Gaussian 09 GINC-KIMIK2030 CBGUSER 000288054 EM64L-G09RevD.01 14-Apr-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 432.02006999999986 0 1 AuxInfo=1/0/N:17,13,14,10,11,19,16,12,8,20,9,18,15,3,2,1,7,5,6,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:30IClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s8;s8;;s10s12;s11s12;s2s9;s9;s12;s3s15;s16;s1s18s19;s7;s10;s11;s13;s14;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4847.inp" -scrdir="/scratch/" chk=000288054.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 000288054 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 30 127 35 35 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 4 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 16 16 17 17 17 18 19 19 20 15 18 5 6 7 8 9 21 10 11 15 16 13 22 14 23 13 14 17 24 25 18 19 26 27 28 29 20 20 30 2.1022 1.7126 1.7133 1.4442 1.4429 1.7458 1.7128 1.4018 1.0342 1.4017 1.4012 1.4175 1.4151 1.3932 1.0968 1.3932 1.0961 1.407 1.407 1.4902 1.0892 1.0892 1.4024 1.3888 1.0984 1.0997 1.0996 1.1023 1.3932 1.4023 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 9 4 4 10 7 7 15 8 8 13 8 8 14 13 13 14 10 10 12 11 11 12 2 2 9 9 9 19 12 12 12 27 27 28 3 3 15 16 16 20 1 1 18 4 4 4 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 6 7 8 7 8 8 9 21 21 10 11 11 15 16 16 13 22 22 14 23 23 14 17 17 12 24 24 12 25 25 9 18 18 19 26 26 27 28 29 28 29 29 15 20 20 20 30 30 18 19 19 121.5697 101.8749 110.4843 108.0332 109.8604 103.116 126.3581 117.3416 116.2588 119.9167 120.448 119.6333 120.3624 121.77 117.8619 120.3336 120.0061 119.6584 120.3289 120.095 119.5747 119.448 120.2946 120.2518 120.1202 119.8778 120.0019 120.1315 119.8782 119.9903 120.3542 118.7028 120.9425 120.5959 120.3369 118.9851 112.6285 112.6904 110.707 106.7939 106.8234 106.83 117.1101 122.643 120.2462 121.0822 119.0358 119.8799 124.5735 116.1698 119.2561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 8 8 5 5 6 6 7 7 4 4 21 21 4 4 11 11 4 4 10 10 7 7 16 16 7 7 15 15 8 8 22 22 8 8 23 23 14 14 17 17 13 13 17 17 13 13 13 14 14 14 2 2 9 9 9 9 26 26 3 3 15 15 16 16 30 30 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 21 9 21 9 21 10 11 10 11 10 11 15 16 15 16 13 22 13 22 14 23 14 23 2 18 2 18 19 26 19 26 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 27 28 29 27 28 29 3 20 3 20 20 30 20 30 1 19 1 19 1 18 1 18 -167.5607 9.9967 -38.4309 139.1266 77.8459 -104.5967 -18.5594 160.9223 -155.3752 24.1065 89.656 -90.8623 -163.2738 15.8406 19.1456 -161.74 -179.8821 0.6234 0.632 -178.8625 179.8483 -0.5744 -0.6686 178.9087 -1.4938 178.2578 179.3578 -0.8906 -178.0277 5.3004 1.108 -175.5639 -0.0806 -179.9764 179.4157 -0.4802 0.1537 -179.9154 -179.4258 0.5051 -0.4344 179.4613 -179.5737 0.322 0.398 -179.5329 179.5377 -0.3932 -150.1216 -29.2194 90.3545 30.746 151.6482 -88.7779 -0.1303 179.5716 -179.886 -0.184 -0.2602 -179.7276 176.4562 -3.0112 0.4531 -179.2626 -179.2319 1.0524 179.4224 -0.8384 -1.1146 178.6246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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= 11476 NPrTT= 56043 LenC2= 9861 LenP2D= 30376. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 3.83D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00402 0.00608 0.00894 0.01249 0.01596 0.01847 0.01905 0.02013 0.02026 0.02056 0.02061 0.02078 0.02109 0.02111 0.02124 0.02136 0.02149 0.02156 0.02218 0.02354 0.02469 0.02609 0.07152 0.07250 0.07418 0.09180 0.09475 0.12140 0.13282 0.14326 0.15319 0.15779 0.15942 0.15996 0.16000 0.16003 0.16007 0.16083 0.16143 0.17197 0.18717 0.20244 0.22045 0.22530 0.22871 0.23393 0.23788 0.24643 0.24901 0.24988 0.25217 0.26021 0.26549 0.29835 0.31825 0.33353 0.33439 0.33633 0.33724 0.33927 0.34051 0.34112 0.34173 0.34380 0.34747 0.34911 0.35131 0.38249 0.40669 0.41286 0.41894 0.43201 0.43939 0.44875 0.44968 0.45802 0.46135 0.46856 0.47751 0.49385 0.53805 0.60944 0.97977 RFO step: Lambda=-5.01830011D-08. 1 2 3 0.00183356 0.00000124 0.00000000 0.00000100 0.00000003 0.00000003 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 A50 A51 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 4.03966 3.43581 3.40992 3.06328 3.06438 3.69214 3.56652 2.66089 1.95756 2.65461 2.65391 2.69835 2.69050 2.66704 2.06886 2.66843 2.06835 2.68612 2.68419 2.86646 2.07091 2.07074 2.66918 2.65305 2.06545 2.08522 2.08538 2.09237 2.67870 2.67750 2.06556 2.15853 1.79376 1.90195 1.83685 1.87768 1.87636 2.03699 1.82168 2.00971 2.06155 2.06305 2.15858 2.14510 2.07959 2.05794 2.05117 2.10819 2.12353 2.05134 2.10513 2.12648 2.07256 2.10464 2.10569 2.11646 2.08064 2.08609 2.11624 2.07977 2.08718 2.06045 2.10043 2.12217 2.10632 2.06509 2.11174 1.94808 1.94790 1.93158 1.88792 1.87261 1.87235 2.08649 2.11243 2.08421 2.10917 2.08725 2.08644 2.13231 2.06507 2.08573 2.97210 0.73249 -1.03129 3.01228 0.96665 -1.27296 -0.38482 2.75433 -2.76524 0.37391 1.54742 -1.59661 -2.03210 1.14606 0.11299 -2.99203 -3.14055 0.02689 0.00362 -3.11212 3.13648 -0.02773 -0.00769 3.11127 0.04543 -3.07884 -3.13231 0.02661 3.11556 -0.01746 0.00871 -3.12431 0.00321 -3.13709 3.11871 -0.02158 0.00506 -3.13971 -3.11362 0.02480 -0.00557 3.13472 -3.12107 0.01922 0.00129 -3.13711 3.11678 -0.02163 -2.65302 -0.53804 1.54583 0.51516 2.63014 -1.56917 -0.01223 3.11860 3.11164 -0.04071 -0.02970 3.13955 3.10309 -0.01084 -0.00510 -3.13323 -3.13576 0.01929 -3.11316 0.01549 0.00078 3.12943 0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00004 0.00010 0.00007 0.00002 -0.00001 0.00000 -0.00001 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0.00011 -0.00001 -0.00010 -0.00004 -0.00014 -0.00030 -0.00041 -0.00013 -0.00024 0.00031 0.00029 0.00014 0.00012 -0.00002 -0.00003 -0.00006 -0.00008 -0.00002 0.00002 0.00008 0.00012 -0.00004 -0.00002 -0.00007 -0.00006 0.00005 0.00001 0.00009 0.00005 -0.00060 -0.00062 -0.00062 -0.00063 -0.00065 -0.00065 0.00014 0.00005 0.00025 0.00015 0.00006 -0.00015 0.00007 -0.00013 0.00001 -0.00006 0.00011 0.00004 -0.00021 -0.00015 -0.00001 0.00006 0.00006 -0.00005 -0.00009 0.00002 0.00000 0.00026 0.00012 0.00005 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00007 0.00005 0.00002 0.00007 -0.00003 -0.00003 -0.00001 0.00008 0.00014 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 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-0.00009 -0.00007 4.03964 3.43591 3.40989 3.06331 3.06433 3.69269 3.56682 2.66103 1.95762 2.65459 2.65389 2.69829 2.69047 2.66703 2.06886 2.66844 2.06836 2.68613 2.68417 2.86645 2.07092 2.07074 2.66913 2.65309 2.06544 2.08522 2.08540 2.09237 2.67875 2.67748 2.06556 2.15856 1.79390 1.90209 1.83690 1.87756 1.87607 2.03663 1.82176 2.00974 2.06167 2.06289 2.15863 2.14526 2.07945 2.05793 2.05113 2.10825 2.12351 2.05133 2.10503 2.12659 2.07257 2.10461 2.10571 2.11646 2.08067 2.08605 2.11622 2.07978 2.08718 2.06041 2.10041 2.12223 2.10634 2.06512 2.11169 1.94808 1.94789 1.93160 1.88790 1.87263 1.87233 2.08654 2.11243 2.08417 2.10915 2.08723 2.08648 2.13231 2.06506 2.08574 2.97146 0.73201 -1.03179 3.01194 0.96590 -1.27355 -0.38620 2.75282 -2.76667 0.37235 1.54613 -1.59803 -2.03151 1.14648 0.11340 -2.99179 -3.14063 0.02684 0.00368 -3.11203 3.13654 -0.02772 -0.00777 3.11116 0.04498 -3.07923 -3.13259 0.02639 3.11578 -0.01704 0.00876 -3.12405 0.00321 -3.13710 3.11868 -0.02163 0.00510 -3.13969 -3.11353 0.02487 -0.00560 3.13470 -3.12109 0.01922 0.00131 -3.13708 3.11677 -0.02162 -2.65442 -0.53946 1.54440 0.51378 2.62874 -1.57058 -0.01212 3.11889 3.11170 -0.04049 -0.02958 3.13962 3.10300 -0.01099 -0.00494 -3.13311 -3.13579 0.01924 -3.11332 0.01536 0.00069 3.12937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000013 0.008696 0.001834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.759344e-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 1 2 3 4 4 4 4 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 16 16 17 17 17 18 19 19 20 15 18 5 6 7 8 9 21 10 11 15 16 13 22 14 23 13 14 17 24 25 18 19 26 27 28 29 20 20 30 2.1377 1.8182 1.8045 1.621 1.6216 1.9538 1.8873 1.4081 1.0359 1.4048 1.4044 1.4279 1.4237 1.4113 1.0948 1.4121 1.0945 1.4214 1.4204 1.5169 1.0959 1.0958 1.4125 1.4039 1.093 1.1035 1.1035 1.1072 1.4175 1.4169 1.093 -DE/DX = 0.0|-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 = 0.0001|-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 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 5 5 5 6 6 7 4 4 9 4 4 10 7 7 15 8 8 13 8 8 14 13 13 14 10 10 12 11 11 12 2 2 9 9 9 19 12 12 12 27 27 28 3 3 15 16 16 20 1 1 18 4 4 4 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 6 7 8 7 8 8 9 21 21 10 11 11 15 16 16 13 22 22 14 23 23 14 17 17 12 24 24 12 25 25 9 18 18 19 26 26 27 28 29 28 29 29 15 20 20 20 30 30 18 19 19 123.6749 102.7746 108.9736 105.2436 107.5832 107.5072 116.711 104.3744 115.1481 118.1179 118.2043 123.6777 122.9053 119.1517 117.9112 117.5231 120.7905 121.6692 117.5333 120.6151 121.8384 118.7488 120.5871 120.647 121.264 119.2118 119.5242 121.2514 119.1619 119.5865 118.0554 120.3457 121.5914 120.6834 118.3209 120.9938 111.6166 111.6066 110.6715 108.1698 107.2929 107.2777 119.5471 121.0336 119.4164 120.8466 119.5904 119.5442 122.1726 118.3195 119.5035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 8 8 5 5 6 6 7 7 4 4 21 21 4 4 11 11 4 4 10 10 7 7 16 16 7 7 15 15 8 8 22 22 8 8 23 23 14 14 17 17 13 13 17 17 13 13 13 14 14 14 2 2 9 9 9 9 26 26 3 3 15 15 16 16 30 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 21 9 21 9 21 10 11 10 11 10 11 15 16 15 16 13 22 13 22 14 23 14 23 2 18 2 18 19 26 19 26 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 27 28 29 27 28 29 3 20 3 20 20 30 20 30 1 19 1 19 1 18 1 170.2887 41.9683 -59.0888 172.5908 55.3849 -72.9355 -22.0488 157.8116 -158.4366 21.4237 88.6606 -91.479 -116.4307 65.6645 6.4738 -171.4309 -179.9404 1.5407 0.2075 -178.3114 179.7072 -1.5891 -0.4408 178.2629 2.6027 -176.4046 -179.468 1.5247 178.5086 -1.0002 0.4993 -179.0095 0.1841 -179.7418 178.6892 -1.2367 0.2897 -179.892 -178.3971 1.4212 -0.3192 179.6064 -178.8242 1.1015 0.0741 -179.7434 178.5782 -1.2394 -152.0071 -30.8277 88.5698 29.5165 150.6959 -89.9067 -0.7008 178.6825 178.2841 -2.3326 -1.7018 179.8832 177.7938 -0.6213 -0.2921 -179.521 -179.666 1.105 -178.3712 0.8874 0.0446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 432.02006999999986 AuxInfo=1/0/N:17,13,14,10,11,19,16,12,8,20,9,18,15,3,2,1,7,5,6,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:30IClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s8;s8;;s10s12;s11s12;s2s9;s9;s12;s3s15;s16;s1s18s19;s7;s10;s11;s13;s14;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.782108 0.000000 3.522116 3.005724 0.000000 7.474242 4.697738 6.737252 0.000000 8.690324 5.091155 7.549608 1.444184 0.000000 7.200028 5.536318 7.111352 1.442885 2.519815 0.000000 6.332353 3.003735 5.103031 1.745811 2.484181 2.586385 0.000000 7.677461 5.149667 7.019515 1.712759 2.598163 2.587397 2.708961 0.000000 4.931302 2.719545 3.998928 2.813294 3.827258 3.141956 1.401816 3.472501 0.000000 8.690116 5.460788 7.614168 2.700520 2.949596 3.838843 3.496687 1.401651 4.422162 0.000000 7.171777 5.771701 7.090365 2.707294 3.866922 2.965461 3.515510 1.401242 3.792497 2.422879 0.000000 8.762036 6.815571 8.265921 4.519864 5.201193 5.194089 5.200654 2.807118 5.616851 2.426482 2.426686 0.000000 9.186739 6.301011 8.211834 3.997310 4.332447 4.981569 4.691237 2.424466 5.406924 1.393191 2.798174 1.406964 0.000000 7.760870 6.572519 7.726469 4.001843 5.004206 4.342334 4.705001 2.424096 4.903307 2.797900 1.393240 1.406992 2.430151 0.000000 4.415663 1.712623 2.663029 4.087719 4.913873 4.554289 2.446049 4.566286 1.417490 5.279013 4.866434 6.350104 6.126550 5.773188 0.000000 4.329262 4.014394 4.512302 3.208385 4.481697 2.913457 2.460972 3.771447 1.415075 4.986374 3.638400 5.779517 5.865054 4.768052 2.426222 0.000000 9.629689 7.969826 9.217027 6.010013 6.650383 6.643662 6.628875 4.297267 6.952857 3.791534 3.791332 1.490166 2.513045 2.512531 7.558581 7.072502 0.000000 3.111939 2.684533 1.713262 5.249922 6.215174 5.475674 3.731525 5.606416 2.453606 6.401733 5.616137 7.105145 7.102525 6.400657 1.402382 2.800368 8.190316 0.000000 2.997614 4.497441 4.015465 4.586002 5.865826 4.203621 3.725159 4.967731 2.435511 6.148053 4.584057 6.589061 6.864436 5.502733 2.785093 1.388790 7.733857 2.411897 0.000000 2.102150 3.985804 2.729745 5.458045 6.621788 5.341071 4.234421 5.777025 2.833056 6.779739 5.496733 7.210637 7.431308 6.278462 2.424089 2.430239 8.267511 1.393248 1.402303 0.000000 6.871929 2.545679 5.118522 2.403303 2.573773 3.427509 1.034175 3.347843 2.077835 3.794253 4.343287 5.723736 5.008564 5.437212 2.616853 3.348083 7.116454 4.008581 4.502731 4.779995 0.000000 9.270391 5.382993 7.858333 2.854919 2.561069 4.169599 3.558772 2.169122 4.705701 1.096766 3.418180 3.418905 2.157794 3.894607 5.487375 5.480318 4.669340 6.737672 6.716052 7.275108 3.575526 0.000000 6.552644 5.934300 6.928218 2.867911 4.211395 2.604999 3.592824 2.169171 3.593613 3.418246 1.096122 3.417891 3.894239 2.156405 4.758292 3.046571 4.667493 5.342348 3.890955 4.980540 4.557466 4.326255 0.000000 10.075768 6.815998 8.854939 4.854340 4.946200 5.938572 5.477252 3.410160 6.266214 2.153838 3.887312 2.167552 1.089151 3.418915 6.869607 6.847158 2.725018 7.879243 7.844965 8.320795 5.634265 2.478492 4.983358 0.000000 7.650790 7.257053 8.039830 4.861154 5.968412 4.966926 5.498016 3.409828 5.479696 3.887098 2.153931 2.167499 3.418888 1.089206 6.301268 5.112364 2.723985 6.724445 5.620434 6.412416 6.301184 4.983789 2.476865 4.321779 0.000000 5.136950 4.902334 5.608974 2.833670 4.164851 2.105344 2.720668 3.493409 2.186120 4.841482 3.286682 5.638750 5.760463 4.528281 3.430337 1.098421 6.972305 3.897071 2.147953 3.415434 3.707244 5.375593 2.517976 6.791945 4.856350 0.000000 9.203241 8.170155 9.058095 6.515403 7.326423 7.021350 6.993374 4.829757 7.103762 4.556938 4.064235 2.165863 3.394818 2.694901 7.627342 7.088353 1.099702 8.078174 7.562922 8.042344 7.553016 5.508071 4.768364 3.719990 2.501164 7.044985 0.000000 10.126054 8.028132 9.380735 6.514682 7.008422 7.322630 6.993750 4.831087 7.374022 4.061772 4.561233 2.166506 2.690626 3.399619 7.838277 7.670484 1.099558 8.508308 8.342148 8.739960 7.342663 4.765779 5.512347 2.492299 3.726688 7.675174 1.765534 0.000000 10.488191 8.903718 10.221723 6.478467 7.042631 7.012671 7.321871 4.795612 7.730195 4.288220 4.279756 2.144160 3.043190 3.031298 8.452711 7.769841 1.102344 9.118039 8.479780 9.126876 7.837034 5.121851 5.107784 3.158105 3.137895 7.535916 1.768110 1.768070 0.000000 3.024064 5.592905 4.895410 5.190247 6.528941 