Gaussian 09 GINC-KIMIK2023 CBGUSER 000104529 EM64L-G09RevD.01 5-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2072127999998 0 1 AuxInfo=1/0/N:20,21,18,13,12,11,17,9,19,15,10,8,16,14,5,2,3,4,6,7,1/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29SFFFFOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s1;;s8;s9s10;s8;s9s12;s2s3s4s9;s1;s6s7s10;s15;s15;s5s17;s18;s19s20;s11;s12;s13;s17;s18;s20;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5921.inp" -scrdir="/scratch/" chk=000104529.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104529 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 32 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 7 8 8 9 9 9 10 10 11 12 12 13 15 15 17 17 18 18 19 20 20 21 8 15 14 14 14 19 16 29 16 10 12 11 13 14 11 16 22 13 23 24 17 18 19 25 20 26 21 21 27 28 1.7894 1.7854 1.366 1.366 1.3649 1.3395 1.3597 0.981 1.2329 1.3949 1.3949 1.3949 1.3948 1.4913 1.3949 1.4587 1.0879 1.3948 1.0875 1.0865 1.3934 1.3934 1.3949 1.0868 1.3948 1.0871 1.3949 1.3947 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 1 1 10 11 11 13 8 8 11 9 9 10 8 8 13 9 9 12 2 2 2 3 3 4 1 1 17 6 6 7 15 15 19 15 15 20 5 5 17 18 18 21 19 19 20 1 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 29 10 12 12 13 14 14 11 16 16 10 22 22 13 23 23 12 24 24 3 4 9 4 9 9 17 18 18 7 10 10 19 25 25 20 26 26 17 21 21 21 27 27 20 28 28 101.0446 111.8744 121.8788 118.1229 119.9984 120.0046 120.0232 119.9722 119.9891 122.304 117.7069 120.0054 119.7737 120.2209 120.0082 121.5406 118.4494 119.9943 121.0743 118.9313 105.1038 105.5519 113.6329 105.5557 113.5916 112.6285 119.898 119.8881 120.2139 122.4328 112.3069 125.2603 119.8858 121.4656 118.6474 119.8943 121.1187 118.987 120.004 119.9933 120.0027 120.0026 120.0087 119.9887 120.0007 119.9801 120.0192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 29 29 1 1 12 12 1 1 10 10 13 13 14 14 11 11 14 14 11 11 11 13 13 13 8 8 16 16 8 8 11 11 8 8 23 23 1 1 18 18 1 1 17 17 15 15 25 25 15 15 26 26 5 5 17 17 18 18 27 27 1 1 1 1 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 15 15 16 16 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 11 11 11 11 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 12 17 18 7 10 11 16 11 16 13 23 13 23 10 22 10 22 12 24 12 24 2 3 4 2 3 4 9 22 9 22 6 7 6 7 9 24 9 24 19 25 19 25 20 26 20 26 5 21 5 21 21 27 21 27 20 28 20 28 19 28 19 28 -120.0051 59.9998 60.0679 -120.0093 0.0214 -179.9223 179.9955 -0.0023 -0.0094 179.9927 -179.9911 0.5058 0.0137 -179.4895 -0.0052 -179.9982 -179.9912 0.0158 0.0095 179.8983 179.9955 -0.1157 179.9908 -59.9129 60.0263 0.0048 120.1011 -119.9597 0.0052 179.9981 -179.9969 -0.0039 89.9403 -90.0015 -90.0575 90.0007 -0.0137 -179.9049 179.5047 -0.3865 179.9204 0.3065 -0.0022 -179.6161 -179.9194 0.1077 0.0032 -179.9697 179.9507 -0.0009 -0.4246 179.6238 -0.0011 -179.9833 179.9724 -0.0099 -179.9486 0.0269 0.0031 179.9785 -0.0021 -179.9775 179.9802 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 10731 NPrTT= 55742 LenC2= 9073 LenP2D= 29054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.18D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00327 