NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7s10;s8;s8s10;s4s7s12;s13;s10;s11;s3s5s12;s6s7s9;s1s16;s17s20;s2s15;s15;s22;s23;s24s25;s3;s9;s27;s12;s16;s17;s21;s23;s9;s24;s25;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4725.inp" -scrdir="/scratch/" chk=000068856-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000068856 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 35 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000273 0.000059 0.104903 0.025333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.452520e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2894.3301293901 332 776 332 108 108 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 0 400.6831031999997 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5.427704 4.702177 3.667525 5.287901 2.741526 1.452064 3.087474 3.705268 1.425785 0.000000 6.562059 4.137826 2.368972 2.457859 2.498031 4.843089 2.486312 1.479139 4.382565 2.825268 2.813560 0.000000 5.292609 2.939200 4.689682 4.119790 4.193467 4.615865 2.985510 1.317480 5.057977 1.497032 2.555654 2.391961 0.000000 6.965044 5.318544 3.058873 1.264991 3.370573 3.677042 1.411824 2.450381 2.856248 3.133326 2.493089 1.544192 3.039483 0.000000 5.597808 2.442161 6.008969 5.338106 5.106876 5.464470 4.258949 2.415062 6.074368 2.564691 3.789265 3.772559 1.492328 4.383572 0.000000 2.785628 4.612143 5.981578 5.753376 6.263986 4.679150 3.797175 3.627957 6.036444 1.422192 2.453307 4.034269 2.515551 4.500704 3.049217 0.000000 4.098422 6.634602 5.508909 4.670222 6.487927 2.827258 2.461315 4.444506 4.255218 2.461064 1.415821 4.002242 3.844571 3.608701 4.968308 2.822545 0.000000 7.894283 4.548716 1.397372 2.754329 1.240943 6.146731 3.787494 2.482632 5.223442 4.325851 4.306927 1.536739 3.689459 2.508465 4.879301 5.449523 5.400955 0.000000 6.789062 6.967155 5.464704 2.951141 5.871998 1.261285 1.492468 4.311643 1.365816 3.628947 2.487575 3.901514 4.164579 2.560468 5.198754 4.772630 2.993514 5.068030 0.000000 1.819606 5.978004 6.611043 6.410191 7.282250 4.707645 4.258854 4.815604 6.360780 2.442696 2.808929 4.913601 3.802073 5.174733 4.420889 1.401298 2.423032 6.326009 5.028513 0.000000 2.792345 6.879871 6.419609 5.976655 7.399366 3.922856 3.761928 5.168210 5.617009 2.849921 2.454318 4.922153 4.344109 4.836465 5.238061 2.455973 1.406432 6.324754 4.311206 1.410450 0.000000 6.468156 1.401400 6.410474 6.165460 5.155837 6.841855 5.462049 2.999989 7.245002 3.794201 5.059979 4.440357 2.559808 5.320186 1.417687 4.115919 6.250804 5.204586 6.482540 5.508217 6.451739 0.000000 5.533033 3.713155 7.180726 6.036703 6.353881 5.216619 4.652759 3.607135 6.188719 3.052130 4.128170 4.846709 2.524152 5.113019 1.423009 3.309308 5.127567 6.083725 5.244597 4.489233 5.293066 2.420182 0.000000 7.195004 2.394023 7.779628 7.397391 6.370066 7.801666 6.677093 4.358718 8.302162 4.979495 6.262208 5.819762 3.856647 6.611082 2.478320 5.121005 7.398440 6.539745 7.555542 6.458562 7.496691 1.405017 2.823100 0.000000 6.359804 4.199893 8.432066 7.286177 7.381007 6.404034 6.022972 4.797363 7.384169 