Gaussian 09 GINC-KIMIK2026 CBGUSER 000157542 EM64L-G09RevD.01 31-Aug-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 439.5177095999999 0 1 AuxInfo=1/0/N:26,20,27,24,18,25,17,23,19,15,16,21,22,3,2,1,4,5,6,14,11,13,12,9,10,7,8/E:(17,18,19)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.2,24.1,25.1,26.1,27.1/rA:33ClClClFFFO1O1O1O1NNNN2C3C3C3C3C3C3C3CC3C3C3CC3HHHHHH/rB:;;;;;;;;;;s7s8;s9s10;;s11;s12s15;s13s15;;s1s16s18;s17s18;s11s14;s4s5s6s18;s2s21;s23;s3s24;s24;s14s25;s20;s11;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3885.inp" -scrdir="/scratch/" chk=000157542.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 000157542 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 35 35 35 19 19 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 8 9 10 11 11 11 12 13 14 14 15 15 16 17 18 18 18 20 21 23 24 24 25 26 26 26 27 19 23 25 22 22 22 12 12 13 13 15 21 29 16 17 21 27 16 17 19 20 19 20 22 28 23 24 25 26 27 30 31 32 33 1.7358 1.7296 1.7204 1.3644 1.3644 1.3634 1.2511 1.251 1.2531 1.2532 1.4172 1.4039 1.0182 1.4279 1.4234 1.3578 1.3518 1.3949 1.3949 1.3948 1.3948 1.3948 1.395 1.4953 1.087 1.3919 1.3905 1.3906 1.4979 1.3855 1.0952 1.0956 1.0924 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 15 15 21 7 7 8 9 9 10 21 11 11 16 12 12 15 13 13 15 19 19 20 1 1 16 17 17 18 11 11 14 4 4 4 5 5 6 2 2 21 23 23 25 3 3 24 24 24 24 30 30 31 14 14 25 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 21 29 29 8 16 16 10 17 17 27 16 17 17 15 19 19 15 20 20 20 22 22 16 18 18 18 28 28 14 23 23 5 6 18 6 18 18 21 24 24 25 26 26 24 27 27 30 31 32 31 32 32 25 33 33 132.4292 111.189 112.2195 122.6562 118.6691 118.6747 122.3059 118.8471 118.8471 116.864 120.1584 119.8428 119.9988 119.4663 120.5301 120.0036 121.2932 118.7053 120.0015 120.0027 121.9474 118.0499 120.6703 119.3301 119.9995 119.9939 120.887 119.1191 117.5205 119.3911 123.0884 105.2798 105.7251 113.4794 105.7213 113.4485 112.4684 121.0401 120.5929 118.367 119.734 120.405 119.8611 122.5379 119.5502 117.9119 109.9158 111.1047 114.341 108.9945 107.7928 104.439 124.0347 114.3849 121.5804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 21 21 29 29 15 15 29 29 7 7 8 8 9 9 10 10 27 27 21 21 11 11 17 17 11 11 16 16 12 12 15 15 13 13 15 15 20 20 22 22 19 19 22 22 19 19 19 20 20 20 11 11 14 14 2 2 21 21 23 23 26 26 23 23 23 25 25 25 3 3 24 24 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 15 15 15 15 21 21 21 21 16 16 16 16 17 17 17 17 21 21 27 27 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 16 17 16 17 14 23 14 23 15 19 15 19 15 20 15 20 11 23 25 33 12 19 12 19 13 20 13 20 1 18 1 18 18 28 18 28 1 16 1 16 17 28 17 28 4 5 6 4 5 6 2 24 2 24 25 26 25 26 3 27 3 27 30 31 32 30 31 32 14 33 14 33 -89.977 89.9461 115.3587 -64.7182 0.0784 -179.9533 154.5476 -25.484 0.0026 179.9551 179.9794 -0.0681 -179.975 0.0185 -0.0138 179.9797 179.9534 -0.0136 0.0036 179.992 -0.1255 179.9217 179.9515 -0.0013 0.061 -179.9324 179.9843 -0.0092 0.0174 -179.9511 179.9696 0.0012 -179.9739 0.0072 0.0197 -179.9992 -179.9595 0.0094 -0.0103 179.9586 -0.0198 179.9988 -179.971 0.0476 -179.9603 -59.8546 60.0788 -0.0102 120.0956 -119.971 0.0464 -179.9513 -179.9871 0.0152 179.9959 -0.0267 -0.0064 179.971 -179.9741 -0.0028 0.0485 -179.9803 -76.3121 44.4123 162.3139 103.6653 -135.6104 -17.7088 179.9766 -0.0111 0.0044 -179.9832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 17391 NPrTT= 88992 LenC2= 13615 LenP2D= 41690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.92D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00410 0.00542 0.00931 0.01220 0.01341 0.01618 0.01631 0.01775 0.01887 0.01979 0.02044 0.02075 0.02149 0.02198 0.02221 0.02235 0.02248 0.02294 0.02303 0.02363 0.02527 0.04190 0.05363 0.07103 0.07516 0.09085 0.09896 0.10783 0.11492 0.15592 0.15728 0.15967 0.15989 0.16006 0.16026 0.19750 0.23306 0.23475 0.23623 0.23852 0.24614 0.24734 0.24798 0.24863 0.24934 0.24966 0.24997 0.25002 0.25037 0.25049 0.25221 0.25342 0.28692 0.30609 0.31150 0.32030 0.32348 0.32714 0.33421 0.34120 0.34222 0.34315 0.34724 0.35285 0.35407 0.35899 0.38882 0.39897 0.41783 0.42138 0.43357 0.44226 0.44517 0.45266 0.45673 0.46308 0.47071 0.47494 0.47839 0.49151 0.49931 0.50660 0.51898 0.53185 0.53593 0.57294 0.73784 0.78524 0.80430 0.82400 0.84397 1.08923 RFO step: Lambda=-1.17823095D-08. 1 2 0.00062831 0.00000050 0.00000047 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.39757 3.43978 3.43118 2.67050 2.67572 2.67152 2.44105 2.41693 2.42981 2.47835 2.60617 2.66060 1.97118 2.81460 2.77635 2.56607 2.55901 2.72862 2.73120 2.66395 2.65606 2.69340 2.64201 2.85347 2.06465 2.68240 2.67629 2.68727 2.85078 2.66445 2.08815 2.08753 2.07760 2.06631 2.24960 1.96578 2.05362 2.18206 2.02167 2.07914 2.13394 2.07611 2.07306 2.08119 2.18481 2.08493 2.01330 2.07721 2.06804 2.12929 2.13639 2.01836 2.12828 2.06982 2.13982 2.07320 2.10794 2.07013 2.10363 2.11876 2.06014 2.10423 2.06413 2.10111 2.11516 1.85229 1.85553 1.94292 1.86130 1.97390 1.96951 2.07985 2.08249 2.12084 2.00583 2.11916 2.15816 2.10875 2.05544 2.11899 1.92695 1.93060 1.94327 1.86452 1.89660 1.89978 2.12410 2.04220 2.11688 -0.49260 2.66839 2.83594 -0.28626 -0.33528 2.88550 2.61139 -0.45102 -0.80997 2.19356 2.35721 -0.92244 -2.94664 0.17622 0.20792 -2.95240 -3.08562 -0.02388 0.02525 -3.11684 -0.19249 3.09221 2.93042 -0.06807 0.04053 -3.08117 -3.08353 0.07796 0.09024 -2.99199 3.08945 0.00721 3.13358 -0.01950 -0.02665 3.10346 -3.03543 0.04807 0.07758 -3.12210 -0.03858 3.11479 3.13049 0.00067 3.09841 -1.10116 1.01364 -0.07182 2.01180 -2.15658 -0.07506 3.07104 -3.13512 0.01098 -3.13624 -0.00242 0.00085 3.13466 3.13939 0.00037 0.00577 -3.13325 -1.05641 1.00366 3.11847 2.07671 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0.00008 0.00004 -0.00003 -0.00001 0.00006 -0.00003 0.00001 -0.00002 0.00004 -0.00007 0.00001 0.00000 -0.00001 0.00020 0.00020 0.00016 0.00016 -0.00021 -0.00027 -0.00017 -0.00024 0.00008 0.00005 0.00004 0.00001 -0.00019 -0.00015 -0.00017 -0.00014 -0.00004 0.00003 -0.00003 0.00002 -0.00004 -0.00002 -0.00004 -0.00002 0.00005 0.00001 0.00005 0.00001 0.00009 0.00003 0.00007 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00005 0.00000 -0.00010 -0.00005 -0.00001 -0.00002 0.00004 0.00003 0.00013 0.00008 0.00009 0.00008 0.00003 0.00004 0.00003 0.00007 -0.00003 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00006 0.00004 0.00003 0.00001 0.00196 0.00195 0.00186 0.00199 0.00199 0.00189 -0.00003 -0.00008 -0.00001 -0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 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0.00006 0.00000 0.00004 0.00009 0.00003 0.00007 -0.00006 0.00001 -0.00002 0.00005 -0.00002 -0.00008 0.00000 0.00001 0.00009 -0.00009 -0.00004 0.00008 0.00001 0.00005 -0.00003 0.00002 0.00006 -0.00009 -0.00004 0.00002 -0.00002 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00006 0.00004 -0.00002 0.00009 -0.00006 -0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00003 -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 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00005 0.00005 0.00004 -0.00004 0.00000 0.00001 -0.00010 0.00008 0.00004 -0.00002 -0.00002 0.00001 -0.00004 0.00004 -0.00004 0.00007 -0.00005 0.00001 0.00001 -0.00002 0.00023 0.00021 0.00028 0.00027 -0.00046 -0.00041 -0.00053 -0.00047 -0.00013 -0.00007 -0.00013 -0.00006 -0.00026 -0.00023 -0.00031 -0.00028 0.00005 -0.00001 0.00002 0.00000 0.00015 0.00009 0.00017 0.00010 0.00001 -0.00002 0.00000 -0.00003 -0.00017 -0.00015 -0.00011 -0.00008 -0.00009 -0.00003 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00008 0.00002 0.00009 0.00003 0.00002 -0.00004 -0.00003 0.00001 -0.00005 -0.00004 -0.00002 -0.00005 0.00004 0.00001 -0.00004 0.00001 -0.00002 0.00004 0.00009 0.00003 0.00003 -0.00003 0.00202 0.00196 0.00190 0.00209 0.00202 0.00196 -0.00009 -0.00007 -0.00003 -0.00001 3.39756 3.43970 3.43118 2.67051 2.67580 2.67142 2.44101 2.41701 2.42982 2.47841 2.60614 2.66062 1.97124 2.81451 2.77631 2.56609 2.55900 2.72862 2.73124 2.66396 2.65607 2.69340 2.64200 2.85346 2.06465 2.68237 2.67631 2.68724 2.85077 2.66447 2.08813 2.08755 2.07760 2.06631 2.24961 1.96572 2.05366 2.18204 2.02176 2.07908 2.13389 2.07614 2.07308 2.08118 2.18483 2.08491 2.01330 2.07724 2.06802 2.12929 2.13642 2.01835 2.12826 2.06982 2.13981 2.07320 2.10794 2.07013 2.10363 2.11877 2.06012 2.10423 2.06412 2.10111 2.11517 1.85227 1.85555 1.94292 1.86131 1.97386 1.96956 2.07989 2.08246 2.12083 2.00584 2.11907 2.15825 2.10879 2.05542 2.11898 1.92696 1.93056 1.94331 1.86449 1.89667 1.89974 2.12411 2.04221 2.11686 -0.49237 2.66860 2.83623 -0.28599 -0.33574 2.88509 2.61086 -0.45149 -0.81011 2.19349 2.35708 -0.92251 -2.94690 0.17599 0.20761 -2.95268 -3.08557 -0.02389 0.02528 -3.11684 -0.19234 3.09230 2.93058 -0.06796 0.04054 -3.08119 -3.08353 0.07793 0.09007 -2.99214 3.08934 0.00713 3.13349 -0.01953 -0.02670 3.10346 -3.03542 0.04806 0.07758 -3.12212 -0.03849 3.11481 3.13058 0.00070 3.09843 -1.10119 1.01361 -0.07180 2.01176 -2.15662 -0.07508 3.07099 -3.13508 0.01099 -3.13628 -0.00241 0.00082 3.13470 3.13948 0.00040 0.00580 -3.13328 -1.05439 1.00562 3.12037 2.07880 -2.14438 -0.02963 3.13038 -0.01067 -0.01365 3.12849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.003882 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.154276e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 8 9 10 11 11 11 12 13 14 14 15 15 16 17 18 18 18 20 21 23 24 24 25 26 26 26 27 19 23 25 22 22 22 12 12 13 13 15 21 29 16 17 21 27 16 17 19 20 19 20 22 28 23 24 25 26 27 30 31 32 33 1.7979 1.8203 1.8157 1.4132 1.4159 1.4137 1.2918 1.279 1.2858 1.3115 1.3791 1.4079 1.0431 1.4894 1.4692 1.3579 1.3542 1.4439 1.4453 1.4097 1.4055 1.4253 1.3981 1.51 1.0926 1.4195 1.4162 1.422 1.5086 1.41 1.105 1.1047 1.0994 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 15 15 21 7 7 8 9 9 10 21 11 11 16 12 12 15 13 13 15 19 19 20 1 1 16 17 17 18 11 11 14 4 4 4 5 5 6 2 2 21 23 23 25 3 3 24 24 24 24 30 30 31 14 14 25 11 11 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 21 29 29 8 16 16 10 17 17 27 16 17 17 15 19 19 15 20 20 20 22 22 16 18 18 18 28 28 14 23 23 5 6 18 6 18 18 21 24 24 25 26 26 24 27 27 30 31 32 31 32 32 25 33 33 128.8927 112.6307 117.6638 125.0228 115.8332 119.126 122.2657 118.9524 118.7776 119.2433 125.1803 119.4578 115.3535 119.0155 118.4899 121.9993 122.4059 115.6438 121.9413 118.5918 122.6027 118.7858 120.7761 118.6099 120.5289 121.3963 118.0371 120.5633 118.2658 120.3847 121.19 106.1284 106.3142 111.3213 106.6449 113.0964 112.8447 119.1664 119.3181 121.515 114.9257 121.4191 123.6537 120.8223 117.7681 121.4094 110.4062 110.6153 111.3412 106.8292 108.6672 108.8495 121.7018 117.0097 121.2885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 21 21 29 29 15 15 29 29 7 7 8 8 9 9 10 10 27 27 21 21 11 11 17 17 11 11 16 16 12 12 15 15 13 13 15 15 20 20 22 22 19 19 22 22 19 19 19 20 20 20 11 11 14 14 2 2 21 21 23 23 26 26 23 23 23 25 25 25 3 3 24 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 15 15 15 15 21 21 21 21 16 16 16 16 17 17 17 17 21 21 27 27 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 16 17 16 17 14 23 14 23 15 19 15 19 15 20 15 20 11 23 25 33 12 19 12 19 13 20 13 20 1 18 1 18 18 28 18 28 1 16 1 16 17 28 17 28 4 5 6 4 5 6 2 24 2 24 25 26 25 26 3 27 3 27 30 31 32 30 31 32 14 33 14 -28.2237 152.8874 162.4876 -16.4014 -19.2102 165.3267 149.6216 -25.8415 -46.4081 125.6819 135.0579 -52.8521 -168.8303 10.0969 11.913 -169.1598 -176.7929 -1.3681 1.4469 -178.582 -11.029 177.1707 167.9005 -3.8998 2.3221 -176.5381 -176.673 4.4668 5.1705 -171.4286 177.0123 0.4132 179.5407 -1.1175 -1.5267 177.8151 -173.9175 2.7542 4.4451 -178.8833 -2.2102 178.4644 179.3637 0.0383 177.5257 -63.0917 58.0773 -4.1148 115.2679 -123.5632 -4.3003 175.9575 -179.6289 0.629 -179.6933 -0.1387 0.0484 179.603 179.874 0.0213 0.3307 -179.5221 -60.5279 57.5055 178.6753 118.9868 -122.9798 -1.81 179.3626 -0.6073 -0.7803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439.5177095999999 AuxInfo=1/0/N:26,20,27,24,18,25,17,23,19,15,16,21,22,3,2,1,4,5,6,14,11,13,12,9,10,7,8/E:(17,18,19)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.2,24.1,25.1,26.1,27.1/rA:33ClClClFFFO1O1O1O1NNNN2C3C3C3C3C3C3C3CC3C3C3CC3HHHHHH/rB:;;;;;;;;;;s7s8;s9s10;;s11;s12s15;s13s15;;s1s16s18;s17s18;s11s14;s4s5s6s18;s2s21;s23;s3s24;s24;s14s25;s20;s11;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.780862 0.000000 9.739079 5.442656 0.000000 4.408331 9.180420 11.056055 0.000000 3.042757 9.122943 11.527416 2.168901 0.000000 3.032203 9.320020 10.640055 2.174596 2.174522 0.000000 4.266813 3.939895 6.427188 7.111895 6.486534 6.468557 0.000000 2.500448 6.081510 8.157518 6.384330 5.275597 5.260040 2.195256 0.000000 6.624030 6.124653 8.199405 4.649220 5.922888 5.910410 6.229003 7.026809 0.000000 6.664474 3.990002 6.463164 6.131223 6.880149 6.863415 4.856867 6.252544 2.195290 0.000000 5.160505 2.984004 5.863696 6.340153 6.382764 6.363358 2.405059 4.060060 4.091978 2.462087 0.000000 3.017045 4.973174 7.281270 6.106000 5.335921 5.318519 1.251097 1.250956 5.994493 5.045018 2.809280 0.000000 5.948494 5.003504 7.307984 4.904714 5.799261 5.784054 5.022685 5.998879 1.253116 1.253179 2.839495 4.894501 0.000000 6.035706 4.001603 3.973891 7.192301 7.572131 6.856705 3.392820 4.900738 4.933255 3.436600 2.361374 3.848760 3.874815 0.000000 4.020169 4.353845 6.877087 4.963588 4.998408 4.980162 2.716727 3.565442 3.580323 2.754199 1.417188 2.438002 2.456520 2.991613 0.000000 2.725501 5.184030 7.523743 