Gaussian 09 GINC-KIMIK2034 CBGUSER 000210406 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 412.1280095999997 0 1 AuxInfo=1/0/N:20,19,21,18,17,16,14,25,27,12,24,13,11,22,10,28,26,9,15,23,2,1,3,4,5,7,8,6/E:(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,28.1/rA:41ClClFFFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s7;s11;s12;s9;s6s8s10;s10;s11;s13;s14;s16s19;s17s18;s8;s3s4s5s13;s22;s22;s1s24;s25;s2s26s27;s7;s12;s14;s16;s17;s18;s19;s8;s20;s21;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2243.inp" -scrdir="/scratch/" chk=000210406.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210406 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 35 35 19 19 19 16 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 3 3 1 1 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 22 22 24 24 25 25 26 27 27 26 28 23 23 23 15 9 11 29 15 22 36 10 14 15 16 12 17 13 30 18 23 19 31 20 32 21 33 21 34 20 35 37 38 24 25 26 39 27 40 28 28 41 1.7165 1.7119 1.3427 1.3453 1.3442 1.2239 1.4026 1.4235 1.0382 1.4132 1.4279 1.0246 1.423 1.4198 1.4837 1.409 1.406 1.4137 1.4005 1.0922 1.3969 1.5093 1.3847 1.0902 1.3866 1.0925 1.3913 1.0905 1.4022 1.0903 1.4076 1.0924 1.0877 1.0918 1.4126 1.4088 1.3932 1.0891 1.3931 1.0976 1.3993 1.3995 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 15 15 22 7 7 10 9 9 15 7 7 12 11 11 13 12 12 18 9 9 19 6 6 8 10 10 20 11 11 21 13 13 21 14 14 20 16 16 19 17 17 18 8 8 24 3 3 3 4 4 5 22 22 26 22 22 27 1 1 24 25 25 28 2 2 26 7 7 7 8 8 8 9 9 9 10 10 10 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 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 29 29 22 36 36 10 14 14 15 16 16 12 17 17 13 30 30 18 23 23 19 31 31 8 10 10 20 32 32 21 33 33 21 34 34 20 35 35 19 37 37 18 38 38 24 25 25 4 5 13 5 13 13 26 39 39 27 40 40 24 28 28 28 41 41 26 27 27 125.8814 117.4786 116.6143 126.0979 118.2253 115.6326 119.2751 121.487 119.2086 120.2845 118.9635 120.7189 121.9845 117.8216 120.124 119.1717 120.1825 120.6346 121.0605 117.9176 121.0207 120.2426 120.0093 119.7005 121.2846 123.5091 115.1822 121.2574 119.4293 119.3081 119.5268 120.3053 120.1672 119.2679 121.483 119.2487 120.7116 119.8332 119.4491 119.5545 120.5937 119.8484 120.8319 119.7283 119.4392 116.9825 122.7339 120.2816 103.4367 103.5577 116.433 103.8213 113.9645 114.1231 118.8445 121.3921 119.7632 119.9013 120.2505 119.8479 119.2034 119.7931 121.0035 120.0271 120.1051 119.8678 120.203 119.8551 119.9419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 29 29 9 9 29 29 22 22 36 36 15 15 36 36 7 7 14 14 7 7 10 10 9 9 16 16 9 9 15 15 7 7 17 17 7 7 12 12 11 11 30 30 12 12 23 23 12 12 12 18 18 18 9 9 31 31 10 10 32 32 11 11 33 33 13 13 34 34 14 14 35 35 8 8 25 25 8 8 24 24 22 22 39 39 22 22 40 40 1 1 24 24 25 25 41 41 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 9 9 9 9 11 11 11 11 15 15 15 15 22 22 22 22 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 10 14 10 14 12 17 12 17 6 10 6 10 24 25 24 25 15 16 15 16 19 31 19 31 6 8 6 8 20 32 20 32 13 30 13 30 21 33 21 33 18 23 18 23 21 34 21 34 3 4 5 3 4 5 20 35 20 35 19 37 19 37 18 38 18 38 17 38 17 38 16 37 16 37 26 39 26 39 27 40 27 40 1 28 1 28 28 41 28 41 2 27 2 27 2 26 2 26 -161.8826 20.1033 20.0313 -157.9828 34.6132 -148.4252 -147.286 29.6756 -4.6127 177.1155 172.8576 -5.4142 176.8013 -3.7062 -0.7266 178.766 2.6577 -175.2661 -179.2825 2.7937 176.8374 -0.646 -1.178 -178.6614 -35.4109 142.8177 142.4761 -39.2953 -2.7408 176.4266 179.3447 -1.4879 178.4436 -0.3465 1.5504 -177.2397 -177.9485 2.3818 -0.928 179.4023 -1.0718 179.3328 177.7126 -1.8827 -0.0372 -179.8323 179.5456 -0.2496 -177.9662 -57.6385 61.4061 2.4383 122.766 -118.1895 -0.5781 -179.6787 176.913 -2.1876 1.0063 -179.6619 -178.1621 1.1698 -0.1985 -179.9297 179.4716 -0.2596 0.6809 -179.5871 -179.5194 0.2126 0.6849 -178.652 179.7889 0.452 179.4004 -0.7595 -0.1053 179.7348 -179.3826 0.8168 0.0938 -179.7069 -179.9567 0.0313 0.2006 -179.8114 -0.007 -179.9963 179.7945 -0.1948 0.013 -179.9575 -179.9749 0.0546 179.9626 -0.0669 -0.0481 179.9224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 246 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= 20503 NPrTT= 104821 LenC2= 15233 LenP2D= 46552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.28D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00783 0.00887 0.01220 0.01390 0.01427 0.01521 0.01615 0.01636 0.01772 0.01788 0.01845 0.01886 0.01962 0.01971 0.02026 0.02043 0.02064 0.02071 0.02079 0.02087 0.02095 0.02096 0.02113 0.02121 0.02131 0.02139 0.02140 0.02145 0.02163 0.02198 0.02226 0.02236 0.02543 0.03631 0.05490 0.09419 0.11466 0.15175 0.15241 0.15575 0.15869 0.15973 0.15993 0.15998 0.16000 0.16002 0.16007 0.16012 0.16033 0.16151 0.19920 0.21274 0.21930 0.21941 0.21999 0.22342 0.22873 0.23058 0.23205 0.23494 0.23828 0.24096 0.24228 0.24523 0.24635 0.24826 0.25002 0.25268 0.25348 0.25828 0.29602 0.31539 0.33159 0.33593 0.34220 0.34318 0.34378 0.34504 0.34538 0.34608 0.34621 0.34712 0.34772 0.34899 0.35006 0.35104 0.36693 0.37476 0.38834 0.39881 0.40868 0.40947 0.41262 0.41474 0.41732 0.42157 0.43096 0.43205 0.43492 0.44114 0.44358 0.44592 0.44826 0.45159 0.45694 0.45872 0.46580 0.46651 0.46910 0.47533 0.48562 0.51178 0.54144 0.56887 0.82088 0.82984 RFO step: Lambda=-1.35131083D-08. 