0.00524 0.00993 0.01658 0.01931 0.01995 0.02015 0.02098 0.02107 0.02137 0.02158 0.02159 0.02160 0.02167 0.02179 0.02184 0.02218 0.02260 0.02312 0.02428 0.02538 0.03622 0.06845 0.10431 0.11713 0.12620 0.15074 0.15437 0.15895 0.15992 0.15998 0.16050 0.16078 0.18927 0.19882 0.20900 0.21572 0.22219 0.22777 0.23660 0.24105 0.24439 0.24820 0.24929 0.24995 0.25343 0.26046 0.26421 0.27147 0.28063 0.30328 0.34973 0.34997 0.35132 0.35157 0.35205 0.35273 0.35423 0.35864 0.37062 0.37951 0.41350 0.42229 0.42698 0.42940 0.43377 0.44252 0.45601 0.46055 0.46691 0.46764 0.46869 0.47616 0.48773 0.49357 0.51528 0.53362 0.55295 0.62746 0.96006 RFO step: Lambda=-3.97178241D-08. 1 2 3 0.00163851 0.00000207 0.00000000 0.00000181 0.00000016 0.00000016 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 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 3.49541 3.49434 2.67982 2.66524 2.69185 2.66241 2.64144 1.88209 2.36366 2.68479 2.67517 2.65852 2.67674 2.84059 2.68069 2.83354 2.06747 2.65750 2.06692 2.06780 2.67173 2.67315 2.65356 2.06598 2.67395 2.06767 2.65845 2.66999 2.06871 2.06633 1.76076 1.91036 2.12524 2.06339 2.08689 2.10059 2.10243 2.07977 2.08580 2.17872 2.01858 2.09831 2.10795 2.07691 2.10818 2.07823 2.09659 2.08458 2.09961 2.09832 1.86642 1.84123 1.95926 1.85322 1.97339 1.96121 2.10098 2.06581 2.11478 2.13748 1.95951 2.18255 2.04924 2.12225 2.11139 2.08377 2.09609 2.10329 2.06240 2.06599 2.15469 2.10766 2.08825 2.08720 2.05591 2.09772 2.12956 -2.04701 1.22792 0.91925 -2.28270 0.09200 -3.13696 -2.94958 0.20675 0.05693 -3.06993 3.00211 -0.11881 -0.00916 -3.13009 0.01335 -3.13457 -3.09761 0.03766 0.03462 3.13671 -3.13720 -0.03512 -2.43986 -0.32640 1.77123 0.73200 2.84546 -1.34009 -0.05917 3.08864 3.06901 -0.06637 0.79631 -2.43533 -2.33105 0.72049 -0.03666 -3.13877 3.08405 -0.01807 3.10193 -0.01347 0.02241 -3.09299 -3.08478 0.06486 -0.00404 -3.13759 3.13429 -0.02352 -0.03333 3.09205 -0.01478 3.14022 3.11874 -0.00945 3.13093 -0.00951 0.00558 -3.13486 0.01405 -3.12872 -3.14095 -0.00053 -0.00002 -0.00001 -0.00006 -0.00003 0.00005 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00005 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 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 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 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 0.00000 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 0.00006 0.00002 -0.00036 0.00005 0.00019 -0.00007 -0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00002 -0.00006 -0.00002 -0.00004 0.00000 0.00002 0.00006 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00010 0.00012 -0.00013 0.00001 -0.00001 -0.00004 0.00004 0.00000 -0.00007 0.00007 0.00001 -0.00007 0.00006 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00007 0.00008 -0.00005 -0.00002 -0.00009 0.00013 -0.00014 0.00001 0.00004 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00124 0.00119 -0.00042 -0.00032 -0.00029 0.00001 -0.00028 -0.00040 -0.00024 -0.00036 0.00031 0.00021 0.00025 0.00015 0.00015 0.00015 0.00069 0.00069 -0.00014 -0.00030 -0.00067 -0.00083 -0.00456 -0.00451 -0.00465 -0.00403 -0.00398 -0.00412 0.00004 0.00004 0.00014 0.00015 0.00024 0.00055 0.00012 0.00043 -0.00006 0.00009 0.00004 0.00019 0.00010 0.00013 0.00000 0.00003 -0.00007 -0.00001 0.00004 0.00009 -0.00005 -0.00002 -0.00008 -0.00006 -0.00005 -0.00006 -0.00011 -0.00011 0.00004 0.00002 0.00001 -0.00001 0.00003 0.00005 0.00004 0.00005 -0.00002 -0.00002 0.00001 -0.00005 0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00004 0.00005 -0.00002 -0.00002 -0.00001 0.00007 -0.00007 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00017 -0.00002 -0.00001 -0.00008 0.00002 -0.00008 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00006 -0.00007 -0.00009 -0.00017 -0.00006 -0.00027 -0.00012 -0.00019 -0.00003 0.00011 0.00014 0.00002 0.00005 -0.00010 0.00003 0.00000 0.00013 -0.00007 0.00002 -0.00016 -0.00008 0.00019 0.00041 0.00027 0.00029 0.00051 0.00037 0.00023 0.00010 0.00009 -0.00004 -0.00013 -0.00003 0.00002 0.00012 0.00011 0.00002 0.00008 -0.00001 -0.00006 -0.00010 -0.00005 -0.00009 -0.00003 0.00003 -0.00004 0.00002 0.00006 0.00006 0.00010 0.00010 0.00013 0.00006 0.00006 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00011 -0.00011 -0.00004 -0.00003 0.00004 0.00000 -0.00035 0.00000 0.00022 -0.00008 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00004 -0.00005 0.00001 -0.00004 0.00002 0.00003 0.00006 0.00000 0.00003 0.00001 0.00004 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00005 0.00006 0.00018 -0.00015 -0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00009 0.00009 0.00003 -0.00010 0.00007 0.00001 0.00005 -0.00005 0.00001 -0.00002 0.00001 0.00017 0.00005 0.00007 -0.00012 0.00000 -0.00017 0.00014 -0.00012 -0.00001 0.00006 -0.00006 0.00004 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00127 0.00113 -0.00049 -0.00041 -0.00046 -0.00005 -0.00056 -0.00052 -0.00042 -0.00039 0.00042 0.00036 0.00027 0.00020 0.00005 0.00018 0.00069 0.00082 -0.00021 -0.00028 -0.00084 -0.00090 -0.00438 -0.00410 -0.00438 -0.00375 -0.00347 -0.00375 0.00027 0.00014 0.00023 0.00010 0.00011 0.00052 0.00014 0.00056 0.00005 0.00012 0.00012 0.00018 0.00004 0.00003 -0.00005 -0.00006 -0.00010 0.00002 -0.00001 0.00012 0.00001 0.00004 0.00001 0.00005 0.00008 0.00000 -0.00005 -0.00012 0.00006 0.00003 0.00002 0.00000 -0.00008 -0.00006 -0.00001 0.00002 3.49545 3.49434 2.67947 2.66524 2.69207 2.66234 2.64144 1.88208 2.36365 2.68482 2.67516 2.65856 2.67670 2.84060 2.68065 2.83356 2.06751 2.65756 2.06692 2.06782 2.67174 2.67320 2.65359 2.06598 2.67396 2.06769 2.65844 2.67003 2.06872 2.06635 1.76071 1.91042 2.12542 2.06324 2.08689 2.10057 2.10246 2.07973 2.08581 2.17862 2.01867 2.09833 2.10785 2.07699 2.10818 2.07828 2.09654 2.08458 2.09959 2.09833 1.86658 1.84128 1.95933 1.85309 1.97339 1.96104 2.10112 2.06569 2.11477 2.13754 1.95945 2.18259 2.04924 2.12228 2.11137 2.08379 2.09609 2.10327 2.06241 2.06598 2.15469 2.10764 2.08827 2.08720 2.05593 2.09769 2.12957 -2.04574 1.22905 0.91875 -2.28311 0.09154 -3.13701 -2.95014 0.20623 0.05650 -3.07032 3.00253 -0.11846 -0.00889 -3.12988 0.01340 -3.13438 -3.09692 0.03848 0.03442 