4.431463 5.526461 6.136754 3.827965 6.441026 2.471091 4.490159 6.466414 7.264713 6.508948 5.605528 6.515689 2.799979 1.409742 2.447832 0.000000 7.148129 3.687921 8.693716 7.887935 7.386458 7.606721 6.910735 5.099560 8.357090 5.234734 6.454171 6.546179 4.348801 7.090201 2.857765 5.276019 7.488748 7.459648 7.561124 6.500490 7.523559 2.427145 2.444932 1.412014 1.414842 0.000000 9.538554 6.655344 1.496364 4.182298 2.772119 7.870602 5.612774 4.911728 6.645676 6.451495 6.185101 3.768944 6.054836 4.359848 7.284273 7.441991 6.958868 2.450923 6.736864 8.073066 7.870658 7.516370 8.508575 8.832795 9.699917 9.843341 0.000000 9.129579 8.917470 6.970924 3.946978 7.221029 2.868700 3.793679 6.283010 1.467759 6.043633 4.953415 5.840588 6.346550 4.317010 7.215663 7.203608 5.305535 6.636304 2.467550 7.423172 6.596202 8.408314 7.121044 9.351343 8.195772 9.248768 7.945131 0.000000 9.879926 7.915339 2.426280 5.036754 4.259995 8.382793 6.271201 6.072138 7.221939 7.212028 6.766327 4.770559 7.083891 5.194719 8.413066 8.092041 7.269682 3.723145 7.310529 8.494871 8.127931 8.750588 9.590862 10.105391 10.849715 11.080934 1.524677 8.455866 0.000000 5.818784 4.482990 2.431401 3.206946 3.277212 4.951358 2.684805 2.167696 4.842918 2.598034 2.548056 1.111540 2.653876 2.161828 4.096940 3.556135 3.468608 2.156649 4.163729 4.242914 4.226301 4.814186 5.142617 6.214454 6.474392 6.929681 3.910803 6.303178 4.633946 0.000000 2.918389 4.094076 6.492865 6.464157 6.513706 5.621024 4.686167 3.861358 6.918429 2.179858 3.444638 4.546020 2.712036 5.230739 2.765674 1.093375 3.915906 5.847210 5.696111 2.172875 3.445755 3.560781 3.054675 4.416059 4.013239 4.607311 7.896108 8.088726 8.638839 4.142727 0.000000 4.957996 7.558347 5.717467 4.662594 6.898416 2.604441 2.661433 5.158172 3.900508 3.447773 2.172751 4.501348 4.724371 3.810967 5.904621 3.914565 1.092213 5.775745 2.796500 3.415183 2.165833 7.202959 6.032527 8.365127 7.369860 8.435252 7.087096 4.807168 7.245759 4.020503 5.007935 0.000000 2.925878 7.930821 7.201117 6.816664 8.363839 4.479864 4.637507 6.238051 6.263283 3.943156 3.447233 5.897811 5.436928 5.739842 6.303919 3.444216 2.177636 7.245362 5.003267 2.181004 1.093256 7.507103 6.284592 8.516229 7.450159 8.490613 8.606664 7.113108 8.705472 5.141923 4.345572 2.504597 0.000000 5.172915 4.605010 7.236377 5.797031 6.674991 4.293379 4.126512 3.869127 5.538166 2.758930 3.568608 4.872891 2.713652 4.857920 2.172435 3.056965 4.423003 6.249121 4.505382 4.014760 4.626644 3.414060 1.095289 3.918376 2.173736 3.437242 8.630484 6.379493 9.608873 5.100777 3.115932 5.259636 5.568991 0.000000 8.542860 7.347344 4.848978 1.770005 5.088468 3.228636 2.512234 4.578024 1.034547 4.942748 3.948595 3.916224 4.991766 2.397955 6.080914 6.280062 4.674607 4.502787 2.059323 6.730935 6.065588 7.121049 6.406087 8.235165 7.614846 8.448100 5.796067 2.191909 6.435203 4.502699 7.111586 4.390947 6.776280 5.907326 0.000000 7.998715 2.593703 8.235250 8.113200 6.679015 8.835291 7.584699 5.038219 9.214852 5.904902 7.200764 6.470705 4.719843 7.384444 3.454415 6.017346 8.352455 