4.805917 4.337980 4.319867 2.306092 2.306040 4.721964 4.147563 2.437271 1.427857 3.727691 3.681098 1.394860 0.000000 4.525461 5.177107 7.519578 4.088995 4.638776 4.622568 4.111090 4.721215 2.306002 2.306055 2.433422 3.717309 1.423429 3.678352 1.394887 2.415977 0.000000 2.707447 7.105224 9.187867 2.392289 2.391847 2.377636 4.721751 4.132396 4.095642 4.720586 4.206877 3.725790 3.706867 5.226036 2.789694 2.415856 2.416006 0.000000 1.735781 6.529773 8.669914 3.693271 3.031010 3.014514 3.574232 2.738627 4.926948 4.954931 3.712799 2.451049 4.212943 4.767716 2.415959 1.394799 2.789753 1.394798 0.000000 4.008080 6.524288 8.666448 2.694937 3.447675 3.434298 4.935467 4.947004 2.700907 3.559034 3.710309 4.217562 2.424666 4.765735 2.415999 2.789746 1.394848 1.395002 2.416071 0.000000 6.077581 2.722462 4.460376 7.341769 7.537773 7.212535 2.835322 4.724405 4.761924 2.890758 1.403897 3.537092 3.567837 1.357787 2.581474 3.452880 3.448144 5.256547 4.733475 4.730107 0.000000 3.046094 8.589254 10.522104 1.364380 1.364355 1.363448 6.077245 5.116296 4.994083 6.025986 5.701484 4.978582 4.901450 6.599715 4.284410 3.801078 3.768778 1.495279 2.527545 2.478640 6.728245 0.000000 7.262104 1.729613 4.012148 8.635269 8.774675 8.573256 3.505866 5.631396 5.674859 3.559630 2.413798 4.489560 4.521418 2.417559 3.789859 4.639464 4.633526 6.549671 5.982629 5.978093 1.391925 8.036741 0.000000 8.276548 2.715318 2.732613 9.676692 9.922018 9.506544 4.498662 6.567642 6.613087 4.546046 3.674578 5.513459 5.544535 2.795146 4.964445 5.752620 5.747097 7.635773 7.065538 7.061138 2.389562 9.096304 1.390477 0.000000 8.258927 4.004309 1.720436 9.578142 9.966410 9.249611 4.877565 6.706073 6.748241 4.919690 4.145388 5.728910 5.757572 2.417339 5.201278 5.904609 5.900351 7.628624 7.101778 7.098372 2.741553 9.015991 2.405235 1.390585 0.000000 9.600147 3.035248 3.065487 11.071631 11.268277 10.957977 5.601559 7.735992 7.784688 5.646271 4.920882 6.724334 6.755855 4.293064 6.286968 7.073529 7.067566 9.021701 8.424178 8.419253 3.772195 10.498744 2.507090 1.497929 2.500352 0.000000 7.199491 4.458209 2.688969 8.393605 8.849973 7.978921 4.366334 5.921171 5.957096 4.405932 3.585780 4.967048 4.992884 1.351837 4.341523 4.973983 4.971054 6.508167 6.041017 6.038759 2.308654 7.833208 2.728833 2.378444 1.385469 3.758097 0.000000 4.852996 7.284132 9.312480 2.287114 3.645517 3.636382 6.002358 6.009409 2.396576 3.902751 4.594679 5.304502 2.655365 5.530910 3.406971 3.876658 2.164224 2.145561 3.395106 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0.33581 0.24877 0.36085 1.13269 0.85885 0.98812 0.92040 1.24351 1.01927 1.05386 0.36048 0.23977 0.35430 1.13267 0.85884 0.98485 0.92921 0.90408 1.39250 1.02665 0.17021 0.43306 0.34807 1.15899 0.83118 0.80666 0.76558 0.91417 1.23385 1.00078 0.07279 0.43892 0.20766 1.15948 0.83053 0.89287 0.58777 0.98072 1.00095 1.00117 0.09505 0.15018 0.28992 1.15950 0.83051 0.89513 0.58548 0.98011 1.00664 0.99071 0.10117 0.13636 0.29044 1.15971 0.83032 0.88559 0.74406 1.10968 0.88203 0.95359 0.20968 0.29591 -0.05413 1.17431 0.81383 0.76648 0.32075 0.86129 0.94323 0.79016 -0.05273 0.04663 0.15789 1.17418 0.81377 0.76096 0.28884 0.91173 0.85820 0.87586 -0.26051 -0.10711 0.16191 1.17420 0.81378 0.76365 0.32233 0.92302 0.85240 0.86823 -0.16309 -0.12159 0.18898 1.17418 0.81391 0.75229 0.37401 0.88858 0.92961 0.84879 -0.08379 -0.40514 0.20234 1.17435 0.81371 0.73997 0.78643 0.91393 0.87541 0.80776 0.23477 0.08639 0.23932 1.17434 0.81385 0.75503 0.63840 0.91880 0.97958 0.73069 0.22001 0.23484 0.18285 1.17432 0.81396 0.77598 0.19078 0.86635 0.82608 0.88219 0.00320 0.16862 -0.00633 1.17466 0.81378 0.81555 0.27018 0.90936 0.71861 0.73788 0.10862 0.11080 0.07962 1.17421 0.81380 0.72942 0.76227 0.95622 0.89875 0.79237 0.10112 0.26425 -0.02713 1.17434 0.81390 0.76054 0.25844 0.92592 0.76396 0.91651 -0.18074 0.17565 -0.31801 1.17425 0.81384 0.73555 0.71235 0.85849 0.87532 0.90730 0.01831 0.26387 -0.05908 1.17412 0.81430 0.72171 0.71802 0.88184 0.93969 0.94182 0.14798 0.23477 0.21931 1.17435 0.81402 0.76706 0.47261 0.88108 0.76868 0.96347 0.16979 0.20174 0.18608 0.50131 0.16355 0.48993 0.19377 0.50769 0.23035 0.50897 0.24181 0.51030 0.23863 0.51740 0.20934 1.1319 -0.6430 1.3754 1.8937 -170.3017 -194.4052 -168.2600 0.9832 -0.1956 -1.5487 7.3539 -16.7496 9.3957 0.9832 -0.1956 -1.5487 -7.1891 -35.9344 4.0713 -60.3318 -13.0844 33.8581 -51.8501 -20.4804 -15.0600 0.8951 -12277.0076 -2880.9597 -1563.2756 127.9996 197.3036 131.1052 12.4856 64.3435 11.4992 -2462.6100 -2368.6804 -687.8895 3.4815 33.4998 47.8115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439.5177095999999 AuxInfo=1/0/N:26,20,27,24,18,25,17,23,19,15,16,21,22,3,2,1,4,5,6,14,11,13,12,9,10,7,8/E:(17,18,19)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.2,24.1,25.1,26.1,27.1/rA:33ClClClFFFO1O1O1O1NNNN2C3C3C3C3C3C3C3CC3C3C3CC3HHHHHH/rB:;;;;;;;;;;s7s8;s9s10;;s11;s12s15;s13s15;;s1s16s18;s17s18;s11s14;s4s5s6s18;s2s21;s23;s3s24;s24;s14s25;s20;s11;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.055631 0.000000 8.786716 5.620941 0.000000 4.525195 9.206261 11.553450 0.000000 3.120664 9.295759 11.331297 2.261323 0.000000 3.117131 9.483645 10.698385 2.262296 2.269395 0.000000 4.052648 4.575710 5.978275 7.022858 6.155989 6.512122 0.000000 2.916094 6.247565 5.946452 6.686631 5.778530 5.485610 2.280512 0.000000 6.724948 6.066475 9.844372 4.545912 5.920230 5.949494 6.470779 7.139984 0.000000 6.858838 3.811222 8.110323 6.148626 6.937672 7.063239 5.241885 6.382754 2.274585 0.000000 5.300556 3.043677 5.976525 6.385265 6.516202 6.465302 2.948683 4.011748 4.179851 2.598825 0.000000 3.051945 5.278533 6.115657 6.211063 5.416046 5.437772 1.291750 1.278984 6.166346 5.283818 2.975257 0.000000 6.070901 4.912071 8.681212 4.861896 5.819643 5.888149 5.279972 6.099280 1.285798 1.311488 2.911563 5.064843 0.000000 5.293661 4.077652 4.051719 7.529684 7.430664 6.890333 3.011865 2.992984 6.157047 4.802544 2.374219 2.691799 4.996177 0.000000 4.152287 4.357663 6.910294 5.067860 5.155954 5.126313 2.915281 3.570562 3.696406 2.886450 1.379125 2.527764 2.554068 2.943842 0.000000 2.795268 5.357463 6.986407 4.870361 4.439906 4.395662 2.358759 2.389264 4.813168 4.310022 2.506300 1.489423 3.821075 3.061103 1.443924 0.000000 4.607825 5.134495 8.197678 4.101920 4.688893 4.721819 4.225568 4.787327 2.375014 2.394506 2.439534 3.806128 1.469179 4.243822 1.445291 2.441517 0.000000 2.778141 7.206440 9.279803 2.414300 2.441790 2.436420 4.646863 4.376200 4.107068 4.825333 4.275815 3.806378 3.743087 5.261849 2.898867 2.461696 2.444908 0.000000 1.797919 6.692528 8.215110 3.758595 3.122600 3.078225 3.462880 2.977291 4.979373 5.090871 3.782205 2.491727 4.278895 4.319656 2.495882 1.409700 2.813273 1.425284 0.000000 4.072528 