Gaussian 09 GINC-KIMIK2064 CBGUSER 000199207 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 215.56889999999993 0 1 AuxInfo=1/0/N:9,13,14,11,12,7,8,6,15,10,5,1,3,4,2/E:(2,3)(4,5)(6,7)(13,14)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:30ClOOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s4s5;s5;s2;s10;s10;s11;s12;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4907.inp" -scrdir="/scratch/" chk=000199207.chk nprocshared=4 mem=3GB #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 000199207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 6 10 7 25 8 26 6 7 8 9 16 17 18 19 20 21 22 23 24 11 12 13 27 14 28 15 29 15 30 1.725 1.452 1.3786 1.4312 0.984 1.4342 0.9794 1.5458 1.5516 1.5482 1.5335 1.1073 1.1049 1.1055 1.1054 1.1031 1.1085 1.0959 1.1027 1.0935 1.4003 1.4114 1.3968 1.0944 1.3909 1.0878 1.3962 1.0912 1.4013 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 6 6 6 7 7 8 2 2 2 5 5 16 3 3 3 5 5 18 4 4 4 5 5 20 5 5 5 22 22 23 2 2 11 10 10 13 10 10 14 11 11 15 12 12 15 1 1 13 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 25 26 7 8 9 8 9 9 5 16 17 16 17 17 5 18 19 18 19 19 5 20 21 20 21 21 22 23 24 23 24 24 11 12 12 13 27 27 14 28 28 15 29 29 15 30 30 13 14 14 120.0043 109.5181 110.2978 110.7047 110.1631 108.173 107.9377 109.4974 110.3685 110.8454 100.847 111.2925 111.8104 111.6799 109.8979 111.0548 103.0022 109.3516 111.6664 111.212 110.2524 111.0183 109.4103 102.6734 111.9689 112.0266 109.334 111.8179 110.2332 112.683 106.045 107.9492 107.8109 125.678 112.2715 122.0457 118.703 121.2598 120.0344 118.7523 119.6998 121.5469 119.2857 120.1636 120.5506 119.1432 120.5147 120.3421 119.0875 118.8426 122.0699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 25 25 25 26 26 26 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 2 2 12 12 2 2 11 11 10 10 27 27 10 10 28 28 11 11 29 29 12 12 30 30 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 10 10 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 16 17 11 12 5 18 19 5 20 21 2 16 17 2 16 17 2 16 17 3 18 19 3 18 19 3 18 19 4 20 21 4 20 21 4 20 21 22 23 24 22 23 24 22 23 24 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 1 14 1 14 1 13 1 13 -95.7309 145.7305 29.2047 -1.7213 179.0623 73.1768 -167.1591 -49.9246 68.1761 -55.9008 -171.9426 -35.1256 76.5451 -159.8419 84.1841 -164.1452 -40.5322 -155.0999 -43.4292 80.1838 -61.2451 -175.5973 60.7796 178.1128 63.7606 -59.8625 57.9331 -56.419 179.9579 50.8751 173.4832 -63.2659 171.8556 -65.5363 57.7146 -68.5141 54.094 177.3449 -170.4154 71.8838 -48.6054 68.8557 -48.8451 -169.3343 -49.8274 -167.5282 71.9826 -179.0196 1.5997 0.1249 -179.2557 179.1162 -0.5207 -0.1329 -179.7697 -0.0707 -179.9792 179.3177 -0.5907 0.0858 -179.8886 179.7156 -0.2588 -179.9293 0.0287 -0.0212 179.9368 179.9215 -0.0366 -0.1041 179.9378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7750 NPrTT= 38585 LenC2= 7032 LenP2D= 23398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.66D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00311 0.00329 0.00507 0.00993 0.01068 0.01604 0.01993 0.02029 0.02073 0.02092 0.02105 0.02121 0.02134 0.02138 0.02158 0.04112 0.04572 0.04758 0.05044 0.05178 0.05371 0.05477 0.05596 0.05689 0.05742 0.06246 0.07759 0.11522 0.11833 0.11951 0.14054 0.14146 0.14300 0.14879 0.15420 0.15963 0.15994 0.15998 0.16001 0.16047 0.16123 0.16308 0.16410 0.16661 0.20669 0.21931 0.22323 0.22833 0.23598 0.24407 0.25001 0.25509 0.27311 0.28625 0.29203 0.29395 0.30803 0.32828 0.32915 0.33093 0.33167 0.33347 0.33383 0.33480 0.34127 0.34330 0.34379 0.34671 0.34701 0.35070 0.37277 0.40392 0.40626 0.41121 0.42026 0.44386 0.44558 0.45936 0.46601 0.49015 0.50552 0.51455 0.60888 RFO step: Lambda=-1.43346579D-07. 1 2 0.00058460 0.00000027 0.00000027 0.00000013 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 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 D71 3.45192 2.80193 2.66288 2.77061 1.87611 2.78406 1.86994 2.92548 2.95201 2.92940 2.92921 2.08437 2.08561 2.08587 2.09705 2.09912 2.08389 2.09144 2.08703 2.09239 2.67883 2.67816 2.67301 2.06951 2.66286 2.06736 2.65710 2.06694 2.66424 2.06679 2.10588 1.86965 1.90941 1.91471 1.94053 1.86946 1.87970 1.92212 1.93772 1.95904 1.82045 1.93625 1.90701 1.93236 1.90481 1.96947 1.83447 1.92551 1.91917 1.91556 1.89712 1.97098 1.93176 1.82226 1.91609 1.92970 1.88978 1.93523 1.91697 1.95831 1.88189 1.88947 1.87949 2.17685 2.00468 2.10161 2.08189 2.12891 2.07211 2.09748 2.07831 2.10737 2.08863 2.09148 2.10303 2.07603 2.10263 2.10451 2.08292 2.07956 2.12070 -1.84242 2.37826 0.32968 0.24060 -2.91188 1.29486 -2.89695 -0.85483 1.25431 -0.90185 -2.93167 -0.73190 1.27863 -2.90615 1.34540 -2.92725 -0.82885 -2.81793 -0.80740 1.29101 -0.71398 -2.75587 1.44122 -2.82836 1.41294 -0.67315 1.33948 -0.70241 -2.78850 1.02281 -3.09558 -1.01166 3.12097 -0.99742 1.08649 -1.05665 1.10814 -3.09113 -2.96656 1.23847 -0.85138 1.23536 -0.84279 -2.93264 -0.84494 -2.92310 1.27024 3.13723 0.02135 0.00709 -3.10879 -3.13226 0.01538 -0.00104 -3.13659 -0.00620 -3.13778 3.11053 -0.02105 -0.00583 -3.14077 3.12961 -0.00533 -3.13939 -0.00073 -0.00787 3.13078 -3.13775 0.00677 -0.00281 -3.14148 0.00003 0.00000 -0.00002 0.00010 0.00001 0.00000 0.00001 -0.00003 -0.00010 -0.00001 0.00002 0.00000 -0.00002 0.00000 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0.00012 0.00002 -0.00001 0.00003 0.00015 0.00012 0.00015 0.00011 0.00008 0.00012 -0.00022 -0.00003 -0.00005 -0.00034 -0.00015 -0.00017 -0.00027 -0.00008 -0.00010 0.00033 0.00029 0.00033 0.00040 0.00036 0.00040 0.00022 0.00018 0.00022 -0.00007 0.00005 -0.00008 0.00004 0.00002 0.00006 0.00003 0.00007 0.00005 0.00014 -0.00006 0.00002 0.00004 0.00001 0.00001 -0.00003 0.00009 0.00002 0.00000 -0.00007 -0.00014 -0.00007 -0.00010 -0.00003 0.00005 -0.00001 -0.00008 0.00022 0.00003 0.00000 0.00002 -0.00001 -0.00027 -0.00001 0.00003 0.00001 -0.00006 0.00000 -0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00009 -0.00004 -0.00005 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00008 -0.00001 0.00019 0.00011 -0.00002 -0.00024 -0.00007 0.00004 0.00004 -0.00004 0.00026 -0.00032 0.00010 0.00021 0.00002 -0.00010 0.00011 -0.00027 0.00020 -0.00012 0.00008 0.00007 0.00006 0.00006 -0.00018 0.00001 0.00012 0.00000 -0.00002 0.00004 -0.00012 0.00009 0.00008 0.00005 -0.00014 0.00012 -0.00007 -0.00005 0.00004 0.00003 -0.00007 0.00002 0.00006 -0.00008 -0.00005 0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00002 0.00005 -0.00056 -0.00048 -0.00077 0.00124 0.00104 0.00075 0.00083 0.00094 -0.00168 -0.00175 -0.00164 -0.00027 -0.00033 -0.00024 -0.00042 -0.00047 -0.00039 -0.00012 -0.00017 -0.00009 -0.00030 -0.00043 -0.00059 -0.00010 -0.00023 -0.00039 -0.00041 -0.00054 -0.00071 0.00025 0.00016 0.00020 -0.00006 -0.00015 -0.00011 0.00007 -0.00002 0.00002 0.00035 0.00031 0.00050 0.00064 0.00059 0.00079 0.00045 0.00041 0.00060 -0.00010 -0.00012 0.00011 0.00008 0.00009 0.00007 -0.00009 -0.00011 -0.00004 -0.00010 -0.00002 -0.00007 0.00001 0.00002 0.00003 0.00004 -0.00006 -0.00003 -0.00001 0.00002 0.00008 0.00005 0.00007 0.00004 0.00004 0.00001 -0.00010 0.00031 0.00001 0.00003 0.00004 0.00004 -0.00030 0.00003 0.00007 -0.00003 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00008 0.00000 -0.00001 0.00001 0.00007 0.00000 0.00003 -0.00002 -0.00004 -0.00001 0.00016 0.00013 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-0.00002 -0.00004 0.00001 3.45197 2.80194 2.66278 2.77091 1.87612 2.78409 1.86998 2.92552 2.95171 2.92943 2.92928 2.08435 2.08557 2.08587 2.09703 2.09913 2.08388 2.09144 2.08702 2.09241 2.67891 2.67816 2.67300 2.06951 2.66292 2.06736 2.65713 2.06692 2.66420 2.06678 2.10604 1.86978 1.90932 1.91435 1.94032 1.86964 1.87992 1.92207 1.93792 1.95877 1.82059 1.93643 1.90708 1.93212 1.90498 1.96901 1.83470 1.92557 1.91939 1.91551 1.89714 1.97105 1.93174 1.82215 1.91617 1.92965 1.88979 1.93531 1.91686 1.95839 1.88197 1.88951 1.87932 2.17686 2.00477 2.10150 2.08197 2.12883 2.07210 2.09753 2.07834 2.10730 2.08860 2.09152 2.10302 2.07604 2.10263 2.10450 2.08293 2.07956 2.12069 -1.84260 2.37805 0.32911 0.24129 -2.91138 1.29548 -2.89616 -0.85386 1.25246 -0.90386 -2.93361 -0.73218 1.27842 -2.90627 1.34503 -2.92755 -0.82906 -2.81806 -0.80746 1.29104 -0.71426 -2.75630 1.44066 -2.82831 1.41284 -0.67339 1.33918 -0.70286 -2.78909 1.02284 -3.09545 -1.01151 3.12057 -0.99773 1.08621 -1.05685 1.10804 -3.09121 -2.96588 1.23907 -0.85055 1.23640 -0.84184 -2.93145 -0.84427 -2.92251 1.27106 3.13707 0.02128 0.00712 -3.10867 -3.13215 0.01551 -0.00110 -3.13663 -0.00619 -3.13773 3.11044 -0.02111 -0.00577 -3.14074 3.12965 -0.00532 -3.13936 -0.00075 -0.00788 3.13073 -3.13781 0.00675 -0.00285 -3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000021 0.002343 0.000585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.341864e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 6 10 7 25 8 26 6 7 8 9 16 17 18 19 20 21 22 23 24 11 12 13 27 14 28 15 29 15 30 1.8267 1.4827 1.4091 1.4661 0.9928 1.4733 0.9895 1.5481 1.5621 1.5502 1.5501 1.103 1.1037 1.1038 1.1097 1.1108 1.1027 1.1067 1.1044 1.1072 1.4176 1.4172 1.4145 1.0951 1.4091 1.094 1.4061 1.0938 1.4099 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 7 8 6 6 6 7 7 8 2 2 2 5 5 16 3 3 3 5 5 18 4 4 4 5 5 20 5 5 5 22 22 23 2 2 11 10 10 13 10 10 14 11 11 15 12 12 15 1 1 13 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 25 26 7 8 9 8 9 9 5 16 17 16 17 17 5 18 19 18 19 19 5 20 21 20 21 21 22 23 24 23 24 24 11 12 12 13 27 27 14 28 28 15 29 29 15 30 30 13 14 14 120.6581 107.1231 109.4009 109.705 111.1839 107.1119 107.6987 110.1291 111.0234 112.2449 104.3039 110.9392 109.2638 110.7162 109.1378 112.8421 105.1071 110.3236 109.9602 109.7536 108.6968 112.9286 110.6814 104.4078 109.7838 110.5634 108.2766 110.8806 109.8342 112.203 107.8243 108.2588 107.6869 124.7242 114.8596 120.4133 119.2833 121.9777 118.723 120.177 119.0784 120.7437 119.6695 119.8332 120.4948 118.9475 120.4721 120.5793 119.3427 119.1498 121.5073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 6 6 25 25 25 26 26 26 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 2 2 12 12 2 2 11 11 10 10 27 27 10 10 28 28 11 11 29 29 12 12 30 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 10 10 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 16 17 11 12 5 18 19 5 20 21 2 16 17 2 16 17 2 16 17 3 18 19 3 18 19 3 18 19 4 20 21 4 20 21 4 20 21 22 23 24 22 23 24 22 23 24 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 1 14 1 14 1 13 1 -105.5626 136.2644 18.8892 13.7852 -166.8384 74.19 -165.9828 -48.9781 71.8669 -51.6722 -167.9722 -41.935 73.2603 -166.5102 77.0856 -167.7191 -47.4896 -161.4557 -46.2604 73.9691 -40.9083 -157.8998 82.5759 -162.053 80.9556 -38.5687 76.7465 -40.2449 -159.7692 58.6029 -177.3635 -57.9639 178.8183 -57.1481 62.2514 -60.5417 63.4919 -177.1086 -169.9712 70.9592 -48.7805 70.7811 -48.2885 -168.0281 -48.4115 -167.481 72.7793 179.7503 1.2234 0.4064 -178.1204 -179.4655 0.8812 -0.0599 -179.7132 -0.3551 -179.7814 178.22 -1.2063 -0.3338 -179.953 179.3137 -0.3056 -179.8736 -0.0418 -0.4512 179.3806 -179.78 0.3879 -0.1612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 215.56889999999993 AuxInfo=1/0/N:9,13,14,11,12,7,8,6,15,10,5,1,3,4,2/E:(2,3)(4,5)(6,7)(13,14)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:30ClOOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s4s5;s5;s2;s10;s10;s11;s12;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.848486 0.000000 8.590647 3.116854 0.000000 6.757640 3.740979 4.908921 0.000000 7.437207 2.468832 2.459902 2.458999 0.000000 6.789749 