Gaussian 09 GINC-KIMIK2020 CBGUSER 000279203 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 370.01796099999984 0 1 AuxInfo=1/0/N:22,23,18,19,16,17,20,21,14,15,12,13,1,2,10,11,6,8,7,9,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,22.1,23.4/rA:30ClClP4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;;;;;s6s8;s7s9;s3;s3;s10s12;s11s13;s12;s13;s14;s15;s1s16;s2s17;s18s20;s19s21;s16;s17;s18;s19;s4;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2641.inp" -scrdir="/scratch/" chk=000279203.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 000279203 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 35 35 31 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 3 3 3 4 6 7 8 9 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 22 23 20 21 4 5 12 13 28 10 11 10 11 14 15 14 16 15 17 18 19 20 24 21 25 22 26 23 27 22 23 29 30 1.718 1.7165 1.6817 1.4781 1.8868 1.8893 0.9984 1.2117 1.2121 1.2323 1.2325 1.4806 1.481 1.3993 1.3864 1.3988 1.3834 1.4014 1.3992 1.406 1.0934 1.408 1.0998 1.3974 1.0957 1.3995 1.095 1.3978 1.3976 1.0927 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 12 3 6 6 8 7 7 9 3 3 14 3 3 15 10 10 12 11 11 13 12 12 20 13 13 21 14 14 22 15 15 23 1 1 16 2 2 17 18 18 20 19 19 21 3 3 3 3 3 3 4 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 5 12 13 12 13 13 28 8 14 14 9 15 15 14 16 16 15 17 17 12 18 18 13 19 19 20 24 24 21 25 25 22 26 26 23 27 27 16 22 22 17 23 23 20 29 29 21 30 30 115.5722 100.5895 94.873 123.354 114.6315 103.2777 115.201 125.2657 119.4061 115.3084 125.3228 119.4304 115.2234 116.9319 123.1269 119.9335 117.7768 121.4835 120.5312 118.2475 119.9467 121.7792 117.5946 120.7987 121.6044 118.1133 122.5469 119.3396 117.7611 121.8578 120.3788 118.6883 120.3299 120.9816 118.4965 120.5165 120.9869 118.6385 118.9108 122.4504 118.7172 118.9397 122.3428 118.9842 120.3996 120.6161 119.2546 120.2074 120.5375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 13 4 4 5 5 13 13 4 4 5 5 12 12 6 6 8 8 7 7 9 9 3 3 16 16 3 3 14 14 3 3 17 17 3 3 15 15 10 10 12 12 11 11 13 13 12 12 24 24 13 13 25 25 14 14 26 26 15 15 27 27 1 1 16 16 2 2 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 28 28 28 14 16 14 16 14 16 15 17 15 17 15 17 12 18 12 18 13 19 13 19 10 18 10 18 20 24 20 24 11 19 11 19 21 25 21 25 22 26 22 26 23 27 23 27 1 22 1 22 2 23 2 23 20 29 20 29 21 30 21 30 18 29 18 29 19 30 19 30 28.4115 -106.7861 148.7106 79.2203 -101.7967 -51.2292 127.7538 176.8581 -4.1589 -176.0682 -1.2888 -55.026 119.7534 81.8316 -103.389 171.2039 -10.6381 -10.33 167.8279 171.6312 -8.9044 -10.0326 169.4317 -5.6071 176.2705 175.3757 -2.7467 -177.2091 2.6356 1.7446 -178.4107 -6.6134 173.9269 178.5552 -0.9045 -174.5616 4.8909 0.0754 179.5279 -176.3505 3.4709 1.7406 -178.438 -178.4262 1.6786 1.0164 -178.8788 179.982 0.1619 0.1322 -179.688 -179.589 0.6266 0.9501 -178.8344 0.1829 -179.9128 -179.6372 0.2671 -0.3152 179.954 179.5795 -0.1513 179.0458 -0.8583 -1.1345 178.9614 179.7103 -0.5598 -0.5057 179.2242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 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= 13530 NPrTT= 68397 LenC2= 11407 LenP2D= 35461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.62D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00377 0.00479 0.00758 0.01118 0.01216 0.01442 0.01479 0.01772 0.01807 0.02041 0.02059 0.02082 0.02091 0.02094 0.02098 0.02101 0.02112 0.02124 0.02133 0.02152 0.02193 0.04877 0.06465 0.07155 0.09369 0.10202 0.10641 0.12242 0.15460 0.15878 0.15993 0.16000 0.16003 0.16020 0.16042 0.19383 0.20338 0.20764 0.22012 0.22333 0.22487 0.23177 0.23554 0.23680 0.24585 0.24826 0.24951 0.24985 0.25003 0.25431 0.25999 0.26353 0.28729 0.30591 0.33859 0.33885 0.33954 0.34192 0.34339 0.34484 0.34501 0.34540 0.34787 0.35846 0.38119 0.39989 0.41821 0.42165 0.43999 0.44818 0.45024 0.45547 0.45894 0.46062 0.47460 0.47733 0.49735 0.54189 0.66924 0.82366 0.87134 0.95684 0.98106 1.02489 RFO step: Lambda=-1.85679762D-07. 1 2 0.00057388 0.00000025 0.00000028 0.00000021 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 D67 D68 D69 D70 D71 3.41980 3.41810 3.29496 3.01460 3.57912 3.57368 1.87716 2.42755 2.43031 2.44797 2.44587 2.80082 2.80158 2.68137 2.66638 2.68393 2.67045 2.67060 2.66704 2.66161 2.06608 2.66469 2.06444 2.65620 2.06564 2.65848 2.06573 2.66283 2.66303 2.06530 2.06572 2.00911 1.79196 1.66103 2.06271 2.00670 1.88029 1.91828 2.16005 2.06845 2.05431 2.17123 2.07113 2.04069 2.16616 2.06155 2.05327 2.16098 2.05279 2.05842 2.12196 2.03055 2.12977 2.11058 2.04177 2.13049 2.09684 2.10274 2.08359 2.08879 2.07878 2.11525 2.09040 2.07596 2.11676 2.08732 2.07638 2.11947 2.07371 2.08008 2.12931 2.07317 2.07781 2.13217 2.06587 2.10984 2.10745 2.06878 2.10789 2.10651 0.92104 -1.34431 3.02775 1.39812 -1.81666 -0.83382 2.23459 3.13859 -0.07619 -2.95431 0.02492 -0.84571 2.13352 1.49486 -1.80910 2.81686 -0.36965 -0.35293 2.74375 2.88438 -0.28460 -0.27413 2.84007 -0.15510 3.03396 3.05935 -0.03476 -3.07164 0.06357 0.00156 3.13677 -0.20492 2.96548 3.09953 -0.01326 -3.00033 0.11281 -0.01136 3.10179 -3.06007 0.06879 0.03640 -3.11794 -3.08986 0.04449 0.02401 -3.12483 -3.12484 0.03052 0.02307 -3.10476 -3.12510 0.02594 0.04555 -3.08659 -0.00402 3.13031 -3.13257 0.00176 -0.00956 3.13132 3.13946 -0.00285 3.12632 -0.00803 -0.02909 3.11975 3.13587 -0.00500 -0.01519 3.12712 0.00005 0.00005 -0.00008 0.00009 -0.00003 -0.00002 0.00000 -0.00006 0.00008 0.00001 -0.00015 -0.00002 -0.00001 0.00000 0.00005 0.00000 0.00009 0.00007 0.00008 0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00003 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00006 -0.00003 -0.00005 0.00007 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00005 0.00006 -0.00006 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00005 -0.00011 -0.00013 0.00000 0.00008 -0.00001 0.00012 0.00005 0.00005 0.00001 -0.00002 0.00000 -0.00004 0.00006 -0.00002 0.00005 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00017 -0.00005 0.00022 0.00012 -0.00009 0.00000 -0.00004 -0.00003 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00010 -0.00010 -0.00001 0.00005 -0.00002 -0.00003 -0.00001 0.00004 -0.00002 -0.00009 0.00007 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00004 -0.00009 0.00005 0.00001 -0.00007 0.00006 -0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00005 -0.00004 0.00003 0.00001 -0.00004 0.00004 0.00000 -0.00123 -0.00123 -0.00127 0.00000 -0.00011 0.00019 0.00008 0.00022 0.00011 0.00013 0.00013 0.00002 0.00002 0.00011 0.00011 -0.00024 -0.00011 -0.00006 0.00008 -0.00025 -0.00021 0.00012 0.00015 -0.00010 -0.00024 0.00001 -0.00013 0.00017 0.00021 0.00007 0.00011 0.00002 -0.00002 0.00002 -0.00002 0.00006 0.00009 0.00006 0.00010 -0.00005 -0.00008 0.00009 0.00005 -0.00006 -0.00007 -0.00002 -0.00003 0.00002 0.00003 -0.00003 -0.00001 -0.00005 -0.00006 -0.00009 -0.00010 0.00001 0.00004 0.00005 0.00007 0.00002 0.00001 0.00004 0.00003 -0.00006 -0.00008 -0.00007 -0.00010 0.00001 0.00002 0.00002 0.00003 0.00016 0.00015 -0.00021 0.00013 -0.00015 -0.00024 0.00003 -0.00005 0.00010 0.00005 -0.00014 -0.00005 -0.00001 0.00003 0.00006 0.00001 0.00013 0.00010 0.00011 0.00001 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 -0.00005 -0.00001 0.00002 0.00004 0.00000 0.00000 -0.00024 0.00025 0.00015 -0.00042 0.00018 0.00021 -0.00013 -0.00013 0.00009 0.00003 -0.00015 0.00005 0.00009 -0.00007 0.00001 0.00005 0.00008 -0.00013 0.00006 0.00003 0.00009 -0.00013 -0.00008 0.00018 -0.00009 0.00001 0.00001 -0.00002 -0.00004 -0.00001 0.00005 0.00009 -0.00011 0.00002 0.00005 -0.00013 0.00007 0.00002 -0.00001 -0.00001 0.00005 -0.00006 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00005 0.00110 0.00160 0.00130 0.00021 0.00004 0.00061 0.00044 0.00052 0.00035 0.00002 0.00009 -0.00010 -0.00004 -0.00034 -0.00027 -0.00047 -0.00051 -0.00083 -0.00087 0.00010 0.00028 -0.00022 -0.00003 -0.00028 -0.00024 -0.00011 -0.00007 0.00021 0.00030 0.00005 0.00013 0.00032 0.00012 0.00027 0.00007 -0.00009 -0.00007 -0.00002 -0.00001 0.00005 0.00006 0.00002 0.00003 -0.00024 -0.00017 -0.00005 0.00002 0.00003 0.00004 -0.00005 -0.00005 0.00008 -0.00004 0.00006 -0.00006 0.00006 0.00012 0.00005 0.00011 -0.00002 -0.00005 -0.00008 -0.00012 -0.00009 -0.00015 -0.00009 -0.00015 -0.00006 -0.00002 0.00006 0.00010 0.00020 0.00019 -0.00026 0.00020 -0.00021 -0.00023 0.00004 -0.00006 0.00011 0.00004 -0.00019 -0.00016 -0.00014 0.00004 0.00014 -0.00001 0.00025 0.00015 0.00016 0.00001 -0.00003 -0.00003 -0.00007 0.00004 -0.00002 -0.00001 -0.00003 0.00001 0.00005 -0.00002 -0.00002 -0.00042 0.00020 0.00037 -0.00029 0.00008 0.00020 -0.00016 -0.00017 0.00009 0.00007 -0.00016 0.00006 0.00010 0.00003 -0.00009 0.00004 0.00013 -0.00015 0.00003 0.00002 0.00013 -0.00015 -0.00017 0.00024 -0.00007 0.00001 0.00003 -0.00005 -0.00006 -0.00001 0.00007 0.00013 -0.00020 0.00007 0.00006 -0.00019 0.00013 0.00000 -0.00002 0.00002 0.00003 -0.00010 0.00007 -0.00006 0.00003 0.00002 -0.00003 0.00008 -0.00005 -0.00013 0.00038 0.00003 0.00021 -0.00007 0.00080 0.00052 0.00074 0.00046 0.00015 0.00022 -0.00008 -0.00002 -0.00022 -0.00016 -0.00071 -0.00062 -0.00088 -0.00079 -0.00015 0.00007 -0.00010 0.00012 -0.00038 -0.00048 -0.00010 -0.00020 0.00038 0.00051 0.00012 0.00025 0.00033 0.00010 0.00029 0.00005 -0.00003 0.00002 0.00004 0.00009 0.00001 -0.00002 0.00010 0.00008 -0.00029 -0.00024 -0.00007 -0.00002 0.00005 0.00007 -0.00008 -0.00006 0.00003 -0.00010 -0.00003 -0.00015 0.00008 0.00016 0.00010 0.00019 0.00001 -0.00004 -0.00004 -0.00009 -0.00015 -0.00023 -0.00017 -0.00025 -0.00005 0.00000 0.00008 0.00013 3.42000 3.41829 3.29470 3.01480 3.57891 3.57345 1.87720 2.42748 2.43043 2.44801 2.44568 2.80067 2.80144 2.68141 2.66652 2.68393 2.67070 2.67075 2.66720 2.66162 2.06605 2.66466 2.06436 2.65624 2.06562 2.65848 2.06570 2.66284 2.66308 2.06528 2.06570 2.00870 1.79216 1.66140 2.06242 2.00678 1.88049 1.91812 2.15989 2.06854 2.05438 2.17107 2.07119 2.04079 2.16619 2.06146 2.05331 2.16112 2.05263 2.05845 2.12198 2.03068 2.12962 2.11041 2.04202 2.13042 2.09685 2.10278 2.08354 2.08874 2.07877 2.11532 2.09053 2.07576 2.11683 2.08738 2.07618 2.11960 2.07371 2.08007 2.12933 2.07320 2.07771 2.13224 2.06581 2.10988 2.10747 2.06875 2.10797 2.10646 0.92091 -1.34393 3.02778 1.39832 -1.81674 -0.83302 2.23511 