4.544516 4.604264 5.517273 3.421731 6.780637 4.923904 6.997790 7.429900 5.779406 3.880558 2.146132 8.077546 3.405887 1.095547 2.167345 5.455813 7.433459 4.056755 8.456550 5.721580 2.453314 7.823977 8.785984 8.744413 0.000000 0.2959243 0.0925970 0.0857102 -14.04434 -9.98553 -9.98443 -9.98130 -9.96338 -9.95914 -9.94962 -9.94653 -9.94624 -9.93519 -9.93494 -9.93000 -9.92132 -9.91316 -9.21491 -9.20455 -7.95752 -7.04024 -7.03023 -7.02659 -7.02622 -7.01642 -7.01534 -5.97751 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5.590762 2.798354 5.577056 2.468730 2.468327 0.000000 8.612184 4.948546 6.878168 4.145541 4.528849 5.217014 5.054412 2.407810 5.347754 1.411338 2.836923 1.421433 0.000000 7.150188 5.423852 6.382492 4.146891 5.241734 4.494642 5.076043 2.408257 4.883006 2.837342 1.412074 1.420411 2.445447 0.000000 4.449680 1.818153 2.786550 3.965072 5.055188 4.625231 2.491214 4.059460 1.427907 4.660937 4.270711 5.537803 5.361684 5.027119 0.000000 4.410961 4.110232 4.639216 3.418046 4.820080 3.156650 2.441900 4.130733 1.423749 5.284394 4.055754 6.174791 6.193625 5.197229 2.443208 0.000000 8.835759 6.542711 7.469260 6.202344 6.899447 6.867622 7.046113 4.315037 6.931960 3.856218 3.856517 1.516863 2.552570 2.552452 6.717504 7.499125 0.000000 3.131460 2.809915 1.804450 5.144447 6.377332 5.528726 3.779606 5.064833 2.479333 5.736124 4.930697 6.124105 6.222523 5.494802 1.412468 2.835023 7.123815 0.000000 3.074242 4.627041 4.123085 4.706956 6.170818 4.341925 3.731648 5.084684 2.457253 6.220033 4.700425 6.664748 6.916303 5.605492 2.809123 1.403934 7.824530 2.448482 0.000000 2.137693 4.126074 2.811171 5.448141 6.853532 5.408676 4.264275 5.505787 2.857196 6.433114 5.115538 6.656978 6.945727 5.760033 2.443592 2.453254 7.662333 1.417506 1.416875 0.000000 6.931500 2.552129 5.269195 2.428027 2.783704 3.677493 1.035896 3.302704 2.072556 3.658599 4.290661 5.605403 4.862629 5.347023 2.639686 3.345468 7.014740 4.041128 4.522274 4.810487 0.000000 8.962135 4.382872 7.092145 2.945250 2.679616 4.413280 3.837841 2.178633 4.658333 1.094794 3.460762 3.468041 2.193826 3.931773 4.972612 5.700606 4.744701 6.193044 6.763545 6.992620 3.436134 0.000000 6.278587 5.295485 6.222169 2.943719 4.418862 2.636950 3.888734 2.176220 3.642241 3.459321 1.094526 3.468367 3.930984 2.196037 4.312385 3.510437 4.746552 4.822715 4.072321 4.707710 4.540440 4.350143 0.000000 9.461956 5.393080 7.441413 5.002983 5.120738 6.190679 5.827938 3.403776 6.198407 2.168522 3.932792 2.180983 1.095880 3.439373 6.096182 7.153011 2.756009 6.975078 7.882168 7.818763 5.477703 2.521157 5.026783 0.000000 6.966615 6.150084 6.607511 5.003958 6.212415 5.083815 5.859523 3.403673 5.472268 3.933127 2.168563 2.180661 3.439876 1.095787 5.564151 5.564880 2.757335 5.785026 5.738206 5.858835 6.226954 5.027516 2.523671 4.346922 0.000000 5.248879 4.957910 5.731600 3.207579 4.556107 2.523236 2.641835 4.259693 2.167530 5.512595 4.228996 6.549328 6.532445 5.506085 3.429478 1.092989 7.934116 3.927675 2.178534 3.448041 3.661254 5.879166 3.546731 7.521886 5.881723 0.000000 8.324169 6.775299 7.207247 6.694816 7.583278 7.203737 7.399365 4.837479 7.078151 4.618177 4.108705 2.179838 3.430934 2.715272 6.771379 7.511198 1.103450 6.958975 7.639270 7.387198 7.454795 5.581058 4.832718 3.756448 2.509886 8.008302 0.000000 9.268036 6.490526 7.516152 6.693798 7.241077 7.552401 7.382955 4.836892 7.311540 4.110456 4.615493 2.179780 2.719901 3.426471 6.944751 8.037808 1.103536 7.379813 8.379358 8.086687 7.201693 4.833672 5.578677 2.518101 3.750706 8.549322 1.787409 0.000000 9.741591 7.507907 8.536420 6.660834 7.256776 7.230279 7.737341 4.807047 7.725553 4.339955 4.346010 2.170858 3.070750 3.080366 7.646422 8.226869 1.107237 8.100602 8.608551 8.563376 7.739495 5.179224 5.189457 3.173568 3.192320 8.550969 1.780433 1.780327 0.000000 3.112428 5.720068 4.985608 5.378986 6.872144 4.705228 4.603847 5.812314 3.443872 7.040795 5.279959 7.352585 7.716879 6.172778 3.902170 2.163634 8.472507 3.437408 1.093048 2.174767 5.473875 7.629209 4.481409 8.725369 6.163076 2.506564 8.217134 9.113911 9.192022 0.000000 0.2812499 0.0994202 0.0937430 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 232 232 232 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 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= 11476 NPrTT= 56043 LenC2= 9952 LenP2D= 30509. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 4.80D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 231 231 231 231 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2034.15772732231 -2034.06125251540 0.096474806903 -2034.55473128381 -0.493478768410 -2034.58425265580 -0.029521371986 -2034.75568949778 -0.171436841980 -2034.76667576372 -0.010986265944 -2034.76925968726 -0.002583923537 -2034.76987039442 -0.000610707157 -2034.76993124650 -0.000060852084 -2034.76993278092 -0.000001534426 -2034.76993313029 -0.000000349364 -2034.76993315806 -0.000000027774 -2034.76993316168 -0.000000003619 -2034.76993316236 -0.000000000680 -2034.76993316238 -0.000000000023 -2034.76993316245 -0.000000000061 -2034.76993316 16 2.021898770286e+03 -8.624486845290e+03 2.653568022932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=461719150. IVT= 201625 IEndB= 201625 NGot= 939524096 MDV= 485248292 LenX= 485248292 LenY= 485187826 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.24592439e+00 2.01422447e+00 -3.13447294e-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 53 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012688146 0.005867501 -0.001063302 0.018487984 -0.004291664 0.048595506 -0.035572823 0.019284677 0.026093622 -0.049077518 0.094398502 0.047772578 0.108724777 -0.097474562 0.114072212 -0.051896622 -0.069751646 -0.164981668 -0.036414575 0.003505437 0.028522202 0.027039460 0.061065990 -0.010853699 0.004986653 0.000696407 -0.003811087 0.003888842 -0.012428247 0.015117514 -0.013001904 -0.009051827 -0.011538566 0.000364506 0.005632424 -0.000369024 0.000519097 0.001008848 -0.000135974 0.000881531 0.002084945 0.000127543 0.000642387 -0.003767662 -0.038301178 0.008123668 -0.006228853 -0.007411733 0.005507646 0.013758723 -0.001840619 0.015086417 -0.009262126 -0.014631998 -0.001878083 0.001244868 -0.009951433 -0.001324466 -0.000657659 -0.011958334 0.007050820 0.001073944 -0.007807480 -0.000832752 -0.001138484 -0.000968293 0.000861646 -0.000909611 0.000448421 0.002399550 0.001531521 0.002641124 -0.001224427 0.002181611 -0.002837182 -0.002578029 0.001220181 0.004467690 -0.002360221 0.000459519 -0.002304760 0.001206607 -0.000291940 0.003165883 0.003090586 0.000267274 -0.001993932 -0.000012611 -0.000028093 0.001735967 0.164981668 0.033064836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2034.85145677579 -2034.85147278928 -0.000016013490 -2034.85147184838 0.000000940895 -2034.85147290383 -0.000001055444 -2034.85147291641 -0.000000012585 -2034.85147292829 -0.000000011880 -2034.85147293018 -0.000000001889 -2034.85147293041 -0.000000000224 -2034.85147293035 0.000000000059 -2034.85147293039 -0.000000000042 -2034.85147293 10 2.019784238425e+03 -8.577976125398e+03 2.632078770578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=461719150. IVT= 201625 IEndB= 201625 NGot= 939524096 MDV= 485248292 LenX= 485248292 LenY= 485187826 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= 30135 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 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 -100.738362 -100.729503 -88.312326 -18.784323 -18.784210 -14.050971 -10.005339 -10.002981 -9.988543 -9.985764 -9.974285 -9.953001 -9.949196 -9.948480 -9.945813 -9.939848 -9.939412 -9.938732 -9.916314 -9.217151 -9.208431 -7.903578 -7.043111 -7.034789 -7.028970 -7.028840 -7.020366 -7.019529 -5.923660 -5.921274 -5.920943 -0.991450 -0.901455 -0.881810 -0.841101 -0.821147 -0.801643 -0.783791 -0.745350 -0.714600 -0.711707 -0.694179 -0.675812 -0.648314 -0.620864 -0.587888 -0.580664 -0.568299 -0.550545 -0.508587 -0.504311 -0.475523 -0.457764 -0.454538 -0.439760 -0.436698 -0.424313 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.03663 0.96035 0.82958 0.97548 1.01807 0.49453 0.69537 0.74879 0.01551 0.02299 0.02728 0.74385 1.22399 0.97500 1.00968 1.09286 0.92903 1.79868 1.80221 1.78623 0.22764 0.22728 0.22866 0.87152 0.91709 0.71240 0.87171 0.93467 0.64814 0.74385 1.22399 0.97509 1.00943 1.09665 0.92015 1.80044 1.79044 1.79624 0.22740 0.22831 0.22767 0.89526 0.76638 0.84241 0.89223 0.72249 0.81330 0.74107 1.22732 0.97847 1.00451 1.14298 0.60260 1.79627 1.79761 1.79636 0.20968 0.20903 0.20849 0.68504 0.70814 0.69861 0.45063 0.45977 0.32345 1.13288 0.85886 0.98294 1.01610 1.04207 1.14978 1.06473 0.39679 0.44525 0.42480 1.13286 0.85888 0.98130 1.01639 1.17510 1.22230 0.86414 0.47097 0.48652 0.30417 1.15968 0.83049 0.85278 0.89734 0.87032 1.14089 0.93411 0.21482 0.45205 0.18347 1.17446 0.81388 0.74858 0.59229 0.86769 0.77812 0.92376 0.16716 -0.02407 0.03924 1.17436 0.81404 0.76181 0.32050 0.82837 0.84546 0.90803 0.08031 -0.15686 -0.07897 1.17439 0.81404 0.75528 0.54665 0.80567 0.91913 0.88864 0.13764 0.05075 0.16160 1.17439 0.81403 0.75690 0.54078 0.82122 0.90477 0.88571 0.20321 -0.01655 0.13388 1.17447 0.81404 0.76389 0.38799 0.79580 0.89653 0.86458 0.06441 -0.10414 -0.10766 1.17440 0.81406 0.75410 0.55315 0.82558 0.89525 0.88723 0.22559 0.07227 0.15390 1.17440 0.81405 0.75391 0.55509 0.81732 0.90301 0.88826 0.16782 0.11521 0.17404 1.17443 0.81387 0.73510 0.73388 0.87883 0.88531 0.78179 0.09444 0.10399 0.04761 1.17439 0.81405 0.75896 0.53502 0.84198 0.88753 0.88337 0.10914 0.20616 0.10966 1.17418 0.81434 0.72351 0.73419 0.92769 0.87072 0.93802 0.22628 0.14354 0.24354 1.17443 0.81393 0.73857 0.69112 0.87548 0.81167 0.86639 -0.00953 0.06702 -0.01583 1.17440 0.81409 0.75771 0.51438 0.85941 0.84060 0.91279 0.06820 0.03173 0.18163 1.17450 0.81399 0.73778 0.70702 0.80397 0.85360 0.87311 0.14642 0.18914 0.08795 0.48645 0.21388 0.50729 0.20915 0.50671 0.20888 0.51379 0.23889 0.51374 0.23870 0.50476 0.18993 0.50904 0.25792 0.50894 0.25851 0.50494 0.24903 0.51159 0.22813 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 I Cl Cl S O O N C C C C C C C C C C C C C H H H H H H H H H H 0.175433 -0.000634 0.028269 0.959968 -0.514209 -0.512634 -0.535944 -0.081114 0.502939 -0.253783 -0.218336 0.450098 -0.355531 -0.363103 -0.249242 -0.320251 -0.796015 -0.013237 -0.154932 -0.387493 0.299668 0.283560 0.284413 0.247315 0.247563 0.305314 0.233047 0.232558 0.246028 0.260283 0.00000 3.79643738e-01 2.24718551e+00 -2.49450907e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9650 5.7118 -0.6340 5.8273 -149.1561 -160.8962 -148.4356 19.2958 8.8411 -4.3034 3.6732 -8.0669 4.3937 19.2958 8.8411 -4.3034 307.1940 45.7813 -34.2872 93.0634 43.6382 -30.1554 98.8655 -4.2067 -19.9813 -0.9054 -7670.9678 -3025.3868 -1715.2266 341.8629 158.2109 486.1460 2.1649 19.8245 -11.0227 -1740.9273 -1539.3663 -773.9153 -1.7394 -10.3172 131.3290 0 -2034.8514729 3.574E-9 2.378E-5 2.7309546,-5.9975688,3.2666142,14.3459845,6.5731287,-3.1994989 C01 [X(C13H10Cl2I1N1O2S1)] 0.3796437 2.2471855 -0.2494509 @ -0.000005029 0.000004595 0.000004296 -0.000005471 -0.000008487 -0.000000819 0.000010374 -0.000025256 -0.000009021 -0.000015058 -0.000113730 -0.000060257 0.000011756 -0.000001679 -0.000020026 0.000010541 0.000016090 0.000017937 0.000028379 -0.000029227 0.000024875 0.000022636 0.000110426 0.000012215 -0.000062794 0.000055571 -0.000032108 -0.000002649 -0.000009045 -0.000011206 0.000000342 -0.000004427 -0.000009437 -0.000001331 0.000001621 0.000006627 0.000004010 -0.000004249 -0.000005553 -0.000007631 0.000006086 0.000007353 0.000001116 -0.000025828 -0.000008141 0.000038085 -0.000001574 0.000016608 0.000000040 -0.000006419 0.000000756 0.000001504 0.000036048 0.000036460 -0.000024193 0.000020277 -0.000005477 0.000010850 -0.000024415 -0.000007356 -0.000003221 -0.000009967 0.000023897 -0.000000822 -0.000003242 -0.000003129 0.000001596 0.000001339 -0.000001336 0.000002699 -0.000000720 -0.000000659 -0.000002041 0.000006056 0.000004693 -0.000011929 -0.000000649 -0.000004401 0.000000984 0.000002092 0.000003613 -0.000004105 0.000002975 0.000008109 0.000001880 0.000004084 0.000010140 -0.000000516 0.000001651 0.000001346 432.02006999999986 AuxInfo=1/0/N:17,13,14,10,11,19,16,12,8,20,9,18,15,3,2,1,7,5,6,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:30IClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s8;s8;;s10s12;s11s12;s2s9;s9;s12;s3s15;s16;s1s18s19;s7;s10;s11;s13;s14;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000288054 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H10Cl2INO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 432.02006999999986 0 1 AuxInfo=1/0/N:17,13,14,10,11,19,16,12,8,20,9,18,15,3,2,1,7,5,6,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:30IClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s8;s8;;s10s12;s11s12;s2s9;s9;s12;s3s15;s16;s1s18s19;s7;s10;s11;s13;s14;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15488.inp" -scrdir="/scratch/" chk=000288054-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 000288054 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 30 127 35 35 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000062 0.090582 0.031360 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.274854e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1891.2616865063 245 551 245 84 84 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 0 432.02006999999986 AuxInfo=1/0/N:17,13,14,10,11,19,16,12,8,20,9,18,15,3,2,1,7,5,6,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:30IClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s8;s8;;s10s12;s11s12;s2s9;s9;s12;s3s15;s16;s1s18s19;s7;s10;s11;s13;s14;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.924304 0.000000 3.495973 3.220931 0.000000 7.502276 4.436326 6.644311 0.000000 8.959096 5.051032 7.741818 1.621020 0.000000 7.291677 5.580192 7.213317 1.621601 2.858734 0.000000 6.399716 3.077727 5.272887 1.953799 2.801009 2.848324 0.000000 7.395515 4.304492 6.282676 1.887320 2.859912 2.835605 3.098042 0.000000 4.993752 2.790460 4.130990 2.876320 4.083531 3.329664 1.408081 3.492896 0.000000 8.308072 4.340879 6.661257 2.834483 3.135049 4.089499 3.839336 1.404756 4.382895 0.000000 6.763175 4.886172 6.146229 2.835429 4.107300 3.099455 3.869732 1.404390 3.796878 2.476610 0.000000 8.086418 5.465824 6.751145 4.685670 5.433684 5.402603 5.590761 2.798353 5.577056 2.468730 2.468326 0.000000 8.612184 4.948546 6.878167 4.145540 4.528849 5.217014 5.054412 2.407809 5.347754 1.411338 2.836922 1.421432 0.000000 7.150187 