6.513805 9.254658 2.700125 3.472818 3.525350 4.920987 5.094019 2.711772 3.622935 3.734189 4.288884 2.433377 5.213392 2.492747 2.811096 1.405526 1.398093 2.427623 0.000000 5.768703 2.801181 4.571364 7.518770 7.508120 7.272700 2.891759 3.764785 5.478993 3.781495 1.407930 3.008088 4.238234 1.357905 2.514460 3.145448 3.752793 5.292774 4.526812 4.960294 0.000000 3.116843 8.702630 10.628272 1.413166 1.415929 1.413706 5.949903 5.429339 4.980868 6.120757 5.783650 5.063300 4.929536 6.658219 4.408055 3.861751 3.811935 1.509989 2.575018 2.503574 6.782899 0.000000 7.076687 1.820254 4.096804 8.811438 8.800129 8.674359 3.697651 4.889155 6.300264 4.277742 2.453335 4.163092 5.067778 2.419753 3.761052 4.476525 4.878460 6.622144 5.876959 6.182195 1.419465 8.125772 0.000000 7.878349 2.800646 2.822212 9.990021 9.906038 9.637260 4.466099 5.349037 7.621041 5.629884 3.755803 4.908258 6.410832 2.863383 4.978739 5.484891 6.169824 7.747212 6.874720 7.424211 2.474317 9.226181 1.416233 0.000000 7.451762 4.089624 1.815700 9.932670 9.776472 9.271754 4.476869 4.739535 8.088645 6.339498 4.164849 4.636621 6.900007 2.414226 5.147808 5.360281 6.428141 7.655698 6.661933 7.536637 2.758671 9.062582 2.392788 1.422041 0.000000 9.301843 3.108427 3.202794 11.351952 11.274680 11.102447 5.673283 6.750238 8.661566 6.526819 5.003595 6.285157 7.480342 4.371797 6.303651 6.891127 7.418429 9.136621 8.295002 8.730683 3.861106 10.631120 2.551268 1.508569 2.583728 0.000000 6.220999 4.573911 2.769517 8.787182 8.615811 7.969535 3.822050 3.579465 7.432584 5.977125 3.615981 3.627937 6.280955 1.354171 4.294727 4.295193 5.592244 6.522081 5.495124 6.546458 2.339721 7.866061 2.754894 2.469827 1.409967 3.873524 0.000000 4.943079 7.189498 10.197962 2.305398 3.681482 3.772842 5.972620 6.175017 2.308090 3.878250 4.585366 5.379887 2.580251 6.184454 3.464132 3.903320 2.147749 2.168365 3.428154 1.092564 5.865777 2.707934 7.020595 8.296432 8.471022 9.554505 7.514731 0.000000 6.135031 2.641089 6.530425 6.628552 6.970948 7.026705 3.791913 5.041627 3.689598 1.731786 1.043106 3.958561 2.437881 3.258529 2.024143 3.363293 2.528328 4.750392 4.511797 3.928827 2.105717 6.224090 2.670159 4.058127 4.729330 5.096808 4.398038 4.592397 0.000000 9.418536 3.014313 3.936359 11.567425 11.344908 11.386907 5.557821 6.921015 8.912425 6.715806 5.224908 6.368755 7.703716 4.862453 6.504172 7.054147 7.629928 9.327056 8.458716 8.938452 4.207741 10.822021 2.868744 2.158533 3.294626 1.105001 4.493900 9.771985 5.281923 0.000000 9.878488 2.970672 3.977094 11.520707 11.637137 11.439734 6.341807 7.471508 8.449855 6.287820 5.180140 6.912621 7.345378 4.866647 6.538912 7.320820 7.496097 9.418057 8.716971 8.858607 4.201161 10.921030 2.852096 2.160921 3.318869 1.104672 4.516044 9.591048 5.069580 1.774300 0.000000 9.879359 4.205088 2.626903 12.154906 12.035843 11.753095 6.344518 7.182063 9.613608 7.530249 5.891124 6.890530 8.437045 4.891129 7.140180 7.609538 8.307632 9.907052 8.993499 9.582696 4.640098 11.380501 3.462688 2.166025 2.701672 1.099419 4.107137 10.435595 6.074288 1.790930 1.792705 0.000000 6.164010 5.666340 2.902702 8.985486 8.753253 7.911043 4.357221 3.521518 8.082560 6.831286 4.465116 3.935686 6.990764 2.091481 4.912365 4.664601 6.177967 6.769611 5.686159 6.967286 3.313824 7.996978 3.847996 3.465065 2.187463 4.767914 1.093442 7.945648 5.316017 5.411291 5.444299 4.818268 0.000000 0.2647601 0.0876989 0.0716146 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= 280 280 280 281 281 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 17391 NPrTT= 88992 LenC2= 13515 LenP2D= 41293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.09D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 280 280 280 280 280 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2695.91604182863 -2696.00507392485 -0.089032096224 -2695.22145977907 0.783614145783 -2695.81689821978 -0.595438440708 -2695.93932493319 -0.122426713412 -2696.42546015749 -0.486135224305 -2696.46508461379 -0.039624456293 -2696.51653458213 -0.051449968343 -2696.57033752198 -0.053802939852 -2696.58031645528 -0.009978933297 -2696.58132991239 -0.001013457114 -2696.58142999373 -0.000100081341 -2696.58144064175 -0.000010648016 -2696.58144341180 -0.000002770053 -2696.58144721683 -0.000003805029 -2696.58145122194 -0.000004005105 -2696.58144234405 0.000008877889 -2696.58145127543 -0.000008931383 -2696.58145188658 -0.000000611150 -2696.58145188894 -0.000000002359 -2696.58145189121 -0.000000002273 -2696.58145189166 -0.000000000450 -2696.58145189157 0.000000000087 -2696.58145189164 -0.000000000068 -2696.58145189 24 2.689565910740e+03 -1.254641680419e+04 4.071588355875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303196 IEndB= 303196 NGot= 939524096 MDV= 939331483 LenX= 939331483 LenY= 939237406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.45329509e-01 -2.52958345e-01 5.41112003e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 17 9 9 9 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.037259771 0.013622856 -0.009114499 0.000517335 -0.000129613 0.039857300 0.033735124 0.001596715 -0.027110085 -0.004369579 -0.040778800 -0.002333152 -0.021005764 0.018298495 0.034003623 -0.003130651 0.019251211 -0.040094358 0.046971040 0.010672012 0.011348775 -0.014180110 0.047651942 -0.000463220 -0.031788670 -0.039219913 -0.010689755 0.046716638 -0.008366417 0.014925785 0.003390452 -0.011517908 0.016370122 0.009151186 0.000893678 0.000385174 0.002252528 -0.002586183 -0.000583794 -0.000890107 0.001648541 0.004196546 0.045319300 0.001279905 -0.007034902 -0.010976553 -0.012804630 -0.011155862 -0.026616461 0.013799373 0.000635442 -0.000066462 -0.017109100 0.000896637 -0.001855779 0.004910747 -0.000037776 -0.007528185 -0.002940378 0.000070663 -0.045064955 0.008090798 -0.004341526 0.012340535 0.003856441 0.002449392 0.004743430 0.000531038 -0.027174822 0.032505292 -0.002980288 0.015182778 -0.029421938 -0.000959090 0.009256813 0.006587147 -0.005155418 0.006598937 -0.019045104 0.000587648 -0.018503961 0.001373403 -0.005163790 -0.000207914 0.004573232 -0.004080555 0.005029528 0.002578128 0.004903026 0.005113938 -0.002240147 0.000166858 0.008020806 0.000725197 0.001940975 -0.008504949 0.001960268 0.000089824 -0.006991684 0.047651942 0.017860781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2696.66824365799 -2696.66825995799 -0.000016300000 -2696.66825978686 0.000000171137 -2696.66825995958 -0.000000172722 -2696.66825996851 -0.000000008933 -2696.66825996983 -0.000000001321 -2696.66825996997 -0.000000000138 -2696.66825996995 0.000000000016 -2696.66825996995 0.000000000005 -2696.66825997 9 2.687275274919e+03 -1.244392417197e+04 4.021611008732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303196 IEndB= 303196 NGot= 939524096 MDV= 