3.13933 -0.07573 -2.95416 0.02513 -0.84579 2.13350 1.49464 -1.80926 2.81614 -0.37027 -0.35382 2.74296 2.88423 -0.28453 -0.27423 2.84020 -0.15548 3.03348 3.05926 -0.03496 -3.07126 0.06408 0.00168 3.13701 -0.20458 2.96557 3.09981 -0.01322 -3.00037 0.11283 -0.01132 3.10188 -3.06006 0.06877 0.03650 -3.11785 -3.09015 0.04425 0.02394 -3.12485 -3.12479 0.03059 0.02299 -3.10482 -3.12508 0.02584 0.04552 -3.08675 -0.00395 3.13047 -3.13247 0.00195 -0.00955 3.13127 3.13942 -0.00294 3.12617 -0.00826 -0.02926 3.11950 3.13582 -0.00500 -0.01511 3.12724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000027 0.002368 0.000574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.998264e-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 3 3 3 4 6 7 8 9 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 22 23 20 21 4 5 12 13 28 10 11 10 11 14 15 14 16 15 17 18 19 20 24 21 25 22 26 23 27 22 23 29 30 1.8097 1.8088 1.7436 1.5953 1.894 1.8911 0.9934 1.2846 1.2861 1.2954 1.2943 1.4821 1.4825 1.4189 1.411 1.4203 1.4131 1.4132 1.4113 1.4085 1.0933 1.4101 1.0925 1.4056 1.0931 1.4068 1.0931 1.4091 1.4092 1.0929 1.0931 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 12 3 6 6 8 7 7 9 3 3 14 3 3 15 10 10 12 11 11 13 12 12 20 13 13 21 14 14 22 15 15 23 1 1 16 2 2 17 18 18 20 19 19 21 3 3 3 3 3 3 4 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 5 12 13 12 13 13 28 8 14 14 9 15 15 14 16 16 15 17 17 12 18 18 13 19 19 20 24 24 21 25 25 22 26 26 23 27 27 16 22 22 17 23 23 20 29 29 21 30 30 115.1137 102.672 95.1701 118.1847 114.9755 107.7327 109.9096 123.7619 118.5135 117.7032 124.4024 118.6669 116.9229 124.1119 118.1178 117.6438 123.8152 117.6161 117.939 121.5795 116.3418 122.0267 120.9276 116.985 122.0681 120.14 120.4784 119.3807 119.6789 119.1054 121.1951 119.771 118.9436 121.2813 119.5944 118.9677 121.4366 118.8148 119.18 122.0006 118.7839 119.0495 122.1644 118.3656 120.8852 120.7479 118.5324 120.7734 120.6942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 12 13 4 4 5 5 13 13 4 4 5 5 12 12 6 6 8 8 7 7 9 9 3 3 16 16 3 3 14 14 3 3 17 17 3 3 15 15 10 10 12 12 11 11 13 13 12 12 24 24 13 13 25 25 14 14 26 26 15 15 27 27 1 1 16 16 2 2 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 28 28 28 14 16 14 16 14 16 15 17 15 17 15 17 12 18 12 18 13 19 13 19 10 18 10 18 20 24 20 24 11 19 11 19 21 25 21 25 22 26 22 26 23 27 23 27 1 22 1 22 2 23 2 23 20 29 20 29 21 30 21 30 18 29 18 29 19 30 19 52.7717 -77.0231 173.4773 80.1061 -104.0871 -47.7741 128.0326 179.8282 -4.3651 -169.2697 1.4275 -48.4555 122.2417 85.6493 -103.6535 161.394 -21.1792 -20.2216 157.2052 165.2627 -16.3066 -15.7065 162.7242 -8.8868 173.8333 175.2881 -1.9918 -175.9918 3.6423 0.0895 179.7236 -11.7409 169.9094 177.5899 -0.7599 -171.9063 6.4636 -0.6507 177.7193 -175.329 3.9412 2.0854 -178.6445 -177.0359 2.5491 1.3756 -179.0395 -179.0403 1.7487 1.3216 -177.8895 -179.0551 1.4862 2.6099 -176.8489 -0.2306 179.3535 -179.4832 0.1009 -0.5477 179.4113 179.8778 -0.1631 179.1248 -0.4599 -1.667 178.7483 179.6724 -0.2867 -0.8703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 370.01796099999984 AuxInfo=1/0/N:22,23,18,19,16,17,20,21,14,15,12,13,1,2,10,11,6,8,7,9,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,22.1,23.4/rA:30ClClP4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;;;;;s6s8;s7s9;s3;s3;s10s12;s11s13;s12;s13;s14;s15;s1s16;s2s17;s18s20;s19s21;s16;s17;s18;s19;s4;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.635010 0.000000 5.572972 5.549758 0.000000 6.232374 5.151484 1.681734 0.000000 6.706345 6.495582 1.478076 2.675605 0.000000 6.643953 9.392189 4.168909 4.411330 4.190927 0.000000 5.984384 6.654125 4.178064 5.724192 4.112980 7.222268 0.000000 6.541105 7.494327 2.349230 2.427100 2.417412 2.170484 6.077568 0.000000 5.086170 6.536957 2.353585 4.017091 2.433466 5.080122 2.171598 3.984456 0.000000 5.943648 8.199694 2.982168 3.290172 3.201719 1.211670 6.273669 1.232328 4.104996 0.000000 5.403231 5.946577 2.991854 4.527784 3.129711 6.270504 1.212088 4.991954 1.232534 5.243570 0.000000 3.970650 6.417812 1.886784 2.748530 2.968384 3.563776 4.590378 2.680588 2.593836 2.472062 3.487351 0.000000 5.470191 3.965809 1.889299 2.633910 2.842868 5.990885 3.558668 4.209778 2.665106 4.788476 2.463625 2.960881 0.000000 4.465417 7.685148 2.812375 3.394736 3.501702 2.328510 5.619159 2.295809 3.507791 1.480587 4.598621 1.399261 4.271678 0.000000 5.497434 4.466560 2.826539 3.959988 3.376187 6.738554 2.329556 5.144463 2.295314 5.587981 1.481050 3.620199 1.398808 4.940430 0.000000 2.691411 6.194560 2.888073 3.686257 4.071733 4.734632 4.475102 4.057226 2.930258 3.749981 3.504840 1.386363 3.153854 2.411620 3.533292 0.000000 6.023667 2.692809 2.865833 2.799086 3.897278 6.825409 4.736870 4.939922 4.044377 5.617852 3.747052 3.878117 1.383352 5.148399 2.415857 3.947682 0.000000 3.984252 8.653992 4.147266 4.674834 4.846047 2.787543 6.400841 3.562043 4.439419 2.495532 5.502525 2.446907 5.403901 1.401416 5.941074 2.829698 6.243863 0.000000 6.097007 3.986949 4.153507 5.063078 4.684812 8.123619 2.802361 6.496102 3.568747 6.963293 2.504707 4.897038 2.442530 6.256794 1.399239 4.573113 