1 2 0.00069550 0.00000053 0.00000048 0.00000000 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 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 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 3.42223 3.41842 2.67282 2.70025 2.67901 2.42945 2.64149 2.66414 1.96444 2.63549 2.68471 1.93089 2.73514 2.69823 2.81962 2.69105 2.68443 2.69388 2.66760 2.06476 2.67122 2.83830 2.65164 2.06453 2.65392 2.07342 2.65924 2.07107 2.66902 2.06600 2.67938 2.06996 2.06718 2.06859 2.68505 2.68635 2.65620 2.07037 2.66125 2.05943 2.66625 2.66482 2.06708 2.25862 1.96506 2.05843 2.24495 2.02390 2.01320 2.08067 2.13507 2.06649 2.09399 2.07413 2.11477 2.15650 2.05419 2.07077 2.09011 2.10643 2.08515 2.12300 2.07364 2.08619 2.11440 2.08510 2.08223 2.11886 2.13561 2.02851 2.12854 2.09103 2.06227 2.10798 2.07809 2.09711 2.06712 2.10368 2.11227 2.10764 2.08053 2.09458 2.07464 2.10253 2.10562 2.10703 2.08661 2.08950 2.03899 2.15938 2.08481 1.84232 1.86174 1.97240 1.83848 1.96544 1.97254 2.09904 2.10950 2.07464 2.08446 2.08751 2.11118 2.06289 2.11818 2.10211 2.11465 2.09113 2.07740 2.12193 2.07997 2.08128 -2.83943 0.35020 0.25046 -2.84309 0.46611 -2.73945 -2.62146 0.45617 -0.09289 3.06989 2.99471 -0.12569 3.11155 -0.03381 0.02367 -3.12170 0.04848 -3.06713 -3.13926 0.02832 3.08923 0.00612 -0.00469 -3.08780 -0.36348 2.75669 2.75151 -0.41150 -0.03696 3.04803 3.13094 -0.06726 3.10064 0.01799 0.02357 -3.05907 -3.09071 0.05252 -0.00985 3.13338 -0.01459 3.09867 3.06877 -0.10115 -0.00864 -3.13415 -3.12170 0.03598 2.66581 -1.53160 0.54929 -0.50351 1.58227 -2.62003 -0.01190 -3.12186 3.07130 -0.03865 0.02063 3.13238 -3.06525 0.04650 -0.01356 3.13839 3.12638 -0.00486 0.02264 -3.12932 -3.13512 -0.00389 0.00422 -3.10748 3.11393 0.00223 3.13599 -0.00477 -0.00200 3.14042 -3.13348 0.01730 0.00425 -3.12815 3.14089 -0.00161 -0.00152 3.13917 -0.00297 -3.14157 3.12931 -0.00929 0.00069 -3.13960 -3.13996 0.00293 -3.14095 -0.00062 -0.00232 3.13800 0.00000 0.00000 0.00005 -0.00006 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00007 -0.00002 -0.00010 0.00006 0.00011 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00037 0.00042 -0.00005 0.00001 -0.00019 -0.00011 0.00024 0.00033 0.00009 0.00004 0.00002 -0.00002 -0.00013 -0.00013 -0.00007 -0.00007 0.00011 0.00009 0.00005 0.00004 -0.00008 -0.00010 -0.00002 -0.00005 -0.00010 -0.00006 -0.00009 -0.00004 -0.00002 -0.00003 -0.00003 -0.00005 0.00002 0.00004 -0.00006 -0.00005 -0.00001 -0.00004 0.00007 0.00004 0.00002 -0.00004 0.00000 -0.00006 0.00002 0.00003 0.00008 0.00010 -0.00227 -0.00236 -0.00219 -0.00233 -0.00242 -0.00225 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00003 0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00027 -0.00023 -0.00004 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00000 0.00005 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00004 0.00004 -0.00002 0.00009 -0.00007 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00004 -0.00012 0.00007 0.00012 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 0.00043 -0.00006 -0.00001 -0.00013 -0.00005 0.00032 0.00040 0.00012 0.00007 0.00004 0.00000 -0.00016 -0.00016 -0.00009 -0.00009 0.00013 0.00010 0.00007 0.00004 -0.00008 -0.00011 -0.00003 -0.00006 -0.00009 -0.00004 -0.00006 -0.00001 -0.00002 -0.00003 -0.00005 -0.00006 0.00004 0.00003 -0.00004 -0.00005 -0.00003 -0.00006 0.00005 0.00002 0.00002 0.00004 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00186 -0.00195 -0.00174 -0.00184 -0.00192 -0.00172 -0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 3.42222 3.41841 2.67309 2.70002 2.67897 2.42950 2.64150 2.66417 1.96444 2.63547 2.68471 1.93089 2.73512 2.69824 2.81961 2.69106 2.68444 2.69386 2.66760 2.06475 2.67122 2.83832 2.65163 2.06454 2.65392 2.07342 2.65924 2.07107 2.66902 2.06600 2.67939 2.06996 2.06718 2.06859 2.68506 2.68634 2.65619 2.07037 2.66126 2.05943 2.66626 2.66481 2.06708 2.25854 1.96506 2.05848 2.24497 2.02389 2.01319 2.08069 2.13503 2.06649 2.09397 2.07413 2.11479 2.15647 2.05421 2.07079 2.09011 2.10640 2.08519 2.12299 2.07373 2.08612 2.11440 2.08507 2.08226 2.11886 2.13558 2.02854 2.12854 2.09104 2.06227 2.10796 2.07810 2.09712 2.06713 2.10368 2.11225 2.10763 2.08054 2.09458 2.07465 2.10252 2.10562 2.10703 2.08662 2.08949 2.03899 2.15938 2.08481 1.84226 1.86170 1.97227 1.83855 1.96557 1.97257 2.09904 2.10949 2.07465 2.08446 2.08751 2.11118 2.06289 2.11818 2.10211 2.11465 2.09112 2.07740 2.12193 2.07998 2.08128 -2.83906 0.35063 0.25040 -2.84309 0.46597 -2.73950 -2.62114 0.45658 -0.09278 3.06996 2.99475 -0.12569 3.11139 -0.03398 0.02358 -3.12179 0.04861 -3.06703 -3.13919 0.02836 3.08915 0.00601 -0.00472 -3.08786 -0.36357 2.75665 2.75144 -0.41152 -0.03698 3.04799 3.13089 -0.06732 3.10067 0.01802 0.02353 -3.05912 -3.09074 0.05246 -0.00980 3.13340 -0.01458 3.09871 3.06880 -0.10111 -0.00863 -3.13413 -3.12171 0.03597 2.66394 -1.53354 0.54754 -0.50535 1.58035 -2.62175 -0.01191 -3.12185 3.07132 -0.03862 0.02061 3.13236 -3.06526 0.04649 -0.01358 3.13838 3.12639 -0.00484 0.02263 -3.12934 -3.13513 -0.00392 0.00425 -3.10744 3.11394 0.00225 3.13599 -0.00478 -0.00199 3.14042 -3.13349 0.01730 0.00424 -3.12816 3.14089 -0.00161 -0.00151 3.13918 -0.00296 -3.14156 3.12931 -0.00930 0.00069 -3.13960 -3.13997 0.00292 -3.14095 -0.00062 -0.00232 3.13800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000006 0.004143 0.000696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.168656e-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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 22 22 24 24 25 25 26 27 27 26 28 23 23 23 15 9 11 29 15 22 36 10 14 15 16 12 17 13 30 18 23 19 31 20 32 21 33 21 34 20 35 37 38 24 25 26 39 27 40 28 28 41 1.811 1.8089 1.4144 1.4289 1.4177 1.2856 1.3978 1.4098 1.0395 1.3946 1.4207 1.0218 1.4474 