1.451971 2.973292 2.860523 1.545810 0.000000 7.714552 2.746595 1.431168 3.786539 1.551568 2.548104 0.000000 6.834027 3.208396 3.788221 1.434185 1.548224 2.537008 2.506795 0.000000 8.859985 3.742443 2.909830 3.031514 1.533452 2.493915 2.519336 2.530046 0.000000 4.477284 1.378645 4.327221 3.794636 3.331772 2.451713 3.673670 3.473864 4.732956 0.000000 3.993065 2.472505 5.287302 3.152835 3.670495 2.924091 4.397423 3.300955 4.969815 1.400280 0.000000 3.987833 2.316853 4.907713 5.125921 4.477856 3.679551 4.416154 4.654041 5.920675 1.411447 2.459742 0.000000 2.695682 3.710191 6.535169 4.160207 4.985754 4.317799 5.592377 4.393700 6.308753 2.406356 1.396797 2.820175 0.000000 2.696522 3.605758 6.229464 5.791461 5.600595 4.855428 5.603532 5.476380 7.074729 2.411548 2.823687 1.390924 2.447598 0.000000 1.724966 4.124487 6.916318 5.373194 5.790660 5.089883 6.086017 5.349098 7.220710 2.752318 2.410086 2.407627 1.396236 1.401288 0.000000 7.607148 1.984810 2.840838 3.799373 2.210783 1.107305 2.957681 3.499722 2.633564 3.205530 3.850457 4.251049 5.220632 5.517427 5.897762 0.000000 6.523314 2.119921 4.052157 2.394997 2.207297 1.104873 3.495852 2.662041 2.929607 2.608506 2.560122 3.977096 3.911662 4.948899 4.902138 1.810980 0.000000 8.440995 3.828805 1.995558 4.160756 2.212687 3.519934 1.105482 2.797096 2.758733 4.649065 5.243351 5.355740 6.368915 6.457914 6.883510 3.922375 4.371695 0.000000 6.867597 2.453456 2.078118 4.046143 2.206891 2.817478 1.105393 2.757579 3.492660 3.094713 3.943454 3.588411 4.985176 4.707725 5.285660 3.384781 3.718230 1.813831 0.000000 7.611148 4.196885 4.125490 2.079691 2.211676 3.510027 2.814649 1.103060 2.758855 4.493215 4.317688 5.577052 5.293846 6.355796 6.216376 4.363717 3.694935 2.654328 3.184356 0.000000 5.861575 2.997007 4.101440 1.995782 2.216515 2.837930 2.752612 1.108467 3.508852 2.881762 2.677726 3.903751 3.591048 4.572915 4.424269 3.902416 2.972140 3.143729 2.539541 1.804177 0.000000 9.438704 4.613840 3.388112 3.320413 2.191237 3.465416 2.854021 2.717536 1.095870 5.507178 5.659942 6.662446 6.926241 7.759454 7.855176 3.707117 3.858129 2.652865 3.856714 2.486746 3.752468 0.000000 9.479319 3.954281 2.476116 4.071941 2.176440 2.833327 2.671279 3.482816 1.102662 5.146530 5.616945 6.211079 6.993748 7.472808 7.790709 2.551353 3.473610 2.940398 3.712658 3.722092 4.350804 1.756351 0.000000 8.980793 4.097071 3.857703 2.862357 2.200110 2.674991 3.488997 2.904951 1.093496 4.984845 5.007416 6.285044 6.331763 7.375293 7.375992 2.760283 2.713663 3.815553 4.361407 3.242511 3.918460 1.770665 1.774605 0.000000 8.175098 2.581799 0.983952 5.109389 2.747625 2.717067 1.989315 4.122626 3.374298 3.857945 4.964972 4.330455 6.198605 5.701413 6.486304 2.422275 3.814865 2.828931 2.285418 4.670960 4.305952 4.067146 2.924222 4.157399 0.000000 7.692398 4.357420 5.131302 0.979377 2.714898 3.226689 4.137044 1.997644 2.749472 4.607596 4.028922 5.973819 5.068373 6.709515 6.309175 3.972873 2.743324 4.399570 4.613864 2.331605 2.837119 2.926871 3.815362 2.339312 5.410291 0.000000 4.858683 2.778535 5.289383 2.246813 3.283256 2.646235 4.345443 2.780069 4.371924 2.179231 1.094427 3.453631 2.163122 3.918073 3.404747 3.613695 1.972893 5.116802 4.148449 3.797602 2.465257 5.033319 5.135891 4.238971 5.084544 3.054576 0.000000 4.864335 2.494955 4.570580 5.807997 4.709630 3.946782 4.357234 5.156724 6.091307 2.167214 3.434934 1.087774 3.907571 2.168207 3.407196 4.300421 4.474040 5.301443 3.515098 6.024297 4.499025 6.845756 6.200364 6.566701 3.896097 6.593687 4.339043 0.000000 2.846642 4.621595 7.369979 4.269989 5.578636 5.000720 6.341544 4.772665 6.789084 3.401134 2.161790 3.911243 1.091160 3.433243 2.165389 5.934399 4.414978 7.039700 5.816704 5.588545 4.041888 7.336724 7.574911 6.692463 7.100791 5.123229 2.492879 4.998712 0.000000 2.842144 4.476097 6.890537 6.852458 6.532362 5.810301 6.363000 6.457852 8.016875 3.409479 3.914438 2.160006 3.430764 1.090897 2.167511 6.394665 5.980341 7.185765 5.396601 7.289958 5.525713 8.690305 8.348364 8.374162 6.325887 7.774920 5.008819 2.513992 4.326002 0.000000 1.1521528 0.2507259 0.2216136 -9.95798 -9.95271 -9.95065 -9.94489 -9.92561 -9.91424 -9.91397 -9.90848 -9.90623 -9.89519 -9.17972 -7.00495 -6.99155 -6.99115 -0.98897 -0.95633 -0.93981 -0.82393 -0.77156 -0.75117 -0.69513 -0.67656 -0.63856 -0.62566 -0.61445 -0.56972 -0.54167 -0.51717 -0.49899 -0.47312 -0.45622 -0.44933 -0.44032 -0.42350 -0.41768 -0.40987 -0.39756 -0.38607 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4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74380 1.22406 0.97417 1.01020 1.08472 0.92505 1.78892 1.79931 1.80097 0.22803 0.22727 0.22764 0.75216 0.88345 0.89907 0.65397 0.86991 0.93038 1.13224 0.85943 0.93523 0.90389 1.03698 1.18432 1.24254 0.20781 0.37700 0.40156 1.13229 0.85954 0.94312 0.89537 1.15270 1.05219 1.25619 0.38293 0.29965 0.46364 1.13228 0.85955 0.94081 0.89863 1.13667 1.21049 1.11757 0.37531 0.43590 0.33931 1.17436 0.81397 0.73315 0.44332 0.86031 0.87016 0.85831 -0.04388 -0.05481 0.01428 1.17439 0.81405 0.74177 0.66814 0.77586 0.94608 0.87272 0.08438 0.27639 0.12680 1.17439 0.81416 0.74114 0.63804 0.96852 0.73714 0.89000 0.24788 0.06108 0.12899 1.17439 0.81414 0.74014 0.64585 0.96989 0.81234 0.81426 0.28219 0.09502 0.08488 1.17420 0.81427 0.72140 0.71209 0.87787 0.94089 0.91115 0.14892 0.27777 0.19463 1.17442 0.81403 0.77826 0.26767 0.80398 0.91300 0.83841 -0.01844 -0.08190 0.11248 1.17427 0.81410 0.74840 0.51189 0.92320 0.90387 0.83323 0.11743 0.05848 0.25393 1.17432 0.81409 0.75035 0.53783 0.88835 0.93562 0.81726 0.07612 0.19516 0.20683 1.17435 0.81405 0.75114 0.52907 0.88445 0.94001 0.80413 0.01321 0.16834 0.15611 1.17436 0.81408 0.75376 0.50087 0.91235 0.90095 0.81526 0.12758 -0.03364 0.21524 1.17434 0.81402 0.75076 0.61159 0.81950 