2.834899 7.179129 0.000000 1.718019 7.345295 4.175549 4.864214 5.257873 4.951999 5.419794 4.862596 3.984354 4.226335 4.617330 2.394931 4.551842 2.747490 4.820895 1.405961 5.276797 2.408256 5.761043 0.000000 6.546402 1.716516 4.159394 4.198553 5.060436 8.187299 4.962728 6.325218 4.859376 6.976171 4.230262 5.068285 2.389649 6.405804 2.750071 4.871695 1.407955 7.415017 2.413161 6.121891 0.000000 2.688416 8.500016 4.692427 5.292086 5.592590 4.181506 6.309045 4.692591 4.635894 3.767101 5.506787 2.809615 5.515853 2.407657 5.887371 2.457591 6.295354 1.397385 6.961345 1.397844 7.289085 0.000000 6.597669 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4.702625 3.233240 2.179718 2.596167 3.423622 2.953464 1.093325 3.326489 3.916635 3.888092 2.165667 4.140909 3.443200 4.405515 0.000000 6.351153 2.920841 2.915350 2.157215 4.156145 6.869498 5.772913 4.910790 4.894465 5.588346 4.686104 3.975398 2.166168 5.143567 3.419186 4.208828 1.092453 6.249263 3.924034 5.476903 2.185771 6.398793 3.457509 3.743436 0.000000 4.965861 9.825500 5.097198 5.644779 5.598332 2.402202 7.872707 3.874180 5.624708 2.627454 6.822153 3.453151 6.508745 2.164998 7.191294 3.916406 7.339110 1.093090 8.495632 3.422015 8.600244 2.183147 9.138494 5.009372 7.168137 0.000000 6.676605 4.966270 5.086850 6.112138 5.494782 9.208999 2.402694 7.908171 3.899882 8.107492 2.639273 5.917014 3.453565 7.260434 2.163610 5.491873 3.924832 8.082735 1.093136 6.543229 3.425629 7.775478 2.185906 4.565595 5.016480 9.114757 0.000000 6.872307 5.947194 2.281795 0.993351 2.989675 4.314503 6.730846 2.107245 5.037597 3.156655 5.513004 3.122283 3.603862 3.497462 4.931456 4.248435 3.734166 4.795724 6.041014 5.339120 5.101576 5.595521 6.119922 4.554714 3.080179 5.376572 7.018764 0.000000 2.921338 9.580269 5.845731 6.542705 6.723031 4.824204 7.639565 5.729114 5.687793 4.636871 6.703432 3.956841 6.621850 3.435905 7.048191 3.452442 7.382500 2.178826 8.121461 2.180538 8.384590 1.092909 8.742453 4.339059 7.404948 2.534192 8.621618 6.626946 0.000000 7.507181 2.916859 5.831230 6.167896 6.590470 10.250248 4.827990 8.592571 5.742349 9.017023 4.644698 6.805061 3.953435 8.221025 3.432989 6.372068 3.455306 9.112140 2.178917 7.477454 2.180250 8.790233 1.093130 5.347076 4.357349 10.177407 2.536241 7.145620 9.656333 0.000000 0.2593116 0.1423352 0.1267166 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= 252 252 253 253 254 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 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 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= 13530 NPrTT= 68397 LenC2= 11247 LenP2D= 34622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.10D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 252 254 254 255 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2281.13550946433 -2280.08425391465 1.051255549677 -2280.87603809545 -0.791784180792 -2279.28958047253 1.586457622912 -2281.91261050469 -2.623030032153 -2281.87483653425 0.037773970442 -2281.94258705638 -0.067750522137 -2281.94832062518 -0.005733568799 -2281.94857449405 -0.000253868867 -2281.94890487868 -0.000330384633 -2281.94894239478 -0.000037516093 -2281.94894708051 -0.000004685737 -2281.94905922719 -0.000112146679 -2281.94905702345 0.000002203740 -2281.94905962986 -0.000002606411 -2281.94905945039 0.000000179476 -2281.94906002039 -0.000000570002 -2281.94906004151 -0.000000021120 -2281.94906004236 -0.000000000851 -2281.94906004331 -0.000000000953 -2281.94906004334 -0.000000000027 -2281.94906004339 -0.000000000052 -2281.94906004 22 2.276176464988e+03 -1.032503385147e+04 3.297575737300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644799. IVT= 237298 IEndB= 237298 NGot= 939524096 MDV= 289611718 LenX= 289611718 LenY= 289539453 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.69649946e-01 2.27272647e+00 4.26760286e-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 17 17 15 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.014963832 0.039857352 -0.015752380 -0.023946489 0.014434417 0.035895786 -0.023925024 0.119928355 0.033253193 -0.007641913 -0.002204590 0.042373387 0.001918050 -0.131703914 -0.041716126 0.097991249 -0.022711781 -0.008059312 -0.045798870 -0.014038061 -0.088130756 -0.032855697 -0.047286970 0.040952953 0.076520201 -0.005282916 -0.001982996 -0.024398280 0.061279960 -0.027281611 -0.037715761 0.025117413 0.055670452 -0.001226138 -0.020625651 0.011656004 0.023373248 -0.009562628 -0.006758822 0.003784724 0.007198323 -0.004268809 -0.007718744 0.002021210 0.001440788 -0.001260987 0.007895507 -0.003067675 -0.006503220 0.004758983 0.013524445 0.011327874 -0.004074403 0.000638658 -0.004096977 -0.001499126 -0.011606716 0.002864803 -0.022441230 0.010299410 0.016592877 -0.008608055 -0.016449054 0.009721510 0.000402032 -0.001110019 -0.006630767 0.000837385 -0.007852028 -0.000080118 -0.001601125 0.000166501 0.000700856 -0.001569399 -0.006136553 -0.001532283 -0.000667584 0.000586306 0.001372594 -0.000239086 0.000333978 -0.005180234 0.009163317 -0.007007922 -0.000226298 0.000760106 -0.000099366 -0.000466355 0.000462160 0.000488283 0.131703914 