1.4278 1.4921 1.424 1.4205 1.4255 1.4116 1.0926 1.4135 1.502 1.4032 1.0925 1.4044 1.0972 1.4072 1.096 1.4124 1.0933 1.4179 1.0954 1.0939 1.0946 1.4209 1.4216 1.4056 1.0956 1.4083 1.0898 1.4109 1.4102 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 11 15 15 22 7 7 10 9 9 15 7 7 12 11 11 13 12 12 18 9 9 19 6 6 8 10 10 20 11 11 21 13 13 21 14 14 20 16 16 19 17 17 18 8 8 24 3 3 3 4 4 5 22 22 26 22 22 27 1 1 24 25 25 28 2 2 26 7 7 7 8 8 8 9 9 9 10 10 10 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 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 29 29 22 36 36 10 14 14 15 16 16 12 17 17 13 30 30 18 23 23 19 31 31 8 10 10 20 32 32 21 33 33 21 34 34 20 35 35 19 37 37 18 38 38 24 25 25 4 5 13 5 13 13 26 39 39 27 40 40 24 28 28 28 41 41 26 27 27 129.4092 112.5895 117.9395 128.6262 115.961 115.3479 119.2134 122.3303 118.4009 119.9765 118.8388 121.1676 123.5585 117.6966 118.6463 119.7547 120.6897 119.4702 121.639 118.8111 119.5302 121.1463 119.4672 119.3028 121.4018 122.3615 116.225 121.9566 119.8072 118.1595 120.7784 119.0659 120.1556 118.4373 120.5319 121.0242 120.7586 119.2057 120.0108 118.8682 120.4662 120.6432 120.7237 119.554 119.7197 116.8257 123.7232 119.4508 105.5572 106.6698 113.0099 105.337 112.6116 113.0181 120.2662 120.8654 118.8684 119.4307 119.6053 120.9619 118.1948 121.3629 120.4423 121.1608 119.8129 119.0261 121.5776 119.1735 119.2488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 29 29 9 9 29 29 22 22 36 36 15 15 36 36 7 7 14 14 7 7 10 10 9 9 16 16 9 9 15 15 7 7 17 17 7 7 12 12 11 11 30 30 12 12 23 23 12 12 12 18 18 18 9 9 31 31 10 10 32 32 11 11 33 33 13 13 34 34 14 14 35 35 8 8 25 25 8 8 24 24 22 22 39 39 22 22 40 40 1 1 24 24 25 25 41 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 9 9 9 9 11 11 11 11 15 15 15 15 22 22 22 22 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 10 14 10 14 12 17 12 17 6 10 6 10 24 25 24 25 15 16 15 16 19 31 19 31 6 8 6 8 20 32 20 32 13 30 13 30 21 33 21 33 18 23 18 23 21 34 21 34 3 4 5 3 4 5 20 35 20 35 19 37 19 37 18 38 18 38 17 38 17 38 16 37 16 37 26 39 26 39 27 40 27 40 1 28 1 28 28 41 28 41 2 27 2 27 2 26 2 -162.6876 20.065 14.3506 -162.8968 26.706 -156.9587 -150.1985 26.1369 -5.3225 175.8919 171.5843 -7.2013 178.2788 -1.9374 1.3562 -178.86 2.7778 -175.7334 -179.8662 1.6225 176.9999 0.3507 -0.2689 -176.9181 -20.8261 157.9467 157.6498 -23.5774 -2.1177 174.6391 179.3894 -3.8538 177.6533 1.0309 1.3507 -175.2717 -177.0846 3.0091 -0.5642 179.5295 -0.8361 177.5406 175.8278 -5.7955 -0.4948 -179.5734 -178.8601 2.0613 152.7394 -87.754 31.4718 -28.849 90.6576 -150.1166 -0.6819 -178.8694 175.9728 -2.2148 1.1819 179.4723 -175.6261 2.6642 -0.7768 179.8163 179.1285 -0.2784 1.2972 -179.2969 -179.629 -0.2231 0.2419 -178.0453 178.415 0.1277 179.6789 -0.2735 -0.1146 179.933 -179.535 0.9915 0.2435 -179.2301 179.9597 -0.0924 -0.0869 179.8609 -0.1699 -179.9988 179.2963 -0.5325 0.0396 -179.8861 -179.9066 0.1677 -179.9632 -0.0357 -0.1331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 412.1280095999997 AuxInfo=1/0/N:20,19,21,18,17,16,14,25,27,12,24,13,11,22,10,28,26,9,15,23,2,1,3,4,5,7,8,6/E:(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,28.1/rA:41ClClFFFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s7;s11;s12;s9;s6s8s10;s10;s11;s13;s14;s16s19;s17s18;s8;s3s4s5s13;s22;s22;s1s24;s25;s2s26s27;s7;s12;s14;s16;s17;s18;s19;s8;s20;s21;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113438 0.000000 13.798745 14.336945 0.000000 12.931671 13.790048 2.109989 0.000000 12.013491 12.812335 2.110919 2.116788 0.000000 6.874094 6.766990 8.724531 7.926785 7.656834 0.000000 9.025161 9.265255 6.132777 5.286496 5.314876 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1.093278 7.738438 8.852307 2.186728 10.224035 2.734030 11.480861 10.079953 12.479950 11.217042 12.368780 5.876350 4.343027 5.646948 9.826902 4.350894 0.000000 10.804134 12.230389 7.665053 6.018395 5.862318 6.212853 4.632440 6.176086 3.450485 3.938217 5.150676 4.895449 5.994708 2.160728 5.430286 3.425497 6.432263 7.124183 1.095378 2.182613 7.301604 7.594714 6.258630 8.324610 8.472885 9.724248 9.850281 10.423255 5.447802 4.169272 2.472648 4.320746 6.909023 8.016905 0.000000 5.101285 6.530960 10.010771 9.536700 8.377644 3.217387 4.662559 1.021785 3.920134 2.540089 5.975243 6.620180 7.987683 4.844546 2.058324 2.489173 6.924210 8.726289 4.793247 3.790862 8.235867 2.074927 8.874519 2.523100 3.382637 3.926014 4.518553 4.747451 4.377620 6.234820 5.882427 1.992733 6.782985 9.793933 5.806679 0.000000 8.869137 10.685278 9.630341 8.278218 7.705214 5.832307 5.356535 4.928256 3.960539 3.462097 6.369761 6.477908 7.787819 3.443909 4.713660 2.174124 7.637587 8.853355 2.188157 1.093903 8.772035 6.243064 8.249718 6.653163 7.365344 8.028164 8.621693 8.925369 5.812776 5.761583 4.336739 2.477355 7.852444 9.853846 2.523296 4.286756 0.000000 12.988022 12.310954 4.872061 5.352459 5.787525 6.209015 4.592704 8.365394 5.894426 7.031816 3.450146 3.921525 3.423346 6.385048 7.080846 8.321129 2.167505 2.173944 7.780430 8.663853 1.094649 9.033938 4.689805 10.397399 8.611692 11.261828 9.652762 10.933977 4.707516 5.011929 5.840250 9.205543 2.497704 2.518581 8.305106 9.015932 9.733528 0.000000 2.861890 4.976492 11.983851 11.697021 10.357452 4.877920 6.798383 2.644405 6.193215 4.823342 8.074465 8.742656 10.062164 7.133673 4.035682 4.652089 8.900585 10.742382 6.988833 5.850077 10.192515 2.194636 10.935975 1.095590 3.455051 2.159400 3.907587 3.428376 6.353912 8.367168 8.170969 3.857439 8.653286 11.785959 