Gaussian 09 GINC-KIMIK2021 CBGUSER 000146912 EM64L-G09RevD.01 20-Jul-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 289.1459095999998 0 1 AuxInfo=1/0/N:14,20,21,17,18,13,12,10,19,15,11,9,16,1,2,3,7,8,5,6,4/E:(2,3)(4,5)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s5s6;s4;;s7s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s8;s17s19;s18s19;s12;s13;s14;s17;s18;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27934.inp" -scrdir="/scratch/" chk=000146912.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146912 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 7 7 7 8 9 9 10 10 10 11 12 13 13 14 15 15 17 17 18 18 19 19 20 21 16 16 16 9 15 8 8 11 29 30 19 11 13 12 14 16 12 22 14 23 24 17 18 20 25 21 26 20 21 27 28 1.366 1.3659 1.3649 1.3632 1.3837 1.2548 1.2548 1.4116 1.0113 1.0114 1.42 1.395 1.3949 1.3949 1.3948 1.4914 1.3949 1.0878 1.3949 1.0868 1.0865 1.3837 1.3838 1.3949 1.0858 1.3949 1.0859 1.3947 1.3949 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 11 29 5 5 6 4 4 11 12 12 14 7 7 9 10 10 11 9 9 14 10 10 13 4 4 17 1 1 1 2 2 3 15 15 20 15 15 21 8 8 20 17 17 19 18 18 19 4 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 29 30 30 6 19 19 11 13 13 14 16 16 9 12 12 11 22 22 14 23 23 13 24 24 17 18 18 2 3 10 3 10 10 20 25 25 21 26 26 20 21 21 19 27 27 19 28 28 117.622 120.1594 119.7841 120.0556 122.0366 118.9806 118.9829 120.9145 119.0878 119.9976 120.0104 120.0149 119.9747 120.6091 119.3974 119.9934 119.9998 119.7922 120.208 120.0089 120.9967 118.991 119.9898 121.0848 118.9253 119.1638 119.2123 121.6239 105.1019 105.5504 113.6287 105.5591 113.5924 112.6318 119.1879 122.2554 118.546 119.1798 120.8705 119.9497 120.0503 119.9443 120.0054 120.0026 117.9905 122.0064 120.0005 117.9492 122.0504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 29 29 30 30 5 5 6 6 4 4 13 13 4 4 11 11 14 14 16 16 12 12 16 16 12 12 12 14 14 14 7 7 9 9 9 9 23 23 4 4 18 18 4 4 17 17 15 15 25 25 15 15 26 26 8 8 21 21 8 8 20 20 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 9 15 15 11 11 11 11 19 19 19 19 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 11 13 17 18 9 12 9 12 20 21 20 21 7 12 7 12 14 23 14 23 11 22 11 22 13 24 13 24 1 2 3 1 2 3 10 22 10 22 10 24 10 24 20 25 20 25 21 26 21 26 19 27 19 27 19 28 19 28 17 27 17 27 18 28 18 28 -120.0018 59.9477 45.0044 -135.0212 179.8896 -0.0853 0.2484 -179.7265 -0.0024 179.9575 179.9705 -0.0695 -0.0327 179.9422 -179.9817 -0.0068 -179.9431 0.735 0.0068 -179.315 -0.005 179.9817 -179.9719 0.0149 0.005 179.8569 179.9719 -0.1763 179.971 -59.9377 60.0091 0.0041 120.0954 -119.9578 179.981 -0.0056 0.0059 -179.9808 -0.0059 -179.861 179.3295 -0.5255 179.9856 1.196 0.0118 -178.7778 -179.9837 0.0483 -0.0099 -179.9779 -0.0051 -179.7631 178.8296 -0.9284 0.0013 -179.9789 179.9696 -0.0105 179.9567 -0.2953 -0.0032 179.7448 -179.9548 0.0245 0.0052 179.9844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 10440 NPrTT= 55083 LenC2= 8585 LenP2D= 28114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.30D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00877 0.01368 0.01469 0.01537 0.01587 0.01662 0.01943 0.01964 0.02114 0.02149 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02163 0.02183 0.02198 0.02214 0.02228 0.02259 0.02350 0.02691 0.09758 0.10409 0.10708 0.14111 0.15816 0.15999 0.16000 0.16001 0.16006 0.16012 0.16026 0.16051 0.20510 0.21899 0.22374 0.23000 0.23535 0.24046 0.24747 0.24944 0.24955 0.25000 0.25000 0.25002 0.25011 0.25024 0.25126 0.27374 0.30015 0.33276 0.35085 0.35162 0.35172 0.35191 0.35264 0.35296 0.35433 0.40162 0.42433 0.42544 0.42732 0.43154 0.43417 0.45180 0.45755 0.45769 0.46274 0.46475 0.46494 0.46532 0.47129 0.47394 0.48351 0.49700 0.51414 0.51864 0.52056 0.52210 0.81263 0.81487 RFO step: Lambda=-2.29809349D-07. 1 2 3 0.00170741 0.00000117 0.00000000 0.00000081 0.00000034 0.00000034 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 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 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 2.66580 2.69178 2.69320 2.69548 2.66158 2.44309 2.44318 2.61662 1.91865 1.92114 2.79181 2.70140 2.65255 2.66882 2.67075 2.83626 2.68281 2.06976 2.66708 2.06779 2.06364 2.67921 2.67659 2.65714 2.06577 2.65333 2.06616 2.67042 2.67289 2.06559 2.06509 2.11855 2.11346 2.08444 2.08365 2.16434 2.05975 2.05910 2.00196 2.14428 2.13293 2.12102 2.05851 2.10364 2.09091 2.14465 2.04762 2.10030 2.09632 2.08656 2.09187 2.09154 2.09973 2.07223 2.10553 2.10539 2.15441 2.01107 2.11648 1.85599 1.85543 1.97740 1.83210 1.96705 1.96496 2.07940 2.10419 2.09949 2.08724 2.07755 2.11839 2.07929 2.07921 2.12468 2.08236 2.11798 2.08283 2.07619 2.12305 2.08393 -2.36873 0.86723 0.38419 -2.81013 -3.13201 0.01291 -0.05222 3.09271 -0.01072 3.13503 3.12970 -0.00773 0.06941 -3.07533 3.11733 -0.02741 3.07035 -0.06171 0.03010 -3.10196 0.01058 -3.13228 -3.13679 0.00354 -0.00841 3.12424 3.13910 -0.01143 -3.13622 -1.02767 1.04072 -0.00034 2.10821 -2.10659 -3.13788 0.00497 0.00696 -3.13337 -0.01157 3.13896 3.12044 -0.01221 3.08790 -0.03847 0.00212 -3.12426 -3.09311 0.05235 -0.00299 -3.14072 0.00250 -3.13265 3.12892 -0.00623 -0.00079 -3.13799 3.13685 -0.00035 3.13948 -0.00843 -0.00639 3.12889 -3.14036 -0.00305 0.00551 -3.14037 0.00004 0.00004 0.00005 -0.00018 -0.00008 0.00016 0.00019 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00001 -0.00002 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00004 0.00005 -0.00001 0.00001 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00004 -0.00002 -0.00003 0.00004 -0.00005 0.00002 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00005 -0.00004 -0.00004 -0.00004 -0.00008 -0.00004 -0.00004 0.00004 0.00000 0.00000 -0.00006 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00004 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00003 -0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00005 -0.00004 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00003 0.00000 0.00003 -0.00003 -0.00004 -0.00002 0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00004 -0.00007 0.00003 0.00001 -0.00004 0.00003 -0.00013 -0.00030 -0.00043 -0.00019 0.00003 -0.00002 0.00002 -0.00003 -0.00004 -0.00006 0.00004 0.00003 -0.00018 -0.00013 0.00000 0.00005 0.00014 0.00018 -0.00005 -0.00001 -0.00002 