Gaussian 09 GINC-KIMIK2028 CBGUSER 000252302 EM64L-G09RevD.01 7-Feb-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 258.5309999999999 0 1 AuxInfo=1/0/N:7,8,12,13,10,11,5,6,9,14,1,2,3,4/E:(1,2)(11,12,13)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClClClSCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s6;s6;s9;s10;s11s12;s1s2s3s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15338.inp" -scrdir="/scratch/" chk=000252302.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 000252302 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 35 35 35 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 14 14 14 9 14 6 7 8 15 9 10 16 17 18 19 20 21 11 12 22 13 23 13 24 25 1.7583 1.7595 1.7533 1.7507 1.827 1.5177 1.5341 1.5339 1.1228 1.4021 1.4092 1.0947 1.096 1.0974 1.0963 1.0961 1.0952 1.4029 1.3936 1.0899 1.3935 1.093 1.4019 1.0905 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 6 7 7 8 5 5 9 5 5 5 16 16 17 5 5 5 19 19 20 4 4 6 6 6 12 9 9 13 10 10 13 11 11 12 1 1 1 2 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 7 8 15 8 15 15 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 6 11 11 12 22 22 13 23 23 13 24 24 12 25 25 2 3 4 3 4 4 103.2219 110.436 109.7339 110.274 111.5841 107.0177 107.7248 122.8634 119.468 117.6675 112.4552 110.8402 111.0165 107.2883 107.59 107.422 111.2684 110.8847 112.1927 107.4355 107.5053 107.3261 121.7811 116.4579 121.6807 121.022 119.2859 119.6915 119.6956 120.3552 119.9492 120.4182 119.8837 119.6981 119.5087 120.3163 120.175 107.6129 108.6679 112.6798 108.3847 112.7991 106.5594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 7 7 8 8 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 5 5 10 10 5 5 9 9 4 4 6 6 6 6 22 22 9 9 23 23 10 10 24 24 4 4 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 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 14 14 14 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 11 1 2 3 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 4 11 4 11 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 98.4393 -84.7678 53.9687 -68.1312 173.0582 -124.3496 56.0409 112.2332 -67.3763 -6.2768 174.1137 -65.5905 174.3168 55.0126 56.7474 -63.3453 177.3505 174.3592 54.2665 -65.0377 -57.6072 -177.1229 62.8832 179.6525 60.1368 -59.8571 62.4675 -57.0482 -177.0421 -4.0265 179.3475 175.5896 -1.0363 -179.5553 0.1657 0.815 -179.464 -176.1864 3.9081 0.61 -179.2955 -0.1742 179.7363 -179.894 0.0165 0.0663 -179.8821 179.9722 0.0239 -0.2787 179.6697 179.8106 -0.2409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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 25 25 25 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= 7503 NPrTT= 35303 LenC2= 6681 LenP2D= 20664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.16D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00321 0.00341 0.00526 0.01530 0.01883 0.01990 0.02073 0.02108 0.02111 0.02123 0.02142 0.02240 0.03299 0.04209 0.04927 0.05354 0.05468 0.05560 0.05584 0.05670 0.09202 0.14368 0.15779 0.15836 0.15963 0.15998 0.16001 0.16001 0.16009 0.16015 0.16052 0.16069 0.16359 0.16644 0.18142 0.20441 0.22002 0.22580 0.23208 0.24893 0.25195 0.26436 0.27226 0.28242 0.28854 0.29087 0.29639 0.29805 0.30297 0.31445 0.31972 0.33866 0.34096 0.34126 0.34156 0.34237 0.34509 0.34624 0.34774 0.34926 0.35260 0.35917 0.41416 0.42551 0.45527 0.45794 0.46941 0.47928 RFO step: Lambda=-3.14181943D-08. 1 2 0.00063375 0.00000017 0.00000011 0.00000004 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 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 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 3.54834 3.54227 3.52348 3.50555 3.53430 2.89421 2.92713 2.93806 2.08883 2.69318 2.68654 2.08956 2.08875 2.08701 2.08823 2.08908 2.09029 2.67657 2.66460 2.07006 2.66420 2.06707 2.67168 2.07077 2.06893 1.79099 1.96918 1.91922 1.88146 1.93741 1.87709 1.87575 2.15260 2.09498 2.03454 1.95500 1.91605 1.94116 1.87283 1.88830 1.88798 1.94300 1.92450 1.93679 1.88806 1.88320 1.88643 2.11079 2.04131 2.12860 2.12975 2.07357 2.07987 2.09442 2.08548 2.10328 2.09839 2.09015 2.09463 2.08056 2.09545 2.10716 1.86666 1.89041 1.97912 1.89951 1.98175 1.84374 1.73621 -1.47969 1.12814 -1.00724 -3.08745 -2.36684 0.82638 1.74310 -1.34687 -0.29684 2.89638 -1.16105 3.04339 0.95452 1.00220 -1.07654 3.11777 3.04959 0.97084 -1.11803 -1.01612 -3.11184 1.08170 3.07559 0.97987 -1.10978 1.02739 -1.06833 3.12521 -0.02149 -3.08501 3.07013 0.00661 3.09970 -0.04494 0.00633 -3.13831 -3.08220 0.05879 -0.01572 3.12526 -0.01021 3.13738 3.13445 -0.00115 0.01164 -3.13520 -3.12934 0.00701 0.00097 -3.13534 3.13655 0.00024 -0.00009 0.00000 0.00005 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00002 0.00008 0.00004 0.00009 -0.00003 0.00001 0.00000 0.00005 -0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00005 0.00001 -0.00008 0.00002 0.00001 0.00003 0.00005 -0.00008 -0.00003 -0.00004 -0.00001 0.00003 0.00000 0.00006 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00001 -0.00007 0.00000 0.00007 0.00003 0.00000 -0.00004 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00010 -0.00002 0.00006 -0.00002 -0.00009 -0.00004 0.00068 0.00066 0.00020 0.00009 0.00019 -0.00016 -0.00018 -0.00009 -0.00011 -0.00013 -0.00015 0.00038 0.00039 0.00034 0.00038 0.00039 0.00034 0.00035 0.00037 0.00032 -0.00012 -0.00010 -0.00009 -0.00008 -0.00007 -0.00006 -0.00007 -0.00005 -0.00005 -0.00013 -0.00010 -0.00011 -0.00008 0.00012 0.00014 0.00010 0.00012 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00005 0.00010 0.00006 0.00012 0.00007 -0.00008 -0.00004 -0.00007 -0.00003 -0.00028 -0.00002 0.00013 0.00007 0.00008 0.00000 0.00003 0.00001 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00005 0.00003 -0.00005 0.00001 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00005 -0.00002 -0.00006 -0.00005 -0.00016 -0.00016 -0.00003 -0.00006 0.00002 -0.00040 -0.00044 -0.00047 -0.00051 -0.00041 -0.00045 -0.00029 -0.00027 -0.00027 -0.00021 -0.00019 -0.00019 -0.00026 -0.00024 -0.00024 0.00006 0.00004 0.00004 -0.00004 -0.00006 -0.00005 -0.00001 -0.00003 -0.00003 -0.00010 -0.00010 -0.00006 -0.00006 0.00004 0.00005 0.00000 0.00001 0.00010 -0.00002 0.00010 -0.00002 0.00002 0.00003 0.00001 0.00003 -0.00007 -0.00003 0.00004 0.00009 0.00002 -0.00003 0.00000 -0.00004 -0.00052 -0.00004 0.00021 0.00011 0.00017 -0.00003 0.00004 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00008 0.00004 0.00008 -0.00003 -0.00006 0.00001 -0.00004 0.00005 0.00004 -0.00009 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00005 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00008 0.00000 0.00008 0.00003 0.00002 -0.00005 -0.00003 -0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00013 0.00002 0.00011 -0.00004 -0.00015 -0.00008 0.00052 0.00050 0.00018 0.00003 0.00021 -0.00056 -0.00062 -0.00056 -0.00062 -0.00054 -0.00060 0.00009 0.00011 0.00007 0.00017 0.00019 0.00015 0.00010 0.00012 0.00008 -0.00006 -0.00006 -0.00005 -0.00012 -0.00012 -0.00011 -0.00008 -0.00008 -0.00007 -0.00023 -0.00020 -0.00017 -0.00014 0.00016 0.00018 0.00010 0.00013 0.00011 -0.00002 0.00008 -0.00005 0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00003 0.00016 0.00016 -0.00007 -0.00006 -0.00007 -0.00007 3.54782 3.54223 3.52369 3.50566 3.53447 2.89418 2.92718 2.93807 2.08883 2.69321 2.68656 2.08955 2.08873 2.08699 2.08822 2.08907 2.09028 2.67654 2.66457 2.07006 2.66418 2.06707 2.67167 2.07076 2.06892 1.79091 1.96922 1.91930 1.88143 1.93735 1.87711 1.87571 2.15264 2.09502 2.03445 1.95496 1.91603 1.94117 1.87284 1.88830 1.88802 1.94302 1.92446 1.93678 1.88807 1.88320 1.88644 2.11071 2.04131 2.12868 2.12977 2.07359 2.07982 2.09440 2.08548 2.10331 2.09841 2.09012 2.09464 2.08055 2.09545 2.10717 1.86679 1.89043 1.97924 1.89948 1.98159 1.84366 1.73673 -1.47919 1.12831 -1.00722 -3.08724 -2.36740 0.82576 1.74254 -1.34749 -0.29738 2.89578 -1.16096 3.04350 0.95458 1.00237 -1.07635 3.11792 3.04968 0.97096 -1.11795 -1.01618 -3.11191 1.08164 3.07547 0.97975 -1.10989 1.02731 -1.06842 3.12513 -0.02172 -3.08521 3.06996 0.00647 3.09986 -0.04476 0.00644 -3.13818 -3.08209 0.05877 -0.01565 3.12521 -0.01021 3.13738 3.13442 -0.00118 0.01167 -3.13517 -3.12918 0.00716 0.00090 -3.13540 3.13648 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000011 0.002584 0.000634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.049723e-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 1 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 14 14 14 9 14 6 7 8 15 9 10 16 17 18 19 20 21 11 12 22 13 23 13 24 25 1.8777 1.8745 1.8645 1.8551 1.8703 1.5315 1.549 1.5548 1.1054 1.4252 1.4217 1.1057 1.1053 1.1044 1.105 1.1055 1.1061 1.4164 1.41 1.0954 1.4098 1.0938 1.4138 1.0958 1.0948 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 6 7 7 8 5 5 9 5 5 5 16 16 17 5 5 5 19 19 20 4 4 6 6 6 12 9 9 13 10 10 13 11 11 12 1 1 1 2 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 7 8 15 8 15 15 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 