7.944995 2.297318 6.088421 10.891683 0.000000 5.728525 4.962688 10.234696 10.240517 9.329813 2.166305 4.755191 2.758689 5.063383 4.276406 5.822783 6.988081 8.086496 6.463904 2.802642 5.234216 5.992240 8.222197 7.105952 6.589672 7.245334 2.176964 9.368395 3.441070 1.089802 3.918104 2.179461 3.444877 3.804636 7.186029 7.193821 5.123579 5.353840 9.212246 8.197284 3.760386 7.384247 7.619100 4.356950 0.000000 4.979523 2.890631 12.386327 12.607244 11.570407 4.676665 7.231776 4.669390 7.551701 6.663502 8.210786 9.355268 10.367782 8.943228 5.176086 7.437692 8.228378 10.394671 9.501394 8.835697 9.364553 3.436501 11.640811 3.905977 2.170593 3.421048 1.093854 2.163781 6.265601 9.566255 9.696034 7.090358 7.513208 11.313218 10.595283 5.496102 9.509257 9.583466 5.001325 2.512829 0.000000 0.3039726 0.0476393 0.0443512 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= 287 287 287 287 287 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 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 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= 20503 NPrTT= 104821 LenC2= 15052 LenP2D= 45926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.88D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 288 288 288 288 288 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2172.17134795716 -2172.16370455706 0.007643400104 -2172.50530704482 -0.341602487762 -2172.40198730018 0.103319744645 -2172.62623816660 -0.224250866426 -2172.63399900180 -0.007760835197 -2172.63567544608 -0.001676444284 -2172.63607166258 -0.000396216494 -2172.63609928351 -0.000027620928 -2172.63626326197 -0.000163978470 -2172.63627294756 -0.000009685586 -2172.63626926376 0.000003683805 -2172.63627395782 -0.000004694060 -2172.63627406325 -0.000000105432 -2172.63627406616 -0.000000002909 -2172.63627406647 -0.000000000308 -2172.63627406650 -0.000000000033 -2172.63627406648 0.000000000018 -2172.63627407 18 2.165801241072e+03 -1.042100140618e+04 3.430958170761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333548 IEndB= 333548 NGot= 939524096 MDV= 939311195 LenX= 939311195 LenY= 939207070 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. 1.44696179e-02 -1.02728123e+00 -4.26328191e-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 17 17 9 9 9 8 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 0.028032688 0.003788960 0.038305639 0.042929597 0.022530457 -0.011354136 -0.051399354 0.034654489 -0.035908690 -0.013143609 -0.069837674 0.023652411 0.044477786 0.039408331 0.045627527 -0.005337745 0.027373273 -0.068046223 -0.005684513 0.007487097 -0.005274309 0.000564927 -0.001127837 -0.002946418 -0.002040293 0.008584112 -0.009990863 0.003081933 -0.001563107 0.002315676 0.018868750 -0.009124822 -0.000351575 0.000332098 -0.002281269 0.005853494 -0.007371152 0.001877872 0.007376680 -0.004665778 0.007721057 -0.006868458 0.009582212 -0.020283576 0.066530936 0.011861217 0.003205097 0.002027516 0.004234175 -0.001358638 -0.001032624 -0.009787206 0.006675832 -0.005744721 -0.003940651 -0.009804233 0.008729766 -0.004888895 -0.010822342 0.008259707 -0.003799157 0.005823306 -0.009024845 -0.013018847 -0.008581383 0.007206004 0.021378173 -0.004643485 -0.031929564 -0.005696921 -0.001360624 -0.004290800 -0.010040788 -0.001421272 -0.015627033 -0.018712703 -0.004425368 -0.017321425 0.001842367 0.001487661 -0.002764299 -0.025558082 -0.011430754 -0.001212380 -0.003401119 -0.006769938 0.006704932 0.000047774 0.000544604 0.000893599 -0.001017245 0.000290482 -0.000973502 0.002797280 -0.001015318 0.000004517 0.002700476 -0.001817116 -0.001506681 -0.002879330 0.000824625 0.002138383 -0.002001518 -0.000924288 -0.000004274 -0.002511043 -0.000098447 -0.003064504 0.001245039 -0.003698569 0.002487756 -0.000522130 0.000646568 -0.001872250 -0.000855607 -0.001381138 0.003580717 0.003534710 0.000487170 0.005775105 0.000762481 0.000360204 -0.000360794 0.069837674 0.017406581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2172.67242715758 -2172.67243929973 -0.000012142153 -2172.67243925815 0.000000041575 -2172.67243938673 -0.000000128573 -2172.67243939114 -0.000000004415 -2172.67243939899 -0.000000007850 -2172.67243939896 0.000000000036 -2172.67243939899 -0.000000000034 -2172.67243940 8 2.164169961052e+03 -1.032658597513e+04 3.384696946985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333548 IEndB= 333548 NGot= 939524096 MDV= 939311195 LenX= 939311195 LenY= 939207070 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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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 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 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 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 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 0.74384 1.22400 0.97484 1.00989 1.09298 0.92277 1.79239 1.80266 1.79226 0.22798 0.22755 0.22815 0.79298 0.91985 0.78994 0.75259 0.96230 0.75379 0.74384 1.22401 0.97480 1.00995 1.09271 0.92135 1.78601 1.79886 1.80246 0.22856 0.22789 0.22723 0.71105 0.87096 0.92108 0.63656 0.89304 0.93358 1.13103 0.86124 1.03054 0.91174 1.31600 1.18846 1.40603 0.43977 0.37870 0.50092 1.13104 0.86124 1.03108 0.91333 1.26986 1.22334 1.41114 0.42081 0.40280 0.50353 1.13103 0.86124 1.03002 0.91380 1.38536 1.40455 1.12016 0.48401 0.50355 0.33488 1.13247 0.85926 0.96197 0.88927 1.27579 1.07970 1.03479 0.46549 0.36781 0.27386 1.15905 0.83115 0.81272 0.77929 1.00739 1.05640 1.07396 0.19976 0.28923 0.30583 1.15911 0.83112 0.82139 0.75736 0.98565 1.11634 1.02418 