0.91921 0.86917 0.00973 0.01078 0.19544 0.51491 0.23460 0.51187 0.24772 0.51612 0.26977 0.51527 0.26302 0.51831 0.25767 0.51461 0.24249 0.51371 0.26730 0.50574 0.22574 0.51653 0.27591 0.48873 0.15054 0.49222 0.16019 0.50702 0.18708 0.51427 0.22613 0.51353 0.23078 0.51402 0.23178 -2.8672 -0.4474 1.3251 3.1901 -101.9037 -99.2990 -94.6786 13.6715 -3.7050 -1.6030 -3.2766 -0.6719 3.9485 13.6715 -3.7050 -1.6030 -82.4588 19.1516 35.0586 7.0981 -19.1820 22.1672 -26.8450 5.4454 21.5509 -13.8097 -4697.5527 -1114.6786 -492.1805 668.3270 340.9259 472.4883 -5.4660 352.1398 -18.5990 -997.6155 -822.2047 -262.9941 -26.2690 73.4206 160.9879 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 0 215.56889999999993 AuxInfo=1/0/N:9,13,14,11,12,7,8,6,15,10,5,1,3,4,2/E:(2,3)(4,5)(6,7)(13,14)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:30ClOOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s4s5;s5;s2;s10;s10;s11;s12;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.035393 0.000000 8.775290 2.915481 0.000000 7.077590 3.856218 5.010107 0.000000 7.806100 2.516539 2.523493 2.520516 0.000000 6.983697 1.482719 2.830734 3.014207 1.548095 0.000000 8.302601 2.827108 1.466142 3.853376 1.562139 2.543166 0.000000 7.250979 3.195715 3.817916 1.473260 1.550173 2.556177 2.513103 0.000000 9.131449 3.809846 3.184791 3.031031 1.550073 2.492283 2.551394 2.555353 0.000000 4.630604 1.409137 4.250200 3.984053 3.496229 2.512948 3.949225 3.620048 4.852940 0.000000 4.119275 2.504178 5.231500 3.314774 3.794246 2.989087 4.622746 3.436277 5.027711 1.417574 0.000000 4.109750 2.381870 4.917230 5.349158 4.726133 3.754671 4.849531 4.884544 6.122762 1.417223 2.460102 0.000000 2.798404 3.768517 6.540860 4.349165 5.169106 4.396615 5.924015 4.618177 6.403772 2.443742 1.414497 2.826928 0.000000 2.798808 3.690625 6.290353 6.043071 5.885091 4.949496 6.099622 5.774590 7.292591 2.449870 2.843178 1.409123 2.456978 0.000000 1.826680 4.209270 6.973517 5.610103 6.049585 5.186837 6.539731 5.646521 7.393271 2.803925 2.438616 2.428257 1.406078 1.409854 0.000000 7.761112 2.055040 2.646727 3.942670 2.177136 1.103003 2.883096 3.496606 2.598797 3.256298 3.910423 4.302502 5.278991 5.576425 5.961275 0.000000 6.641964 2.141531 3.923779 2.591295 2.196233 1.103659 3.501195 2.716940 2.854783 2.627745 2.605131 3.978353 3.948197 4.964087 4.931361 1.798017 0.000000 9.268704 3.923705 2.052188 4.270414 2.199058 3.472549 1.103792 2.929966 2.646153 5.016576 5.584661 5.922877 6.869123 7.142780 7.537997 3.722562 4.347935 0.000000 7.654794 2.771240 2.123961 4.004720 2.200798 2.978105 1.109710 2.580808 3.487906 3.610288 4.310543 4.337626 5.470666 5.488891 5.957885 3.541115 3.867916 1.798643 0.000000 8.089120 4.144931 4.154019 2.135492 2.191481 3.516909 2.717479 1.110808 2.827991 4.624472 4.461958 5.805003 5.553214 6.676328 6.552393 4.339954 3.767376 2.712998 2.772569 0.000000 6.350820 2.895005 4.013317 2.048178 2.195439 2.793417 2.769421 1.102748 3.515894 2.995400 2.818922 4.122110 3.870495 4.899260 4.778921 3.840691 2.985559 3.374422 2.393347 1.793946 0.000000 9.784127 4.681519 3.751444 3.243720 2.202387 3.468685 2.895342 2.725801 1.106742 5.656980 5.735057 6.924297 7.058738 8.051292 8.091272 3.677813 3.797254 2.579902 3.761807 2.549944 3.771305 0.000000 9.746923 4.040931 2.811074 4.088068 2.187270 2.816263 2.695581 3.501868 1.104409 5.269428 5.676292 6.421867 7.085158 7.693126 7.959848 2.486222 3.374977 2.733566 3.774644 3.759731 4.350486 1.786864 0.000000 9.074782 4.130945 4.087113 2.857312 2.219429 2.667745 3.524829 2.939395 1.107245 5.012014 4.970152 6.357059 6.296336 7.438237 7.393035 2.752654 2.603030 3.734230 4.375131 3.372444 3.911083 1.794087 1.785708 0.000000 8.049330 2.259613 0.992797 5.122752 2.796608 2.603607 1.998083 4.014965 3.715177 3.564756 4.709526 4.071693 5.957242 5.466312 6.254701 2.434190 3.691398 2.860831 2.298527 4.550342 4.001536 4.435550 3.428817 4.464075 0.000000 8.007781 4.548029 5.314972 0.989531 2.805044 3.464812 4.186091 2.029330 2.778583 4.843838 4.224249 6.236248 5.267772 6.983101 6.554781 4.215477 3.032943 4.413360 4.535114 2.358572 2.876295 2.807008 3.864997 2.429833 5.566504 0.000000 4.963596 2.809682 5.215758 2.332879 3.320624 2.724661 4.438321 2.795460 4.361170 2.202987 1.095136 3.463735 2.165413 3.937750 3.422455 3.711789 2.091549 5.288506 4.300357 3.830228 2.453572 5.003568 5.138642 4.172665 4.873518 3.201061 0.000000 4.980081 2.561744 4.593806 6.041196 4.975264 4.025072 4.813845 5.383650 6.337956 2.170809 3.443368 1.094002 3.920762 2.181417 3.428187 4.357593 4.477002 5.874166 4.324119 6.240202 4.686653 7.158809 6.464935 6.688430 3.662493 6.876761 4.361622 0.000000 2.929266 4.671012 7.369319 4.414415 5.722366 5.068718 6.624828 4.965989 6.835524 3.436337 2.176345 3.920675 1.093776 3.446372 2.175841 5.986652 4.454100 7.495652 6.206757 5.834285 4.301010 7.409684 7.617735 6.611595 6.864896 5.270304 2.485028 5.014530 0.000000 2.929883 4.559624 6.974359 7.117240 6.838774 5.901572 6.903757 6.779539 8.262805 3.443996 3.936857 2.178277 3.446307 1.093697 2.180077 6.444617 5.986808 7.938549 6.239174 7.641755 5.874006 9.025882 8.598215 8.453219 6.100577 8.060803 5.031341 2.523015 4.347221 0.000000 1.1331888 0.2341845 0.2055373 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= 181 181 181 181 181 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 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= 7750 NPrTT= 38585 LenC2= 6971 LenP2D= 23098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.46D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1112.65658060432 -1112.72924434548 -0.072663741161 -1112.92684078015 -0.197596434675 -1112.92990150862 -0.003060728468 -1112.93790707902 -0.008005570393 -1112.93807927309 -0.000172194070 -1112.93811141775 -0.000032144666 -1112.93811502184 -0.000003604093 -1112.93817700023 -0.000061978388 -1112.93817731554 -0.000000315310 -1112.93817720512 0.000000110420 -1112.93817744226 -0.000000237133 -1112.93817744634 -0.000000004083 -1112.93817744673 -0.000000000394 -1112.93817744677 -0.000000000039 -1112.93817744678 -0.000000000008 -1112.93817745 16 1.109266316145e+03 -4.866616960091e+03 1.520250886836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12803334e+00 -1.76018079e-01 5.21343754e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040649386 -0.021701313 -0.014282826 -0.003747940 0.009223805 0.002361540 -0.008425811 0.023707881 0.006823860 0.009360970 -0.019624888 0.014517753 -0.002900897 -0.004901549 -0.009623160 -0.004725561 0.009946162 0.004660395 0.000086662 -0.005527259 -0.003223942 0.007804419 0.005660778 -0.007740711 -0.005241535 0.005732658 0.000739939 0.006653529 0.011040672 -0.006357765 -0.008753351 -0.003880065 0.007199078 -0.000147012 -0.001978695 0.000883386 0.001832026 -0.005677713 0.001008590 0.005525736 0.004490541 -0.004232727 -0.020099575 0.010208205 0.007338855 -0.006879700 -0.006372106 0.001827409 -0.003751363 0.001331383 0.000788586 0.002660111 -0.006507314 0.000015676 0.000358136 -0.006036461 -0.002366268 -0.003704420 0.004087378 -0.005197712 -0.005246507 0.004142914 -0.002062866 -0.003891744 -0.004438127 -0.004878867 0.001524635 0.001243015 0.000946063 0.000961873 -0.004315602 0.008227934 0.004905460 0.002477037 0.000985351 -0.007125547 -0.002638427 0.004535347 0.001086413 -0.001865711 -0.001642843 -0.001366649 0.003423884 -0.000117610 0.000575994 -0.001777553 0.000056429 0.002022262 0.000526472 -0.001188894 0.040649386 0.008121362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1112.95315518041 -1112.95317836395 -0.000023183537 -1112.95317822387 0.000000140072 -1112.95317861323 -0.000000389355 -1112.95317862918 -0.000000015947 -1112.95317863839 -0.000000009215 -1112.95317863874 -0.000000000352 -1112.95317863877 -0.000000000024 -1112.95317863876 0.000000000005 -1112.95317864 9 1.108473572694e+03 -4.818008772998e+03 1.496398020786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698181 -18.802375 -18.779197 -18.758608 -9.976639 -9.962497 -9.960083 -9.957921 -9.949284 -9.931201 -9.923340 -9.922310 -9.917555 -9.915311 -9.903545 -9.177196 -7.002947 -6.989175 -6.988966 -0.974463 -0.943915 -0.926525 -0.806927 -0.763833 -0.750539 -0.693732 -0.676567 -0.640698 -0.628363 -0.613178 -0.569342 -0.541918 -0.513728 -0.497259 -0.468068 -0.451075 -0.447148 -0.435886 -0.423752 -0.420093 -0.407436 -0.398203 -0.385305 -0.370431 -0.369567 -0.360926 -0.343518 -0.337989 -0.335019 -0.330591 -0.327320 -0.308282 -0.298388 -0.290871 -0.274302 -0.264885 -0.260330 -0.241070 -0.240108 -0.219024 -0.197654 -0.051894 -0.036986 -0.011184 0.013466 0.027348 0.065513 0.075771 0.087854 0.093174 0.101604 0.106034 0.121339 0.125961 0.132860 0.137697 0.142562 0.146595 0.149715 0.152599 0.159147 0.169131 0.178032 0.181892 0.189455 0.201601 0.211270 0.216630 0.224513 0.237903 0.244532 0.271710 0.273461 0.288046 0.297461 0.308591 0.319715 0.326952 0.338189 0.342041 0.346516 0.351836 0.363248 0.367031 0.375108 0.379560 0.385784 0.387152 0.396101 0.405671 0.407926 0.412062 0.424672 0.441441 0.447419 0.457109 0.469769 0.494005 0.513607 0.521840 0.545579 0.553922 0.593648 0.611111 0.622930 0.633192 0.634485 0.643286 0.672021 0.690059 0.694527 0.739888 0.765670 0.780754 0.787331 0.818609 0.832464 0.869305 0.876928 0.895339 0.906633 0.924846 0.929664 0.950248 0.966627 0.969968 0.989910 1.007118 1.015350 1.049340 1.080525 1.083658 1.091521 1.102094 1.128969 1.144278 1.165058 1.169282 1.190546 1.238989 1.257052 1.289067 1.298033 1.367828 1.394542 1.479316 1.655271 1.714039 1.822515 5.879625 5.910345 5.914388 8.805681 22.259868 22.428014 22.498813 22.561140 22.581323 22.584897 22.611691 22.614020 22.665033 22.681571 22.767385 41.469550 41.501695 41.563374 217.706726 137.016913 29.116434 29.118986 29.118685 15.957445 15.956651 15.957843 15.958988 15.959371 15.958421 15.955215 15.954943 15.954635 15.954362 15.956347 21.398085 20.479108 20.497589 20.497468 2.510255 2.545464 2.544374 1.878598 1.984419 1.919642 1.614401 1.963285 1.429549 1.760215 1.709198 1.470223 1.694216 1.544325 1.383681 1.404308 1.278998 1.385872 1.457607 1.456215 1.555848 1.373706 1.291408 1.258661 1.367930 1.364541 1.238797 1.780199 1.331241 1.464457 1.481162 1.490536 1.650682 1.958783 1.896675 2.102102 2.375758 2.097332 2.020453 1.276753 2.265114 1.892317 1.380674 1.703183 2.646031 1.570539 1.863574 2.020107 1.466729 1.655080 1.197824 1.470930 1.393759 1.391682 1.549110 1.288390 1.489517 1.336303 1.290504 1.342070 1.415393 1.598369 1.505040 1.280474 1.943833 1.477204 1.433835 1.146981 1.428835 1.660556 1.545652 1.364532 1.491733 1.415809 1.386427 1.388606 1.552718 1.911537 1.360650 1.619473 1.862552 1.492314 1.906120 1.669488 1.675413 1.678316 2.148812 1.564002 1.811234 2.343535 2.339959 1.901579 2.273073 2.162863 1.938054 1.898297 1.803126 1.907479 2.071476 2.540351 2.131228 2.068874 1.902305 2.331107 2.923426 2.099213 2.425999 2.861109 2.403301 2.246936 3.006292 2.810335 2.600739 2.663457 2.795507 2.949748 2.927604 2.806893 3.076512 2.784415 2.774040 2.801421 2.981613 2.873768 3.043950 3.026073 2.835612 2.959392 3.041220 2.873244 3.038904 2.810302 3.116933 2.732135 3.035016 2.724132 2.725942 2.896468 2.713936 2.798278 2.829485 2.749692 2.883559 2.956657 3.036692 3.036562 3.051960 4.850735 4.699710 5.356418 16.519594 16.516284 16.579824 34.857253 57.407511 57.408512 57.405739 57.407169 57.397684 57.398803 57.396898 57.396282 57.379264 57.395869 57.383114 105.850896 105.849190 105.840355 561.912223 1.108473572694D+03 PT2627.100S Thu Nov 2 18:49:29 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.023079 -0.280989 -0.437625 -0.446509 0.330839 -0.480577 -0.401332 -0.433089 -0.773195 0.398096 -0.338804 -0.395925 -0.234857 -0.180822 -0.174541 0.250494 0.240406 0.214111 0.221709 0.224017 0.242904 0.218989 0.268514 0.207561 0.360726 0.347593 0.305905 0.259595 0.255685 0.254201 0.00000 -9.96250 -9.96008 -9.95792 -9.94928 -9.93120 -9.92334 -9.92231 -9.91756 -9.91531 -9.90354 -9.17720 -7.00295 -6.98918 -6.98897 -0.97446 -0.94391 -0.92653 -0.80693 -0.76383 -0.75054 -0.69373 -0.67657 -0.64070 -0.62836 -0.61318 -0.56934 -0.54192 -0.51373 -0.49726 -0.46807 -0.45108 -0.44715 -0.43589 -0.42375 -0.42009 -0.40744 -0.39820 -0.38531 -0.37043 -0.36957 -0.36093 -0.34352 -0.33799 -0.33502 -0.33059 -0.32732 -0.30828 -0.29839 -0.29087 -0.27430 -0.26489 -0.26033 -0.24107 -0.24011 -0.21902 -0.19765 -0.05189 -0.03699 -0.01118 0.01347 0.02735 0.06551 0.07577 0.08785 0.09317 0.10160 0.10603 0.12134 0.12596 0.13286 0.13770 0.14256 0.14660 0.14971 0.15260 0.15915 0.16913 0.17803 0.18189 0.18946 0.20160 0.21127 0.21663 0.22451 0.23790 0.24453 0.27171 0.27346 0.28805 0.29746 0.30859 0.31972 0.32695 0.33819 0.34204 0.34652 0.35184 0.36325 0.36703 0.37511 0.37956 0.38578 0.38715 0.39610 0.40567 0.40793 0.41206 0.42467 0.44144 0.44742 0.45711 0.46977 0.49401 0.51361 0.52184 0.54558 0.55392 0.59365 0.61111 0.62293 0.63319 0.63449 0.64329 0.67202 0.69006 0.69453 0.73989 0.76567 0.78075 0.78733 0.81861 0.83246 0.86930 0.87693 0.89534 0.90663 0.92485 0.92966 0.95025 0.96663 0.96997 0.98991 1.00712 1.01535 1.04934 1.08052 1.08366 1.09152 1.10209 1.12897 1.14428 1.16506 1.16928 1.19055 1.23899 1.25705 1.28907 1.29803 1.36783 1.39454 1.47932 1.65527 1.71404 1.82251 5.87963 5.91034 5.91439 8.80568 22.25987 22.42801 22.49881 22.56114 22.58132 22.58490 22.61169 22.61402 22.66503 22.68157 22.76738 41.46955 41.50169 41.56337 217.70673 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 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74383 1.22403 0.97450 1.01053 1.08649 0.92876 1.78677 1.79888 1.80195 0.22863 0.22768 0.22791 0.71915 0.87336 0.90738 0.66488 0.89266 0.97049 1.13228 0.85944 0.93472 0.91632 1.01883 1.19697 1.22350 0.22839 0.40042 0.40888 1.13235 0.85949 0.94632 0.90718 1.08876 1.03710 1.31230 0.31224 0.32983 0.51458 1.13235 0.85951 0.94399 0.91197 1.12167 1.16725 1.14830 0.37215 0.41748 0.38352 1.17439 0.81398 0.73316 0.44081 0.85161 0.86450 0.85757 -0.01828 -0.04627 0.00021 1.17443 0.81405 0.74217 0.67088 0.78147 0.94992 0.84893 0.08447 0.25177 0.13122 1.17442 0.81419 0.73890 0.64781 0.96574 0.72141 0.89157 0.23484 0.05751 0.14342 1.17443 0.81414 0.73879 0.65733 0.96365 0.79020 0.82503 0.26654 0.08981 0.10674 1.17424 0.81429 0.72085 0.72319 0.87757 0.93228 0.90026 0.16433 0.28022 0.19052 1.17447 0.81406 0.77679 0.29055 0.79118 0.90432 0.83176 -0.05207 -0.07137 0.14632 1.17432 0.81412 0.74953 0.53110 0.92800 0.89720 0.81261 0.11901 0.05745 0.26028 1.17435 0.81412 0.75010 0.54677 0.88728 0.93314 0.80629 0.05484 0.18861 0.22553 1.17439 0.81407 0.75241 0.54060 0.88566 0.94068 0.78687 -0.02036 0.16568 0.18878 1.17439 0.81412 0.75478 0.51421 0.92117 0.89701 0.79565 0.12072 -0.02870 0.22166 1.17448 0.81403 0.74738 0.64818 0.78271 0.90260 0.85438 -0.00828 -0.01209 0.21543 0.51372 0.22458 0.51294 0.24765 0.51692 0.26468 0.51437 0.28189 0.51470 0.26953 0.51656 0.23776 0.50978 0.27534 0.50711 0.22894 0.51026 0.27545 0.48060 0.15348 0.48773 0.16190 0.50716 0.18750 0.51138 0.23541 0.51151 0.23262 0.51158 0.23245 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.067873 -0.319750 -0.440153 -0.458183 0.328316 -0.449313 -0.389809 -0.426666 -0.777756 0.393970 -0.343616 -0.381021 -0.228783 -0.185024 -0.118815 0.261701 0.239419 0.218403 0.203742 0.215769 0.245672 0.214877 0.263947 0.214286 0.365914 0.350367 0.305335 0.253211 0.255869 0.255963 0.00000 -1.29980518e+00 -2.99650713e-01 3.63361210e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3038 -0.7616 0.9236 3.5140 -100.4639 -101.7690 -95.2686 16.2865 -2.6215 -2.5716 -1.2968 -2.6018 3.8986 16.2865 -2.6215 -2.5716 -128.5336 5.3299 25.6960 8.8372 -14.7228 14.5881 -32.1488 5.7693 15.6377 -9.7059 -5120.9427 -1191.2047 -417.8611 704.8058 291.4402 530.5671 -2.8805 299.4406 6.3648 -1087.1869 -894.2491 -257.9251 -31.0954 63.3063 160.4744 0 -1112.9531786 4.957E-9 2.625E-5 -0.9641226,-1.9343806,2.8985032,12.1086303,-1.9490402,-1.911942 C01 [X(C11H15Cl1O3)] -1.2998052 -0.2996507 0.3633612 @ 0.000022262 -0.000013924 -0.000004640 0.000015074 -0.000022748 -0.000024949 0.000035063 0.000058690 0.000053443 0.000027772 -0.000030792 -0.000018623 -0.000011423 0.000021432 -0.000042957 0.000030430 0.000040988 0.000015692 -0.000026577 -0.000135647 -0.000007925 -0.000003497 0.000030562 0.000024084 -0.000029607 -0.000000654 -0.000007335 -0.000054533 0.000049699 0.000000372 0.000034093 -0.000013123 0.000006650 -0.000033699 -0.000005901 -0.000007514 -0.000003735 -0.000023653 0.000009891 0.000038398 -0.000031296 -0.000011895 -0.000035579 0.000046034 -0.000001623 -0.000002726 0.000010636 -0.000013790 -0.000030461 0.000012839 -0.000011002 -0.000002853 -0.000025134 -0.000012402 0.000001374 -0.000012803 0.000006244 0.000009369 -0.000021968 -0.000000757 0.000003241 -0.000007527 0.000025508 0.000002305 0.000000524 0.000013658 0.000009554 0.000007109 0.000004469 0.000000103 0.000025543 0.000014584 0.000003352 0.000012540 -0.000005604 -0.000002063 0.000031919 0.000036992 0.000002969 -0.000001270 -0.000013521 0.000004197 -0.000006368 -0.000020251 0.000003812 0.000010677 0.000006861 -0.000006616 -0.000006387 -0.000013662 215.56889999999993 AuxInfo=1/0/N:9,13,14,11,12,7,8,6,15,10,5,1,3,4,2/E:(2,3)(4,5)(6,7)(13,14)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:30ClOOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s4s5;s5;s2;s10;s10;s11;s12;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000199207 