6.994273 8.524311 7.354827 8.433050 2.160978 3.916437 1.093798 3.451017 2.195070 9.162767 10.288952 10.474106 6.874700 5.247032 9.325842 9.449310 5.011691 9.070801 0.000000 6.643549 5.294211 9.328430 7.947243 8.342346 6.551259 6.555981 5.719733 7.712543 5.089679 6.055588 6.991327 4.695513 7.129367 3.457323 5.064483 6.861146 8.186615 6.831835 6.005323 6.854039 3.894363 2.172783 3.440948 1.094400 2.181618 10.628688 8.362995 11.746103 7.310833 4.657193 7.709689 7.704833 2.500021 8.061812 4.362243 0.000000 7.941953 4.564262 9.746578 8.912502 8.351190 8.540407 7.964569 6.167892 9.315376 6.302971 7.514083 7.624033 5.443449 8.153389 3.952604 6.269336 8.513282 8.493103 8.546948 7.439218 8.494865 3.419728 3.439599 2.172770 2.183599 1.094860 10.860829 10.133045 12.124083 8.019331 5.549339 9.456335 9.427825 4.345145 9.425916 2.529898 2.520119 0.000000 9.750392 6.314429 2.118665 4.945334 2.719487 8.605530 6.272988 5.042791 7.486653 6.759247 6.713315 4.131903 6.210561 5.008887 7.307296 7.658477 7.557052 2.717377 7.496837 8.386616 8.355724 7.335148 8.619890 8.596400 9.727155 9.716127 1.104982 8.823058 2.200986 4.270770 7.969746 7.812042 9.131892 8.873202 6.645553 8.802893 10.713082 10.694966 0.000000 10.225415 6.969087 2.116541 3.898931 2.706172 7.894907 5.720887 5.127134 6.389701 6.850120 6.516525 4.056425 6.345150 4.381328 7.525197 7.972305 7.376767 2.680971 6.690568 8.664005 8.413683 7.762940 8.696135 9.033832 9.854881 10.004640 1.104800 7.594868 2.201472 4.448782 8.448736 7.439637 9.180966 8.806622 5.449964 9.366373 10.756642 11.000258 1.791150 0.000000 9.833633 8.993399 7.404051 4.232993 7.330698 3.619379 4.397441 6.502069 2.125885 6.541284 5.612101 6.221671 6.625916 4.745692 7.343591 7.754210 6.143877 6.921005 3.185316 8.120235 7.420870 8.448572 7.206009 9.292476 8.160884 9.154177 8.303247 1.105192 8.948736 6.836846 8.552713 5.762320 8.012161 6.542304 2.575333 10.194541 8.299623 9.977219 9.129344 7.840046 0.000000 9.780202 9.746020 7.180174 4.321804 7.657338 3.631243 4.432615 7.015624 2.124706 6.812138 5.611900 6.381648 7.175681 4.838157 8.151515 7.962183 5.818139 7.035895 3.201992 8.081324 7.128452 9.331101 8.137601 10.332502 9.253204 10.290458 8.030288 1.105123 8.376636 6.781491 8.898088 5.156069 7.544841 7.398003 2.593493 11.251682 9.444034 11.194554 8.985718 7.644906 1.796640 0.000000 8.720638 9.182882 7.632474 4.714850 7.934897 2.404501 4.012221 6.640101 2.099938 6.007114 4.920532 6.303358 6.485032 4.836820 7.265195 7.020023 5.081438 7.281392 2.531665 7.109263 6.249819 8.542481 6.984497 9.422406 8.016266 9.179806 8.717608 1.100640 9.198152 6.657776 7.918756 4.567362 6.678788 6.124886 3.046694 10.416007 8.062541 10.033018 9.575821 8.460670 1.795635 1.796096 0.000000 9.831748 8.379805 2.679817 4.668729 4.676087 7.833106 5.896908 6.230656 6.600703 7.151669 6.498323 4.821946 7.173025 4.925169 8.574240 8.085364 6.888043 3.991116 6.773801 8.377707 7.838119 9.073213 9.646685 10.449741 10.957438 11.319995 2.177412 7.749015 1.103331 4.681552 8.750797 6.710028 8.350412 9.543128 5.847253 10.914403 11.788885 