0.15227 0.40307 0.22434 1.17440 0.81392 0.76339 0.36000 0.93558 0.81913 0.80909 -0.13413 0.08673 0.07316 1.17425 0.81388 0.73984 0.51011 0.88433 0.88329 0.86430 -0.10136 0.02604 0.12843 1.17438 0.81411 0.76516 0.30982 0.83845 0.81220 0.92444 -0.04971 0.13318 -0.20342 1.17430 0.81397 0.74620 0.57931 0.88391 0.82104 0.93220 0.10847 0.22172 0.22687 1.17429 0.81402 0.75533 0.40628 0.87532 0.85842 0.89582 -0.09374 0.11233 -0.11962 1.17432 0.81408 0.75012 0.53392 0.93448 0.85407 0.84708 0.16526 0.11727 0.17938 1.17451 0.81392 0.78559 0.26395 0.86179 0.80757 0.82092 0.08756 0.12726 0.06510 1.17438 0.81401 0.75126 0.56231 0.93906 0.85639 0.81641 0.16316 0.07854 0.17435 1.17436 0.81408 0.75116 0.56720 0.90773 0.81887 0.89252 0.18768 0.19838 0.12503 1.17436 0.81408 0.75065 0.56766 0.91630 0.81670 0.88657 0.17852 0.21104 0.06572 1.17444 0.81410 0.75854 0.53955 0.93160 0.85080 0.81408 0.05660 0.12782 0.15755 1.17437 0.81417 0.75031 0.53548 0.90459 0.87339 0.84158 -0.00612 0.18583 0.20906 1.17441 0.81414 0.75739 0.51632 0.88158 0.80170 0.92342 -0.00683 0.18264 0.13672 1.17438 0.81413 0.76667 0.29403 0.82361 0.82796 0.92201 -0.08659 0.09503 -0.16058 1.17490 0.81367 0.81369 0.38158 0.81003 0.68679 0.78166 0.10050 0.08816 0.10624 1.17430 0.81407 0.74483 0.55257 0.88584 0.84336 0.91063 0.09623 0.23753 0.19892 1.17434 0.81409 0.75340 0.54871 0.93371 0.79953 0.89435 0.09880 0.17668 0.14924 1.17445 0.81395 0.74279 0.65756 0.84855 0.86619 0.83332 0.00711 0.14685 -0.06130 1.17439 0.81405 0.75451 0.53109 0.89113 0.81568 0.90646 -0.05364 0.20912 0.13361 1.17443 0.81398 0.74008 0.67528 0.80080 0.84318 0.90998 0.02526 0.15336 -0.01249 0.46480 0.15616 0.51171 0.18914 0.51497 0.21057 0.51772 0.26895 0.51335 0.23571 0.51164 0.22241 0.51482 0.24760 0.49522 0.18205 0.51485 0.24764 0.51460 0.24822 0.51049 0.23656 0.50381 0.17598 0.51010 0.23102 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 Cl Cl F F F O 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 -0.010764 -0.003948 -0.164425 -0.168167 -0.168594 -0.340395 -0.514790 -0.474846 0.298736 0.076886 0.481401 -0.507983 0.321535 -0.369984 0.191839 -0.329870 -0.437002 -0.381588 -0.225076 -0.282655 -0.181488 0.529356 0.242788 -0.458288 -0.342865 -0.029466 -0.176395 -0.123862 0.379042 0.299143 0.274460 0.213339 0.250939 0.265943 0.237579 0.322727 0.237511 0.237182 0.252950 0.320214 0.258879 0.00000 2.66282339e-01 -1.09866555e+00 -2.58435759e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6768 -2.7925 -0.6569 2.9475 -222.2855 -169.2959 -162.7434 -1.2967 10.0828 -16.3487 -37.5106 15.4790 22.0315 -1.2967 10.0828 -16.3487 -379.4635 -17.5617 -35.4773 -111.8282 -51.3397 -77.8883 -113.4132 10.8811 17.9461 12.6466 -26811.3398 -2511.2578 -1890.6567 75.3470 -608.3142 130.7106 410.4431 -624.7585 433.0878 -4373.8390 -4118.3428 -669.2137 -83.2770 -220.3236 -31.5900 0 -2172.6724394 6.174E-9 1.236E-5 -27.8881789,11.5082737,16.3799052,-0.9640564,7.4963456,-12.1548577 C01 [X(C20H13Cl2F3N2O1)] 0.2662823 -1.0986656 -0.2584358 @ -0.000001373 -0.000002659 -0.000000586 -0.000000187 -0.000000845 0.000001952 -0.000026894 0.000038499 -0.000003319 0.000032723 0.000046467 0.000008372 0.000003551 -0.000003132 0.000016157 -0.000002821 0.000002185 -0.000009844 0.000000547 -0.000002606 -0.000025019 -0.000001163 -0.000001544 -0.000004094 0.000010718 -0.000002327 0.000014254 -0.000010632 0.000005036 -0.000009004 -0.000005068 0.000011555 0.000009384 0.000005560 -0.000010598 0.000003127 -0.000012476 0.000028474 -0.000006412 -0.000003286 -0.000006911 -0.000001846 -0.000000486 -0.000001252 0.000017320 0.000000874 -0.000007939 0.000002871 -0.000002219 0.000001606 -0.000002199 0.000002329 -0.000006018 0.000008060 -0.000002774 0.000000943 -0.000003631 0.000002628 0.000001524 -0.000003644 0.000008440 -0.000001236 0.000000252 0.000002928 0.000002381 -0.000003050 -0.000011141 -0.000094065 -0.000016973 0.000002916 -0.000003227 0.000006329 -0.000000393 -0.000002295 0.000003102 0.000000130 -0.000000823 -0.000001465 0.000005389 0.000003449 -0.000001881 -0.000001963 -0.000002161 0.000002648 0.000004143 0.000001620 0.000003702 0.000002734 0.000002894 0.000000472 -0.000000083 0.000002259 -0.000001464 -0.000001780 -0.000002483 -0.000002666 -0.000000060 0.000001958 0.000000659 0.000002307 0.000003617 0.000002637 -0.000000226 -0.000001502 -0.000003433 0.000000138 -0.000001127 -0.000001238 -0.000000378 -0.000002772 -0.000003474 -0.000000465 0.000004324 0.000001910 -0.000001508 -0.000002261 -0.000001669 0.000000050 0.000000774 0.000001508 -0.000000731 0.000000220 0.000002195 412.1280095999997 AuxInfo=1/0/N:20,19,21,18,17,16,14,25,27,12,24,13,11,22,10,28,26,9,15,23,2,1,3,4,5,7,8,6/E:(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,28.1/rA:41ClClFFFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s7;s11;s12;s9;s6s8s10;s10;s11;s13;s14;s16s19;s17s18;s8;s3s4s5s13;s22;s22;s1s24;s25;s2s26s27;s7;s12;s14;s16;s17;s18;s19;s8;s20;s21;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000210406 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H13Cl2F3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 412.1280095999997 0 1 AuxInfo=1/0/N:20,19,21,18,17,16,14,25,27,12,24,13,11,22,10,28,26,9,15,23,2,1,3,4,5,7,8,6/E:(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,28.1/rA:41ClClFFFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s7;s11;s12;s9;s6s8s10;s10;s11;s13;s14;s16s19;s17s18;s8;s3s4s5s13;s22;s22;s1s24;s25;s2s26s27;s7;s12;s14;s16;s17;s18;s19;s8;s20;s21;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3652.inp" -scrdir="/scratch/" chk=000210406-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210406 