939331483 LenX= 939331483 LenY= 939237406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.756484 -100.747900 -100.738621 -24.329206 -24.323108 -24.322361 -18.835749 -18.834462 -18.833561 -18.830533 -14.247204 -14.244521 -14.090489 -14.050154 -10.182141 -10.048991 -10.045781 -10.035036 -10.027263 -10.022270 -10.013741 -10.007218 -9.997839 -9.989044 -9.987107 -9.985323 -9.929356 -9.235333 -9.226683 -9.217489 -7.061974 -7.052484 -7.047423 -7.045910 -7.043421 -7.038773 -7.038261 -7.029454 -7.029032 -1.212186 -1.143946 -1.143420 -1.136418 -1.131317 -0.989678 -0.987950 -0.960147 -0.912783 -0.881629 -0.842484 -0.837511 -0.825341 -0.796766 -0.784021 -0.762410 -0.731813 -0.699494 -0.690007 -0.680092 -0.672145 -0.619197 -0.616540 -0.596574 -0.579654 -0.556831 -0.546143 -0.538812 -0.538063 -0.527392 -0.520543 -0.507665 -0.505253 -0.499361 -0.491942 -0.488088 -0.471706 -0.467156 -0.453905 -0.446942 -0.441428 -0.439798 -0.422887 -0.413792 -0.411346 -0.407669 -0.405230 -0.401387 -0.394295 -0.382344 -0.380793 -0.373197 -0.370762 -0.367485 -0.363637 -0.350171 -0.339272 -0.328915 -0.321474 -0.319034 -0.302028 -0.301694 -0.296025 -0.293954 -0.293144 -0.284371 -0.279151 -0.276491 -0.275566 -0.263530 -0.260821 -0.238396 -0.174080 -0.163121 -0.118722 -0.101859 -0.094049 -0.075796 -0.071506 -0.069268 -0.030394 -0.001694 0.000885 0.016509 0.027672 0.040857 0.049301 0.069870 0.078616 0.079614 0.101747 0.109496 0.117168 0.121500 0.125326 0.129641 0.133335 0.140702 0.149674 0.153340 0.168780 0.176377 0.193402 0.195812 0.203695 0.211500 0.214973 0.217449 0.220562 0.230571 0.234481 0.236388 0.244265 0.250864 0.256899 0.260393 0.275095 0.279117 0.281430 0.290135 0.295312 0.304112 0.306292 0.316146 0.319119 0.326938 0.331378 0.334776 0.341293 0.348548 0.357480 0.361355 0.365964 0.375082 0.376456 0.383185 0.390849 0.410405 0.422206 0.440350 0.447226 0.455670 0.459722 0.470519 0.482199 0.491297 0.495962 0.501564 0.502405 0.512906 0.516234 0.519674 0.528974 0.547587 0.552083 0.565973 0.572773 0.580051 0.598273 0.608395 0.622270 0.631402 0.645697 0.649201 0.663947 0.670534 0.675192 0.678588 0.686572 0.689874 0.696452 0.711354 0.720277 0.724478 0.735963 0.743501 0.747439 0.757134 0.767445 0.778477 0.793701 0.804299 0.818686 0.827287 0.832679 0.860667 0.870657 0.879818 0.890505 0.898993 0.917380 0.929410 0.935757 0.943913 0.952327 0.956727 0.984673 0.990788 1.014830 1.034609 1.036789 1.040112 1.055030 1.066901 1.075375 1.081884 1.092929 1.110877 1.146925 1.154967 1.180267 1.202084 1.212140 1.224331 1.259080 1.270504 1.335114 1.354565 1.367247 1.414431 1.526475 1.555572 1.635727 1.701522 1.727059 1.769170 1.848760 2.177346 5.843356 5.846276 5.848207 5.866794 5.870617 5.881630 5.890312 5.908832 5.916148 8.806055 8.837357 8.849141 22.163759 22.280149 22.371069 22.492510 22.515421 22.536439 22.547197 22.593382 22.608142 22.613588 22.643694 22.705156 22.725002 31.296651 31.319467 31.476237 31.525973 41.422378 41.455034 41.510600 41.525741 52.884432 52.916309 53.044694 217.708417 217.749150 217.764467 137.016714 137.016820 137.016837 37.166477 37.166673 37.166760 29.116571 29.116451 29.116153 29.116323 22.046986 22.047192 22.043207 22.044670 15.965198 15.956015 15.955079 15.955358 15.953582 15.952931 15.953962 15.954642 15.952372 15.955445 15.952188 15.954307 15.955334 21.398397 21.398502 21.398365 20.478242 20.479478 20.497773 20.498979 20.479137 20.497726 20.497937 20.497870 20.497877 3.288435 2.496521 2.482387 3.867682 3.872758 2.721231 2.816579 1.942912 1.846650 1.906818 2.286894 2.213922 2.463469 2.058190 2.271713 2.412405 2.141170 2.209866 1.698333 2.060922 2.115318 2.202018 1.917921 1.960951 2.107293 1.962670 2.266382 1.823024 2.636484 2.343357 1.744902 1.976423 1.989532 1.785536 2.097659 1.947429 2.427553 2.033640 2.120745 1.765901 1.478871 1.792879 1.367932 2.186179 2.779391 2.672384 1.975480 1.591205 1.474369 3.018372 2.687247 2.905016 1.477673 2.217542 3.315751 1.800670 1.763467 1.801150 2.411145 2.346318 2.434360 2.443242 2.369830 2.456686 2.088563 2.204200 2.184636 2.385868 2.010094 2.508156 2.085127 1.885708 2.452671 2.628889 1.971580 1.697988 2.076373 1.911253 2.854661 2.789077 2.822980 2.990601 3.023959 3.034572 4.121776 2.391256 2.976289 2.715174 2.581354 1.592292 2.196197 1.592808 1.691856 2.066957 2.583669 2.578045 1.696677 1.820595 1.895146 1.050577 1.858542 2.963160 1.461123 2.216246 1.277558 1.365051 2.292183 2.050257 1.857409 1.607955 1.671615 1.712472 1.799030 1.582875 1.898802 1.696526 1.974344 1.600443 2.229929 1.665554 2.050621 1.744233 1.872252 1.946969 2.621761 1.890837 2.276722 2.457945 1.848280 2.274131 2.078813 2.380385 2.000462 2.014849 1.912268 1.918933 1.785678 1.787742 2.050048 2.301787 2.067709 2.448438 2.372981 2.378307 2.429361 2.451930 2.778757 2.761512 2.201362 2.935368 2.720439 2.598761 2.330585 2.478183 2.409679 2.636771 2.584281 2.984807 2.558048 2.445082 2.820693 2.621554 2.690775 2.618105 2.798392 3.101213 2.589951 2.654863 2.654353 2.650786 2.819388 2.442689 2.514986 2.588169 2.695685 2.776324 2.832425 2.735304 2.934897 2.621041 2.574457 2.699822 2.588955 2.739095 2.882146 2.914461 3.187921 2.693329 2.953177 2.810194 2.714304 2.863469 3.133218 3.135683 3.012268 2.838372 3.015330 2.843951 3.078033 3.003145 2.632551 2.860342 3.182648 3.246240 3.394818 3.055421 3.019598 3.224037 3.357140 3.302703 3.525834 3.635335 3.820542 3.206446 3.291731 2.807871 3.220519 3.921027 3.657098 4.001195 4.225672 4.916533 5.054412 5.335212 5.382358 6.291028 6.378726 6.493160 16.515275 16.511742 16.515238 16.573716 16.582441 16.573582 16.511740 16.502167 16.505560 34.870087 34.904874 34.912282 57.408426 57.407347 57.392310 57.409557 57.412269 57.410505 57.407954 57.392575 57.393481 57.394057 57.400710 57.387851 57.386634 80.066506 80.066600 80.070802 80.070260 105.850680 105.847893 105.839511 105.837807 135.442071 135.436731 135.431627 561.962763 562.021575 562.025669 2.687275274919D+03 PT18444.900S 2017-08-31T03:02:19.000+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 31 32 33 Cl Cl Cl F F F O O O O N N N N C C C C C C C C C C C C C H H H H H H 0.184479 0.013797 0.011172 -0.137105 -0.129109 -0.127899 -0.151258 -0.168503 -0.171234 -0.180128 -0.430590 0.011365 0.023943 -0.016442 0.178136 0.522178 0.378098 0.505215 -0.672029 -0.648402 0.304857 0.260938 -0.465277 0.709484 -0.300188 -0.793564 -0.398878 0.335144 0.316300 0.261958 0.249225 0.251067 0.273251 0.00000 -24.32236 -18.83575 -18.83446 -18.83356 -18.83053 -14.24720 -14.24452 -14.09049 -14.05015 -10.18214 -10.04899 -10.04578 -10.03504 -10.02726 -10.02227 -10.01374 -10.00722 -9.99784 -9.98904 -9.98711 -9.98532 -9.92936 -9.23533 -9.22668 -9.21749 -7.06197 -7.05248 -7.04742 -7.04591 -7.04342 -7.03877 -7.03826 -7.02945 -7.02903 -1.21219 -1.14395 -1.14342 -1.13642 -1.13132 -0.98968 -0.98795 -0.96015 -0.91278 -0.88163 -0.84248 -0.83751 -0.82534 -0.79677 -0.78402 -0.76241 -0.73181 -0.69949 -0.69001 -0.68009 -0.67215 -0.61920 -0.61654 -0.59657 -0.57965 -0.55683 -0.54614 -0.53881 -0.53806 -0.52739 -0.52054 -0.50766 -0.50525 -0.49936 -0.49194 -0.48809 -0.47171 -0.46716 -0.45390 -0.44694 -0.44143 -0.43980 -0.42289 -0.41379 -0.41135 -0.40767 -0.40523 -0.40139 -0.39429 -0.38234 -0.38079 -0.37320 -0.37076 -0.36749 -0.36364 -0.35017 -0.33927 -0.32891 -0.32147 -0.31903 -0.30203 -0.30169 -0.29602 -0.29395 -0.29314 -0.28437 -0.27915 -0.27649 -0.27557 -0.26353 -0.26082 -0.23840 -0.17408 -0.16312 -0.11872 -0.10186 -0.09405 -0.07580 -0.07151 -0.06927 -0.03039 -0.00169 0.00088 0.01651 0.02767 0.04086 0.04930 0.06987 0.07862 0.07961 0.10175 0.10950 0.11717 0.12150 0.12533 0.12964 0.13333 0.14070 0.14967 0.15334 0.16878 0.17638 0.19340 0.19581 0.20369 0.21150 0.21497 0.21745 0.22056 0.23057 0.23448 0.23639 0.24427 0.25086 0.25690 0.26039 0.27510 0.27912 0.28143 0.29014 0.29531 0.30411 0.30629 0.31615 0.31912 0.32694 0.33138 0.33478 0.34129 0.34855 0.35748 0.36135 0.36596 0.37508 0.37646 0.38319 0.39085 0.41040 0.42221 0.44035 0.44723 0.45567 0.45972 0.47052 0.48220 0.49130 0.49596 0.50156 0.50241 0.51291 0.51623 0.51967 0.52897 0.54759 0.55208 0.56597 0.57277 0.58005 0.59827 0.60840 0.62227 0.63140 0.64570 0.64920 0.66395 0.67053 0.67519 0.67859 0.68657 0.68987 0.69645 0.71135 0.72028 0.72448 0.73596 0.74350 0.74744 0.75713 0.76745 0.77848 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5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74387 1.22395 0.97555 1.00866 1.10530 0.91896 1.80082 1.78596 1.79986 0.22662 0.22839 0.22728 0.90827 0.71255 0.88895 0.83684 0.60980 0.88405 0.74385 1.22399 0.97517 1.00930 1.09466 0.93249 1.80324 1.79826 1.78552 0.22682 0.22777 0.22868 0.93399 0.86482 0.70364 0.94006 0.87976 0.63280 0.74384 1.22400 0.97500 1.00957 1.09300 0.93274 1.79123 1.79922 1.79676 0.22805 0.22778 0.22768 0.77832 0.87618 0.84805 0.73683 0.89823 0.83692 1.13103 0.86123 1.03173 0.90956 1.34499 1.16626 1.39932 0.45449 0.36184 0.49486 1.13105 0.86122 1.03248 0.91365 1.33397 1.25780 1.31294 0.44817 0.41177 0.44457 1.13104 0.86122 1.03252 0.91361 1.40619 1.39293 1.10615 0.48757 0.48776 0.32638 1.13279 0.85876 0.99422 0.93706 1.04083 1.25283 0.98369 0.31487 0.41080 0.24938 1.13280 0.85874 0.99696 0.93453 1.16131 1.13244 0.98128 0.37465 0.33009 0.23777 1.13277 0.85879 0.99414 0.93170 1.11280 1.05182 1.11916 0.30960 0.28333 0.37874 1.13273 0.85887 0.98473 0.94527 0.90279 1.33089 1.06157 0.19968 0.44712 0.37299 1.15908 0.83108 0.81904 0.76498 0.94391 1.09006 1.10052 0.07893 0.31957 0.32069 1.15965 0.83051 0.89005 0.66026 0.97902 0.98321 0.94710 0.26132 0.21485 0.07456 1.15964 0.83050 0.89017 0.65255 0.94829 0.98769 0.97696 0.09485 0.16066 0.27734 1.15969 0.83033 0.88395 0.74777 1.12255 0.88766 0.93703 0.22938 0.21223 0.02463 1.17435 0.81395 0.76531 0.32161 0.85814 0.90741 0.80929 -0.06133 -0.01798 0.14050 1.17427 0.81389 0.75697 0.31998 0.87421 0.81625 0.90282 -0.20867 -0.16043 0.15426 1.17425 0.81389 0.75192 0.40377 0.93196 0.79703 0.87775 -0.13672 -0.04301 0.18962 1.17420 0.81401 0.74782 0.39482 0.86788 0.91151 0.87110 -0.12405 -0.26756 0.15470 1.17444 0.81377 0.73481 0.82950 0.91875 0.82179 0.80142 0.18988 0.06753 0.21257 1.17435 0.81389 0.75418 0.63854 0.92955 0.93860 0.75464 0.19515 0.20733 0.19111 1.17430 0.81409 0.76951 0.22467 0.87130 0.84161 0.86553 0.01649 0.15350 0.00033 1.17485 0.81375 0.80968 0.35121 0.88927 0.69171 0.70943 0.10473 0.10416 0.08239 1.17442 0.81377 0.73032 0.82709 0.93542 0.84747 0.77285 0.08799 0.20993 0.03882 1.17443 0.81394 0.76294 0.31118 0.91934 0.78147 0.86945 -0.15825 0.06570 -0.21002 1.17446 0.81381 0.73878 0.76924 0.83704 0.83691 0.87269 0.03498 0.17815 0.00658 1.17416 0.81432 0.72234 0.72627 0.86605 0.94312 0.93628 0.14140 0.22371 0.21748 1.17439 0.81406 0.76852 0.49533 0.86565 0.80168 0.92567 0.14198 0.19728 0.15756 0.49831 0.17244 0.45719 0.17283 0.50286 0.23456 0.50332 0.23865 0.50632 0.24532 0.50956 0.20675 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl Cl F F F O O O O N N N N C C C C C C C C C C C C C H H H H H H 0.114299 -0.004841 -0.023391 -0.155299 -0.147618 -0.145378 -0.175231 -0.140555 -0.172844 -0.236637 -0.427857 -0.000524 0.021343 -0.035231 0.288753 0.556461 0.239550 0.455556 -0.564452 -0.597350 0.268664 0.268828 -0.438075 0.669829 -0.262642 -0.765132 -0.342117 0.329251 0.369979 0.262587 0.258027 0.248355 0.283691 0.00000 1.69726819e+00 -1.08160360e-01 2.25376902e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3140 -0.2749 0.0573 4.3232 -166.8384 -191.5733 -176.8191 -2.8269 -0.9176 5.1219 11.5718 -13.1630 1.5912 -2.8269 -0.9176 5.1219 36.1899 -4.2150 16.8805 -59.1792 -15.5899 43.9590 -51.5753 -7.1027 -20.0598 -0.7814 -12149.7697 -3099.8259 -1689.7290 -393.3972 134.0462 -495.5687 784.9267 -2.0058 660.8498 -2533.6396 -2359.8009 -800.8582 216.6205 29.5350 -113.5846 0 -2696.66826 4.739E-9 1.131E-5 8.6033811,-9.7863919,1.1830107,-2.1017484,-0.6821797,3.8080082 C01 [X(C13H6Cl3F3N4O4)] 1.6972682 -0.1081604 0.0225377 @ 0.000000201 -0.000001357 0.000006496 0.000005803 0.000004879 -0.000012771 -0.000002403 0.000009608 -0.000002892 0.000000130 -0.000003718 -0.000000516 -0.000009583 0.000011474 0.000016217 0.000002490 -0.000004808 0.000024557 -0.000007380 0.000002476 -0.000010932 -0.000004644 0.000020721 -0.000022214 -0.000000817 -0.000012654 -0.000006519 0.000020176 -0.000012087 0.000001044 -0.000005325 0.000011910 -0.000006326 0.000001600 -0.000038216 0.000050992 -0.000021925 0.000015325 -0.000011966 0.000001752 0.000005786 -0.000006138 0.000008828 0.000009192 0.000000021 0.000014494 0.000012690 -0.000002210 0.000005528 -0.000013282 0.000000669 0.000000704 -0.000005908 0.000006079 -0.000003686 0.000003948 0.000001701 -0.000004021 -0.000000382 -0.000009042 0.000003477 0.000003652 0.000002042 0.000008869 -0.000009103 -0.000041939 -0.000005583 -0.000004880 0.000010855 0.000002014 0.000006796 -0.000011684 0.000004505 0.000002873 0.000010580 -0.000001149 -0.000002748 -0.000000167 -0.000009411 0.000002577 0.000003882 0.000001988 -0.000004079 -0.000004801 -0.000000454 -0.000018212 0.000000392 -0.000003282 -0.000004811 0.000005522 -0.000001052 0.000001606 0.000000788 -0.000001669 0.000003384 0.000004928 -0.000000175 0.000007346 0.000003353 439.5177095999999 AuxInfo=1/0/N:26,20,27,24,18,25,17,23,19,15,16,21,22,3,2,1,4,5,6,14,11,13,12,9,10,7,8/E:(17,18,19)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.2,24.1,25.1,26.1,27.1/rA:33ClClClFFFO1O1O1O1NNNN2C3C3C3C3C3C3C3CC3C3C3CC3HHHHHH/rB:;;;;;;;;;;s7s8;s9s10;;s11;s12s15;s13s15;;s1s16s18;s17s18;s11s14;s4s5s6s18;s2s21;s23;s3s24;s24;s14s25;s20;s11;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000157542 