0.030944179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2282.02219475505 -2282.02223304837 -0.000038293317 -2282.02222448362 0.000008564748 -2282.02223391752 -0.000009433899 -2282.02223381469 0.000000102835 -2282.02223414010 -0.000000325410 -2282.02223416985 -0.000000029753 -2282.02223417050 -0.000000000647 -2282.02223417048 0.000000000017 -2282.02223417062 -0.000000000145 -2282.02223417061 0.000000000016 -2282.02223417 11 2.273976910407e+03 -1.014706553906e+04 3.209787820538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644799. IVT= 237298 IEndB= 237298 NGot= 939524096 MDV= 289611718 LenX= 289611718 LenY= 289539453 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.742939 -100.741123 -76.501454 -18.829902 -18.828502 -18.827960 -18.825717 -18.797642 -18.748980 -14.238961 -14.235311 -10.017765 -10.016973 -10.012652 -10.012313 -9.987086 -9.986551 -9.972637 -9.972343 -9.971688 -9.970915 -9.969510 -9.967251 -9.221868 -9.220046 -7.047792 -7.045978 -7.034004 -7.033241 -7.032235 -7.031357 -6.472352 -4.689550 -4.687878 -4.687504 -1.139046 -1.136381 -0.984833 -0.982517 -0.959067 -0.885319 -0.864291 -0.863595 -0.821783 -0.820752 -0.758276 -0.755448 -0.753223 -0.744202 -0.668833 -0.660410 -0.636017 -0.617901 -0.597610 -0.575465 -0.551596 -0.531944 -0.522630 -0.501118 -0.498445 -0.488737 -0.486640 -0.478052 -0.471120 -0.466288 -0.460431 -0.452836 -0.450595 -0.441685 -0.433594 -0.405864 -0.400621 -0.397596 -0.390602 -0.386452 -0.373788 -0.364570 -0.346638 -0.335974 -0.331315 -0.307359 -0.304424 -0.302069 -0.297166 -0.295551 -0.292308 -0.287511 -0.281327 -0.279706 -0.274384 -0.272397 -0.263888 -0.262293 -0.241666 -0.238803 -0.164918 -0.163500 -0.106369 -0.104690 -0.085198 -0.078727 -0.057999 -0.050330 -0.027250 -0.004548 0.018732 0.023578 0.039498 0.046915 0.057433 0.075198 0.088469 0.094956 0.097877 0.101867 0.112293 0.116517 0.127244 0.139751 0.151950 0.163539 0.171635 0.173478 0.179164 0.189889 0.195246 0.208628 0.219577 0.234582 0.237331 0.243818 0.256066 0.261140 0.277432 0.283478 0.292292 0.296430 0.299226 0.309638 0.314794 0.316407 0.320897 0.327546 0.333502 0.339473 0.340848 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0.88969 0.75781 0.96631 -0.15421 0.13429 0.22808 1.17439 0.81400 0.75858 0.56332 0.96397 0.88079 0.76686 0.14762 0.08213 0.17803 1.17438 0.81399 0.75692 0.57371 0.89187 0.75923 0.96192 0.08007 0.19923 0.14338 1.17452 0.81390 0.75216 0.67797 0.93578 0.79239 0.80192 0.01834 0.00220 0.19899 1.17452 0.81390 0.75097 0.67376 0.89893 0.80267 0.82821 0.00774 0.21456 -0.01978 1.17438 0.81407 0.75557 0.54159 0.91230 0.91219 0.79174 -0.00329 0.10366 0.19706 1.17439 0.81405 0.75570 0.54887 0.94416 0.77926 0.89061 0.15017 0.20234 -0.07396 0.50992 0.20605 0.49991 0.15077 0.50434 0.20115 0.50397 0.19838 0.45882 0.11934 0.50845 0.21741 0.50852 0.21749 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 Cl Cl P O O O O O O N N C C C C C C C C C C C C H H H H H H H -0.004011 0.002125 1.128759 -0.704018 -0.537516 -0.173124 -0.181162 -0.212896 -0.173931 0.026431 0.022042 -0.171773 -0.338382 0.390269 0.390041 -0.141548 -0.133882 -0.329689 -0.354697 -0.168163 -0.145499 -0.199275 -0.185583 0.284031 0.349327 0.294510 0.297644 0.421842 0.274133 0.273995 0.00000 -7.26569753e-01 2.62009839e+00 4.51595393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8468 6.6596 1.1478 7.0056 -132.2059 -166.7229 -161.3391 10.8869 -0.4759 -4.4261 21.2167 -13.3002 -7.9165 10.8869 -0.4759 -4.4261 17.2819 -53.9014 -10.1393 24.8901 43.3492 -55.7246 46.2803 -21.3061 -21.7578 7.8809 -6355.1776 -2675.7430 -2296.9471 197.3499 339.9635 29.3811 223.2162 305.6665 170.3678 -1584.7164 -1539.4844 -805.3697 58.1013 75.0004 -35.1327 0 -2282.0222342 4.205E-9 5.246E-5 15.774096,-9.8884076,-5.8856884,8.0941755,-0.3538194,-3.2907201 C01 [X(C12H7Cl2N2O6P1)] -0.7265698 2.6200984 0.4515954 @ -0.000015002 0.000050107 -0.000005732 -0.000031006 0.000009828 0.000035194 -0.000061503 0.000190894 0.000107152 0.000022841 -0.000046918 -0.000073250 0.000033386 -0.000087282 -0.000021361 -0.000053824 -0.000002819 0.000033273 -0.000014072 -0.000012113 -0.000081119 0.000005361 -0.000012509 0.000015090 -0.000147374 -0.000002330 -0.000028456 0.000019017 0.000003993 -0.000080635 0.000182599 0.000019381 0.000126579 0.000007165 -0.000061166 0.000010971 0.000068409 -0.000052954 -0.000111360 0.000022286 -0.000094266 0.000068294 0.000044229 -0.000004691 -0.000068124 -0.000032433 0.000021197 -0.000013997 -0.000031221 0.000019277 0.000103217 0.000010764 0.000067282 -0.000030946 -0.000089132 0.000040462 0.000036098 0.000009810 -0.000022088 0.000018767 0.000038572 -0.000025967 -0.000013742 0.000020661 0.000023216 0.000001433 -0.000024235 -0.000002740 -0.000030502 0.000014601 0.000008450 0.000011131 -0.000007098 -0.000004682 -0.000026768 -0.000013198 -0.000010957 0.000011498 0.000022899 0.000003072 0.000002869 -0.000002228 -0.000017291 -0.000009067 -0.000003577 -0.000001342 0.000004159 0.000003301 0.000004957 0.000009335 370.01796099999984 