5.423851 6.382491 4.146890 5.241735 4.494643 5.076043 2.408257 4.883007 2.837342 1.412074 1.420410 2.445447 0.000000 4.449679 1.818153 2.786550 3.965072 5.055188 4.625231 2.491214 4.059460 1.427907 4.660937 4.270712 5.537803 5.361684 5.027119 0.000000 4.410960 4.110232 4.639216 3.418047 4.820080 3.156650 2.441900 4.130733 1.423748 5.284394 4.055755 6.174791 6.193625 5.197229 2.443208 0.000000 8.835759 6.542710 7.469260 6.202344 6.899447 6.867622 7.046113 4.315037 6.931960 3.856219 3.856516 1.516863 2.552570 2.552451 6.717504 7.499125 0.000000 3.131460 2.809915 1.804450 5.144448 6.377333 5.528726 3.779606 5.064833 2.479334 5.736124 4.930698 6.124104 6.222523 5.494803 1.412469 2.835023 7.123815 0.000000 3.074241 4.627040 4.123085 4.706956 6.170818 4.341924 3.731648 5.084684 2.457253 6.220033 4.700426 6.664747 6.916303 5.605492 2.809123 1.403934 7.824530 2.448482 0.000000 2.137693 4.126073 2.811171 5.448140 6.853532 5.408676 4.264274 5.505787 2.857196 6.433113 5.115538 6.656978 6.945726 5.760033 2.443592 2.453253 7.662333 1.417506 1.416874 0.000000 6.931499 2.552129 5.269194 2.428028 2.783704 3.677493 1.035896 3.302704 2.072556 3.658599 4.290661 5.605403 4.862629 5.347023 2.639685 3.345468 7.014740 4.041128 4.522274 4.810487 0.000000 8.962134 4.382872 7.092145 2.945250 2.679616 4.413280 3.837841 2.178633 4.658332 1.094795 3.460762 3.468041 2.193827 3.931774 4.972612 5.700606 4.744701 6.193044 6.763545 6.992620 3.436134 0.000000 6.278586 5.295485 6.222169 2.943718 4.418862 2.636950 3.888733 2.176220 3.642241 3.459321 1.094527 3.468367 3.930984 2.196037 4.312385 3.510437 4.746552 4.822715 4.072320 4.707710 4.540440 4.350144 0.000000 9.461956 5.393080 7.441412 5.002982 5.120738 6.190679 5.827938 3.403775 6.198407 2.168522 3.932791 2.180983 1.095880 3.439373 6.096182 7.153011 2.756009 6.975079 7.882167 7.818763 5.477703 2.521157 5.026783 0.000000 6.966615 6.150084 6.607511 5.003958 6.212415 5.083816 5.859523 3.403673 5.472269 3.933127 2.168563 2.180661 3.439876 1.095787 5.564152 5.564880 2.757335 5.785026 5.738206 5.858836 6.226954 5.027517 2.523672 4.346922 0.000000 5.248878 4.957909 5.731600 3.207580 4.556107 2.523236 2.641835 4.259693 2.167529 5.512595 4.228996 6.549328 6.532445 5.506085 3.429478 1.092990 7.934115 3.927675 2.178533 3.448041 3.661254 5.879166 3.546730 7.521885 5.881723 0.000000 8.324169 6.775298 7.207246 6.694815 7.583278 7.203737 7.399365 4.837479 7.078151 4.618178 4.108705 2.179839 3.430934 2.715271 6.771379 7.511199 1.103450 6.958975 7.639270 7.387198 7.454795 5.581059 4.832718 3.756448 2.509886 8.008301 0.000000 9.268036 6.490525 7.516151 6.693798 7.241077 7.552401 7.382955 4.836892 7.311540 4.110456 4.615493 2.179780 2.719900 3.426470 6.944751 8.037808 1.103536 7.379813 8.379358 8.086687 7.201693 4.833672 5.578677 2.518101 3.750706 8.549321 1.787409 0.000000 9.741590 7.507906 8.536419 6.660832 7.256776 7.230278 7.737341 4.807046 7.725552 4.339954 4.346009 2.170858 3.070750 3.080365 7.646422 8.226868 1.107236 8.100601 8.608550 8.563375 7.739495 5.179224 5.189456 3.173568 3.192319 8.550968 1.780432 1.780327 0.000000 3.112427 5.720068 4.985609 5.378986 6.872144 4.705227 4.603847 5.812315 3.443872 7.040795 5.279959 7.352585 7.716879 6.172778 3.902170 2.163634 8.472507 3.437408 1.093048 2.174768 5.473875 7.629209 4.481408 8.725368 6.163076 2.506564 8.217134 9.113911 9.192022 0.000000 C13H10Cl2INO2S 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 0 432.02006999999986 AuxInfo=1/0/N:17,13,14,10,11,19,16,12,8,20,9,18,15,3,2,1,7,5,6,4/E:(2,3)(4,5)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:30IClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s4;s7;s8;s8;;s10s12;s11s12;s2s9;s9;s12;s3s15;s16;s1s18s19;s7;s10;s11;s13;s14;s16;s17;s17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2812499 0.0994202 0.0937431 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= 11476 NPrTT= 56043 LenC2= 9952 LenP2D= 30509. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 4.80D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 230 231 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -2034.19932107539 -2033.60805754799 0.591263527404 -2034.26751188886 -0.659454340876 -2034.34780239772 -0.080290508851 -2034.73771179005 -0.389909392331 -2034.73035360630 0.007358183746 -2034.83878971901 -0.108436112704 -2034.84931611328 -0.010526394270 -2034.85082266725 -0.001506553976 -2034.85139382087 -0.000571153617 -2034.85142530300 -0.000031482129 -2034.85143597560 -0.000010672603 -2034.85143713966 -0.000001164057 -2034.85143732350 -0.000000183847 -2034.85143735488 -0.000000031380 -2034.85143735649 -0.000000001601 -2034.85143735696 -0.000000000477 -2034.85143735707 -0.000000000110 -2034.85143735709 -0.000000000021 -2034.85143736 19 2.019784384589e+03 -8.577976440099e+03 2.632078931646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=461719546. IVT= 202021 IEndB= 202021 NGot= 939524096 MDV= 485247896 LenX= 485247896 LenY= 485187430 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523547 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=461526882. 