12.383721 3.114092 2.547545 8.300917 7.566230 8.492257 0.000000 9.336230 7.844848 2.682405 5.572771 4.685228 8.548507 6.433844 6.162165 7.667400 7.064739 6.695441 4.886163 7.054727 5.491169 8.384263 7.776029 7.080197 4.016721 7.570995 8.090100 7.775211 8.710885 9.578475 10.074902 10.843274 11.066604 2.179133 8.955884 1.103482 4.512973 8.289380 7.119916 8.295552 9.604872 6.975109 10.435923 11.749626 12.114165 2.549423 3.115634 9.528040 8.918536 9.603419 1.790805 0.000000 10.948168 8.703554 3.398501 5.898355 4.904844 9.403361 7.307879 7.007398 8.112516 8.280640 7.854592 5.763947 8.077736 6.180128 9.363135 9.165570 8.369351 4.582914 8.301664 9.587801 9.229453 9.613834 10.571753 10.938314 11.798886 11.964673 2.164240 9.287743 1.105291 5.694149 9.678191 8.320032 9.792380 10.628979 7.274749 11.238847 12.714973 12.987647 2.550988 2.551878 9.728722 9.146699 10.085038 1.790705 1.790527 0.000000 C20H17ClFN3O4 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 0 400.6831031999997 AuxInfo=1/0/N:29,28,27,25,26,23,24,21,17,16,20,15,10,22,11,13,12,14,18,19,1,2,9,8,7,4,5,6,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,24.2,26.1,27.1,28.1/rA:46ClFOO1O1O1NN2NC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7s10;s8;s8s10;s4s7s12;s13;s10;s11;s3s5s12;s6s7s9;s1s16;s17s20;s2s15;s15;s22;s23;s24s25;s3;s9;s27;s12;s16;s17;s21;s23;s9;s24;s25;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1524686 0.1143344 0.0970625 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= 22578 NPrTT= 116099 LenC2= 18549 LenP2D= 56416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.59D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 314 315 315 315 315 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1795.10223711013 -1794.52568158102 0.576555529109 -1795.40945952002 -0.883777938994 -1795.60202876336 -0.192569243341 -1795.61720704437 -0.015178281008 -1795.65651778997 -0.039310745602 -1795.66055741444 -0.004039624468 -1795.66087698235 -0.000319567913 -1795.66091845727 -0.000041474917 -1795.66092338278 -0.000004925514 -1795.66112691698 -0.000203534195 -1795.66113328680 -0.000006369823 -1795.66112725855 0.000006028250 -1795.66113514308 -0.000007884531 -1795.66113539730 -0.000000254220 -1795.66113539965 -0.000000002350 -1795.66113540002 -0.000000000363 -1795.66113540005 -0.000000000037 -1795.66113540005 0.000000000004 -1795.66113540 19 1.788153588019e+03 -1.000285046107e+04 3.524705608265e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 402653184 MDV= 402426539 LenX= 402426539 LenY= 402315874 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652388 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 6.51D+02 1.07D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 2.69D+02 4.32D+00. 140 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 8.13D-01 1.31D-01. 139 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 8.82D-04 2.81D-03. 124 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 2.93D-07 3.14D-05. 28 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 3.06D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 6.58D-15 8.