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 35 35 19 19 19 16 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 3 3 1 1 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000095 0.000035 0.099214 0.026893 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.542427e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2605.0466142155 322 748 322 108 108 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 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 0 412.1280095999997 AuxInfo=1/0/N:20,19,21,18,17,16,14,25,27,12,24,13,11,22,10,28,26,9,15,23,2,1,3,4,5,7,8,6/E:(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,28.1/rA:41ClClFFFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s7;s11;s12;s9;s6s8s10;s10;s11;s13;s14;s16s19;s17s18;s8;s3s4s5s13;s22;s22;s1s24;s25;s2s26s27;s7;s12;s14;s16;s17;s18;s19;s8;s20;s21;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300716 0.000000 14.388234 14.633804 0.000000 14.329093 14.851824 2.264152 0.000000 12.886138 13.571436 2.271712 2.263440 0.000000 7.049203 6.977646 8.459012 8.216716 7.454411 0.000000 9.305720 9.539434 6.125414 5.619816 5.141697 2.639463 0.000000 5.178528 6.064318 9.799983 9.436186 8.352760 2.337993 4.220831 0.000000 8.894743 9.581649 6.770502 5.938625 5.379862 2.938661 1.397818 3.749978 0.000000 7.556733 8.446969 8.069902 7.325104 6.562524 2.435691 2.454315 2.451616 1.447375 0.000000 10.529342 10.620148 4.850614 4.504822 4.222887 3.842954 1.409804 5.542381 2.538424 3.795427 0.000000 11.282479 11.623761 3.683551 3.256365 2.822839 4.998613 2.493910 6.361866 3.128123 4.469858 1.420537 0.000000 12.530755 12.716252 2.432529 2.438854 2.435339 6.197585 3.764540 7.694191 4.523716 5.873309 2.449700 1.411635 0.000000 9.934901 10.877274 6.512162 5.268483 4.948206 4.352700 2.475360 4.898138 1.427844 2.469730 3.084663 3.148634 4.446544 0.000000 6.530194 7.058697 8.698969 8.269382 7.382672 1.285610 2.876666 1.394640 2.545438 1.492079 4.232532 5.155906 6.485850 3.839690 0.000000 7.483615 8.860271 8.949365 7.977441 7.223931 3.690766 3.743328 2.889933 2.472074 1.424044 4.998205 5.458923 6.865123 2.813631 2.540381 0.000000 11.165910 10.842157 5.044415 5.011604 5.038183 4.276551 2.426504 6.330197 3.745502 4.866235 1.425541 2.447796 2.804788 4.383529 5.007084 6.156622 0.000000 13.077142 12.912875 2.823761 3.292684 3.684717 6.487947 4.265881 8.287615 5.304245 6.622446 2.858338 2.466633 1.413546 5.432879 7.025077 7.752201 2.450696 0.000000 9.845068 11.165042 7.578218 6.163728 5.801182 5.140385 3.753260 5.105584 2.465810 2.842958 4.481957 4.446238 5.697275 1.403185 4.335034 2.430102 5.780328 6.766651 0.000000 8.692878 10.238250 8.749042 7.493350 6.907105 4.887067 4.263359 4.278442 2.866870 2.473307 5.292103 5.468153 6.809324 2.452397 3.838391 1.404394 6.555847 7.832233 1.417866 0.000000 12.418505 12.002849 4.214806 4.523794 4.821980 5.634422 3.725499 7.664499 4.971467 6.179052 2.462815 2.826921 2.427833 5.392029 6.367452 7.429060 1.407209 1.412384 6.787794 7.706828 0.000000 4.103129 4.645275 10.792412 10.617722 9.465946 2.953141 5.292317 1.420687 5.047511 3.825628 6.547848 7.457152 8.720841 6.271800 2.537130 4.272753 7.140764 9.183393 6.524044 5.664450 8.448526 0.000000 13.454701 13.861515 1.414395 1.428911 1.417670 7.461365 5.002268 8.713867 5.501178 6.830370 3.816295 2.508420 1.501963 5.132473 7.590590 7.639882 4.306368 2.519301 6.177066 7.375658 3.805840 9.799712 0.000000 2.767787 4.123794 11.876430 11.701825 10.413779 4.350764 6.558031 2.420564 6.157657 4.839452 7.816426 8.616704 9.897315 7.258985 3.762447 4.955422 8.490951 10.445832 7.305067 6.271019 9.782429 1.420870 10.880830 0.000000 4.638900 4.108296 10.928805 10.918551 9.864969 2.873283 5.464162 2.506318 5.558878 4.553947 6.606162 7.674959 8.831056 6.909274 3.082129 5.284009 6.918135 9.078126 7.380358 6.682639 8.181253 1.421552 10.036270 2.454770 0.000000 1.810965 2.817094 12.965936 12.925499 11.599419 5.339908 7.717915 3.719495 7.447674 6.168469 8.930860 9.787956 11.017509 8.606127 4.975808 6.343321 9.474538 11.470998 8.698399 7.666819 10.734654 2.451082 12.040592 1.405599 2.828360 0.000000 4.119080 2.783482 12.112904 12.228268 11.114859 4.231424 6.820339 3.771254 6.964217 5.947379 7.902636 8.977754 10.079789 8.315486 4.485041 6.599421 8.107634 10.252917 8.760779 8.003224 9.312297 2.443650 11.291011 2.812169 1.408273 2.433831 0.000000 2.816019 1.808949 13.084729 13.177298 11.930614 5.301828 7.841097 4.255377 7.805502 6.645854 8.978823 9.959218 11.109980 9.082205 5.277418 7.062722 9.314558 11.393196 9.356983 8.444916 10.532686 2.836634 12.238169 2.444596 2.454986 1.410921 1.410162 0.000000 8.697121 8.675154 6.863098 6.547689 6.013603 1.766740 1.039536 3.738855 2.037367 2.536829 2.107489 3.365296 4.522663 3.338825 2.392860 3.940712 2.627935 4.803027 4.487707 4.741417 4.011139 4.621560 5.844711 5.967853 4.598990 7.030436 5.921907 7.021028 0.000000 10.994870 11.643252 3.995989 3.336677 2.478027 5.168488 2.767601 6.141679 2.915567 4.174232 2.190002 1.092622 2.168906 2.663942 5.055789 4.956340 3.446020 3.446212 3.779283 4.814430 3.917565 7.330133 2.700152 8.373614 7.744781 9.610574 9.073218 9.933588 3.722348 0.000000 10.949977 11.762319 5.704177 4.283310 4.298665 5.035173 2.722562 5.871104 2.183355 3.462129 2.812489 2.586209 3.701286 1.092504 4.723495 3.904647 4.040345 4.707106 2.159411 3.435068 4.832818 7.208682 4.307195 8.253627 7.736948 9.578398 9.140809 9.983690 3.712613 