3.13643 -3.13804 -0.03603 -2.44424 -0.33050 1.76685 0.72825 2.84199 -1.34384 -0.05890 3.08878 3.06924 -0.06627 0.79641 -2.43480 -2.33091 0.72105 -0.03661 -3.13866 3.08416 -0.01788 3.10197 -0.01344 0.02236 -3.09304 -3.08488 0.06488 -0.00404 -3.13747 3.13429 -0.02348 -0.03331 3.09210 -0.01471 3.14022 3.11869 -0.00957 3.13098 -0.00948 0.00560 -3.13486 0.01396 -3.12878 -3.14096 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.007780 0.001638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.715339e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 5 6 6 7 8 8 9 9 9 10 10 11 12 12 13 15 15 17 17 18 18 19 20 20 21 8 15 14 14 14 19 16 29 16 10 12 11 13 14 11 16 22 13 23 24 17 18 19 25 20 26 21 21 27 28 1.8497 1.8491 1.4181 1.4104 1.4245 1.4089 1.3978 0.996 1.2508 1.4207 1.4156 1.4068 1.4165 1.5032 1.4186 1.4994 1.0941 1.4063 1.0938 1.0942 1.4138 1.4146 1.4042 1.0933 1.415 1.0942 1.4068 1.4129 1.0947 1.0935 -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 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 8 16 1 1 10 11 11 13 8 8 11 9 9 10 8 8 13 9 9 12 2 2 2 3 3 4 1 1 17 6 6 7 15 15 19 15 15 20 5 5 17 18 18 21 19 19 20 1 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 29 10 12 12 13 14 14 11 16 16 10 22 22 13 23 23 12 24 24 3 4 9 4 9 9 17 18 18 7 10 10 19 25 25 20 26 26 17 21 21 21 27 27 20 28 28 100.884 109.4557 121.7674 118.2234 119.5702 120.3547 120.4604 119.1619 119.5077 124.8312 115.6562 120.2242 120.7765 118.9984 120.7897 119.0736 120.126 119.4375 120.2986 120.225 106.9378 105.4944 112.2571 106.1814 113.067 112.3688 120.3774 118.362 121.1679 122.4687 112.2716 125.051 117.4126 121.5961 120.9739 119.3914 120.0971 120.5099 118.1665 118.3725 123.4547 120.7602 119.6479 119.5875 117.7947 120.1903 122.0149 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 29 29 1 1 12 12 1 1 10 10 13 13 14 14 11 11 14 14 11 11 11 13 13 13 8 8 16 16 8 8 11 11 8 8 23 23 1 1 18 18 1 1 17 17 15 15 25 25 15 15 26 26 5 5 17 17 18 18 27 1 1 1 1 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 15 15 16 16 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 11 11 11 11 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 12 17 18 7 10 11 16 11 16 13 23 13 23 10 22 10 22 12 24 12 24 2 3 4 2 3 4 9 22 9 22 6 7 6 7 9 24 9 24 19 25 19 25 20 26 20 26 5 21 5 21 21 27 21 27 20 28 20 28 19 28 19 -117.285 70.3546 52.6691 -130.789 5.2712 -179.7345 -168.9984 11.846 3.2616 -175.894 172.0081 -6.8076 -0.525 -179.3408 0.7651 -179.5974 -177.4799 2.1576 1.9837 179.72 -179.7486 -2.0123 -139.7939 -18.7012 101.4841 41.9403 163.033 -76.7817 -3.3899 176.9661 175.8411 -3.8028 45.6252 -139.534 -133.5596 41.2812 -2.1005 -179.8385 176.7028 -1.0352 177.7276 -0.7716 1.284 -177.2152 -176.7446 3.7159 -0.2313 -179.7707 179.5814 -1.3475 -1.9095 177.1616 -0.8471 179.9213 178.6904 -0.5412 179.3889 -0.5451 0.3196 -179.6144 0.8048 -179.2625 -179.9631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2072127999998 