0.00001 0.00003 0.00005 0.00002 0.00005 -0.00003 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00004 0.00001 -0.00002 -0.00004 0.00001 -0.00002 -0.00002 -0.00006 0.00021 0.00027 -0.00004 0.00001 -0.00015 -0.00016 0.00009 0.00007 -0.00001 -0.00003 -0.00007 -0.00008 -0.00008 -0.00004 -0.00006 -0.00002 0.00000 0.00002 0.00002 0.00004 0.00004 0.00001 0.00003 -0.00001 0.00005 0.00008 0.00010 -0.00041 -0.00023 0.00021 0.00024 -0.00004 0.00001 -0.00002 -0.00003 0.00013 0.00004 -0.00004 0.00000 0.00016 0.00006 0.00000 -0.00002 0.00006 -0.00002 0.00011 0.00015 0.00000 0.00002 -0.00013 0.00003 -0.00003 0.00007 0.00000 0.00002 0.00039 0.00002 0.00008 -0.00005 -0.00010 0.00003 0.00007 0.00002 0.00011 -0.00013 0.00003 -0.00008 0.00005 -0.00008 0.00006 0.00003 0.00000 0.00013 -0.00013 0.00011 -0.00010 -0.00001 -0.00004 0.00006 -0.00002 0.00018 0.00004 -0.00021 -0.00004 -0.00007 0.00020 -0.00027 0.00005 0.00008 0.00013 -0.00003 -0.00009 0.00008 -0.00009 0.00001 0.00010 -0.00003 -0.00007 0.00000 -0.00006 0.00006 0.00007 0.00005 -0.00012 -0.00106 -0.00093 -0.00087 -0.00078 -0.00033 -0.00080 0.00062 0.00015 -0.00048 -0.00052 -0.00049 -0.00053 -0.00023 0.00021 -0.00035 0.00010 -0.00014 -0.00048 -0.00001 -0.00035 -0.00015 -0.00002 -0.00011 0.00002 0.00025 0.00000 0.00020 -0.00005 0.00037 0.00051 0.00026 0.00042 0.00056 0.00031 0.00044 0.00031 -0.00002 -0.00015 -0.00017 0.00008 0.00018 0.00043 0.00014 -0.00029 0.00003 -0.00040 -0.00001 -0.00009 0.00010 0.00002 -0.00006 -0.00002 0.00036 0.00040 -0.00018 -0.00003 -0.00010 0.00005 -0.00006 -0.00010 -0.00002 -0.00006 0.00018 0.00004 0.00014 0.00000 -0.00001 0.00004 0.00006 -0.00045 -0.00031 0.00017 0.00020 0.00000 0.00001 -0.00002 -0.00009 0.00013 0.00005 -0.00003 0.00000 0.00018 0.00005 0.00000 -0.00001 0.00005 -0.00002 0.00006 0.00017 0.00003 0.00002 -0.00012 0.00002 -0.00004 0.00009 0.00000 0.00002 0.00043 -0.00001 0.00009 -0.00003 -0.00008 0.00003 0.00006 0.00006 0.00010 -0.00015 -0.00001 -0.00005 0.00006 -0.00005 0.00000 0.00005 0.00002 0.00009 -0.00011 0.00011 -0.00005 -0.00005 0.00000 0.00006 -0.00006 0.00018 0.00005 -0.00021 -0.00002 -0.00004 0.00020 -0.00024 0.00002 0.00004 0.00011 0.00002 -0.00012 0.00009 -0.00009 0.00000 0.00012 -0.00001 -0.00011 0.00004 -0.00013 0.00008 0.00008 0.00001 -0.00009 -0.00119 -0.00124 -0.00131 -0.00097 -0.00030 -0.00082 0.00064 0.00012 -0.00052 -0.00058 -0.00045 -0.00050 -0.00041 0.00009 -0.00035 0.00015 0.00001 -0.00030 -0.00005 -0.00036 -0.00017 -0.00002 -0.00008 0.00007 0.00026 0.00005 0.00017 -0.00005 0.00035 0.00049 0.00023 0.00044 0.00058 0.00032 0.00048 0.00033 -0.00003 -0.00018 -0.00015 0.00006 0.00016 0.00037 0.00035 -0.00002 -0.00002 -0.00039 -0.00016 -0.00025 0.00018 0.00009 -0.00007 -0.00005 0.00030 0.00032 -0.00026 -0.00007 -0.00016 0.00003 -0.00006 -0.00008 0.00000 -0.00002 0.00023 0.00004 0.00017 -0.00001 2.66579 2.69182 2.69326 2.69503 2.66127 2.44326 2.44338 2.61663 1.91866 1.92112 2.79171 2.70153 2.65259 2.66879 2.67076 2.83644 2.68287 2.06976 2.66707 2.06784 2.06362 2.67927 2.67676 2.65717 2.06579 2.65320 2.06619 2.67038 2.67298 2.06559 2.06511 2.11898 2.11345 2.08453 2.08362 2.16426 2.05978 2.05915 2.00202 2.14438 2.13278 2.12101 2.05846 2.10370 2.09086 2.14466 2.04767 2.10032 2.09641 2.08645 2.09198 2.09149 2.09968 2.07223 2.10559 2.10533 2.15460 2.01111 2.11626 1.85597 1.85539 1.97760 1.83186 1.96707 1.96500 2.07951 2.10421 2.09937 2.08733 2.07746 2.11839 2.07941 2.07920 2.12457 2.08240 2.11785 2.08291 2.07627 2.12306 2.08384 -2.36992 0.86599 0.38289 -2.81110 -3.13231 0.01209 -0.05158 3.09282 -0.01124 3.13445 3.12925 -0.00823 0.06900 -3.07524 3.11698 -0.02727 3.07036 -0.06201 0.03005 -3.10232 0.01041 -3.13230 -3.13687 0.00361 -0.00815 3.12429 3.13927 -0.01148 -3.13587 -1.02719 1.04095 0.00010 2.10879 -2.10626 -3.13741 0.00530 0.00693 -3.13356 -0.01173 3.13902 3.12060 -0.01184 3.08825 -0.03850 0.00210 -3.12465 -3.09326 0.05210 -0.00281 -3.14063 0.00242 -3.13270 3.12921 -0.00591 -0.00104 -3.13806 3.13669 -0.00032 3.13942 -0.00851 -0.00639 3.12887 -3.14013 -0.00301 0.00568 -3.14039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000031 0.005840 0.001708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.654456e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 6 7 7 7 8 9 9 10 10 10 11 12 13 13 14 15 15 17 17 18 18 19 19 20 21 16 16 16 9 15 8 8 11 29 30 19 11 13 12 14 16 12 22 14 23 24 17 18 20 25 21 26 20 21 27 28 1.4107 1.4244 1.4252 1.4264 1.4084 1.2928 1.2929 1.3847 1.0153 1.0166 1.4774 1.4295 1.4037 1.4123 1.4133 1.5009 1.4197 1.0953 1.4114 1.0942 1.092 1.4178 1.4164 1.4061 1.0932 1.4041 1.0934 1.4131 1.4144 1.0931 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 11 29 5 5 6 4 4 11 12 12 14 7 7 9 10 10 11 9 9 14 10 10 13 4 4 17 1 1 1 2 2 3 15 15 20 15 15 21 8 8 20 17 17 19 18 18 19 4 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 29 30 30 6 19 19 11 13 13 14 16 16 9 12 12 11 22 22 14 23 23 13 24 24 17 18 18 2 3 10 3 10 10 20 25 25 21 26 26 20 21 21 19 27 27 19 28 28 121.384 121.0923 119.4296 119.3844 124.0075 118.015 117.9775 114.7036 122.8583 122.2079 121.5257 117.9439 120.5296 119.8004 122.8796 117.3197 120.3384 120.1103 119.5512 119.8555 119.8363 120.3059 118.7303 120.6378 120.6299 123.4388 115.2256 121.2652 106.3405 106.3084 113.2967 104.9716 112.7037 112.5839 119.141 120.5613 120.2919 119.59 119.0349 121.3748 119.1346 119.1298 121.7352 119.3104 121.3513 119.3373 118.9572 121.6419 119.4005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 29 29 30 30 5 5 6 6 4 4 13 13 4 4 11 11 14 14 16 16 12 12 16 16 12 12 12 14 14 14 7 7 9 9 9 9 23 23 4 4 18 18 4 4 17 17 15 15 25 25 15 15 26 26 8 8 21 21 8 8 20 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 9 15 15 11 11 11 11 19 19 19 19 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 11 13 17 18 9 12 9 12 20 21 20 21 7 12 7 12 14 23 14 23 11 22 11 22 13 24 13 24 1 2 3 1 2 3 10 22 10 22 10 24 10 24 20 25 20 25 21 26 21 26 19 27 19 27 19 28 19 28 17 27 17 27 18 28 18 -135.718 49.6884 22.0127 -161.0085 -179.4509 0.7397 -2.9917 177.199 -0.6144 179.6241 179.3188 -0.4427 3.9769 -176.2033 178.6096 -1.5706 175.9183 -3.5356 1.7245 -177.7294 0.606 -179.4667 -179.7248 0.2025 -0.4819 179.0058 179.8574 -0.655 -179.6923 -58.8814 59.6288 -0.0196 120.7913 -120.6985 -179.7874 0.2848 0.3988 -179.529 -0.6631 179.8492 178.7882 -0.6995 176.9238 -2.2044 0.1214 -179.0067 -177.2219 2.9992 -0.1713 -179.9502 0.1431 -179.4876 179.2737 -0.357 -0.0451 -179.7938 179.7285 -0.0203 179.879 -0.4828 -0.3659 179.2723 -179.9293 -0.1748 0.3156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.1459095999998 AuxInfo=1/0/N:14,20,21,17,18,13,12,10,19,15,11,9,16,1,2,3,7,8,5,6,4/E:(2,3)(4,5)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s5s6;s4;;s7s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s8;s17s19;s18s19;s12;s13;s14;s17;s18;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168893 0.000000 2.174563 2.174612 0.000000 6.312361 6.319003 6.298535 0.000000 10.003003 10.977970 9.823604 6.276011 0.000000 10.697401 11.646099 10.846545 6.275016 2.195335 0.000000 6.073362 5.265325 5.245948 2.814493 8.024305 8.546239 0.000000 9.805082 10.720304 9.796248 5.570781 1.254756 1.254846 7.632643 0.000000 4.987977 4.987842 4.968538 1.363228 6.868803 7.135818 2.438044 6.319232 0.000000 2.392375 2.391801 2.377798 4.152833 8.630373 9.263819 3.701533 8.335832 2.789723 0.000000 4.808002 4.309897 4.290640 2.399657 7.718505 8.224326 1.411644 7.310308 1.394977 2.416070 0.000000 3.679403 2.999333 2.982082 3.667736 8.557227 9.224334 2.423150 8.259349 2.416035 1.394929 1.394912 0.000000 4.130907 4.647770 4.630989 2.377614 6.959896 7.187009 3.711271 6.419081 1.394905 2.415813 2.416079 2.789697 0.000000 2.736115 3.467472 3.453995 3.653463 7.879834 8.312804 4.201578 7.482089 2.416160 1.394773 2.789987 2.416079 1.394912 0.000000 6.930797 7.263964 6.918279 1.383710 4.919612 4.918573 3.825090 4.187071 2.349930 4.942572 3.436430 4.611122 2.947897 4.259613 0.000000 1.366031 1.365934 1.364911 5.644218 9.770096 10.528602 4.922960 9.574033 4.281125 1.491403 3.782032 2.500289 3.781502 2.499650 6.396838 0.000000 6.853068 7.317447 6.562181 2.386519 4.122633 4.721474 3.997262 3.714508 2.844559 4.953312 3.627591 4.623972 3.353638 4.412414 1.383738 6.301386 0.000000 7.924319 8.378671 8.145436 2.387156 4.721547 4.120784 5.052061 3.713881 3.496228 6.084918 4.696391 5.870043 3.846346 5.215028 1.383789 7.527830 2.416117 0.000000 8.711893 9.482262 8.701677 4.150767 2.305956 2.306059 6.287118 1.420014 4.932848 7.090488 5.948917 6.954159 5.123467 6.262702 2.767057 8.397766 2.415833 2.416069 0.000000 7.808834 8.499415 7.554722 3.658381 2.728558 3.570168 5.338291 2.438244 4.188379 6.126412 5.001510 5.916922 4.479631 5.482952 2.396428 7.389117 1.394850 2.789828 1.394677 0.000000 8.764001 9.428509 8.964291 3.658814 3.569405 2.726584 6.167825 2.437137 4.655594 7.072724 5.823350 6.934386 4.859492 6.147339 2.396440 8.459267 2.789721 1.394928 1.394902 2.415912 0.000000 4.043711 2.877067 2.862489 4.553066 9.334381 10.117885 2.651028 9.109992 3.403255 2.153343 2.157752 1.087769 3.877461 3.400420 5.513896 2.703839 5.437673 6.809324 7.824494 6.713679 7.865831 0.000000 4.744846 5.531641 5.520132 2.630219 6.575434 6.563163 4.599549 5.925939 2.165264 3.393811 3.407578 3.876350 1.086814 2.143940 2.851037 4.642415 3.413738 3.388775 4.694472 4.316661 4.296984 4.964085 0.000000 2.389103 3.716576 3.709092 4.518355 8.190708 8.579807 5.287936 7.807859 3.393333 2.165773 3.876307 3.407807 2.142940 1.086460 4.969268 2.724934 5.102521 5.764064 6.688490 6.008934 6.579968 4.307112 2.447163 0.000000 6.316761 6.660403 5.744335 2.653515 4.760790 5.669787 3.423611 4.574626 2.680499 4.368055 3.075585 3.925101 3.295342 4.099668 2.167360 5.640966 1.085812 3.409507 3.389688 2.138245 3.875157 4.627311 3.665110 4.880749 0.000000 8.229146 8.580809 8.612653 2.630748 5.681153 4.778085 5.346551 4.588110 3.790549 6.406753 5.012220 6.201743 4.117671 5.504116 2.153127 7.854454 3.400523 1.085867 3.399744 3.875695 2.153448 7.147867 3.593276 6.026218 4.310785 0.000000 8.004153 8.757934 7.562240 4.517376 2.461640 3.946745 5.786903 2.699447 4.855595 6.446566 5.480165 6.246794 5.110191 5.924954 3.369736 7.586113 2.133148 3.876331 2.175699 1.086988 3.414057 6.949136 5.048503 6.417266 2.423930 4.962165 0.000000 9.613924 10.322610 9.946924 4.517620 3.945651 2.459244 7.114877 2.698313 5.566052 7.996644 6.781589 7.903957 5.697153 6.995781 3.369494 9.378155 3.876224 2.132775 2.176367 3.414315 1.087001 8.855678 5.015698 7.351328 4.961801 2.446577 4.335885 0.000000 6.276865 5.192709 5.174246 3.825533 8.789409 9.436787 1.011255 8.481510 3.349980 4.015048 2.109450 2.626639 4.521406 4.784702 4.803653 5.012697 4.850754 6.045318 7.171438 6.147550 7.127953 2.419818 5.479302 5.858497 4.152246 6.346872 6.483771 8.087241 0.000000 6.907704 6.207896 6.186337 2.492359 7.638491 8.016675 1.011390 7.170164 2.644111 4.515686 2.105716 3.336835 4.030933 4.790580 3.412586 5.826002 3.724427 4.518210 5.830207 5.010449 5.625576 3.658546 4.751669 5.859572 3.354450 4.775724 5.550906 6.524103 1.752152 0.000000 0.6951465 0.1183121 0.1113080 -18.79755 -14.21928 -14.03038 -10.15306 -10.00887 -9.99012 -9.98176 -9.98122 -9.95096 -9.95030 -9.94752 -9.94430 -9.94428 -9.93462 -9.93244 -9.92718 -1.22590 -1.14882 -1.13150 -1.12937 -1.04856 -0.97801 -0.86956 -0.84468 -0.81122 -0.77613 -0.73811 -0.73000 -0.70425 -0.68051 -0.63977 -0.60827 -0.60113 -0.59061 -0.56137 -0.54283 -0.53805 -0.53404 -0.53211 -0.50163 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13097 0.86127 1.02865 0.89935 1.41449 1.23701 1.28565 0.49275 0.38452 0.41565 1.13098 0.86127 1.02826 0.90450 1.20590 1.32776 1.40118 0.35600 0.44003 0.49253 1.13098 0.86127 1.02815 0.90437 1.41406 1.35243 1.16900 0.48794 0.46331 0.33762 1.13211 0.85957 0.92951 0.89172 0.98073 1.19236 1.33169 0.13080 0.37698 0.46277 1.13267 0.85889 0.98528 0.92034 1.33508 1.00400 0.98223 0.43406 0.29304 0.25654 1.13267 0.85889 0.98519 0.92040 1.06221 1.19073 1.06846 0.28362 0.39644 0.30493 1.15901 0.83143 0.80890 0.76163 1.03281 1.05258 1.07054 0.29254 0.34016 0.35229 1.15952 0.83050 0.89769 0.58243 1.01225 0.99087 0.96991 0.17180 0.22114 0.13525 1.17425 0.81395 0.76559 0.27625 0.79939 0.88263 0.92345 0.00943 0.12003 0.05934 1.17423 0.81402 0.75539 0.38516 0.87376 0.88240 0.89997 -0.06461 -0.00096 -0.03401 1.17435 0.81394 0.76574 0.30418 0.93065 0.83007 0.83442 -0.12067 0.03978 0.03916 1.17423 0.81401 0.74254 0.57144 0.90203 0.87679 0.88771 0.17417 0.16247 0.21238 1.17432 0.81401 0.75217 