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 716 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.113 -7.008 270.542 13.353 14.255 219.704 591.101 28.275 530.898 45.549 44.297 373.783 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11981.800S Sat Jun 3 21:34:37 2017 -100.71815 -24.27591 -18.80607 -18.78345 -18.76210 -18.75170 -14.08362 -14.03541 -14.02207 -10.04801 -10.04671 -10.03031 -10.00306 -9.98870 -9.98587 -9.97997 -9.97161 -9.95707 -9.95652 -9.94414 -9.94332 -9.94317 -9.94187 -9.93517 -9.93151 -9.93070 -9.92777 -9.92435 -9.89674 -9.19713 -7.02299 -7.00916 -7.00871 -1.10733 -1.01068 -1.00105 -0.97542 -0.93292 -0.90112 -0.87366 -0.85759 -0.82974 -0.80302 -0.78134 -0.74309 -0.71885 -0.70749 -0.69770 -0.69507 -0.68697 -0.65760 -0.62515 -0.60465 -0.58876 -0.57976 -0.56990 -0.56441 -0.54291 -0.53427 -0.51821 -0.50294 -0.48668 -0.48285 -0.47011 -0.46678 -0.45882 -0.44678 -0.44149 -0.43754 -0.43390 -0.42855 -0.42377 -0.41439 -0.41034 -0.40298 -0.39816 -0.39603 -0.39525 -0.38620 -0.38096 -0.37304 -0.36889 -0.36096 -0.35737 -0.35573 -0.35495 -0.35176 -0.34932 -0.34528 -0.34170 -0.33221 -0.32010 -0.31606 -0.31240 -0.30584 -0.30383 -0.28380 -0.27193 -0.26505 -0.25633 -0.25508 -0.24137 -0.23920 -0.23413 -0.23033 -0.22947 -0.22524 -0.22055 -0.10662 -0.08274 -0.07177 -0.07128 -0.05188 -0.04841 -0.03157 -0.01534 -0.00440 0.04308 0.05206 0.05613 0.06839 0.08269 0.08863 0.08977 0.09450 0.09930 0.10205 0.10821 0.11081 0.11886 0.12357 0.12645 0.12911 0.13314 0.13916 0.14295 0.14713 0.15214 0.15382 0.16200 0.16337 0.16738 0.16818 0.17471 0.18699 0.18956 0.19095 0.19339 0.19837 0.20468 0.21012 0.21401 0.21646 0.22382 0.22708 0.23970 0.24305 0.24541 0.24978 0.25409 0.26257 0.26769 0.27100 0.27174 0.27385 0.28105 0.28708 0.29380 0.29585 0.30064 0.30375 0.31487 0.32016 0.32671 0.33289 0.33333 0.33834 0.34509 0.34916 0.35163 0.35432 0.35691 0.36372 0.36838 0.36940 0.37678 0.38024 0.38277 0.38457 0.39345 0.39554 0.40281 0.40809 0.40869 0.41257 0.41917 0.43214 0.43884 0.44307 0.44826 0.45861 0.46327 0.46729 0.47806 0.48336 0.49646 0.50351 0.50880 0.51189 0.51772 0.52586 0.52963 0.53683 0.54431 0.55633 0.56617 0.56728 0.57818 0.59373 0.60010 0.60281 0.61767 0.61963 0.62345 0.62889 0.64051 0.64739 0.65887 0.67265 0.68387 0.69164 0.70048 0.70700 0.73511 0.74134 0.74895 0.75942 0.77058 0.78626 0.79062 0.80440 0.81491 0.83622 0.83969 0.85618 0.86525 0.86877 0.87673 0.88732 0.89691 0.90265 0.91661 0.92815 0.93487 0.93986 0.94142 0.95474 0.96206 0.97105 0.97839 0.99363 0.99848 1.01270 1.02991 1.03397 1.04290 1.05154 1.05314 1.06461 1.06751 1.08041 1.08780 1.09258 1.09469 1.10266 1.11169 1.12108 1.13899 1.15309 1.18170 1.19002 1.20544 1.22133 1.26169 1.26716 1.28495 1.30464 1.34272 1.35964 1.38690 1.43246 1.46124 1.49224 1.55643 1.66629 1.68326 1.70764 1.75858 1.94177 5.86189 5.89452 5.89684 8.80567 22.24256 22.38279 22.39111 22.41957 22.49067 22.49471 22.49991 22.53148 22.54295 22.55378 22.56584 22.60915 22.61571 22.63554 22.64305 22.66385 22.67549 