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H6Cl3F3N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 439.5177095999999 0 1 AuxInfo=1/0/N:26,20,27,24,18,25,17,23,19,15,16,21,22,3,2,1,4,5,6,14,11,13,12,9,10,7,8/E:(17,18,19)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.2,24.1,25.1,26.1,27.1/rA:33ClClClFFFO1O1O1O1NNNN2C3C3C3C3C3C3C3CC3C3C3CC3HHHHHH/rB:;;;;;;;;;;s7s8;s9s10;;s11;s12s15;s13s15;;s1s16s18;s17s18;s11s14;s4s5s6s18;s2s21;s23;s3s24;s24;s14s25;s20;s11;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21503.inp" -scrdir="/scratch/" chk=000157542-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000157542 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 35 35 35 19 19 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000106 0.000035 0.082032 0.017203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.891213e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3038.3696754106 306 708 306 111 111 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439.5177095999999 AuxInfo=1/0/N:26,20,27,24,18,25,17,23,19,15,16,21,22,3,2,1,4,5,6,14,11,13,12,9,10,7,8/E:(17,18,19)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.2,24.1,25.1,26.1,27.1/rA:33ClClClFFFO1O1O1O1NNNN2C3C3C3C3C3C3C3CC3C3C3CC3HHHHHH/rB:;;;;;;;;;;s7s8;s9s10;;s11;s12s15;s13s15;;s1s16s18;s17s18;s11s14;s4s5s6s18;s2s21;s23;s3s24;s24;s14s25;s20;s11;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.055631 0.000000 8.786717 5.620941 0.000000 4.525195 9.206261 11.553450 0.000000 3.120663 9.295758 11.331297 2.261323 0.000000 3.117132 9.483645 10.698386 2.262296 2.269394 0.000000 4.052648 4.575710 5.978275 7.022857 6.155988 6.512122 0.000000 2.916094 6.247565 5.946452 6.686630 5.778529 5.485610 2.280512 0.000000 6.724948 6.066475 9.844372 4.545911 5.920230 5.949493 6.470779 7.139983 0.000000 6.858838 3.811222 8.110324 6.148626 6.937671 7.063239 5.241885 6.382753 2.274584 0.000000 5.300556 3.043677 5.976525 6.385264 6.516202 6.465303 2.948683 4.011748 4.179851 2.598825 0.000000 3.051945 5.278533 6.115656 6.211064 5.416046 5.437773 1.291749 1.278984 6.166346 5.283818 2.975257 0.000000 6.070900 4.912071 8.681213 4.861895 5.819642 5.888149 5.279971 6.099280 1.285798 1.311488 2.911563 5.064843 0.000000 5.293661 4.077652 4.051719 7.529684 7.430664 6.890333 3.011864 2.992983 6.157047 4.802544 2.374219 2.691798 4.996177 0.000000 4.152287 4.357663 6.910295 5.067860 5.155953 5.126313 2.915281 3.570561 3.696406 2.886450 1.379125 2.527764 2.554069 2.943842 0.000000 2.795268 5.357462 6.986407 4.870361 4.439905 4.395662 2.358758 2.389263 4.813168 4.310022 2.506300 1.489423 3.821074 3.061102 1.443924 0.000000 4.607825 5.134494 8.197679 4.101920 4.688893 4.721819 4.225568 4.787327 2.375014 2.394505 2.439534 3.806128 1.469178 4.243823 1.445292 2.441517 0.000000 2.778140 7.206439 9.279803 2.414300 2.441790 2.436421 4.646863 4.376200 4.107068 4.825333 4.275815 3.806378 3.743087 5.261848 2.898867 2.461696 2.444908 0.000000 1.797919 6.692528 8.215110 3.758596 3.122600 3.078226 3.462879 2.977290 4.979373 5.090871 3.782205 2.491727 4.278895 4.319655 2.495881 1.409700 2.813273 1.425284 0.000000 4.072528 6.513804 9.254659 2.700125 3.472817 3.525350 4.920987 5.094019 2.711771 3.622935 3.734190 4.288884 2.433376 5.213392 2.492747 2.811097 1.405526 1.398093 2.427624 0.000000 5.768703 2.801181 4.571364 7.518770 7.508120 7.272700 2.891758 3.764785 5.478993 3.781495 1.407929 3.008087 4.238235 1.357905 2.514460 3.145448 3.752793 5.292774 4.526811 4.960294 0.000000 3.116843 8.702630 10.628273 1.413166 1.415928 1.413705 5.949903 5.429339 4.980869 6.120757 5.783650 5.063301 4.929536 6.658220 4.408055 3.861751 3.811936 1.509990 2.575019 2.503574 6.782899 0.000000 7.076687 1.820254 4.096804 8.811438 8.800129 8.674360 3.697651 4.889155 6.300264 4.277742 2.453335 4.163092 5.067779 2.419753 3.761052 4.476525 4.878460 6.622144 5.876959 6.182195 1.419466 8.125772 0.000000 7.878349 2.800647 2.822213 9.990021 9.906037 9.637260 4.466099 5.349037 7.621040 5.629884 3.755802 4.908257 6.410833 2.863383 4.978739 5.484891 6.169824 7.747211 6.874719 7.424211 2.474317 9.226182 1.416232 0.000000 7.451762 4.089624 1.815701 9.932669 9.776471 9.271754 4.476868 4.739535 8.088644 6.339498 4.164849 4.636620 6.900007 2.414226 5.147808 5.360280 6.428140 7.655697 6.661932 7.536637 2.758671 9.062582 2.392787 1.422040 0.000000 9.301843 3.108428 3.202795 11.351952 11.274680 11.102448 5.673283 6.750238 8.661566 6.526819 5.003595 6.285156 7.480342 4.371797 6.303651 6.891127 7.418429 9.136621 8.295002 8.730684 3.861106 10.631121 2.551267 1.508569 2.583727 0.000000 6.220999 4.573911 2.769517 8.787182 8.615811 7.969536 3.822050 3.579465 7.432584 5.977125 3.615981 3.627937 6.280955 1.354171 4.294728 4.295193 5.592244 6.522081 5.495124 6.546458 2.339722 7.866061 2.754894 2.469827 1.409967 3.873524 0.000000 4.943079 7.189498 10.197962 2.305398 3.681481 3.772842 5.972620 6.175017 2.308090 3.878250 4.585367 5.379887 2.580251 6.184454 3.464132 3.903321 2.147749 2.168365 3.428154 1.092565 5.865777 2.707935 7.020596 8.296433 8.471022 9.554506 7.514731 0.000000 6.135031 2.641088 6.530424 6.628552 6.970948 7.026706 3.791913 5.041627 3.689598 1.731787 1.043106 3.958561 2.437882 3.258529 2.024143 3.363293 2.528328 4.750392 4.511797 3.928827 2.105717 6.224091 2.670159 4.058127 4.729329 5.096807 4.398038 4.592398 0.000000 9.418537 3.014314 3.936360 11.567425 11.344908 11.386907 5.557821 6.921016 8.912425 6.715807 5.224908 6.368755 7.703717 4.862453 6.504173 7.054147 7.629928 9.327056 8.458716 8.938453 4.207741 10.822022 2.868744 2.158533 3.294626 1.105001 4.493900 9.771986 5.281923 0.000000 9.878488 2.970673 3.977094 11.520707 11.637136 11.439734 6.341807 7.471508 8.449854 6.287821 5.180140 6.912621 7.345378 4.866647 6.538912 7.320820 7.496096 9.418056 8.716971 8.858606 4.201161 10.921030 2.852095 2.160921 3.318868 1.104672 4.516044 9.591048 5.069580 1.774301 0.000000 9.879359 4.205089 2.626903 12.154906 12.035842 11.753095 6.344518 7.182063 9.613608 7.530250 5.891124 6.890530 8.437046 4.891129 7.140180 7.609538 8.307632 9.907052 8.993499 9.582697 4.640099 11.380502 3.462688 2.166025 2.701672 1.099419 4.107137 10.435595 6.074287 1.790930 1.792705 0.000000 6.164010 5.666340 2.902702 8.985485 8.753252 7.911043 4.357221 3.521518 8.082559 6.831286 4.465115 3.935685 6.990763 2.091480 4.912364 4.664600 6.177966 6.769610 5.686158 6.967286 3.313823 7.996978 3.847996 3.465065 2.187464 4.767914 1.093441 7.945648 5.316016 5.411291 5.444299 4.818268 0.000000 C13H6Cl3F3N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439.5177095999999 