0.52109 0.91639 0.86421 0.86405 0.13820 0.09544 0.17401 1.17430 0.81406 0.74629 0.56297 0.88807 0.88969 0.86944 0.08788 0.20440 0.18573 1.17442 0.81389 0.78192 0.28432 0.81327 0.82514 0.91992 -0.04215 0.09214 -0.02395 1.17470 0.81375 0.82112 0.27350 0.87884 0.76806 0.71078 0.11076 0.10021 0.09988 1.17429 0.81402 0.75166 0.52422 0.92957 0.84743 0.88149 0.12261 0.12770 0.14856 1.17430 0.81406 0.75058 0.54203 0.90012 0.86358 0.88992 0.03081 0.20661 0.18189 1.17426 0.81399 0.76879 0.30553 0.83491 0.86698 0.93070 -0.04872 0.05268 -0.08998 1.17436 0.81401 0.75605 0.55426 0.89226 0.84442 0.89108 0.08893 0.19152 0.15883 1.17436 0.81404 0.75728 0.54682 0.93092 0.81916 0.87734 0.15501 0.13447 0.13514 0.51495 0.22630 0.51530 0.22304 0.51459 0.21574 0.51379 0.20884 0.51281 0.21114 0.50972 0.19695 0.50968 0.19542 0.49554 0.18886 0.49196 0.17925 -1.4915 -4.7294 0.5845 4.9934 -170.2167 -118.3415 -110.3842 -5.0282 -9.3526 -8.3084 -37.2359 14.6393 22.5966 -5.0282 -9.3526 -8.3084 -147.2829 -19.2366 -2.6403 -20.4454 -118.8708 -5.8982 -8.6474 -15.9567 11.1151 16.4411 -11102.1841 -1172.1934 -627.5385 -349.6958 -110.5476 -19.0598 -63.1477 -26.2517 -12.5805 -1832.2175 -1579.3296 -265.8392 -75.0643 -67.6892 -3.8887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.1459095999998 AuxInfo=1/0/N:14,20,21,17,18,13,12,10,19,15,11,9,16,1,2,3,7,8,5,6,4/E:(2,3)(4,5)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s5s6;s4;;s7s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s8;s17s19;s18s19;s12;s13;s14;s17;s18;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269292 0.000000 2.269422 2.260316 0.000000 6.439821 6.367217 6.386851 0.000000 10.639220 11.627454 10.758900 6.398199 0.000000 11.600059 12.301712 11.784044 6.361716 2.283120 0.000000 6.152109 5.286533 5.290472 2.716809 8.528362 8.661696 0.000000 10.543505 11.341308 10.687344 5.670265 1.292828 1.292876 7.927242 0.000000 5.035091 5.010863 4.999883 1.426386 7.126453 7.435421 2.434800 6.592550 0.000000 2.432571 2.435560 2.434487 4.212221 9.196901 9.906210 3.740894 8.919048 2.789604 0.000000 4.889294 4.328658 4.327967 2.404672 8.227112 8.563529 1.384657 7.721023 1.429522 2.456724 0.000000 3.724232 2.991019 2.995355 3.701277 9.197161 9.740490 2.463152 8.815842 2.433496 1.412278 1.419683 0.000000 4.189185 4.706817 4.703448 2.485452 7.151291 7.668953 3.731012 6.751814 1.403669 2.430428 2.480484 2.830396 0.000000 2.777836 3.537182 3.535639 3.762331 8.254209 8.967375 4.252445 7.985249 2.436111 1.413302 2.868459 2.465616 1.411357 0.000000 7.194912 7.461328 7.221679 1.408447 5.004208 5.004733 3.897784 4.265649 2.471992 5.147185 3.601509 4.818548 3.088114 4.455334 0.000000 1.410681 1.424427 1.425182 5.711891 10.456691 11.303369 4.959837 10.272770 4.290192 1.500883 3.812154 2.496750 3.814337 2.530839 6.627770 0.000000 6.998257 7.608527 6.985287 2.488884 4.179837 4.808506 4.550742 3.780144 2.968326 5.183066 4.066520 5.055529 3.215359 4.409491 1.417777 6.561800 0.000000 8.484844 8.677646 8.590269 2.385431 4.804000 4.177455 4.823929 3.776340 3.696588 6.441098 4.762093 6.058697 4.309442 5.714216 1.416390 7.933679 2.469957 0.000000 9.299770 9.962292 9.413453 4.193320 2.376602 2.376177 6.497521 1.477360 5.138916 7.553893 6.272306 7.397814 5.383958 6.666555 2.788290 8.948965 2.432994 2.427982 0.000000 8.155898 8.938041 8.198240 3.749498 2.774190 3.650893 5.859476 2.492458 4.364850 6.503732 5.462512 6.438897 4.490019 5.644989 2.434902 7.830553 1.406099 2.837653 1.413124 0.000000 9.461850 9.863449 9.602286 3.683173 3.652362 2.774010 6.074613 2.493516 4.890050 7.544513 5.998690 7.253167 5.328960 6.713767 2.437544 9.010895 2.845554 1.404080 1.414431 2.469861 0.000000 4.079651 2.837452 2.849690 4.580208 10.097965 10.644330 2.719699 9.726161 3.432825 2.178561 2.179200 1.095271 3.925595 3.453363 5.735675 2.691798 5.985526 6.938103 8.313409 7.355263 8.149121 0.000000 4.836318 5.620353 5.625135 2.734134 6.526079 7.008623 4.600422 6.121242 2.167014 3.428437 3.464452 3.924340 1.094229 2.178961 2.912363 4.705547 2.961520 3.966909 4.828690 4.032984 4.820529 5.019534 0.000000 2.415525 3.792136 3.797213 4.659333 8.535170 9.361794 5.344400 8.358704 3.429736 2.182428 3.960422 3.453784 2.180588 1.092032 5.184079 2.755002 4.998245 6.392777 7.132173 6.091680 7.279572 4.352316 2.519934 0.000000 6.141708 6.855995 6.031073 2.759959 4.840926 5.779357 4.320296 4.663123 2.696691 4.426045 3.644954 4.403699 2.776542 3.729686 2.186585 5.716754 1.093156 3.459457 3.428406 2.173185 3.938604 5.317176 2.748233 4.309402 0.000000 8.822355 8.787163 8.946258 2.567748 5.785708 4.857147 4.795052 4.672812 3.952663 6.709805 4.886657 6.224390 4.687567 6.072441 2.169065 8.204502 3.449250 1.093367 3.432095 3.930594 2.182984 7.046119 4.427727 6.798420 4.347291 0.000000 8.324783 9.304925 8.340262 4.662960 2.427991 3.972719 6.570539 2.689227 5.068118 6.882331 6.100461 6.928747 5.036796 6.021572 3.438005 8.096479 2.184309 3.930271 2.169168 1.093063 3.449321 7.820625 4.584571 6.355120 2.526225 5.023396 0.000000 10.469243 10.819729 10.648640 4.568873 3.974992 2.429189 6.907032 2.691428 5.848166 8.543395 6.928402 8.219782 6.307391 7.706268 3.440840 10.019585 3.937930 2.185301 2.170809 3.449342 1.092798 9.097622 5.761865 8.257577 5.031012 2.546616 4.333614 0.000000 6.401459 5.245726 5.260297 3.730319 9.413895 9.572316 1.015305 8.840428 3.363491 4.098851 2.097649 2.699098 4.569239 4.874086 4.892206 5.094708 5.487667 5.786300 7.433260 6.775206 7.019604 2.528868 5.507885 5.952700 5.186435 5.712173 7.436819 7.827196 0.000000 6.969686 6.216535 6.233489 2.330217 8.019287 7.949828 1.016626 7.316010 2.619375 4.537441 2.081860 3.370876 4.018316 4.813885 3.398727 5.851754 4.240494 4.107151 5.904644 5.452440 5.350298 3.728770 4.708790 5.889482 4.250503 3.995917 6.260094 6.106404 1.754221 0.000000 0.7971676 0.1057762 0.0986729 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= 216 216 216 216 216 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 55083 LenC2= 8441 LenP2D= 27518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.59D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1133.65497488942 -1133.73400698744 -0.079032098020 -1127.34622959475 6.387777392693 -1133.79012298092 -6.443893386165 -1133.14220163846 0.647921342454 -1134.06745346427 -0.925251825813 -1134.08139780698 -0.013944342702 -1134.08847740649 -0.007079599516 -1134.08914123158 -0.000663825092 -1134.09007671194 -0.000935480355 -1134.09009906838 -0.000022356441 -1134.09011081051 -0.000011742125 -1134.08997279976 0.000138010745 -1134.08996055252 0.000012247237 -1134.08997749390 -0.000016941377 -1134.08997801975 -0.000000525853 -1134.08997801593 0.000000003820 -1134.08997804613 -0.000000030192 -1134.08997822677 -0.000000180641 -1134.08997822768 -0.000000000912 -1134.08997822782 -0.000000000146 -1134.08997822785 -0.000000000025 -1134.08997823 22 1.130593590869e+03 -5.866846448435e+03 1.999728068642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.86815478e-01 -1.86070893e+00 2.29953348e-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 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.002738462 0.029958394 -0.029376522 -0.033990280 -0.031880771 -0.005527940 -0.002480053 0.016903713 0.045138163 0.017996111 -0.040122638 -0.005454886 -0.003291430 0.031067014 0.042040791 0.035053370 -0.011662190 -0.037075631 0.001618058 0.014050272 -0.011692040 0.001463479 0.001042352 0.000090125 -0.017419695 0.026911542 -0.011404106 -0.001643749 0.001667902 -0.001846097 0.000450180 -0.037870577 0.032571611 -0.014708715 0.005569216 0.001991585 -0.002406788 0.004333508 -0.003829138 0.002172411 0.010983546 -0.012432185 -0.009611644 -0.002806252 -0.000888114 0.023583213 -0.010176525 -0.006338348 0.006173129 0.015557400 0.017512463 0.011620586 -0.007027976 -0.011943114 -0.017892448 -0.010973465 -0.003716663 -0.009912619 0.006176393 0.014903245 0.005718208 -0.010235851 -0.014159037 -0.002529503 -0.002360863 0.004104420 0.005473555 -0.000638449 -0.002297484 -0.002751701 0.003595237 -0.001914347 -0.006208305 -0.000762201 0.000987927 -0.002673242 -0.003459510 -0.003173777 0.005808336 0.003735228 0.001699985 0.006049927 0.003540874 0.000190581 -0.001399242 -0.001721032 0.002249670 0.003000389 -0.003394291 -0.000411137 0.045138163 0.015446036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1134.11874607728 -1134.11884111431 -0.000095037034 -1134.11883400151 0.000007112799 -1134.11884274934 -0.000008747832 -1134.11879886459 0.000043884749 -1134.11879303244 0.000005832157 -1134.11879944478 -0.000006412340 -1134.11879936156 0.000000083213 -1134.11879956826 -0.000000206699 -1134.11879957988 -0.000000011615 -1134.11879957996 -0.000000000082 -1134.11879957998 -0.000000000020 -1134.11879958003 -0.000000000053 -1134.11879958 13 1.129082424678e+03 -5.783989208793e+03 1.959378613313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.311318 -24.303185 -24.303040 -18.846686 -18.803059 -18.803011 -14.214735 -14.038010 -10.156385 -10.015864 -9.998570 -9.990890 -9.984305 -9.957076 -9.954440 -9.953658 -9.950215 -9.948521 -9.943057 -9.941419 -9.936935 -1.190382 -1.117145 -1.112134 -1.108488 -1.026416 -0.956704 -0.876521 -0.831340 -0.809455 -0.760355 -0.734507 -0.724718 -0.704014 -0.671890 -0.635565 -0.604115 -0.601199 -0.583535 -0.555143 -0.535386 -0.529810 -0.525735 -0.516647 -0.501710 -0.497062 -0.474599 -0.472502 -0.465285 -0.442315 -0.437920 -0.436629 -0.424689 -0.422111 -0.415849 -0.400684 -0.393201 -0.391792 -0.390741 -0.386132 -0.368362 -0.363640 -0.360630 -0.355583 -0.345615 -0.343416 -0.335028 -0.330522 -0.309566 -0.276262 -0.268710 -0.266396 -0.260485 -0.241882 -0.240404 -0.206373 -0.142059 -0.086731 -0.079283 -0.055136 -0.053497 0.015073 0.027897 0.037729 0.039747 0.048373 0.055814 0.066137 0.080867 0.092119 0.099520 0.102180 0.116435 0.125063 0.130818 0.133336 0.136543 0.146044 0.153512 0.165539 0.175929 0.181287 0.193689 0.198674 0.200930 0.227163 0.232472 0.236413 0.245919 0.253084 0.257715 0.280869 0.281834 0.294742 0.296907 0.297475 0.304405 0.313690 0.315591 0.320361 0.328195 0.332969 0.342031 0.347063 0.349950 0.356273 0.362630 0.369637 0.371808 0.378311 0.379379 0.388172 0.396423 0.403947 0.412485 0.413854 0.420968 0.425801 0.442512 0.445104 0.461032 0.479682 0.501708 0.510108 0.515119 0.530491 0.537200 0.550888 0.570949 0.583923 0.592912 0.602907 0.605007 0.624142 0.629738 0.652956 0.661474 0.671250 0.681669 0.693393 0.707296 0.725803 0.754931 0.766332 0.769430 0.777376 0.815649 0.819750 0.836711 0.859348 0.872192 0.877933 0.883605 0.886644 0.906130 0.927737 0.933550 0.936645 0.952385 0.977605 0.988604 0.995101 1.015794 1.022789 1.030170 1.047642 1.077909 1.082146 1.119983 1.147744 1.148451 1.182007 1.197208 1.223203 1.232691 1.286622 1.329861 1.370159 1.406816 1.430525 1.453272 1.537450 1.740295 1.759275 1.781811 1.861551 2.190165 22.203333 22.243571 22.396105 22.484407 22.512304 22.533291 22.565058 22.580234 22.616017 22.659491 22.690914 22.729049 22.747651 31.340882 31.466826 41.444361 41.538117 41.551736 52.893520 52.933952 53.060094 37.166575 37.167035 37.167103 29.115446 29.116723 29.117052 22.046856 22.046711 15.964881 15.957153 15.955732 15.955783 15.954642 15.953646 15.954412 15.954614 15.954244 15.954229 15.954158 15.953815 15.954779 3.299417 3.867691 2.492900 3.885129 2.546620 2.816022 1.859645 1.615873 1.637014 1.878363 1.858403 1.671837 1.718093 2.077356 2.344499 1.542572 1.753963 2.025866 1.720777 1.416924 1.767600 2.198926 2.708368 1.881462 2.379022 1.683815 1.693321 1.666428 1.798805 1.462656 1.947894 1.381638 1.259742 1.625198 1.539940 2.879151 1.919822 2.633552 1.954165 2.105408 2.655244 2.827243 1.953955 3.503455 2.467925 1.877742 1.655251 1.349524 1.605452 1.883143 1.626472 2.372779 2.474472 1.804427 1.602661 2.474975 1.635445 1.539655 1.624557 1.962535 2.095727 3.191057 2.762129 3.340664 2.229205 2.241737 1.969548 1.927686 1.661884 1.946049 2.288747 1.342808 1.412048 1.508346 1.967868 1.546810 1.817141 2.372159 1.685232 1.619677 1.558538 1.397785 2.021120 1.751558 2.136633 1.656035 2.024656 1.610869 1.583391 1.245386 1.355331 1.598174 1.492891 1.515272 1.965917 1.634646 1.569268 1.579217 1.516261 1.776079 1.635347 2.109158 1.706740 1.676608 1.912695 1.775954 1.878432 2.357246 1.963104 2.317638 2.297588 1.957781 1.960981 1.880444 1.774587 2.212315 1.651110 2.064644 1.812868 2.048733 2.218959 2.150011 1.954037 2.012722 2.617916 2.195647 2.221677 3.028843 2.674659 3.201984 2.355444 2.261141 2.388776 2.077554 2.626440 2.488926 2.609670 2.390015 2.366356 2.413283 2.346363 2.806997 3.210522 2.705318 