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.56889999999993 0 1 AuxInfo=1/0/N:9,13,14,11,12,7,8,6,15,10,5,1,3,4,2/E:(2,3)(4,5)(6,7)(13,14)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:30ClOOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s4s5;s5;s2;s10;s10;s11;s12;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5644.inp" -scrdir="/scratch/" chk=000199207-Freq.chk nprocshared=4 mem=3GB #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 000199207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000327 0.000081 0.022261 0.006507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.949107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1100.1839815326 188 432 188 61 61 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 0 215.56889999999993 AuxInfo=1/0/N:9,13,14,11,12,7,8,6,15,10,5,1,3,4,2/E:(2,3)(4,5)(6,7)(13,14)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:30ClOOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s4s5;s5;s2;s10;s10;s11;s12;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.035393 0.000000 8.775290 2.915481 0.000000 7.077590 3.856218 5.010107 0.000000 7.806100 2.516539 2.523493 2.520516 0.000000 6.983697 1.482719 2.830734 3.014207 1.548095 0.000000 8.302601 2.827108 1.466142 3.853376 1.562139 2.543166 0.000000 7.250979 3.195716 3.817916 1.473260 1.550173 2.556177 2.513103 0.000000 9.131449 3.809846 3.184790 3.031031 1.550073 2.492283 2.551394 2.555353 0.000000 4.630604 1.409138 4.250200 3.984053 3.496229 2.512948 3.949226 3.620048 4.852940 0.000000 4.119275 2.504178 5.231500 3.314774 3.794246 2.989087 4.622747 3.436276 5.027711 1.417574 0.000000 4.109749 2.381870 4.917231 5.349158 4.726134 3.754672 4.849531 4.884545 6.122762 1.417223 2.460102 0.000000 2.798403 3.768517 6.540860 4.349165 5.169106 4.396615 5.924015 4.618178 6.403773 2.443742 1.414497 2.826928 0.000000 2.798809 3.690625 6.290353 6.043071 5.885091 4.949496 6.099621 5.774590 7.292591 2.449870 2.843178 1.409122 2.456979 0.000000 1.826680 4.209270 6.973517 5.610103 6.049586 5.186836 6.539731 5.646521 7.393271 2.803924 2.438616 2.428256 1.406078 1.409854 0.000000 7.761111 2.055040 2.646727 3.942670 2.177137 1.103003 2.883097 3.496606 2.598798 3.256299 3.910423 4.302502 5.278992 5.576425 5.961275 0.000000 6.641964 2.141531 3.923779 2.591295 2.196233 1.103659 3.501195 2.716940 2.854783 2.627745 2.605131 3.978353 3.948198 4.964087 4.931361 1.798018 0.000000 9.268704 3.923704 2.052188 4.270414 2.199058 3.472549 1.103792 2.929965 2.646153 5.016576 5.584661 5.922878 6.869123 7.142780 7.537997 3.722563 4.347936 0.000000 7.654794 2.771240 2.123961 4.004720 2.200798 2.978105 1.109710 2.580808 3.487906 3.610288 4.310543 4.337626 5.470667 5.488891 5.957885 3.541115 3.867916 1.798642 0.000000 8.089120 4.144932 4.154020 2.135493 2.191481 3.516909 2.717479 1.110809 2.827991 4.624472 4.461959 5.805004 5.553215 6.676328 6.552393 4.339955 3.767377 2.712997 2.772569 0.000000 6.350820 2.895005 4.013317 2.048178 2.195439 2.793417 2.769421 1.102748 3.515894 2.995400 2.818922 4.122111 3.870496 4.899260 4.778921 3.840691 2.985559 3.374421 2.393347 1.793946 0.000000 9.784127 4.681519 3.751443 3.243719 2.202387 3.468684 2.895342 2.725800 1.106741 5.656980 5.735056 6.924297 7.058738 8.051292 8.091271 3.677813 3.797254 2.579902 3.761806 2.549944 3.771304 0.000000 9.746923 4.040931 2.811074 4.088068 2.187270 2.816264 2.695582 3.501868 1.104409 5.269429 5.676292 6.421868 7.085158 7.693127 7.959849 2.486223 3.374977 2.733566 3.774644 3.759732 4.350486 1.786863 0.000000 9.074782 4.130945 4.087112 2.857312 2.219429 2.667745 3.524828 2.939394 1.107244 5.012014 4.970152 6.357059 6.296336 7.438237 7.393035 2.752654 2.603031 3.734229 4.375131 3.372445 3.911083 1.794086 1.785707 0.000000 8.049330 2.259613 0.992798 5.122752 2.796608 2.603607 1.998084 4.014965 3.715177 3.564756 4.709526 4.071693 5.957243 5.466312 6.254701 2.434190 3.691398 2.860831 2.298528 4.550342 4.001536 4.435549 3.428818 4.464074 0.000000 8.007781 4.548029 5.314971 0.989531 2.805044 3.464811 4.186091 2.029330 2.778583 4.843838 4.224249 6.236248 5.267772 6.983101 6.554781 4.215477 3.032943 4.413359 4.535114 2.358572 2.876295 2.807007 3.864997 2.429834 5.566504 0.000000 4.963596 2.809683 5.215758 2.332879 3.320624 2.724660 4.438321 2.795460 4.361170 2.202987 1.095137 3.463736 2.165413 3.937751 3.422456 3.711789 2.091548 5.288506 4.300357 3.830229 2.453572 5.003567 5.138642 4.172665 4.873518 3.201060 0.000000 4.980080 2.561744 4.593807 6.041196 4.975265 4.025072 4.813845 5.383650 6.337957 2.170810 3.443369 1.094003 3.920763 2.181416 3.428187 4.357593 4.477002 5.874166 4.324119 6.240203 4.686653 7.158809 6.464936 6.688431 3.662493 6.876761 4.361623 0.000000 2.929266 4.671012 7.369320 4.414415 5.722367 5.068718 6.624828 4.965989 6.835524 3.436336 2.176346 3.920675 1.093775 3.446373 2.175841 5.986652 4.454100 7.495652 6.206758 5.834286 4.301011 7.409683 7.617735 6.611596 6.864896 5.270304 2.485028 5.014530 0.000000 2.929883 4.559624 6.974359 7.117240 6.838774 5.901572 6.903757 6.779539 8.262805 3.443996 3.936856 2.178277 3.446307 1.093696 2.180077 6.444617 5.986808 7.938549 6.239174 7.641755 5.874005 9.025881 8.598215 8.453219 6.100577 8.060802 5.031341 2.523014 4.347221 0.000000 C11H15ClO3 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 0 215.56889999999993 AuxInfo=1/0/N:9,13,14,11,12,7,8,6,15,10,5,1,3,4,2/E:(2,3)(4,5)(6,7)(13,14)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:30ClOOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s4s5;s5;s2;s10;s10;s11;s12;s1s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1331888 0.2341845 0.2055373 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= 7750 NPrTT= 38585 LenC2= 6971 LenP2D= 23098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.46D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1112.69146812019 -1112.75259792633 -0.061129806135 -1112.94042383722 -0.187825910892 -1112.94405868460 -0.003634847381 -1112.95300830053 -0.008949615922 -1112.95321391548 -0.000205614951 -1112.95324918229 -0.000035266809 -1112.95325359493 -0.000004412643 -1112.95318541928 0.000068175649 -1112.95318565055 -0.000000231274 -1112.95318560534 0.000000045211 -1112.95318594485 -0.000000339503 -1112.95318595234 -0.000000007491 -1112.95318595273 -0.000000000390 -1112.95318595279 -0.000000000066 -1112.95318595280 -0.000000000007 -1112.95318595 16 1.108473634954e+03 -4.818008746322e+03 1.496397943883e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208699. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.33D-15 1.08D-09 XBig12= 2.97D+02 1.13D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.33D-15 1.08D-09 XBig12= 7.29D+01 1.91D+00. 90 vectors produced by pass 2 Test12= 8.33D-15 1.08D-09 XBig12= 5.97D-01 1.49D-01. 90 vectors produced by pass 3 Test12= 8.33D-15 1.08D-09 XBig12= 5.28D-04 4.59D-03. 58 vectors produced by pass 4 Test12= 8.33D-15 1.08D-09 XBig12= 9.03D-08 2.80D-05. 5 vectors produced by pass 5 Test12= 8.33D-15 1.08D-09 XBig12= 6.55D-12 2.78D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.08D-09 XBig12= 1.63D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 425 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.690 1.881 131.045 10.141 -3.278 84.754 320.110 15.091 253.333 24.318 -9.155 134.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1563.200S Thu Nov 2 18:56:09 2017 -100.69818 -18.80239 -18.77920 -18.75861 -9.97662 -9.96249 -9.96009 -9.95793 -9.94928 -9.93120 -9.92334 -9.92231 -9.91755 -9.91530 -9.90354 -9.17719 -7.00294 -6.98917 -6.98897 -0.97447 -0.94392 -0.92653 -0.80692 -0.76383 -0.75054 -0.69373 -0.67657 -0.64070 -0.62836 -0.61318 -0.56934 -0.54192 -0.51373 -0.49726 -0.46807 -0.45108 -0.44715 -0.43589 -0.42375 -0.42009 -0.40743 -0.39820 -0.38530 -0.37043 -0.36957 -0.36093 -0.34352 -0.33799 -0.33502 -0.33059 -0.32732 -0.30828 -0.29839 -0.29087 -0.27431 -0.26489 -0.26033 -0.24107 -0.24011 -0.21903 -0.19765 -0.05188 -0.03698 -0.01118 0.01346 0.02735 0.06550 0.07576 0.08786 0.09317 0.10161 0.10604 0.12134 0.12596 0.13285 0.13770 0.14256 0.14660 0.14972 0.15260 0.15914 0.16912 0.17804 0.18189 0.18945 0.20161 0.21128 0.21663 0.22450 0.23792 0.24455 0.27170 0.27349 0.28805 0.29747 0.30859 0.31971 0.32696 0.33824 0.34204 0.34656 0.35180 0.36324 0.36704 0.37511 0.37957 0.38580 0.38717 0.39609 0.40568 0.40790 0.41203 0.42468 0.44143 0.44744 0.45710 0.46976 0.49406 0.51361 0.52187 0.54562 0.55395 0.59363 0.61115 0.62290 0.63319 0.63448 0.64328 0.67202 0.69005 0.69456 0.73985 0.76566 0.78074 0.78730 0.81861 0.83247 0.86929 0.87693 0.89534 0.90664 0.92485 0.92968 0.95027 0.96666 0.96995 0.98992 1.00711 1.01535 1.04934 1.08054 1.08369 1.09152 1.10215 1.12897 1.14431 1.16511 1.16928 1.19054 1.23900 1.25704 1.28914 1.29804 1.36785 1.39456 1.47931 1.65527 1.71404 1.82252 5.87963 5.91035 5.91439 8.80569 22.25987 22.42801 22.49882 22.56114 22.58132 22.58490 22.61170 22.61403 22.66503 22.68157 22.76739 41.46955 41.50169 41.56336 217.70673 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.067875 -0.319773 -0.440165 -0.458145 0.328519 -0.449327 -0.389672 -0.426984 -0.777828 0.394149 -0.343571 -0.381102 -0.228857 -0.185066 -0.118834 0.261679 0.239423 0.218422 0.203674 0.215815 0.245727 0.214887 0.263956 0.214282 0.365899 0.350365 0.305374 0.253169 0.255887 0.255970 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 Cl O O O C C C C C C C C C C C -0.067875 -0.319773 -0.074265 -0.107780 0.328519 0.051775 0.032424 0.034559 -0.084703 0.394149 -0.038198 -0.127932 0.027031 0.070903 -0.118834 0.00000 -1.24160850e+00 6.00929757e-01 -9.54736680e-02 1.99689709e+02 1.88108119e+00 1.31044774e+02 1.01411798e+01 -3.27805748e+00 8.47541090e+01 -10.4798 -0.0016 -0.0009 0.0010 4.5803 13.3928 26.4490 51.6335 67.7049 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 26.1248 51.6079 67.6515 83.8269 109.3296 132.9982 172.3848 189.9399 223.9430 246.6247 262.6241 281.0463 304.4252 313.8588 321.2232 355.0356 371.8209 393.8311 418.9796 450.8313 497.6989 525.8733 545.0896 586.2298 612.9836 625.1143 696.2278 765.2206 771.2172 815.5329 830.9426 873.2042 892.2763 908.5672 941.2538 946.2147 957.3446 960.3584 975.9166 990.4199 995.5462 1022.5704 1072.7163 1088.7728 1111.7897 1163.0223 1175.3152 1184.0069 1205.1967 1223.5365 1268.5564 1281.1333 1295.6388 1325.5803 1356.1027 1364.7080 1367.8486 1370.6748 1377.6460 1394.9616 1404.6286 1459.3607 1473.4685 1474.5413 1476.6834 1481.6194 1491.0407 1585.1715 1600.4602 2962.1180 2968.4602 2975.0121 3026.7200 3057.6124 3065.3368 3076.1839 3080.3001 3093.8579 3138.0721 3157.0872 3169.4433 3177.8720 3535.1227 3577.3317 5.6324 5.2431 4.3511 3.8938 6.5788 5.8779 5.3213 3.3288 5.2147 1.5610 1.7149 3.6373 2.7274 1.3984 3.0493 2.7273 3.4516 5.8435 3.1028 2.9694 2.9329 2.0623 1.3726 2.9489 6.5506 6.7600 3.8672 3.9631 5.1726 1.3342 1.3989 2.6183 2.0299 1.3956 1.3194 2.1882 2.6851 1.5773 2.9356 4.0225 2.4982 2.1770 2.5184 1.3839 1.3323 1.5984 1.4149 1.2524 2.5111 3.7748 1.6855 1.3821 1.2722 1.2897 1.2517 1.2969 5.6952 1.2301 1.1942 1.2210 3.4815 1.0784 1.0754 1.5945 1.3259 1.0730 1.0587 7.1131 6.5205 1.0668 1.0374 1.0640 1.0572 1.0995 1.0988 1.0965 1.0991 1.1074 1.0915 1.0884 1.0953 1.0976 1.0658 1.0662 0.0023 0.0082 0.0117 0.0161 0.0463 0.0613 0.0932 0.0708 0.1541 0.0559 0.0697 0.1693 0.1489 0.0812 0.1854 0.2025 0.2811 0.5340 0.3209 0.3556 0.4280 0.3360 0.2403 0.5971 1.4502 1.5564 1.1045 1.3673 1.8127 0.5228 0.5691 1.1763 0.9522 0.6788 0.6887 1.1543 1.4499 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