AuxInfo=1/0/N:22,23,18,19,16,17,20,21,14,15,12,13,1,2,10,11,6,8,7,9,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,22.1,23.4/rA:30ClClP4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;;;;;s6s8;s7s9;s3;s3;s10s12;s11s13;s12;s13;s14;s15;s1s16;s2s17;s18s20;s19s21;s16;s17;s18;s19;s4;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000279203 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H7Cl2N2O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.01796099999984 0 1 AuxInfo=1/0/N:22,23,18,19,16,17,20,21,14,15,12,13,1,2,10,11,6,8,7,9,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,22.1,23.4/rA:30ClClP4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;;;;;s6s8;s7s9;s3;s3;s10s12;s11s13;s12;s13;s14;s15;s1s16;s2s17;s18s20;s19s21;s16;s17;s18;s19;s4;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3606.inp" -scrdir="/scratch/" chk=000279203-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 000279203 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 35 35 31 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000235 0.000066 0.050182 0.013861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.076507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2381.2785791551 268 616 268 95 95 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 0 370.01796099999984 AuxInfo=1/0/N:22,23,18,19,16,17,20,21,14,15,12,13,1,2,10,11,6,8,7,9,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,22.1,23.4/rA:30ClClP4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;;;;;s6s8;s7s9;s3;s3;s10s12;s11s13;s12;s13;s14;s15;s1s16;s2s17;s18s20;s19s21;s16;s17;s18;s19;s4;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.791895 0.000000 5.597495 5.588359 0.000000 6.373652 5.060467 1.743617 0.000000 6.782349 6.659472 1.595259 2.818882 0.000000 6.753502 9.755620 4.503010 4.890748 4.465588 0.000000 6.309520 6.757300 4.497901 6.022621 4.424867 7.863608 0.000000 6.777730 7.828024 2.843444 2.792831 2.951861 2.275499 6.979583 0.000000 4.981960 6.770723 2.778906 4.486307 2.887196 5.631146 2.282569 4.920125 0.000000 6.063715 8.471586 3.278803 3.642256 3.478114 1.284602 6.963526 1.295410 4.740111 0.000000 5.506715 6.066216 3.261339 4.800626 3.424115 6.799742 1.286067 5.809454 1.294296 5.818917 0.000000 4.099671 6.580202 1.893989 2.841880 2.997692 3.657635 5.110217 2.858152 2.971230 2.532327 3.872473 0.000000 5.475337 4.098479 1.891110 2.685288 2.944270 6.310686 3.663680 4.692293 2.817968 5.079607 2.525759 3.057012 0.000000 4.586317 7.869777 2.935098 3.609134 3.604523 2.380058 6.200743 2.379066 3.938600 1.482132 5.032023 1.418920 4.418345 0.000000 5.594694 4.585694 2.929671 4.061088 3.532252 7.131703 2.383518 5.755516 2.368708 5.988541 1.482533 3.865350 1.420277 5.215942 0.000000 2.777717 6.378850 2.845526 3.758372 4.080963 4.794008 4.907545 4.241836 3.028255 3.797816 3.751423 1.410990 3.186061 2.421167 3.714088 0.000000 6.052645 2.777819 2.837398 2.746586 3.994710 7.150589 4.805467 5.318306 4.216967 5.872291 3.799832 3.955000 1.413143 5.275408 2.427940 3.999118 0.000000 4.085487 8.831970 4.250503 4.900304 4.938212 2.761114 6.959655 3.598535 4.731120 2.460232 5.874452 2.477367 5.515814 1.413220 6.178112 2.823827 6.352069 0.000000 6.274533 4.085941 4.240364 5.106998 4.833569 8.526792 2.763665 7.083756 3.608865 7.364718 2.467512 5.168295 2.477404 6.553200 1.411337 4.823129 2.832226 7.453490 0.000000 1.809680 7.510024 4.171146 4.982455 5.288934 4.979295 5.849642 5.006029 4.011860 4.255098 4.829063 2.443437 4.572820 2.776812 4.971187 1.408462 5.317226 2.417291 5.985927 0.000000 6.649476 1.808782 4.159499 4.125891 5.172737 8.529882 4.985158 6.723528 4.997122 7.256580 4.257844 5.211406 2.441032 6.580169 2.776973 5.013908 1.410095 7.575198 2.420516 6.244130 0.000000 2.783359 8.679304 4.753780 5.483339 5.662333 4.163784 6.813150 4.777556 4.772082 3.761577 5.797161 2.864014 5.588444 2.438352 6.084563 2.464309 6.378132 1.405601 7.216936 1.409108 7.438065 0.000000 6.775355 2.780819 4.739875 5.141174 5.539137 9.159621 4.168053 7.510048 4.782433 7.927047 3.767153 5.740761 2.860378 7.152864 2.435584 5.389131 2.467783 8.083567 1.406808 6.563973 1.409215 7.835133 0.000000 2.887450 5.551252 2.950536 3.856679 4.260848 5.775929 4.347472 4.948511 2.887102 4.702625 3.233240 2.179718 2.596168 3.423622 2.953464 1.093324 3.326489 3.916635 3.888092 2.165666 4.140910 3.443200 4.405515 0.000000 6.351153 2.920842 2.915349 2.157216 4.156145 6.869498 5.772912 4.910789 4.894466 5.588345 4.686104 3.975397 2.166167 5.143567 3.419185 4.208828 1.092452 6.249263 3.924034 5.476902 2.185771 6.398792 3.457509 3.743436 0.000000 4.965862 9.825501 5.097199 5.644779 5.598333 2.402202 7.872707 3.874181 5.624709 2.627454 6.822153 3.453152 6.508745 2.164999 7.191295 3.916407 7.339110 1.093090 8.495632 3.422016 8.600245 2.183148 9.138494 5.009373 7.168137 0.000000 6.676604 4.966270 5.086850 6.112138 5.494782 9.208999 2.402694 7.908170 3.899882 8.107492 2.639273 5.917014 3.453565 7.260434 2.163610 5.491873 3.924833 8.082735 1.093136 6.543229 3.425630 7.775478 2.185906 4.565595 5.016480 9.114758 0.000000 6.872307 5.947195 2.281795 0.993351 2.989675 4.314503 6.730845 2.107244 5.037598 3.156654 5.513004 3.122282 3.603862 3.497462 4.931457 4.248435 3.734167 4.795725 6.041014 5.339120 5.101577 5.595521 6.119922 4.554714 