2.671132 2.386784 2.919282 2.724505 2.629054 3.163873 2.809398 2.873515 2.861434 2.793554 2.850531 3.022384 3.002136 3.442374 3.116792 2.993278 2.990126 3.064823 2.912796 3.103733 3.059479 3.071370 3.391352 3.203554 2.748245 2.979302 3.024208 2.685961 2.799922 3.006841 2.836260 2.877454 3.960683 3.054524 3.023464 3.469364 4.813301 5.362695 6.236544 5.569959 6.356787 6.460184 57.406630 57.408113 57.396232 57.408478 57.407647 57.406908 57.407481 57.394415 57.394237 57.397612 57.398947 57.383360 57.383707 80.066605 80.071091 105.851983 105.839578 105.838624 135.443350 135.437060 135.431911 1.129082424678D+03 PT2214.900S 2017-07-20T12:24:10.000+02:00 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 F F F O O O N N C C C C C C C C C C C C C H H H H H H H H H -0.150302 -0.148417 -0.149121 -0.288227 -0.202130 -0.203538 -0.701899 0.028645 0.175706 0.314648 0.388367 -0.517764 -0.313897 -0.422829 0.361091 0.248411 -0.321561 -0.353890 0.390862 -0.365723 -0.344555 0.258744 0.261661 0.269671 0.277372 0.276053 0.293327 0.294905 0.315599 0.328788 0.00000 -18.80301 -14.21474 -14.03801 -10.15638 -10.01586 -9.99857 -9.99089 -9.98431 -9.95708 -9.95444 -9.95366 -9.95021 -9.94852 -9.94306 -9.94142 -9.93693 -1.19038 -1.11715 -1.11213 -1.10849 -1.02642 -0.95670 -0.87652 -0.83134 -0.80945 -0.76035 -0.73451 -0.72472 -0.70401 -0.67189 -0.63556 -0.60411 -0.60120 -0.58353 -0.55514 -0.53539 -0.52981 -0.52573 -0.51665 -0.50171 -0.49706 -0.47460 -0.47250 -0.46528 -0.44231 -0.43792 -0.43663 -0.42469 -0.42211 -0.41585 -0.40068 -0.39320 -0.39179 -0.39074 -0.38613 -0.36836 -0.36364 -0.36063 -0.35558 -0.34562 -0.34342 -0.33503 -0.33052 -0.30957 -0.27626 -0.26871 -0.26640 -0.26048 -0.24188 -0.24040 -0.20637 -0.14206 -0.08673 -0.07928 -0.05514 -0.05350 0.01507 0.02790 0.03773 0.03975 0.04837 0.05581 0.06614 0.08087 0.09212 0.09952 0.10218 0.11644 0.12506 0.13082 0.13334 0.13654 0.14604 0.15351 0.16554 0.17593 0.18129 0.19369 0.19867 0.20093 0.22716 0.23247 0.23641 0.24592 0.25308 0.25771 0.28087 0.28183 0.29474 0.29691 0.29747 0.30441 0.31369 0.31559 0.32036 0.32820 0.33297 0.34203 0.34706 0.34995 0.35627 0.36263 0.36964 0.37181 0.37831 0.37938 0.38817 0.39642 0.40395 0.41248 0.41385 0.42097 0.42580 0.44251 0.44510 0.46103 0.47968 0.50171 0.51011 0.51512 0.53049 0.53720 0.55089 0.57095 0.58392 0.59291 0.60291 0.60501 0.62414 0.62974 0.65296 0.66147 0.67125 0.68167 0.69339 0.70730 0.72580 0.75493 0.76633 0.76943 0.77738 0.81565 0.81975 0.83671 0.85935 0.87219 0.87793 0.88360 0.88664 0.90613 0.92774 0.93355 0.93664 0.95238 0.97760 0.98860 0.99510 1.01579 1.02279 1.03017 1.04764 1.07791 1.08215 1.11998 1.14774 1.14845 1.18201 1.19721 1.22320 1.23269 1.28662 1.32986 1.37016 1.40682 1.43053 1.45327 1.53745 1.74030 1.75927 1.78181 1.86155 2.19016 22.20333 22.24357 22.39611 22.48441 22.51230 22.53329 22.56506 22.58023 22.61602 22.65949 22.69091 22.72905 22.74765 31.34088 31.46683 41.44436 41.53812 41.55174 52.89352 52.93395 53.06009 1 2 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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 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13102 0.86124 1.03078 0.90954 1.41131 1.17151 1.32939 0.49426 0.36619 0.45785 1.13104 0.86124 1.03043 0.91502 1.24628 1.28780 1.37216 0.40098 0.43961 0.48359 1.13104 0.86124 1.03039 0.91512 1.39870 1.39185 1.11554 0.48600 0.49846 0.34090 1.13225 0.85944 0.93609 0.91384 0.96672 1.18847 1.29799 0.17022 0.38381 0.47124 1.13276 0.85883 0.99108 0.93041 1.36679 0.91263 1.00640 0.45283 0.23067 0.32865 1.13276 0.85883 0.99102 0.93061 1.06893 1.16782 1.04900 0.29213 0.36913 0.35206 1.15901 0.83142 0.81112 0.75475 1.01857 1.01191 1.13130 0.25966 0.27316 0.42703 1.15966 0.83047 0.89430 0.64572 0.99393 0.95736 0.95814 0.15829 0.13412 0.24555 1.17436 0.81399 0.76584 0.32068 0.75712 0.89857 0.89689 -0.02541 0.09940 0.09746 1.17428 0.81407 0.75544 0.39802 0.86514 0.89614 0.87119 -0.11685 -0.07232 0.07233 1.17437 0.81398 0.76474 0.33037 0.92870 0.83176 0.81797 -0.11686 0.02848 0.10187 1.17428 0.81406 0.74249 0.57305 0.90312 0.88558 0.85335 0.16007 0.14798 0.22514 1.17433 0.81408 0.75047 0.52539 0.92619 0.87796 0.82908 0.11672 0.09375 0.20135 1.17433 0.81410 0.74593 0.57587 0.88757 0.90667 0.83228 0.07345 0.19921 0.20396 1.17450 0.81400 0.78054 0.32164 0.79025 0.88517 0.84131 -0.07802 0.02147 0.09465 1.17490 0.81367 0.81459 0.36710 0.87702 0.71522 0.68794 0.10905 0.10037 0.09146 1.17432 0.81411 0.74978 0.53332 0.94325 0.87617 0.81702 0.10950 0.09615 0.19903 1.17434 0.81410 0.74942 0.56379 0.90075 0.90849 0.82159 0.01552 0.19456 0.21413 1.17437 0.81404 0.76642 0.36144 0.80287 0.89749 0.88103 -0.09079 -0.09021 0.10129 1.17439 0.81403 0.75597 0.56936 0.90348 0.90885 0.79746 0.06507 0.16927 0.18829 1.17439 0.81407 0.75741 0.55492 0.95392 0.86818 0.78891 0.13808 0.10326 0.17868 0.51090 0.23041 0.51143 0.21742 0.51065 0.21952 0.51002 0.20746 0.50960 0.22066 0.50556 0.20394 0.50587 0.20209 0.49294 0.18723 0.48717 0.17218 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 F F F O O O N N C C C C C C C C C C C C C H H H H H H H H H -0.163093 -0.168163 -0.169242 -0.320059 -0.211044 -0.212285 -0.677916 0.022457 0.201108 0.342565 0.324633 -0.479107 -0.309318 -0.413365 0.354470 0.248677 -0.312645 -0.356690 0.382056 -0.346179 -0.331806 0.258696 0.271150 0.269830 0.282523 0.269747 0.290497 0.292040 0.319822 0.340643 0.00000 -6.58060968e-01 -1.79442199e+00 1.16417395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6726 -4.5610 0.2959 4.8670 -180.9011 -109.6081 -117.1043 -2.7455 -6.3473 -7.4897 -45.0299 26.2631 18.7668 -2.7455 -6.3473 -7.4897 -169.8635 -33.4149 -8.6466 -23.7261 -112.5912 -12.3221 -0.7990 -3.0918 9.8575 20.2247 -13189.1442 -1104.4408 -451.2085 -275.9324 -44.4607 -13.2027 -67.0474 61.6930 -9.7238 -1984.2642 -1774.0695 -236.8351 -91.5117 -61.6912 9.3241 0 -1134.1187996 4.422E-9 5.798E-5 -33.4786318,19.5259524,13.9526794,-2.0412143,-4.7190651,-5.5683989 C01 [X(C13H9F3N2O3)] -0.658061 -1.794422 0.1164174 @ -0.000032695 0.000034630 -0.000010970 -0.000044128 -0.000021632 0.000012203 -0.000041209 0.000001452 0.000043872 -0.000086792 0.000156317 0.000033793 0.000022014 0.000148260 0.000074981 0.000157001 -0.000075956 -0.000063577 0.000005102 0.000004744 -0.000048183 -0.000179426 -0.000073091 -0.000019803 0.000228933 -0.000097281 -0.000052607 0.000059691 -0.000051138 -0.000010808 -0.000032576 -0.000030938 0.000074245 -0.000060538 0.000047164 -0.000016789 -0.000069471 -0.000010572 -0.000000021 0.000012224 0.000032861 0.000008233 -0.000148214 -0.000099395 -0.000016233 0.000075783 -0.000012142 -0.000036491 0.000063430 0.000020205 0.000027999 0.000101542 0.000037536 -0.000014180 0.000004249 0.000037116 0.000014835 -0.000010521 0.000006167 -0.000005371 -0.000058290 -0.000043107 -0.000008138 0.000014788 -0.000014602 0.000003377 0.000029407 0.000010795 0.000010568 0.000001323 -0.000014232 0.000002101 -0.000018321 0.000012725 -0.000020356 -0.000005986 -0.000001842 -0.000005788 -0.000004045 -0.000004100 0.000007822 0.000014695 0.000014107 0.000000835 0.000008584 -0.000007956 0.000008998 -0.000006552 -0.000006096 0.000005451 289.1459095999998 AuxInfo=1/0/N:14,20,21,17,18,13,12,10,19,15,11,9,16,1,2,3,7,8,5,6,4/E:(2,3)(4,5)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s5s6;s4;;s7s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s8;s17s19;s18s19;s12;s13;s14;s17;s18;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000146912 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H9F3N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.1459095999998 0 1 AuxInfo=1/0/N:14,20,21,17,18,13,12,10,19,15,11,9,16,1,2,3,7,8,5,6,4/E:(2,3)(4,5)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s5s6;s4;;s7s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s8;s17s19;s18s19;s12;s13;s14;s17;s18;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23265.inp" -scrdir="/scratch/" chk=000146912-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 000146912 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000223 0.000058 0.024458 0.005226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.297214e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1561.4093915364 228 540 228 76 76 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 30 30 30 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 0 289.1459095999998 AuxInfo=1/0/N:14,20,21,17,18,13,12,10,19,15,11,9,16,1,2,3,7,8,5,6,4/E:(2,3)(4,5)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s5s6;s4;;s7s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s8;s17s19;s18s19;s12;s13;s14;s17;s18;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269292 0.000000 2.269423 2.260316 0.000000 6.439821 6.367217 6.386851 0.000000 10.639220 11.627454 10.758900 6.398199 0.000000 11.600059 12.301712 11.784045 6.361716 2.283121 0.000000 6.152109 5.286532 5.290472 2.716809 8.528362 8.661696 0.000000 10.543505 11.341308 10.687345 5.670265 1.292827 1.292876 7.927242 0.000000 5.035091 5.010863 4.999883 1.426386 7.126452 7.435421 2.434800 6.592550 0.000000 2.432570 2.435559 2.434487 4.212221 9.196901 9.906210 3.740894 8.919049 2.789604 0.000000 4.889294 4.328657 4.327967 2.404672 8.227112 8.563529 1.384658 7.721023 1.429522 2.456724 0.000000 3.724232 2.991019 2.995355 3.701277 9.197161 9.740490 2.463152 8.815842 2.433496 1.412277 1.419683 0.000000 4.189185 4.706816 4.703448 2.485452 7.151292 7.668954 3.731011 6.751815 1.403668 2.430428 2.480483 2.830396 0.000000 2.777836 3.537182 3.535640 3.762330 8.254209 8.967374 4.252445 7.985249 2.436110 1.413303 2.868458 2.465616 1.411357 0.000000 7.194912 7.461327 7.221679 1.408447 5.004208 5.004733 3.897783 4.265650 2.471992 5.147184 3.601508 4.818547 3.088114 4.455333 0.000000 1.410680 1.424427 1.425183 5.711891 10.456691 11.303369 4.959837 10.272770 4.290192 1.500883 3.812154 2.496749 3.814337 2.530839 6.627770 0.000000 6.998258 7.608527 6.985288 2.488884 4.179837 4.808506 4.550742 3.780144 2.968326 5.183067 4.066520 5.055529 3.215360 4.409491 1.417777 6.561800 0.000000 8.484844 8.677646 8.590269 2.385431 4.804000 4.177455 4.823929 3.776340 3.696588 6.441098 4.762093 6.058697 4.309442 5.714216 1.416390 7.933679 2.469957 0.000000 9.299770 9.962292 9.413453 4.193320 2.376602 2.376177 6.497521 1.477360 5.138916 7.553893 6.272306 7.397814 5.383959 6.666555 2.788290 8.948965 2.432994 2.427982 0.000000 8.155899 8.938041 8.198240 3.749498 2.774190 3.650892 5.859476 2.492458 4.364850 6.503732 5.462512 6.438897 4.490020 5.644989 2.434902 7.830553 1.406099 2.837652 1.413123 0.000000 9.461850 9.863448 9.602286 3.683173 3.652362 2.774010 6.074613 2.493517 4.890050 7.544513 5.998690 7.253167 5.328960 6.713767 2.437545 9.010895 2.845554 1.404079 1.414432 2.469861 0.000000 4.079650 2.837451 2.849689 4.580209 10.097965 10.644330 2.719699 9.726161 3.432825 2.178561 2.179200 1.095271 3.925595 3.453363 5.735675 2.691798 5.985526 6.938103 8.313409 7.355263 8.149121 0.000000 4.836318 5.620353 5.625135 2.734134 6.526079 7.008623 4.600422 6.121242 2.167014 3.428437 3.464452 3.924340 1.094229 2.178961 2.912363 4.705546 2.961520 3.966909 4.828691 4.032985 4.820529 5.019534 0.000000 2.415526 3.792136 3.797213 4.659333 8.535169 9.361794 5.344400 8.358703 3.429735 2.182428 3.960421 3.453784 2.180588 1.092032 5.184078 2.755001 4.998245 6.392777 7.132173 6.091680 7.279572 4.352315 2.519933 0.000000 6.141707 6.855994 6.031073 2.759959 4.840927 5.779357 4.320296 4.663124 2.696690 4.426045 3.644954 4.403699 2.776543 3.729685 2.186585 5.716753 1.093157 3.459458 3.428407 2.173186 3.938605 5.317176 2.748233 4.309401 0.000000 8.822355 8.787162 8.946258 2.567747 5.785708 4.857147 4.795052 4.672813 3.952663 6.709805 4.886656 6.224389 4.687567 6.072440 2.169066 8.204502 3.449250 1.093367 3.432096 3.930594 2.182984 7.046119 4.427727 6.798420 4.347291 0.000000 8.324784 9.304926 8.340262 4.662960 2.427991 3.972719 6.570539 2.689226 5.068118 6.882331 6.100461 6.928747 5.036797 6.021572 3.438005 8.096480 2.184309 3.930271 2.169167 1.093063 3.449321 7.820625 4.584572 6.355120 2.526226 5.023397 0.000000 10.469243 10.819728 10.648640 4.568873 3.974993 2.429189 6.907031 2.691429 5.848166 8.543395 6.928401 8.219782 6.307391 7.706267 3.440840 10.019585 3.937930 2.185300 2.170809 3.449342 1.092797 9.097621 5.761865 8.257576 5.031013 2.546616 4.333614 0.000000 6.401459 5.245726 5.260297 3.730319 9.413895 9.572316 1.015305 8.840428 3.363491 4.098850 2.097650 2.699098 4.569239 4.874086 4.892205 5.094709 5.487667 5.786300 7.433260 6.775206 7.019604 2.528869 5.507885 5.952700 5.186434 5.712173 