22.68459 22.75414 22.75949 31.47278 31.50829 31.55930 41.51602 41.51740 41.54298 41.55048 52.99235 217.70979 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 Cl F O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.037856 -0.170744 -0.272438 -0.250752 -0.182408 -0.265789 -0.350092 0.014441 -0.391477 0.219469 0.297454 -0.428678 -0.022894 0.217230 0.169814 -0.314616 -0.298897 0.223442 0.279885 -0.134574 -0.229633 0.178359 -0.323861 -0.369450 -0.243370 -0.198622 -0.214335 -0.608812 -0.674884 0.300305 0.289676 0.272138 0.264525 0.266018 0.376957 0.259072 0.237569 0.238801 0.229850 0.235193 0.236770 0.233445 0.271080 0.230993 0.228771 0.212925 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl F O O O O N N N C C C C C C C C C C C C C C C C C C C C -0.037856 -0.170744 -0.272438 -0.250752 -0.182408 -0.265789 -0.350092 0.014441 -0.014521 0.219469 0.297454 -0.128372 -0.022894 0.217230 0.169814 -0.024939 -0.026758 0.223442 0.279885 -0.134574 0.034891 0.178359 -0.057844 -0.110378 -0.005801 0.040179 0.250707 0.132483 -0.002195 0.00652 -9.26674280e-02 1.00025007e+00 1.24262166e-01 3.20113079e+02 -7.00816319e+00 2.70541862e+02 1.33533711e+01 1.42546347e+01 2.19703949e+02 -31.7795 -25.9585 -4.1981 -0.0045 -0.0029 3.1762 17.5963 22.4968 26.8984 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 4.8151 20.0212 24.6792 36.7306 47.1657 52.0969 57.0489 64.8155 70.4000 72.2893 78.8916 120.6318 125.3496 141.2413 152.5207 161.8204 173.0307 182.6774 222.1283 229.6997 237.1538 251.5023 253.4095 262.1063 297.6622 312.0158 325.1937 355.3744 364.4570 375.2847 407.0057 418.2320 429.1943 444.9198 449.4181 477.9854 488.5798 511.4497 527.6466 540.5051 572.7510 588.3911 630.4270 654.3311 666.8885 685.1551 703.5915 717.0685 725.1448 752.6045 758.1542 771.0937 778.1590 796.4874 799.7361 811.4684 822.5983 833.6891 842.6129 867.2092 873.0247 889.9770 928.4618 946.7616 949.8478 953.4080 974.5505 988.1588 1000.5323 1031.0347 1038.5249 1058.1495 1086.7579 1095.3888 1104.8739 1116.2369 1122.7410 1130.3663 1136.1440 1142.7645 1165.3947 1171.9283 1176.5623 1198.9286 1206.9796 1230.6293 1248.2924 1250.2099 1266.5994 1277.5745 1286.8798 1317.8451 1358.7716 1376.3429 1378.7353 1383.9849 1400.7287 1423.3210 1432.0482 1462.2302 1463.5167 1470.0735 1473.9693 1481.7026 1486.0077 1486.1195 1526.5678 1548.2596 1572.5816 1583.9002 1590.9879 1602.7181 1614.2982 1679.1275 1683.5835 2956.1174 2986.7689 2995.8109 3012.2232 3066.8762 3071.3345 3092.3789 3107.8610 3121.5655 3139.3473 3149.9128 3167.1897 3168.4045 3169.2296 3180.9807 3188.1055 3308.0539 6.0248 4.4451 5.9587 6.2368 5.3998 5.1058 2.8243 1.1067 7.8355 5.2971 4.6115 4.7574 10.3813 4.7546 4.0453 4.5833 5.0925 5.0422 3.8772 6.1130 6.1096 2.8230 4.2451 2.6915 6.9886 7.7704 5.9444 4.2703 7.5909 6.0480 6.0597 7.5164 6.0086 6.0879 4.2723 6.9026 5.3091 4.4917 5.0208 6.4663 8.0119 5.8101 7.1039 5.8352 6.2451 6.5935 7.2922 7.4211 5.8844 4.3237 3.6606 1.4335 5.5333 3.9847 1.1903 1.8693 3.2508 1.1435 4.1844 1.6194 4.0879 1.4813 6.2040 2.2213 1.8958 1.5902 5.8039 1.3371 3.5085 2.6759 