2.201811 0.000000 6.644138 8.229405 9.979368 9.063924 8.233525 3.992215 4.632558 2.595822 3.468930 2.187490 5.952841 6.486836 7.897702 3.908798 2.761812 1.097204 7.040626 8.749375 3.415814 2.151877 8.355132 3.818475 8.690866 4.267355 4.971659 5.633229 6.177155 6.467970 4.648450 5.995759 4.998457 0.000000 10.784965 10.226961 6.112317 6.072184 6.104010 3.833577 2.629946 6.071374 3.971362 4.869334 2.179754 3.438665 3.900748 4.821606 4.763823 6.208589 1.095965 3.442670 6.166546 6.774637 2.175058 6.743023 5.402255 8.140141 6.353410 9.038162 7.483396 8.758690 2.425054 4.352459 4.647638 6.986683 0.000000 14.083535 13.848052 2.509273 3.389530 4.024890 7.542653 5.359042 9.355627 6.382396 7.708892 3.951585 3.454807 2.182555 6.438134 8.105684 8.821307 3.445245 1.093278 7.738438 8.852307 2.186728 10.224035 2.734030 11.480862 10.079953 12.479950 11.217042 12.368780 5.876350 4.343026 5.646948 9.826903 4.350895 0.000000 10.804134 12.230388 7.665053 6.018396 5.862317 6.212852 4.632440 6.176086 3.450484 3.938216 5.150675 4.895449 5.994708 2.160728 5.430286 3.425496 6.432262 7.124183 1.095377 2.182612 7.301604 7.594713 6.258630 8.324610 8.472884 9.724247 9.850280 10.423254 5.447801 4.169272 2.472647 4.320745 6.909022 8.016905 0.000000 5.101285 6.530960 10.010771 9.536701 8.377643 3.217387 4.662560 1.021785 3.920134 2.540089 5.975243 6.620181 7.987684 4.844547 2.058324 2.489172 6.924210 8.726289 4.793248 3.790861 8.235867 2.074928 8.874519 2.523101 3.382636 3.926014 4.518553 4.747451 4.377620 6.234821 5.882428 1.992732 6.782985 9.793933 5.806678 0.000000 8.869138 10.685278 9.630341 8.278218 7.705214 5.832307 5.356536 4.928257 3.960539 3.462098 6.369761 6.477909 7.787819 3.443909 4.713660 2.174125 7.637586 8.853355 2.188157 1.093903 8.772035 6.243065 8.249718 6.653163 7.365344 8.028164 8.621693 8.925369 5.812776 5.761584 4.336739 2.477356 7.852443 9.853846 2.523295 4.286757 0.000000 12.988022 12.310954 4.872061 5.352459 5.787525 6.209015 4.592704 8.365394 5.894426 7.031816 3.450146 3.921525 3.423346 6.385048 7.080846 8.321129 2.167505 2.173944 7.780430 8.663854 1.094649 9.033938 4.689805 10.397400 8.611692 11.261829 9.652762 10.933977 4.707516 5.011929 5.840250 9.205544 2.497704 2.518582 8.305106 9.015933 9.733528 0.000000 2.861891 4.976492 11.983851 11.697021 10.357452 4.877920 6.798383 2.644404 6.193215 4.823342 8.074465 8.742656 10.062164 7.133673 4.035682 4.652088 8.900585 10.742382 6.988833 5.850077 10.192514 2.194636 10.935975 1.095590 3.455050 2.159400 3.907586 3.428376 6.353912 8.367168 8.170969 3.857439 8.653285 11.785960 7.944994 2.297318 6.088422 10.891683 0.000000 5.728525 4.962689 10.234696 10.240517 9.329813 2.166305 4.755192 2.758689 5.063383 4.276405 5.822783 6.988082 8.086496 6.463903 2.802642 5.234215 5.992240 8.222197 7.105952 6.589672 7.245334 2.176963 9.368395 3.441070 1.089802 3.918104 2.179461 3.444877 3.804636 7.186030 7.193821 5.123579 5.353840 9.212246 8.197283 3.760386 7.384247 7.619100 4.356950 0.000000 4.979522 2.890631 12.386327 12.607245 11.570407 4.676665 7.231776 4.669389 7.551701 6.663501 8.210786 9.355268 10.367782 8.943228 5.176086 7.437691 8.228379 10.394671 9.501394 8.835697 9.364553 3.436500 11.640811 3.905977 2.170593 3.421047 1.093853 2.163781 6.265601 9.566255 9.696034 7.090357 7.513207 11.313218 10.595282 5.496102 9.509257 9.583467 5.001324 2.512829 0.000000 C20H13Cl2F3N2O 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 0 412.1280095999997 AuxInfo=1/0/N:20,19,21,18,17,16,14,25,27,12,24,13,11,22,10,28,26,9,15,23,2,1,3,4,5,7,8,6/E:(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,28.1/rA:41ClClFFFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s7;s11;s12;s9;s6s8s10;s10;s11;s13;s14;s16s19;s17s18;s8;s3s4s5s13;s22;s22;s1s24;s25;s2s26s27;s7;s12;s14;s16;s17;s18;s19;s8;s20;s21;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3039726 0.0476393 0.0443512 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= 20503 NPrTT= 104821 LenC2= 15052 LenP2D= 45926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.88D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 288 288 288 288 288 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2172.21926798218 -2172.13843231517 0.080835667006 -2172.52691826523 -0.388485950063 -2172.38862984136 0.138288423870 -2172.65611395511 -0.267484113747 -2172.66959718613 -0.013483231020 -2172.67170162165 -0.002104435516 -2172.67236254902 -0.000660927371 -2172.67240990267 -0.000047353657 -2172.67241249990 -0.000002597223 -2172.67243424023 -0.000021740328 -2172.67244479041 -0.000010550183 -2172.67244276047 0.000002029942 -2172.67244520578 -0.000002445318 -2172.67244523951 -0.000000033728 -2172.67244524075 -0.000000001238 -2172.67244524095 -0.000000000198 -2172.67244524102 -0.000000000072 -2172.67244524100 0.000000000016 -2172.67244524 19 2.164169947149e+03 -1.032658596836e+04 3.384696961754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334072 IEndB= 334072 NGot= 939524096 MDV= 939310671 LenX= 939310671 LenY= 939206546 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= 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= 939523360 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= 620000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 1.14D+03 2.18D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 1.84D+02 2.60D+00. 123 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 7.95D-01 1.39D-01. 123 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 1.67D-03 4.21D-03. 113 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 3.36D-07 4.61D-05. 