7.436819 7.827196 0.000000 6.969686 6.216534 6.233489 2.330216 8.019286 7.949827 1.016626 7.316010 2.619375 4.537441 2.081860 3.370876 4.018316 4.813884 3.398727 5.851754 4.240494 4.107151 5.904644 5.452440 5.350297 3.728770 4.708790 5.889482 4.250503 3.995917 6.260093 6.106403 1.754221 0.000000 C13H9F3N2O3 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 0 289.1459095999998 AuxInfo=1/0/N:14,20,21,17,18,13,12,10,19,15,11,9,16,1,2,3,7,8,5,6,4/E:(2,3)(4,5)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;;s5s6;s4;;s7s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s8;s17s19;s18s19;s12;s13;s14;s17;s18;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7971677 0.1057762 0.0986729 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= 10440 NPrTT= 55083 LenC2= 8441 LenP2D= 27518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.59D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1133.66561772899 -1133.75095388443 -0.085336155446 -1127.41791778765 6.333036096787 -1133.78357865611 -6.365660868465 -1133.63188456155 0.151694094556 -1134.09788329729 -0.465998735733 -1134.10454079664 -0.006657499357 -1134.11595310924 -0.011412312595 -1134.11687509083 -0.000921981592 -1134.11813397655 -0.001258885717 -1134.11839633556 -0.000262359012 -1134.11865202146 -0.000255685903 -1134.11880477516 -0.000152753700 -1134.11882789310 -0.000023117942 -1134.11880238254 0.000025510568 -1134.11880239211 -0.000000009571 -1134.11880276836 -0.000000376255 -1134.11880277744 -0.000000009074 -1134.11880293119 -0.000000153758 -1134.11880295102 -0.000000019831 -1134.11880295131 -0.000000000287 -1134.11880295141 -0.000000000104 -1134.11880295144 -0.000000000021 -1134.11880295 23 1.129082389538e+03 -5.783989173498e+03 1.959378589473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788232. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.24D-14 1.08D-09 XBig12= 9.26D+02 1.53D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.24D-14 1.08D-09 XBig12= 3.03D+02 4.75D+00. 90 vectors produced by pass 2 Test12= 1.24D-14 1.08D-09 XBig12= 1.02D+00 9.13D-02. 90 vectors produced by pass 3 Test12= 1.24D-14 1.08D-09 XBig12= 1.22D-03 4.68D-03. 84 vectors produced by pass 4 Test12= 1.24D-14 1.08D-09 XBig12= 3.21D-07 6.23D-05. 23 vectors produced by pass 5 Test12= 1.24D-14 1.08D-09 XBig12= 3.14D-11 5.97D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.08D-09 XBig12= 7.53D-15 7.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.19D-15 Solved reduced A of dimension 470 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.049 10.517 162.884 10.098 -1.208 104.354 542.923 13.870 392.167 37.797 -25.911 213.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2102.200S 2017-07-20T12:33:11.000+02:00 -24.31132 -24.30319 -24.30304 -18.84668 -18.80306 -18.80301 -14.21474 -14.03801 -10.15638 -10.01587 -9.99857 -9.99089 -9.98431 -9.95708 -9.95444 -9.95366 -9.95022 -9.94852 -9.94306 -9.94142 -9.93694 -1.19038 -1.11715 -1.11213 -1.10849 -1.02642 -0.95670 -0.87652 -0.83134 -0.80945 -0.76035 -0.73451 -0.72472 -0.70401 -0.67189 -0.63557 -0.60412 -0.60120 -0.58354 -0.55514 -0.53539 -0.52981 -0.52573 -0.51665 -0.50171 -0.49706 -0.47460 -0.47250 -0.46528 -0.44231 -0.43792 -0.43663 -0.42469 -0.42211 -0.41585 -0.40068 -0.39320 -0.39179 -0.39074 -0.38613 -0.36836 -0.36364 -0.36063 -0.35558 -0.34562 -0.34342 -0.33503 -0.33052 -0.30957 -0.27626 -0.26871 -0.26640 -0.26049 -0.24188 -0.24040 -0.20637 -0.14206 -0.08673 -0.07928 -0.05514 -0.05350 0.01507 0.02790 0.03773 0.03975 0.04837 0.05581 0.06614 0.08087 0.09212 0.09952 0.10218 0.11643 0.12506 0.13082 0.13333 0.13654 0.14604 0.15351 0.16554 0.17593 0.18129 0.19369 0.19867 0.20093 0.22717 0.23248 0.23641 0.24592 0.25308 0.25772 0.28087 0.28184 0.29474 0.29691 0.29748 0.30440 0.31369 0.31559 0.32036 0.32819 0.33297 0.34203 0.34705 0.34994 0.35627 0.36262 0.36963 0.37181 0.37831 0.37938 0.38817 0.39642 0.40395 0.41248 0.41385 0.42097 0.42579 0.44251 0.44511 0.46103 0.47968 0.50171 0.51011 0.51512 0.53049 0.53720 0.55088 0.57094 0.58392 0.59291 0.60291 0.60501 0.62414 0.62975 0.65295 0.66147 0.67125 0.68167 0.69339 0.70729 0.72580 0.75493 0.76633 0.76943 0.77737 0.81565 0.81975 0.83672 0.85935 0.87219 0.87793 0.88361 0.88664 0.90613 0.92773 0.93355 0.93665 0.95238 0.97760 0.98860 0.99510 1.01580 1.02279 1.03017 1.04765 1.07792 1.08215 1.11998 1.14775 1.14846 1.18202 1.19721 1.22321 1.23270 1.28662 1.32986 1.37016 1.40682 1.43053 1.45327 1.53745 1.74030 1.75927 1.78181 1.86155 2.19016 22.20333 22.24357 22.39611 22.48441 22.51230 22.53329 22.56506 22.58023 22.61602 22.65949 22.69091 22.72905 22.74765 31.34088 31.46683 41.44436 41.53812 41.55174 52.89352 52.93395 53.06009 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 F F F O O O N N C C C C C C C C C C C C C H H H H H H H H H -0.163092 -0.168160 -0.169244 -0.320065 -0.211042 -0.212285 -0.677942 0.022456 0.201139 0.342537 0.324650 -0.479100 -0.309306 -0.413355 0.354444 0.248677 -0.312673 -0.356689 0.382072 -0.346184 -0.331825 0.258694 0.271149 0.269825 0.282542 0.269753 0.290504 0.292050 0.319824 0.340644 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 F F F O O O N N C C C C C C C C C C C C C -0.163092 -0.168160 -0.169244 -0.320065 -0.211042 -0.212285 -0.017473 0.022456 0.201139 0.342537 0.324650 -0.220405 -0.038157 -0.143530 0.354444 0.248677 -0.030131 -0.086936 0.382072 -0.055680 -0.039775 0.00000 6.50070847e-01 1.79899817e+00 8.63988575e-02 3.01049496e+02 1.05165177e+01 1.62883548e+02 1.00980436e+01 -1.20813222e+00 1.04354449e+02 -17.8991 -2.0850 0.0004 0.0006 0.0011 4.0981 8.0685 20.3349 31.7424 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.8632 20.3161 31.6537 38.7161 74.4250 99.0003 104.9813 156.5972 170.8590 180.2272 231.9906 262.1390 269.3506 306.6991 328.1758 354.5889 357.1702 404.2767 415.8720 419.0710 435.9385 468.5004 481.3790 489.1535 495.2066 505.5566 538.7114 540.7431 598.2052 617.0204 628.0524 646.8855 663.0007 678.6125 715.1327 725.2823 749.1295 783.1897 812.4538 834.5288 837.8997 859.1647 861.1228 899.2665 941.7881 979.6234 982.9728 990.9822 996.8710 1011.1451 1012.4362 1080.3917 1095.2167 1108.3988 1127.7361 1161.8546 1174.1095 1212.7593 1223.4656 1250.5597 1279.8358 1289.8399 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