2.3791 5.7801 2.0882 2.7230 2.8509 2.2576 1.2950 1.7879 1.4718 2.2014 1.8028 1.3645 1.4808 3.0098 1.7586 2.8762 2.0827 1.1370 1.6185 1.9935 2.2291 2.1544 1.4015 6.8312 10.9910 4.5119 1.2682 1.1708 2.3363 2.1343 1.0419 1.2457 1.0618 2.8101 1.0672 1.0442 2.0197 8.8806 8.1675 7.1119 4.6210 5.5049 7.2080 8.2172 11.2047 1.0802 1.0352 1.0358 1.0582 1.1022 1.1065 1.0985 1.1029 1.0990 1.0867 1.0907 1.0953 1.0894 1.0923 1.0994 1.0976 1.0828 0.0001 0.0010 0.0021 0.0050 0.0071 0.0082 0.0054 0.0027 0.0229 0.0163 0.0169 0.0408 0.0961 0.0559 0.0554 0.0707 0.0898 0.0991 0.1127 0.1900 0.2025 0.1052 0.1606 0.1089 0.3648 0.4457 0.3704 0.3177 0.5941 0.5019 0.5914 0.7746 0.6521 0.7100 0.5084 0.9292 0.7467 0.6923 0.8236 1.1130 1.5485 1.1851 1.6635 1.4720 1.6364 1.8237 2.1269 2.2482 1.8231 1.4429 1.2397 0.5022 1.9741 1.4894 0.4485 0.7252 1.2960 0.4683 1.7504 0.7175 1.8357 0.6913 3.1510 1.1731 1.0077 0.8516 3.2477 0.7693 2.0693 1.6760 1.5118 3.8131 1.4531 1.9250 2.0505 1.6574 0.9618 1.3460 1.1194 1.6938 1.4426 1.1042 1.2078 2.5490 1.5095 2.5664 1.9121 1.0471 1.5298 1.9171 2.1750 2.2044 1.5245 7.6244 12.3098 5.0918 1.4661 1.3975 2.8229 2.6887 1.3149 1.5862 1.3591 3.6350 1.3885 1.3588 2.7731 12.5423 11.9006 10.5122 6.8915 8.3314 11.0671 13.6503 18.7119 5.5614 5.4411 5.4770 5.6569 6.1083 6.1498 6.1891 6.2762 6.3093 6.3098 6.3763 6.4737 6.4437 6.4642 6.5546 6.5729 6.9814 1.1559 0.3283 0.2061 0.1856 1.3175 1.2800 1.6353 0.0356 0.4984 3.3089 0.1449 0.1941 1.7087 1.2458 5.3859 2.4953 1.8442 3.2155 2.2276 2.5208 1.8921 1.1234 1.6563 3.8832 1.6946 2.1264 14.6413 7.9729 28.7816 4.6231 2.2370 1.0249 6.4603 4.0957 2.7849 2.5830 16.7405 8.0056 2.2511 0.6745 29.9334 2.4602 18.2746 10.0625 3.1880 3.5595 11.0263 6.7299 0.3336 13.2469 6.5431 70.9525 42.3072 7.0260 8.9495 3.1368 25.4973 114.4534 1.5187 7.5305 17.7473 14.4165 41.7683 6.2293 3.2826 0.6883 4.4454 0.5148 32.6551 94.8657 106.2228 106.2128 28.3845 18.8159 294.3365 79.0077 0.0939 23.1844 2.1345 164.8295 21.6265 33.5053 36.0859 31.8011 53.4393 69.6411 3.4488 0.2513 11.7650 30.9579 66.1874 77.8088 1.6133 5.7730 7.9330 39.0321 23.4308 32.7937 20.0056 179.8818 7.7614 50.1772 4.9693 42.3390 9.2482 16.3628 384.1754 109.6210 11.9790 15.2862 40.9205 70.2468 34.0394 303.6458 209.2344 6.0574 72.3632 21.5844 19.3884 27.6988 4.7554 31.6738 40.4121 3.8904 0.6652 8.8518 11.9974 0.8067 0.3366 10.0657 1.5235 200.4697 17 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.03 -0.01 0.17 0.11 0.26 -0.04 0.01 -0.05 0.00 -0.01 0.02 0.03 -0.04 0.04 0.01 -0.02 0.05 0.00 -0.02 0.03 0.00 -0.01 0.01 0.02 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.02 0.04 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.02 0.03 -0.02 0.02 -0.03 0.02 -0.02 -0.01 0.00 -0.02 0.05 0.00 -0.02 0.01 0.01 -0.01 0.04 0.02 -0.03 0.01 0.01 -0.03 0.04 0.07 0.05 0.09 -0.13 0.00 -0.19 0.05 0.05 0.06 -0.15 0.00 -0.23 -0.06 0.02 -0.10 -0.06 0.02 -0.09 0.03 -0.01 0.02 -0.12 0.08 -0.18 0.00 -0.03 0.02 0.03 -0.02 -0.04 -0.01 -0.02 0.07 0.01 -0.04 0.05 -0.20 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