3.080179 5.376571 7.018764 0.000000 2.921337 9.580269 5.845731 6.542704 6.723031 4.824205 7.639565 5.729115 5.687793 4.636871 6.703432 3.956841 6.621850 3.435905 7.048191 3.452441 7.382499 2.178826 8.121461 2.180538 8.384590 1.092909 8.742452 4.339058 7.404948 2.534193 8.621617 6.626946 0.000000 7.507181 2.916859 5.831229 6.167896 6.590469 10.250247 4.827989 8.592571 5.742348 9.017023 4.644698 6.805060 3.953434 8.221025 3.432988 6.372068 3.455306 9.112140 2.178916 7.477454 2.180249 8.790232 1.093129 5.347076 4.357348 10.177407 2.536240 7.145620 9.656332 0.000000 C12H7Cl2N2O6P 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 0 370.01796099999984 AuxInfo=1/0/N:22,23,18,19,16,17,20,21,14,15,12,13,1,2,10,11,6,8,7,9,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,22.1,23.4/rA:30ClClP4OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;;;;;s6s8;s7s9;s3;s3;s10s12;s11s13;s12;s13;s14;s15;s1s16;s2s17;s18s20;s19s21;s16;s17;s18;s19;s4;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2593116 0.1423352 0.1267166 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= 13530 NPrTT= 68397 LenC2= 11247 LenP2D= 34622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.10D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 254 255 255 255 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2281.18336856346 -2279.95510383031 1.228264733150 -2278.95515900016 0.999944830153 -2281.24496226028 -2.289803260124 -2278.13016327974 3.114798980543 -2281.64041469137 -3.510251411631 -2281.70436991144 -0.063955220068 -2281.77637042674 -0.072000515297 -2282.01256508823 -0.236194661489 -2282.01542682262 -0.002861734389 -2282.02188228652 -0.006455463905 -2282.02212713776 -0.000244851235 -2282.02214229464 -0.000015156881 -2282.02226289165 -0.000120597010 -2282.02225409621 0.000008795439 -2282.02226349921 -0.000009403005 -2282.02226341652 0.000000082690 -2282.02226371159 -0.000000295066 -2282.02226377928 -0.000000067691 -2282.02226378096 -0.000000001686 -2282.02226378107 -0.000000000106 -2282.02226378115 -0.000000000083 -2282.02226378124 -0.000000000085 -2282.02226378 23 2.273976796740e+03 -1.014706506110e+04 3.209787421426e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645231. IVT= 237730 IEndB= 237730 NGot= 939524096 MDV= 289611286 LenX= 289611286 LenY= 289539021 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= 36046 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659416825. 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= 36046 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= 1.77D-14 1.08D-09 XBig12= 8.60D+02 1.11D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.77D-14 1.08D-09 XBig12= 1.17D+03 5.73D+00. 90 vectors produced by pass 2 Test12= 1.77D-14 1.08D-09 XBig12= 1.97D+00 1.27D-01. 90 vectors produced by pass 3 Test12= 1.77D-14 1.08D-09 XBig12= 3.36D-03 4.56D-03. 90 vectors produced by pass 4 Test12= 1.77D-14 1.08D-09 XBig12= 1.44D-06 8.67D-05. 33 vectors produced by pass 5 Test12= 1.77D-14 1.08D-09 XBig12= 1.90D-10 9.84D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.08D-09 XBig12= 3.70D-14 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 486 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.857 17.532 214.614 -17.074 8.229 176.007 614.227 59.418 481.152 -52.904 30.133 409.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3118S 2018-03-23T01:32:30.000+01:00 -100.74295 -100.74113 -76.50145 -18.82990 -18.82851 -18.82797 -18.82572 -18.79763 -18.74897 -14.23896 -14.23531 -10.01777 -10.01697 -10.01265 -10.01232 -9.98710 -9.98655 -9.97265 -9.97234 -9.97169 -9.97091 -9.96952 -9.96725 -9.22188 -9.22005 -7.04780 -7.04598 -7.03401 -7.03325 -7.03224 -7.03136 -6.47235 -4.68955 -4.68788 -4.68750 -1.13905 -1.13639 -0.98483 -0.98252 -0.95906 -0.88532 -0.86430 -0.86359 -0.82179 -0.82075 -0.75828 -0.75545 -0.75323 -0.74420 -0.66884 -0.66041 -0.63602 -0.61790 -0.59761 -0.57547 -0.55160 -0.53195 -0.52263 -0.50112 -0.49845 -0.48874 -0.48664 -0.47806 -0.47112 -0.46629 -0.46043 -0.45284 -0.45060 -0.44169 -0.43360 -0.40586 -0.40063 -0.39760 -0.39060 -0.38645 -0.37379 -0.36457 -0.34664 -0.33598 -0.33132 -0.30737 -0.30442 -0.30207 -0.29717 -0.29555 -0.29231 -0.28751 -0.28133 -0.27971 -0.27439 -0.27240 -0.26389 -0.26230 -0.24166 -0.23880 -0.16492 -0.16350 -0.10637 -0.10469 -0.08520 -0.07873 -0.05800 -0.05033 -0.02725 -0.00455 0.01874 0.02360 0.03949 0.04691 0.05743 0.07520 0.08845 0.09495 0.09787 0.10187 0.11229 0.11651 0.12724 0.13974 0.15196 0.16354 0.17163 0.17347 0.17917 0.18990 0.19524 0.20863 0.21957 0.23461 0.23732 0.24381 0.25606 0.26113 0.27741 0.28348 0.29230 0.29646 0.29923 0.30961 0.31480 0.31640 0.32089 0.32757 0.33348 0.33944 0.34078 0.35523 0.35645 0.35965 0.36767 0.37037 0.37626 0.38132 0.40171 0.40941 0.41569 0.42737 0.43494 0.44070 0.45538 0.46169 0.47214 0.48600 0.48951 0.49995 0.50759 0.52180 0.53417 0.55502 0.55885 0.56078 0.56509 0.57391 0.57997 0.59225 0.60123 0.60748 0.62217 0.62374 0.64334 0.65057 0.65383 0.66019 0.67125 0.67425 0.68190 0.69046 0.69812 0.70050 0.71964 0.74235 0.75200 0.75580 0.77575 0.78291 0.79572 0.80216 0.81596 0.84177 0.85127 0.86190 0.86795 0.87986 