27 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 4.21D-11 5.29D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 9.22D-15 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 635 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 465.762 -10.471 295.152 -18.871 32.021 141.831 755.083 -36.232 612.070 -34.542 104.467 255.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5945.700S 2017-11-10T22:14:35.000+01:00 -100.72161 -100.71785 -24.30516 -24.30472 -24.29751 -18.77055 -14.07240 -14.03946 -10.15252 -10.03849 -9.99351 -9.98773 -9.98673 -9.98271 -9.97651 -9.95207 -9.94631 -9.94554 -9.94000 -9.93960 -9.93390 -9.93289 -9.93173 -9.93042 -9.93021 -9.92934 -9.92618 -9.92545 -9.20053 -9.19675 -7.02670 -7.02290 -7.01245 -7.01188 -7.00868 -7.00811 -1.18677 -1.11372 -1.10505 -0.98188 -0.89724 -0.88939 -0.84260 -0.81175 -0.79418 -0.79048 -0.77588 -0.73423 -0.72381 -0.71024 -0.70157 -0.68675 -0.67803 -0.64325 -0.61910 -0.59673 -0.59604 -0.58639 -0.57088 -0.55769 -0.54237 -0.52565 -0.52107 -0.51325 -0.51270 -0.49598 -0.48160 -0.46522 -0.46108 -0.45563 -0.44780 -0.43612 -0.42777 -0.42516 -0.42105 -0.41483 -0.40817 -0.40714 -0.40304 -0.38890 -0.38821 -0.38570 -0.38130 -0.37274 -0.36689 -0.36332 -0.36147 -0.35801 -0.35440 -0.34864 -0.34700 -0.34593 -0.34192 -0.33272 -0.32964 -0.32294 -0.31029 -0.30674 -0.29265 -0.27530 -0.27407 -0.25794 -0.25636 -0.25341 -0.24515 -0.23998 -0.21929 -0.19325 -0.10378 -0.07907 -0.06964 -0.06905 -0.05676 -0.05441 -0.03529 -0.01165 0.00518 0.02952 0.03206 0.04237 0.04283 0.06855 0.07548 0.08455 0.08980 0.09570 0.10347 0.10354 0.11461 0.11834 0.12319 0.12877 0.13879 0.14389 0.14644 0.14915 0.15134 0.15975 0.17300 0.17943 0.18499 0.19202 0.19904 0.20240 0.20704 0.21081 0.22351 0.23073 0.23658 0.24135 0.24606 0.25223 0.25570 0.26010 0.26541 0.26922 0.27642 0.28039 0.28746 0.29083 0.29750 0.30249 0.30734 0.31257 0.31731 0.31776 0.32626 0.32929 0.33506 0.33816 0.34380 0.34533 0.34868 0.35443 0.35942 0.36119 0.36335 0.36926 0.37164 0.37611 0.38049 0.38136 0.38573 0.38810 0.39156 0.39409 0.39815 0.40011 0.40724 0.41138 0.41337 0.42443 0.42787 0.43587 0.44554 0.45801 0.45999 0.46257 0.47637 0.47996 0.49152 0.50109 0.50390 0.50787 0.52252 0.52616 0.53913 0.56105 0.56974 0.58581 0.58863 0.59669 0.60109 0.60554 0.61432 0.61947 0.63063 0.63515 0.64233 0.64815 0.65745 0.66287 0.67676 0.68134 0.69446 0.69866 0.70706 0.71782 0.72988 0.73951 0.75962 0.77390 0.78031 0.79674 0.81597 0.83800 0.84794 0.86408 0.87555 0.88029 0.88906 0.90370 0.91222 0.91756 0.92010 0.93205 0.94113 0.94316 0.95684 0.96437 0.97470 0.98518 0.98877 0.99264 1.00907 1.02614 1.02831 1.04773 1.05389 1.08135 1.08198 1.09488 1.11582 1.12319 1.13635 1.14602 1.15904 1.16890 1.17222 1.19209 1.20958 1.23441 1.25688 1.27370 1.29342 1.31210 1.34434 1.43643 1.43777 1.46024 1.46345 1.51430 1.70049 1.80444 1.85362 2.17142 5.84211 5.84481 5.87890 5.88432 5.90692 5.94394 8.73714 8.89372 22.21694 22.24217 22.30806 22.40413 22.49075 22.50185 22.53398 22.54143 22.54478 22.55358 22.58664 22.60817 22.62721 22.65079 22.66184 22.67379 22.68455 22.74821 22.75841 22.76046 31.47964 31.54031 41.53700 52.91176 52.93232 53.05806 217.63328 217.80699 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 Cl Cl F F F O 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 -0.010772 -0.003958 -0.164427 -0.168142 -0.168588 -0.340404 -0.514706 -0.474805 0.298550 0.076966 0.481350 -0.507970 0.321441 -0.369918 0.191683 -0.329811 -0.437045 -0.381616 -0.225079 -0.282665 -0.181436 0.529525 0.242833 -0.458290 -0.342934 -0.029396 -0.176453 -0.123877 0.379039 0.299142 0.274435 0.213348 0.250954 0.265981 0.237594 0.322705 0.237522 0.237175 0.252928 0.320231 0.258890 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 Cl Cl F F F O N N C C C C C C C C C C C C C C C C C C C C -0.010772 -0.003958 -0.164427 -0.168142 -0.168588 -0.340404 -0.135667 -0.152099 0.298550 0.076966 0.481350 -0.208828 0.321441 -0.095483 0.191683 -0.116463 -0.186091 -0.115635 0.012515 -0.045143 0.055740 0.529525 0.242833 -0.205362 -0.022703 -0.029396 0.082437 -0.123877 0.00000 -2.71237595e-01 7.11176927e-01 -8.74757245e-01 4.65761779e+02 -1.04706738e+01 2.95152193e+02 -1.88713245e+01 3.20208111e+01 1.41831116e+02 -1.5385 0.0023 0.0025 0.0025 2.7188 5.8533 11.4115 18.7084 20.3973 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 11.4051 18.6319 20.3717 28.3940 47.8867 52.0584 67.1375 92.3937 111.1960 123.8990 133.3175 146.7011 170.9706 178.9222 188.6491 207.6101 236.5236 255.2444 262.0650 303.1965 314.4722 327.0819 339.1944 353.7209 378.6988 398.0325 418.5083 430.1744 435.8719 442.4805 463.5137 481.3810 497.2023 519.4051 525.0666 571.2076 579.2740 603.0131 613.0477 627.9327 637.9849 650.0381 658.6520 683.9322 691.2326 692.8956 703.5450 709.5806 749.3533 769.7507 797.7833 829.1731 833.2829 839.1644 855.2195 860.8768 868.2151 869.5234 904.5321 913.5069 915.1498 948.1299 976.4490 980.4414 981.5361 984.1021 990.9181 996.7158 1013.0499 1047.1951 1063.3823 1068.8826 1108.0923 1121.9897 1141.1801 1143.7220 1183.5938 1188.1711 1212.5245 1236.5991 1239.0271 1268.7195 1282.2378 1284.0138 1316.3794 1335.0781 1349.0533 1376.5888 1391.4287 1397.6795 1437.9464 1439.4423 1457.7946 1466.4316 1482.5403 1500.8077 1524.7502 1567.9876 1583.5078 1589.5114 1601.4015 1606.8941 1625.8697 1632.1030 3116.6011 3136.3001 3141.2819 3142.2750 3157.6666 3165.9354 3167.7177 3173.3522 3179.8734 3181.2892 3209.4636 3225.4391 3538.3032 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