AuxInfo=1/0/N:26,20,27,24,18,25,17,23,19,15,16,21,22,3,2,1,4,5,6,14,11,13,12,9,10,7,8/E:(17,18,19)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.2,24.1,25.1,26.1,27.1/rA:33ClClClFFFO1O1O1O1NNNN2C3C3C3C3C3C3C3CC3C3C3CC3HHHHHH/rB:;;;;;;;;;;s7s8;s9s10;;s11;s12s15;s13s15;;s1s16s18;s17s18;s11s14;s4s5s6s18;s2s21;s23;s3s24;s24;s14s25;s20;s11;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2647601 0.0876989 0.0716146 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= 17391 NPrTT= 88992 LenC2= 13515 LenP2D= 41293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.09D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 280 280 280 280 280 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2696.00174773250 -2696.20292307704 -0.201175344542 -2696.29639293937 -0.093469862326 -2691.99894286483 4.297450074540 -2696.04287716187 -4.043934297046 -2696.57312473425 -0.530247572378 -2696.60512480341 -0.032000069164 -2696.63216954770 -0.027044744282 -2696.66542364922 -0.033254101520 -2696.66800572414 -0.002582074929 -2696.66819097659 -0.000185252450 -2696.66825894895 -0.000067972357 -2696.66826222753 -0.000003278577 -2696.66826665480 -0.000004427272 -2696.66826678558 -0.000000130782 -2696.66826650860 0.000000276978 -2696.66826701137 -0.000000502763 -2696.66826747608 -0.000000464710 -2696.66826748354 -0.000000007467 -2696.66826748443 -0.000000000889 -2696.66826748467 -0.000000000236 -2696.66826748474 -0.000000000073 -2696.66826748483 -0.000000000091 -2696.66826748 23 2.687275081925e+03 -1.244392397977e+04 4.021610954950e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932274. IVT= 304300 IEndB= 304300 NGot= 2818572288 MDV= 1715107083 LenX= 1715107083 LenY= 1715013006 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= 46971 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117638345. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 1.33D+03 1.88D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 9.73D+02 8.32D+00. 99 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 3.11D+00 2.71D-01. 99 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 9.42D-03 9.02D-03. 97 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 5.29D-06 1.47D-04. 41 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 8.27D-10 1.70D-06. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 2.62D-13 7.07D-08. 2 vectors produced by pass 7 Test12= 2.16D-14 1.00D-09 XBig12= 6.95D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 539 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.407 20.454 271.898 -8.256 8.023 125.077 749.990 47.384 678.110 -69.358 48.428 265.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3515S 2017-08-31T03:09:49.000+02:00 -100.75648 -100.74790 -100.73862 -24.32920 -24.32310 -24.32236 -18.83577 -18.83447 -18.83357 -18.83053 -14.24721 -14.24453 -14.09048 -14.05017 -10.18214 -10.04899 -10.04578 -10.03504 -10.02726 -10.02228 -10.01374 -10.00722 -9.99784 -9.98905 -9.98711 -9.98533 -9.92936 -9.23533 -9.22669 -9.21749 -7.06197 -7.05248 -7.04742 -7.04591 -7.04342 -7.03878 -7.03827 -7.02945 -7.02903 -1.21218 -1.14395 -1.14343 -1.13641 -1.13131 -0.98968 -0.98795 -0.96015 -0.91279 -0.88163 -0.84248 -0.83751 -0.82534 -0.79677 -0.78402 -0.76241 -0.73181 -0.69950 -0.69001 -0.68009 -0.67214 -0.61920 -0.61654 -0.59657 -0.57965 -0.55683 -0.54614 -0.53881 -0.53806 -0.52739 -0.52054 -0.50767 -0.50526 -0.49936 -0.49194 -0.48809 -0.47171 -0.46716 -0.45391 -0.44694 -0.44143 -0.43980 -0.42289 -0.41379 -0.41134 -0.40767 -0.40523 -0.40139 -0.39430 -0.38234 -0.38079 -0.37319 -0.37076 -0.36748 -0.36363 -0.35017 -0.33927 -0.32891 -0.32147 -0.31903 -0.30203 -0.30169 -0.29603 -0.29395 -0.29315 -0.28438 -0.27915 -0.27650 -0.27557 -0.26353 -0.26083 -0.23840 -0.17408 -0.16312 -0.11873 -0.10186 -0.09405 -0.07580 -0.07151 -0.06927 -0.03040 -0.00169 0.00088 0.01651 0.02767 0.04085 0.04930 0.06986 0.07862 0.07961 0.10174 0.10949 0.11716 0.12147 0.12531 0.12963 0.13333 0.14068 0.14967 0.15334 0.16877 0.17636 0.19341 0.19580 0.20371 0.21154 0.21496 0.21742 0.22055 0.23057 0.23446 0.23638 0.24421 0.25086 0.25685 0.26036 0.27507 0.27909 0.28143 0.29012 0.29530 0.30409 0.30626 0.31615 0.31912 0.32691 0.33137 0.33479 0.34128 0.34855 0.35748 0.36133 0.36596 0.37508 0.37641 0.38316 0.39085 0.41042 0.42218 0.44035 0.44722 0.45566 0.45973 0.47052 0.48217 0.49130 0.49598 0.50156 0.50240 0.51291 0.51625 0.51968 0.52896 0.54759 0.55207 0.56595 0.57278 0.58007 0.59827 0.60839 0.62226 0.63141 0.64570 0.64920 0.66394 0.67051 0.67520 0.67859 0.68655 0.68988 0.69643 0.71134 0.72028 0.72450 0.73597 0.74350 0.74743 0.75713 0.76744 0.77848 0.79367 0.80428 0.81866 0.82727 0.83267 0.86065 0.87064 0.87980 0.89047 0.89898 0.91741 0.92943 0.93575 0.94392 0.95233 0.95673 0.98468 0.99080 1.01485 1.03463 1.03679 1.04008 1.05501 1.06689 1.07538 1.08188 1.09293 1.11088 1.14690 1.15499 1.18027 1.20206 1.21211 1.22434 1.25908 1.27049 1.33511 1.35458 1.36724 1.41443 1.52648 1.55558 1.63569 1.70153 1.72705 1.76918 1.84878 2.17737 5.84338 5.84631 5.84814 5.86682 5.87062 5.88162 5.89028 5.90881 5.91617 8.80605 8.83737 8.84914 22.16376 22.28015 22.37107 22.49251 22.51542 22.53644 22.54719 22.59338 22.60814 22.61359 22.64369 22.70515 22.72500 31.29664 31.31946 31.47623 31.52597 41.42237 41.45503 41.51060 41.52573 52.88444 52.91632 53.04470 217.70842 217.74916 217.76447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl Cl F F F O O O O N N N N C C C C C C C C C C C C C H H H H H H 0.114283 -0.004776 -0.023473 -0.155295 -0.147617 -0.145375 -0.175169 -0.140517 -0.172842 -0.236589 -0.427837 -0.000667 0.021324 -0.035144 0.288584 0.556467 0.239580 0.455732 -0.564458 -0.597387 0.268502 0.268850 -0.438003 0.669824 -0.262466 -0.765108 -0.342349 0.329261 0.369969 0.262583 0.258029 0.248346 0.283737 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl Cl F F F O O O O N N N N C C C C C C C C C C C C C 0.114283 -0.004776 -0.023473 -0.155295 -0.147617 -0.145375 -0.175169 -0.140517 -0.172842 -0.236589 -0.057868 -0.000667 0.021324 -0.035144 0.288584 0.556467 0.239580 0.455732 -0.564458 -0.268127 0.268502 0.268850 -0.438003 0.669824 -0.262466 0.003850 -0.058613 0.00000 -1.68413137e+00 2.12205621e-01 -1.07982003e-01 3.80406624e+02 2.04541318e+01 2.71898232e+02 -8.25590021e+00 8.02345877e+00 1.25077458e+02 -4.4377 -0.0019 -0.0017 0.0022 4.6001 5.1087 21.3106 25.3945 34.2474 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2908 25.3694 34.2459 44.9405 58.0733 62.3872 72.2720 88.0685 102.2789 104.6686 117.5520 133.2263 140.4884 147.3571 187.0011 201.3765 217.5956 226.0025 239.3335 251.0380 268.4180 278.4362 287.5131 293.1965 315.6044 343.4185 352.2149 371.4378 381.7584 393.1162 417.1954 443.1352 473.6584 487.7089 519.6804 525.2126 549.8453 562.9186 575.3302 589.2671 610.3175 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