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.45D-14 1.08D-09 XBig12= 9.48D+02 2.28D+01. AX will form 93 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.45D-14 1.08D-09 XBig12= 2.24D+02 3.13D+00. 90 vectors produced by pass 2 Test12= 1.45D-14 1.08D-09 XBig12= 1.51D+00 2.25D-01. 90 vectors produced by pass 3 Test12= 1.45D-14 1.08D-09 XBig12= 2.07D-03 4.04D-03. 80 vectors produced by pass 4 Test12= 1.45D-14 1.08D-09 XBig12= 6.62D-07 7.08D-05. 19 vectors produced by pass 5 Test12= 1.45D-14 1.08D-09 XBig12= 1.06D-10 9.18D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.08D-09 XBig12= 1.89D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 465 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.863 -24.072 211.113 29.265 14.205 185.964 600.889 -105.690 415.176 109.919 48.423 437.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2716.400S 2018-04-14T23:35:11.000+02:00 -100.73837 -100.72950 -88.31232 -18.78431 -18.78420 -14.05097 -10.00533 -10.00298 -9.98854 -9.98576 -9.97429 -9.95301 -9.94921 -9.94849 -9.94581 -9.93986 -9.93942 -9.93873 -9.91632 -9.21716 -9.20843 -7.90357 -7.04312 -7.03478 -7.02898 -7.02885 -7.02036 -7.01952 -5.92365 -5.92127 -5.92094 -0.99145 -0.90145 -0.88181 -0.84110 -0.82115 -0.80164 -0.78379 -0.74536 -0.71461 -0.71170 -0.69418 -0.67581 -0.64831 -0.62087 -0.58789 -0.58066 -0.56830 -0.55055 -0.50858 -0.50431 -0.47552 -0.45776 -0.45454 -0.43976 -0.43670 -0.42431 -0.41892 -0.41575 -0.41331 -0.40624 -0.39954 -0.39648 -0.36674 -0.36110 -0.35340 -0.35163 -0.34849 -0.33489 -0.33198 -0.32335 -0.31080 -0.29464 -0.28995 -0.27715 -0.26628 -0.26504 -0.25990 -0.25775 -0.25558 -0.24962 -0.24704 -0.24489 -0.21582 -0.12802 -0.10115 -0.09115 -0.07525 -0.07315 -0.06076 -0.04790 -0.03526 -0.01106 -0.00605 0.00569 0.03726 0.03821 0.04164 0.06080 0.06179 0.07235 0.08205 0.09113 0.11320 0.12369 0.12517 0.13326 0.13738 0.14793 0.14957 0.15861 0.16507 0.17700 0.18363 0.18938 0.20070 0.21409 0.22969 0.23337 0.24071 0.24556 0.26090 0.27780 0.28781 0.30589 0.30841 0.31302 0.31763 0.32423 0.32771 0.33498 0.33891 0.34471 0.34548 0.34808 0.35752 0.35996 0.36576 0.37237 0.37521 0.38371 0.38604 0.39214 0.39576 0.40116 0.40856 0.41616 0.43267 0.44282 0.45924 0.46630 0.46934 0.48109 0.49466 0.50122 0.50751 0.51759 0.53833 0.55912 0.56833 0.58786 0.59118 0.59863 0.60539 0.61742 0.63137 0.63950 0.65090 0.65772 0.66024 0.68611 0.70210 0.70602 0.71445 0.72360 0.72888 0.74249 0.75146 0.77239 0.78708 0.79505 0.84207 0.84478 0.86322 0.87551 0.88016 0.90073 0.91591 0.93372 0.93819 0.95329 0.97145 0.98796 0.99498 1.00399 1.02081 1.03138 1.06202 1.06314 1.08466 1.11370 1.13013 1.16132 1.18881 1.19208 1.22775 1.25081 1.31297 1.35566 1.41764 1.42884 1.44894 1.56680 5.06237 5.07532 5.11925 5.83825 5.84305 5.87214 5.87382 5.89946 5.94876 7.38753 8.72835 8.91012 12.96209 22.22142 22.26384 22.50092 22.52206 22.52746 22.54555 22.58474 22.60800 22.62498 22.64204 22.67176 22.74633 22.74783 31.48930 41.41923 41.42819 191.62991 217.63561 217.82776 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 I Cl Cl S O O N C C C C C C C C C C C C C H H H H H H H H H H 0.175419 -0.000589 0.028245 0.960163 -0.514251 -0.512663 -0.535989 -0.081181 0.502875 -0.253774 -0.218393 0.450031 -0.355457 -0.363162 -0.249286 -0.319942 -0.795984 -0.013103 -0.154975 -0.387486 0.299664 0.283579 0.284400 0.247322 0.247578 0.305063 0.233041 0.232562 0.246024 0.260269 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 I Cl Cl S O O N C C C C C C C C C C C C C 0.175419 -0.000589 0.028245 0.960163 -0.514251 -0.512663 -0.236326 -0.081181 0.502875 0.029804 0.066007 0.450031 -0.108135 -0.115584 -0.249286 -0.014878 -0.084356 -0.013103 0.105294 -0.387486 0.00000 -6.62582242e-02 2.28765835e+00 -1.36925198e-01 3.12862943e+02 -2.40724826e+01 2.11113093e+02 2.92652697e+01 1.42045249e+01 1.85964370e+02 -6.4509 -4.9453 -2.6667 -0.0020 -0.0018 -0.0012 8.7289 14.9079 32.6442 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 8.5947 14.5451 32.6120 37.8092 49.5935 61.5126 72.6969 102.2327 124.6703 135.9206 149.3208 178.7847 183.3326 209.6682 226.5190 232.3780 242.9570 282.5202 296.9194 317.4301 363.5753 372.1636 388.3857 405.9576 410.2010 437.7470 450.9244 500.6169 503.4875 512.3178 577.0822 582.0737 620.1276 631.3439 702.5575 714.0230 721.5664 774.5815 785.2936 814.7583 824.4938 833.9074 845.8492 876.2274 952.4829 960.8942 964.7798 981.3850 989.8664 993.3824 1019.1329 1047.6882 1049.5473 1120.5227 1130.0440 1159.0294 1185.8286 1219.0486 1250.0388 1274.5819 1297.8008 1355.0683 1367.0631 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