6 11 11 12 22 22 13 23 23 13 24 24 12 25 25 2 3 4 3 4 4 102.6159 112.8256 109.9632 107.7999 111.0056 107.5494 107.4723 123.3346 120.0333 116.5703 112.0132 109.7818 111.2201 107.3054 108.1919 108.1732 111.3256 110.2655 110.9701 108.178 107.8992 108.0843 120.9393 116.9584 121.9597 122.0255 118.8066 119.1676 120.0016 119.4893 120.5091 120.2287 119.7568 120.0136 119.2075 120.0602 120.7316 106.9517 108.3123 113.3955 108.834 113.5457 105.6386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 9 7 7 8 8 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 5 5 10 10 5 5 9 9 4 4 6 6 6 6 22 22 9 9 23 23 10 10 24 4 4 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 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 9 9 14 14 14 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 11 1 2 3 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 4 11 4 11 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 99.4774 -84.7799 64.6375 -57.7108 -176.8981 -135.6101 47.3479 99.8722 -77.1699 -17.0078 165.9501 -66.5234 174.3732 54.6897 57.422 -61.6814 178.6352 174.7284 55.625 -64.0584 -58.2196 -178.2955 61.9766 176.2184 56.1425 -63.5854 58.8649 -61.2109 179.0611 -1.2312 -176.7582 175.9056 0.3787 177.5999 -2.5748 0.3629 -179.8118 -176.5968 3.3683 -0.9008 179.0643 -0.5848 179.7585 179.5905 -0.0661 0.6668 -179.6337 -179.298 0.4015 0.0555 -179.6419 179.7113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.5309999999999 AuxInfo=1/0/N:7,8,12,13,10,11,5,6,9,14,1,2,3,4/E:(1,2)(11,12,13)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClClClSCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s6;s6;s9;s10;s11s12;s1s2s3s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.838998 0.000000 2.852929 2.848848 0.000000 2.984411 2.987483 2.870134 0.000000 5.076360 3.556716 5.316159 3.156490 0.000000 4.332885 3.717995 5.265601 2.759838 1.517745 0.000000 5.564596 3.609796 5.988645 4.322029 1.534090 2.506577 0.000000 6.425609 4.999137 6.429200 4.078875 1.533924 2.495728 2.537256 0.000000 3.274895 3.455402 4.341939 1.750717 2.564976 1.402138 3.644744 3.546716 0.000000 5.161343 4.823612 6.539355 4.043288 2.528596 1.409219 3.024137 3.110328 2.405594 0.000000 3.247462 4.387812 4.976443 2.687313 3.856250 2.449532 4.795733 4.725286 1.402887 2.793883 0.000000 5.148040 5.527868 6.978595 4.526109 3.819519 2.439721 4.330111 4.392583 2.778960 1.393593 2.414854 0.000000 4.296244 5.347180 6.303565 3.995392 4.347040 2.829661 5.074352 5.070352 2.417991 2.426067 1.393461 1.401913 0.000000 1.758316 1.759532 1.753286 1.826959 3.982831 3.695540 4.615470 5.267481 2.804627 4.883289 3.483898 5.303207 4.722184 0.000000 4.695477 2.936912 4.410706 2.581820 1.122786 2.178342 2.149952 2.159224 2.673343 3.456247 4.072721 4.615381 4.867673 3.311212 0.000000 6.263291 4.558452 6.980352 5.124611 2.198832 2.831654 1.094746 2.794353 4.141492 2.815605 5.110570 4.094882 5.092666 5.509482 3.088766 0.000000 6.262980 3.940488 6.269922 4.899217 2.179684 3.463099 1.096013 2.822133 4.524403 4.069645 5.766189 5.404776 6.135362 5.119584 2.447781 1.764330 0.000000 4.886821 2.900771 5.547236 4.241291 2.182942 2.727835 1.097395 3.494685 3.597840 3.263809 4.636427 4.372315 4.959722 4.116171 2.522788 1.768859 1.767979 0.000000 6.451605 5.363573 6.318431 3.805015 2.185139 2.737582 3.496164 1.096314 3.447123 3.440626 4.540952 4.522942 4.993273 5.282626 2.519104 3.811549 3.820871 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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 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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 0.74386 1.22398 0.97469 1.01085 1.09240 0.88673 1.80145 1.78688 1.79981 0.22706 0.22835 0.22724 0.91104 0.72426 0.88988 0.88763 0.53659 0.84514 0.74386 1.22398 0.97461 1.01106 1.09125 0.88776 1.80089 1.79559 1.79167 0.22687 0.22759 0.22801 0.90580 0.83607 0.78514 0.86589 0.74420 0.65790 0.74386 1.22398 0.97477 1.01061 1.09427 0.89193 1.78848 1.79963 1.79996 0.22827 0.22724 0.22715 0.74469 0.88773 0.89256 0.59154 0.83858 0.83792 0.74106 1.22731 0.97825 1.00664 1.07939 0.83598 1.79311 1.80835 1.79536 0.21149 0.20871 0.21180 0.63586 0.83572 0.65706 0.32650 0.71351 0.49397 1.17428 0.81409 0.72105 0.60474 0.91123 0.85583 0.86951 0.14489 0.09500 0.04047 1.17443 0.81377 0.76179 0.38304 0.88601 0.92629 0.76598 -0.30605 -0.12523 0.08126 1.17423 0.81429 0.72698 0.68743 0.92463 0.92100 0.87377 0.22737 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129.9038 26.0441 