0.89509 0.92757 0.93734 0.94265 0.95080 0.96194 0.97576 0.99690 1.02279 1.02914 1.05599 1.07306 1.10011 1.11327 1.12750 1.15461 1.18586 1.20253 1.28958 1.29849 1.33385 1.35271 1.40900 1.41606 1.46209 1.52898 1.56570 1.65468 1.71574 1.75003 4.71408 4.75916 4.83348 5.83700 5.83903 5.87060 5.87231 5.87251 5.87496 6.41926 8.78206 8.79163 22.23806 22.25743 22.47448 22.49566 22.52712 22.53505 22.61076 22.61795 22.64474 22.64633 22.72962 22.73484 31.31292 31.32421 41.42334 41.42584 41.45351 41.50174 41.52641 41.54921 166.81322 217.68463 217.69571 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 Cl Cl P O O O O O O N N C C C C C C C C C C C C H H H H H H H -0.003972 0.002152 1.128817 -0.704046 -0.537531 -0.173128 -0.181160 -0.212912 -0.173950 0.026441 0.022016 -0.171822 -0.338490 0.390522 0.390242 -0.141759 -0.133938 -0.329798 -0.354644 -0.168301 -0.145558 -0.199171 -0.185528 0.284087 0.349323 0.294547 0.297626 0.421847 0.274124 0.273965 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 Cl Cl P O O O O O O N N C C C C C C C C C C C C -0.003972 0.002152 1.128817 -0.282200 -0.537531 -0.173128 -0.181160 -0.212912 -0.173950 0.026441 0.022016 -0.171822 -0.338490 0.390522 0.390242 0.142328 0.215385 -0.035250 -0.057018 -0.168301 -0.145558 0.074952 0.088437 0.00000 7.38963557e-01 1.96967572e+00 -1.78082114e+00 2.87856624e+02 1.75318664e+01 2.14614205e+02 -1.70744331e+01 8.22860609e+00 1.76007288e+02 -5.6721 -4.4306 0.0010 0.0021 0.0025 7.4892 24.2716 29.5453 39.5234 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 24.1806 29.4454 39.4885 70.8616 74.8170 82.6450 83.8117 122.8119 127.3396 151.0477 157.9604 180.5280 193.3954 220.8580 229.0851 245.2908 272.5973 283.8768 298.1969 300.0223 310.5077 329.7909 356.1301 380.1292 425.5772 436.5091 442.3531 480.7116 512.3376 520.8385 534.8019 548.8291 562.8307 565.4494 643.9000 651.5514 654.0681 657.6161 681.4812 723.8044 733.5928 734.8946 739.0254 803.4423 806.1475 843.3101 846.6987 877.8920 925.1829 977.6793 980.5862 1009.2487 1024.4832 1030.2487 1063.3357 1090.1788 1091.0525 1116.6987 1119.4586 1143.3376 1145.8899 1210.6111 1217.1552 1256.1073 1259.9316 1354.7628 1358.2059 1380.7879 1382.9407 1395.5619 1398.5139 1438.6390 1438.9821 1564.6453 1567.5431 1584.6243 1585.3612 3165.3221 3172.2784 3174.0220 3182.6290 3189.2291 3190.9070 3560.7248 15.7520 12.1984 10.4581 14.4372 9.5822 7.7230 9.1660 12.8328 15.5941 8.4690 8.9122 13.9218 11.3493 7.1920 8.7639 9.2703 7.6222 8.6474 10.0373 17.5608 7.9733 6.5255 7.2614 6.0526 3.8226 2.5696 3.6069 1.8955 8.5289 8.7556 7.8063 7.4730 5.7509 5.4637 7.8228 5.7902 6.1900 6.4306 13.3714 9.4046 5.3355 7.0303 7.1212 9.0151 8.7877 1.4390 1.4303 1.4104 1.3548 1.3531 1.3489 6.7434 3.7875 6.4988 1.4800 3.0091 2.7963 2.9459 2.6567 1.4596 1.4022 9.2221 9.4780 1.3412 1.3357 3.9682 4.0475 6.7053 6.6500 10.5008 10.3565 2.4294 2.4482 6.8930 7.2201 7.6836 8.0621 1.0919 1.0894 1.0892 1.0930 1.0977 1.0978 1.0646 0.0054 0.0062 0.0096 0.0427 0.0316 0.0311 0.0379 0.1140 0.1490 0.1138 0.1310 0.2673 0.2501 0.2067 0.2710 0.3286 0.3337 0.4106 0.5259 0.9313 0.4529 0.4182 0.5426 0.5153 0.4079 0.2885 0.4158 0.2581 1.3190 1.3994 1.3155 1.3262 1.0733 1.0293 1.9109 1.4482 1.5602 1.6385 3.6588 2.9029 1.6917 2.2371 2.2915 3.4287 3.3648 0.6029 0.6041 0.6404 0.6832 0.7620 0.7642 4.0470 2.3421 4.0641 0.9860 2.1071 1.9612 2.1644 1.9616 1.1242 1.0848 7.9632 8.2730 1.2468 1.2493 4.2911 4.3992 7.5322 7.4934 12.0495 11.9343 2.9625 2.9869 9.9424 10.4528 11.3676 11.9386 6.4456 6.4593 6.4650 6.5229 6.5781 6.5860 7.9526 0.4071 0.3265 0.3233 0.7263 0.1556 2.4809 3.0359 0.4005 1.1494 3.4608 1.0193 5.2627 11.6180 12.9488 11.7054 2.2968 2.3261 5.0509 0.5160 1.1514 12.5595 4.0911 1.2301 8.1359 34.7976 41.3865 9.5624 243.0113 20.9593 14.7685 23.3563 1.9039 18.7322 9.3937 4.1257 13.5428 20.2729 26.5993 114.5331 4.4029 4.7260 2.2235 13.0234 60.6038 39.9311 37.8450 36.8614 3.6375 9.5830 1.7227 2.1243 30.1830 13.8371 23.0076 150.6460 65.9599 75.8298 33.5115 107.1610 29.3505 19.2056 247.9874 248.5943 6.4981 19.3159 61.1660 45.2903 108.8770 40.7620 65.9815 83.8075 46.0318 25.0233 93.3314 64.0953 36.2881 23.9794 0.6789 1.9119 1.7550 17.4917 1.3260 1.6291 98.6302 17 17 15 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.16 -0.06 -0.21 -0.19 0.30 -0.14 -0.02 -0.03 0.10 -0.01 -0.09 0.14 -0.03 0.03 0.14 -0.05 0.07 -0.07 0.10 -0.36 0.19 -0.02 -0.01 0.16 0.03 0.00 0.12 -0.03 0.03 0.02 0.05 -0.16 0.14 0.02 -0.02 0.03 -0.03 -0.02 0.07 0.01 0.01 -0.03 0.01 -0.09 0.09 0.06 -0.04 -0.02 -0.08 0.08 0.00 0.05 0.02 -0.14 0.00 -0.06 0.06 0.10 -0.03 -0.13 -0.10 0.12 -0.04 0.10 0.00 -0.20 -0.06 0.05 -0.01 0.06 -0.06 0.03 -0.11 0.12 -0.02 0.05 0.04 -0.19 0.04 -0.13 0.09 0.00 -0.11 0.17 0.13 0.01 -0.29 -0.07 0.08 -0.04 0.02 -0.02 -0.23 0.09 0.10 0.08 0.01 -0.01 -0.11 -0.01 0.09 -0.17 0.01 -0.10 -0.17 0.06 0.05 0.50 -0.12 -0.13 0.03 -0.07 0.05 -0.07 -0.07 -0.12 -0.05 0.00 0.04 0.19 -0.08 -0.11 0.00 0.01 0.02 -0.03 0.00 -0.01 -0.03 0.00 0.04 0.13 -0.04 -0.06 0.01 0.02 0.00 -0.12 0.04 0.03 -0.02 -0.01 0.05 0.21 -0.04 -0.05 0.08 0.01 0.00 -0.07 0.04 0.03 0.05 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