153.3226 -20.0233 -29.1777 -15.6335 -809.2805 -678.4547 -390.9025 -29.1433 6.3838 55.8765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.5309999999999 AuxInfo=1/0/N:7,8,12,13,10,11,5,6,9,14,1,2,3,4/E:(1,2)(11,12,13)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClClClSCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s6;s6;s9;s10;s11s12;s1s2s3s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015284 0.000000 3.033535 3.040861 0.000000 3.132505 3.132508 2.975654 0.000000 5.467616 3.712118 5.393739 3.235719 0.000000 4.698915 3.732878 5.415082 2.861964 1.531550 0.000000 6.232649 3.957007 6.236653 4.537725 1.548972 2.566232 0.000000 6.677308 5.143101 6.329065 3.978130 1.554753 2.527617 2.557948 0.000000 3.563841 3.471695 4.550806 1.855058 2.603015 1.425171 3.792928 3.499569 0.000000 5.545922 4.779816 6.717355 4.156118 2.558569 1.421654 3.043059 3.247475 2.421723 0.000000 3.515532 4.364040 5.273804 2.798153 3.905269 2.484795 4.962866 4.691673 1.416380 2.811671 0.000000 5.516784 5.456288 7.229840 4.659789 3.869662 2.476972 4.403402 4.504927 2.807996 1.410045 2.435509 0.000000 4.608611 5.285226 6.607405 4.126789 4.406107 2.875793 5.213647 5.111118 2.447593 2.448329 1.409832 1.413793 0.000000 1.877703 1.874488 1.864545 1.870271 4.123586 3.812826 4.967127 5.277791 2.907698 5.003870 3.598395 5.435466 4.851399 0.000000 4.959253 3.049665 4.420132 2.640643 1.105362 2.145344 2.157238 2.161264 2.676777 3.434698 4.087117 4.615585 4.883056 3.375920 0.000000 6.992162 4.911491 7.257659 5.329285 2.214941 2.903740 1.105749 2.812363 4.287279 2.862844 5.282599 4.193984 5.249235 5.881895 3.096494 0.000000 6.895590 4.350807 6.445784 5.064821 2.186305 3.511828 1.105318 2.812192 4.646382 4.105002 5.912161 5.485487 6.266505 5.443600 2.458830 1.780880 0.000000 5.711881 3.302629 5.954600 4.584563 2.203947 2.799751 1.104399 3.526249 3.826676 3.236499 4.891160 4.429307 5.142327 4.606990 2.535530 1.790221 1.789660 0.000000 6.514986 5.400315 6.075740 3.569583 2.210881 2.778312 3.525716 1.105045 3.342263 3.624765 4.453864 4.672919 5.026717 5.143950 2.507225 3.849778 3.806569 4.384229 0.000000 7.360157 5.512030 6.613775 4.626694 2.197735 3.490918 2.776711 1.105495 4.439099 4.241119 5.709352 5.554223 6.186362 5.794881 2.506957 3.099629 2.576901 3.805831 1.790381 0.000000 7.340079 5.911419 7.307043 4.791043 2.207199 2.803602 2.847509 1.106133 3.946426 3.013036 4.931042 4.217879 5.050291 6.108606 3.092902 2.654933 3.228874 3.850265 1.787737 1.790200 0.000000 6.503000 5.361288 7.504202 5.031594 2.741064 2.172989 2.764793 3.229121 3.418404 1.095431 3.907009 2.166512 3.434632 5.843400 3.777946 2.205114 3.768419 3.100641 3.856185 4.083177 2.731481 0.000000 3.075968 4.666503 5.020333 2.883385 4.775392 3.465640 5.899069 5.531155 2.174386 3.905337 1.093847 3.433073 2.179436 3.526204 4.770104 6.307665 6.793038 5.777382 5.152192 6.508598 5.864153 5.000700 0.000000 6.455879 6.397912 8.298801 5.755336 4.731409 3.461672 5.052493 5.256976 3.903747 2.173193 3.431009 1.095802 2.179328 6.485180 5.571122 4.632367 6.129480 5.074817 5.497093 6.274974 4.780427 2.487796 4.344188 0.000000 5.024631 6.132048 7.309718 4.972228 5.500814 3.970618 6.275340 6.162984 3.440500 3.444167 2.175456 2.186191 1.094829 5.593721 5.959088 6.260802 7.340284 6.155019 6.023928 7.248947 6.047708 4.341882 2.513575 2.521409 0.000000 0.6154443 0.3179858 0.2619186 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= 185 185 185 185 186 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 35303 LenC2= 6617 LenP2D= 20369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.15D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 184 185 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2164.68526092051 -2164.02855404786 0.656706872652 -2164.87681204330 -0.848257995440 -2164.94814603420 -0.071333990907 -2164.98480157027 -0.036655536067 -2164.98833752001 -0.003535949737 -2164.98886318562 -0.000525665615 -2164.98905975200 -0.000196566380 -2164.98907264692 -0.000012894916 -2164.98907336779 -0.000000720873 -2164.98920453167 -0.000131163878 -2164.98920477949 -0.000000247826 -2164.98920453574 0.000000243750 -2164.98920494165 -0.000000405906 -2164.98920494359 -0.000000001937 -2164.98920494378 -0.000000000191 -2164.98920494386 -0.000000000078 -2164.98920494382 0.000000000039 -2164.98920494 18 2.159209105491e+03 -7.954458258495e+03 2.214998492146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.86658457e-01 3.52350753e-01 -1.54727764e-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 17 17 17 16 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.014201692 0.048624878 -0.021834600 -0.020403706 -0.032712369 -0.040408918 0.042298893 -0.023370711 0.026533796 0.014794864 -0.020044659 0.040848981 0.006967197 -0.006390979 0.001403738 -0.003866164 -0.009444311 -0.002536785 0.001817847 -0.003287053 -0.004780268 -0.001401173 -0.004206359 0.005087040 -0.009588079 0.014450570 -0.009059630 -0.004353304 -0.004219179 -0.001485901 0.003309434 0.010295330 0.002863962 -0.007552861 0.007166903 -0.003631133 -0.000184561 0.010301073 -0.001539377 -0.013700603 0.003904974 0.012836876 -0.008209636 0.007798802 -0.002004046 -0.006662663 0.002739103 -0.001763650 -0.000745613 -0.006427284 0.000880479 0.003051686 0.001405504 -0.002826999 0.001327064 0.002076615 0.005438506 -0.000415640 -0.006540086 -0.000506332 -0.005615989 0.003511527 -0.002742881 -0.003075617 -0.001321091 -0.001328006 0.000168397 -0.001030077 0.001629626 -0.002886293 0.002076759 -0.001229092 0.000724827 0.004642118 0.000154612 0.048624878 0.013342885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2165.01472962672 -2165.01475203390 -0.000022407182 -2165.01475198363 0.000000050277 -2165.01475215068 -0.000000167056 -2165.01475216552 -0.000000014840 -2165.01475216957 -0.000000004050 -2165.01475216965 -0.000000000081 -2165.01475216964 0.000000000012 -2165.01475217 8 2.158004425606e+03 -7.856193462270e+03 2.166678343607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.729353 -100.724888 -100.723005 -88.124776 -10.092567 -9.953936 -9.935871 -9.926248 -9.924064 -9.921344 -9.918855 -9.915185 -9.890185 -9.888851 -9.207953 -9.203483 -9.201642 -7.725609 -7.034819 -7.030093 -7.028257 -7.019526 -7.019369 -7.015267 -7.015061 -7.013460 -7.013178 -5.749713 -5.743908 -5.734061 -0.860318 -0.802902 -0.767765 -0.762307 -0.736868 -0.731707 -0.678283 -0.664756 -0.619668 -0.574256 -0.571684 -0.537019 -0.514457 -0.468868 -0.438915 -0.434546 -0.426982 -0.424677 -0.406480 -0.398614 -0.388958 -0.372563 -0.362679 -0.348126 -0.339860 -0.332072 -0.317964 -0.308047 -0.306743 -0.303332 -0.298193 -0.293616 -0.291355 -0.281981 -0.276728 -0.267926 -0.245370 -0.234318 -0.230145 -0.111502 -0.063402 -0.057511 -0.053273 -0.047107 -0.004600 0.012929 0.078805 0.086742 0.103242 0.113949 0.116692 0.118840 0.130248 0.135997 0.150579 0.163580 0.175040 0.180352 0.184991 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121.095925 15.962294 15.955031 15.955138 15.954655 15.955549 15.955718 15.954256 15.958528 15.957035 15.956972 21.398370 21.398351 21.398290 18.392980 20.478204 20.478524 20.478475 20.498314 20.498569 20.498026 20.498255 20.497896 20.498279 17.452218 17.460946 17.473716 2.259243 1.545450 3.149246 3.162958 1.513041 1.980468 1.671135 1.924758 1.347902 1.509201 2.034570 1.863476 1.533747 1.268346 1.480068 1.690590 1.933168 1.749149 1.310413 1.208291 1.064082 1.080493 1.557325 1.089828 1.223263 1.086598 1.663222 2.028477 2.209710 1.282535 1.535407 1.706885 2.280052 2.360191 2.308651 2.612174 1.329906 1.374071 1.962818 2.897629 1.985858 2.298962 1.591260 2.489752 2.339663 2.306508 1.632725 1.200658 1.204258 1.147565 1.253647 1.143335 1.128408 1.292094 0.992318 1.212556 1.344092 0.991006 1.160864 1.188391 1.052459 1.279256 1.161203 1.318893 1.368100 1.308457 1.534882 1.402936 1.569244 1.602412 1.626797 1.669910 1.709373 1.140732 1.760878 1.842002 1.787434 1.669463 2.170545 2.206179 1.795518 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-0.37229 0.18803 0.57947 0.43329 -0.39192 -1.65917 -1.48167 1.53664 0.12896 0.00748 -1.05352 0.31979 0.24888 0.52844 0.43748 0.46297 0.64146 -0.01735 -0.00150 -0.65356 -0.32203 0.95696 0.48529 -1.08108 -0.83404 -1.38690 -1.22639 -2.37848 -0.26761 -1.26883 -0.36869 0.47873 0.27248 0.77687 -0.28051 -0.50675 0.33267 -0.08937 0.30385 0.29729 -0.19901 -0.18426 0.61196 0.68987 -0.25865 0.61563 -0.32209 -0.44850 0.05458 0.14645 -1.06770 1.05138 -0.69286 0.23408 -0.23401 -1.38101 -1.83040 0.29541 2.44560 0.83694 1.07748 1.37862 1.17878 2.47582 -0.08246 0.06305 -0.04587 0.01038 0.03575 0.00137 -0.02118 0.00710 -0.01789 -0.00224 0.09855 0.02441 -0.08578 -0.06087 -0.03401 -0.08013 -0.08535 0.01209 -0.10473 -0.05307 -0.05689 -0.02624 -0.03622 0.00583 0.09999 -0.02994 -0.01879 -0.01305 -0.00757 -0.01530 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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 0.74388 1.22395 0.97495 1.01130 1.09488 0.90302 1.79917 1.78519 1.80198 0.22770 0.22908 0.22745 0.87655 0.69528 0.91302 0.87683 0.58578 0.92583 0.74388 1.22395 0.97494 1.01131 1.09511 0.90261 1.80050 1.79889 1.78694 0.22740 0.22772 0.22899 0.89524 0.87316 0.71731 0.89700 0.86321 0.62514 0.74388 1.22395 0.97504 1.01098 1.09786 0.90434 1.79116 1.79562 1.79953 0.22847 0.22803 0.22761 0.77315 0.83110 0.88206 0.71115 0.79390 0.87246 0.74111 1.22724 0.97926 1.00630 1.09053 0.84864 1.79136 1.80745 1.79489 0.21190 0.20910 0.21194 0.61048 0.82034 0.64809 0.34824 0.74964 0.53474 1.17431 0.81409 0.72163 0.60999 0.91704 0.84712 0.86024 0.15080 0.09248 0.03810 1.17447 0.81383 0.76096 0.41676 0.86719 0.92058 0.76872 -0.26473 -0.12070 0.08136 1.17426 0.81432 0.72541 0.69885 0.91324 0.91345 0.87543 0.21513 0.21860 0.15247 1.17428 0.81431 0.72657 0.69200 0.89013 0.91841 0.88792 0.18662 0.21858 0.17723 1.17444 0.81385 0.73711 0.67503 0.83923 0.89753 0.82847 0.13731 0.15664 0.21550 1.17437 0.81401 0.75236 0.54737 0.89713 0.92010 0.80086 0.20075 0.04155 0.22535 1.17443 0.81401 0.76008 0.51280 0.90420 0.90657 0.78958 0.14225 -0.04886 0.20625 1.17443 0.81411 0.75705 0.53826 0.89288 0.92677 0.78035 0.10889 0.04103 0.20821 1.17441 0.81415 0.75527 0.53589 0.87625 0.94115 0.79119 0.02205 0.14612 0.18457 1.17499 0.81364 0.71909 0.97288 0.80242 0.75203 0.79176 0.21767 0.21856 0.21827 0.51341 0.25343 0.51244 0.28601 0.51048 0.26948 0.50986 0.25836 0.51076 0.26274 0.51071 0.26977 0.51074 0.27508 0.51592 0.24783 0.51285 0.22278 0.51541 0.25280 0.51469 0.24775 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 Cl Cl Cl S C C C C C C C C C C H H H H H H H H H H H 0.104146 0.106695 0.109720 0.368757 -0.225798 0.581563 -0.701160 -0.686036 -0.475105 -0.373850 -0.161311 -0.241972 -0.241048 -0.681301 0.233163 0.201543 0.220031 0.231779 0.226501 0.219524 0.214186 0.236254 0.264369 0.231787 0.237561 0.00000 -1.22493870e+00 3.53632371e-01 -4.88708629e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1135 0.8988 -0.1242 3.2430 -111.9503 -103.9480 -114.1383 0.7629 3.2413 -0.0621 -1.9381 6.0642 -4.1261 0.7629 3.2413 -0.0621 -211.9566 95.6766 -15.8838 -69.3116 29.1178 -11.5588 -62.0495 20.5851 -5.4463 4.1408 -3623.3595 -1581.0846 -723.9058 131.5296 -27.9988 149.6056 -3.7749 -83.4806 3.1502 -858.5943 -734.0948 -412.7190 -27.5990 -7.2721 52.0100 0 -2165.0147522 6.309E-9 2.394E-5 -1.4409266,4.5085743,-3.0676477,0.5672343,2.4098392,-0.0462031 C01 [X(C10H11Cl3S1)] -1.2249387 0.3536324 -0.0488709 @ -0.000032904 -0.000087838 0.000024073 -0.000006699 -0.000007543 -0.000002337 0.000031793 -0.000042407 0.000013988 0.000015684 -0.000040443 0.000027018 0.000000431 0.000015093 0.000000042 0.000006103 -0.000035446 0.000005595 -0.000010417 -0.000005994 -0.000017386 -0.000002315 -0.000008103 -0.000001320 -0.000028362 0.000047996 -0.000019043 0.000003124 0.000016349 0.000001458 0.000015721 -0.000008513 0.000000639 0.000002882 -0.000001990 0.000007690 0.000002511 0.000000100 0.000011664 0.000014148 0.000130145 -0.000057992 -0.000007671 0.000001504 -0.000005373 -0.000000925 0.000008532 -0.000000981 -0.000006267 0.000007951 -0.000005155 -0.000006096 0.000007496 -0.000001551 -0.000001424 -0.000004022 -0.000002708 -0.000002118 -0.000000250 -0.000007855 -0.000000325 0.000002283 -0.000002361 -0.000002757 0.000008945 0.000004616 0.000004583 -0.000007150 0.000008039 0.000003385 0.000003981 0.000009979 0.000007918 -0.000000677 0.000009263 258.5309999999999 AuxInfo=1/0/N:7,8,12,13,10,11,5,6,9,14,1,2,3,4/E:(1,2)(11,12,13)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClClClSCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s6;s6;s9;s10;s11s12;s1s2s3s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000252302 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11Cl3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.5309999999999 0 1 AuxInfo=1/0/N:7,8,12,13,10,11,5,6,9,14,1,2,3,4/E:(1,2)(11,12,13)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClClClSCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s6;s6;s9;s10;s11s12;s1s2s3s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16041.inp" -scrdir="/scratch/" chk=000252302-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 000252302 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 35 35 35 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000197 0.000059 0.107194 0.033162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.118896e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1366.4959480770 194 428 194 69 69 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 25 25 25 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 0 258.5309999999999 AuxInfo=1/0/N:7,8,12,13,10,11,5,6,9,14,1,2,3,4/E:(1,2)(11,12,13)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClClClSCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s6;s6;s9;s10;s11s12;s1s2s3s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015284 0.000000 3.033536 3.040861 0.000000 3.132505 3.132509 2.975653 0.000000 5.467615 3.712117 5.393738 3.235719 0.000000 4.698915 3.732878 5.415082 2.861964 1.531550 0.000000 6.232649 3.957008 6.236652 4.537725 1.548972 2.566232 0.000000 6.677308 5.143101 6.329065 3.978131 1.554753 2.527618 2.557949 0.000000 3.563841 3.471695 4.550805 1.855057 2.603015 1.425171 3.792928 3.499570 0.000000 5.545922 4.779816 6.717355 4.156118 2.558569 1.421654 3.043059 3.247475 2.421724 0.000000 3.515531 4.364041 5.273803 2.798152 3.905269 2.484795 4.962866 4.691673 1.416380 2.811671 0.000000 5.516784 5.456288 7.229840 4.659789 3.869661 2.476971 4.403402 4.504927 2.807997 1.410045 2.435509 0.000000 4.608611 5.285226 6.607405 4.126788 4.406107 2.875793 5.213648 5.111118 2.447594 2.448329 1.409832 1.413793 0.000000 1.877703 1.874488 1.864544 1.870270 4.123585 3.812826 4.967126 5.277791 2.907698 5.003870 3.598395 5.435466 4.851399 0.000000 4.959253 3.049665 4.420131 2.640643 1.105362 2.145344 2.157238 2.161264 2.676777 3.434698 4.087117 4.615584 4.883056 3.375920 0.000000 6.992162 4.911491 7.257659 5.329285 2.214941 2.903740 1.105750 2.812363 4.287279 2.862844 5.282599 4.193983 5.249235 5.881894 3.096494 0.000000 6.895591 4.350808 6.445784 5.064822 2.186305 3.511828 1.105317 2.812192 4.646382 4.105001 5.912161 5.485487 6.266505 5.443600 2.458830 1.780880 0.000000 5.711881 3.302629 5.954599 4.584563 2.203947 2.799751 1.104400 3.526250 3.826676 3.236499 4.891160 4.429307 5.142327 4.606990 2.535530 1.790221 1.789660 0.000000 6.514985 5.400315 6.075739 3.569583 2.210881 2.778312 3.525716 1.105045 3.342263 3.624764 4.453863 4.672918 5.026716 5.143950 2.507225 3.849778 3.806569 4.384230 0.000000 7.360157 5.512030 6.613775 4.626694 2.197735 3.490918 2.776711 1.105494 4.439099 4.241119 5.709352 5.554222 6.186362 5.794881 2.506957 3.099629 2.576900 3.805831 1.790381 0.000000 7.340079 5.911420 7.307043 4.791043 2.207200 2.803602 2.847509 1.106134 3.946426 3.013036 4.931043 4.217879 5.050292 6.108606 3.092903 2.654934 3.228874 3.850265 1.787737 1.790200 0.000000 6.502999 5.361288 7.504201 5.031594 2.741064 2.172988 2.764794 3.229121 3.418404 1.095430 3.907009 2.166512 3.434631 5.843399 3.777946 2.205114 3.768419 3.100641 3.856185 4.083177 2.731481 0.000000 3.075968 4.666503 5.020333 2.883385 4.775393 3.465641 5.899070 5.531156 2.174386 3.905338 1.093847 3.433073 2.179436 3.526205 4.770104 6.307665 6.793039 5.777382 5.152192 6.508598 5.864154 5.000700 0.000000 6.455879 6.397912 8.298801 5.755336 4.731409 3.461672 5.052494 5.256976 3.903748 2.173193 3.431009 1.095803 2.179328 6.485180 5.571123 4.632366 6.129480 5.074817 5.497093 6.274973 4.780428 2.487795 4.344189 0.000000 5.024630 6.132049 7.309718 4.972228 5.500813 3.970618 6.275341 6.162984 3.440500 3.444167 2.175457 2.186191 1.094829 5.593722 5.959088 6.260802 7.340284 6.155018 6.023927 7.248946 6.047708 4.341881 2.513576 2.521408 0.000000 C10H11Cl3S 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 0 258.5309999999999 AuxInfo=1/0/N:7,8,12,13,10,11,5,6,9,14,1,2,3,4/E:(1,2)(11,12,13)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:25ClClClSCC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s6;s6;s9;s10;s11s12;s1s2s3s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6154442 0.3179858 0.2619187 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= 7503 NPrTT= 35303 LenC2= 6617 LenP2D= 20369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.15D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2164.71949993103 -2162.43892081898 2.280579112043 -2164.54518792067 -2.106267101691 -2164.99332775480 -0.448139834130 -2164.98613831969 0.007189435115 -2165.01057995837 -0.024441638684 -2165.01453569596 -0.003955737584 -2165.01465255239 -0.000116856431 -2165.01467663967 -0.000024087280 -2165.01467995924 -0.000003319572 -2165.01473297225 -0.000053013011 -2165.01473302595 -0.000000053701 -2165.01473289407 0.000000131884 -2165.01473331801 -0.000000423937 -2165.01473332647 -0.000000008461 -2165.01473332663 -0.000000000163 -2165.01473332664 -0.000000000015 -2165.01473332667 -0.000000000022 -2165.01473333 18 2.158004470454e+03 -7.856193710139e+03 2.166678558282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 939524096 MDV= 760491875 LenX= 760491875 LenY= 760453798 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613040. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.11D-14 1.28D-09 XBig12= 3.22D+02 6.43D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.11D-14 1.28D-09 XBig12= 6.10D+01 1.09D+00. 75 vectors produced by pass 2 Test12= 1.11D-14 1.28D-09 XBig12= 7.31D-01 7.60D-02. 75 vectors produced by pass 3 Test12= 1.11D-14 1.28D-09 XBig12= 1.03D-03 5.58D-03. 51 vectors produced by pass 4 Test12= 1.11D-14 1.28D-09 XBig12= 1.01D-06 1.32D-04. 7 vectors produced by pass 5 Test12= 1.11D-14 1.28D-09 XBig12= 1.01D-10 1.03D-06. 3 vectors produced by pass 6 Test12= 1.11D-14 1.28D-09 XBig12= 1.11D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 361 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.049 8.674 166.418 16.135 2.591 111.523 328.246 17.036 318.495 49.651 6.844 213.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1306.800S Wed Feb 7 23:05:37 2018 -100.72936 -100.72490 -100.72299 -88.12477 -10.09257 -9.95393 -9.93587 -9.92625 -9.92406 -9.92134 -9.91885 -9.91519 -9.89018 -9.88885 -9.20796 -9.20349 -9.20163 -7.72560 -7.03482 -7.03010 -7.02825 -7.01953 -7.01937 -7.01527 -7.01507 -7.01345 -7.01317 -5.74971 -5.74390 -5.73405 -0.86032 -0.80290 -0.76777 -0.76230 -0.73687 -0.73171 -0.67828 -0.66475 -0.61967 -0.57425 -0.57168 -0.53702 -0.51446 -0.46886 -0.43891 -0.43455 -0.42698 -0.42468 -0.40648 -0.39861 -0.38896 -0.37257 -0.36268 -0.34813 -0.33986 -0.33207 -0.31796 -0.30804 -0.30675 -0.30333 -0.29819 -0.29362 -0.29136 -0.28198 -0.27673 -0.26792 -0.24537 -0.23431 -0.23014 -0.11150 -0.06341 -0.05751 -0.05327 -0.04711 -0.00460 0.01293 0.07880 0.08675 0.10324 0.11395 0.11670 0.11884 0.13025 0.13600 0.15057 0.16358 0.17504 0.18035 0.18499 0.18813 0.20518 0.21726 0.22685 0.24004 0.25062 0.25839 0.26636 0.27259 0.29304 0.30389 0.30585 0.31254 0.32460 0.32815 0.34341 0.34929 0.36488 0.36609 0.36888 0.38322 0.39190 0.40030 0.40426 0.42825 0.43161 0.44757 0.45474 0.46861 0.48016 0.49943 0.50852 0.52956 0.55085 0.56600 0.58726 0.60007 0.60306 0.60865 0.61800 0.63351 0.64440 0.67150 0.67672 0.68347 0.73204 0.73576 0.76211 0.77215 0.78120 0.79367 0.81176 0.84199 0.88566 0.91629 0.92353 0.94562 0.95167 0.97100 0.98897 0.99788 1.03962 1.06694 1.08182 1.10000 1.10526 1.13206 1.14240 1.16272 1.19579 1.21794 1.27258 1.30869 1.37124 1.48063 5.11424 5.16205 5.20363 5.84047 5.84625 5.85825 5.87000 5.89130 5.89554 5.90135 5.91277 5.92171 7.44831 8.52310 8.70380 8.71581 22.29445 22.39904 22.52631 22.55569 22.57883 22.62687 22.65709 22.67251 22.68993 22.77381 191.70314 217.38578 217.58443 217.59545 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 Cl Cl Cl S C C C C C C C C C C H H H H H H H H H H H 0.104196 0.106683 0.109760 0.368734 -0.225602 0.581419 -0.701260 -0.686123 -0.474976 -0.373780 -0.161367 -0.241948 -0.241066 -0.681409 0.233135 0.201561 0.220024 0.231792 0.226513 0.219532 0.214195 0.236264 0.264386 0.231773 0.237567 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 Cl Cl Cl S C C C C C C C C C C 0.104196 0.106683 0.109760 0.368734 0.007533 0.581419 -0.047882 -0.025884 -0.474976 -0.137516 0.103018 -0.010175 -0.003500 -0.681409 0.00000 1.26067650e+00 1.95655168e-01 -7.21426075e-03 1.86048925e+02 8.67375858e+00 1.66417907e+02 1.61348460e+01 2.59078583e+00 1.11522748e+02 -10.1456 -6.2774 -0.0008 0.0025 0.0040 4.6431 21.5360 32.0576 52.7723 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4406 31.8734 52.7694 60.2374 110.3553 143.2050 167.4012 186.8621 208.5622 220.5582 243.3115 254.1009 268.6157 283.1283 299.7199 330.4012 351.3508 388.9156 410.7954 471.9032 488.6510 548.6221 569.4025 626.9020 655.6099 672.2702 696.9432 748.1994 751.9203 770.4296 880.9095 893.0883 919.7821 958.3698 960.2505 996.3562 1012.4176 1030.9919 1068.4750 1103.8064 1118.2260 1159.8010 1177.4514 1214.1711 1272.3010 1306.5781 1325.9906 1376.3760 1379.8346 1397.5553 1424.8274 1454.9706 1465.8941 1467.4313 1482.6569 1487.4586 1570.7589 1597.0423 2974.1131 2979.6125 3018.8851 3068.3016 3077.4930 3077.8805 3086.2586 3129.0909 3144.5199 3156.0165 3172.3990 8.8391 2.9346 6.3280 7.4834 3.6534 6.7262 8.3246 3.8756 1.7630 2.1876 1.2460 4.1152 7.0016 8.1931 9.3995 4.6575 3.2602 12.6955 9.2644 3.5528 4.1478 3.3312 3.2631 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