AuxInfo=1/0/N:20,21,18,13,12,11,17,9,19,15,10,8,16,14,5,2,3,4,6,7,1/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29SFFFFOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s1;;s8;s9s10;s8;s9s12;s2s3s4s9;s1;s6s7s10;s15;s15;s5s17;s18;s19s20;s11;s12;s13;s17;s18;s20;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.723367 0.000000 6.739660 2.168961 0.000000 6.719711 2.174511 2.174612 0.000000 5.124510 8.128435 8.910644 7.551954 0.000000 3.622898 6.692690 6.033710 5.543138 5.384371 0.000000 3.655389 6.828805 5.717269 6.070599 7.246183 2.273034 0.000000 1.789427 4.987896 4.987681 4.968602 5.332105 3.220091 3.302393 0.000000 4.578577 2.392320 2.391807 2.377649 6.669398 4.403325 4.519606 2.789739 0.000000 2.790067 4.808003 4.309773 4.290819 5.825109 2.341359 2.392476 1.394945 2.416129 0.000000 4.082292 3.679364 2.999232 2.982174 6.477338 3.161087 3.238074 2.415976 1.394892 1.394938 0.000000 2.738804 4.130762 4.647637 4.630925 5.563984 4.445885 4.565875 1.394930 2.415801 2.416082 2.789613 0.000000 4.047467 2.736049 3.467495 3.453844 6.243517 4.927086 5.060487 2.416106 1.394773 2.789958 2.415977 1.394834 0.000000 6.069799 1.365980 1.366039 1.364870 7.709839 5.531598 5.648469 4.281060 1.491321 3.782064 2.500291 3.781366 2.499547 0.000000 1.785353 7.100327 7.566711 7.097620 3.635899 4.338749 5.117248 2.759275 5.207799 3.843949 4.952713 3.194781 4.467685 6.628117 0.000000 3.132647 6.099308 5.273060 5.254381 6.149466 1.359672 1.232865 2.499665 3.731421 1.458654 2.442461 3.769092 4.247840 4.941038 4.321084 0.000000 2.758455 7.087961 7.598987 6.753120 2.368226 3.956957 5.330493 3.224007 5.238119 3.959510 4.919261 3.692454 4.706968 6.552215 1.393398 4.338478 0.000000 2.758318 7.812026 8.505976 8.098814 4.129094 5.726125 6.348040 3.825283 6.162054 5.067674 6.111450 3.905825 5.188857 7.538433 1.393395 5.637087 2.416030 0.000000 4.058631 7.791413 8.566350 7.488491 1.339456 5.146331 6.693858 4.496624 6.215830 5.245909 6.060308 4.704299 5.598036 7.406945 2.413341 5.667368 1.394894 2.789639 0.000000 4.058512 8.455410 9.380196 8.721374 3.637992 6.604115 7.529261 4.945476 7.012042 6.125538 7.062357 4.873552 6.008855 8.292060 2.413363 6.713579 2.789770 1.394803 2.415884 0.000000 4.572041 8.445937 9.407671 8.444336 2.368096 6.361065 7.677583 5.220283 7.035776 6.200146 7.040334 5.214321 6.189795 8.232648 2.786689 6.726354 2.416057 2.415831 1.394891 1.394722 0.000000 4.947840 4.043500 2.876556 2.862494 7.105173 3.228734 3.269366 3.403432 2.153235 2.158035 1.087917 3.877524 3.400355 2.703658 5.861400 2.644170 5.706092 7.085702 6.830754 8.019064 7.907734 0.000000 2.881850 4.737174 5.527534 5.514948 5.576612 5.289493 5.409440 2.171504 3.390603 3.411710 3.876770 1.087463 2.138532 4.637120 3.002526 4.666403 3.730930 3.321808 4.566892 4.239255 4.783543 4.964628 0.000000 4.881316 2.388840 3.716733 3.708495 6.712828 5.984337 6.128775 3.393344 2.165672 3.876292 3.407664 2.142944 1.086471 2.724652 5.104172 5.334300 5.364873 5.606522 6.075372 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74101 1.22738 0.97754 1.00709 1.07383 0.86919 1.78853 1.80132 1.80755 0.21194 0.21011 0.20896 0.58132 0.74208 0.82375 0.20994 0.60375 0.77073 1.13097 0.86127 1.02875 0.89999 1.41379 1.14759 1.37531 0.49257 0.32561 0.47342 1.13098 0.86127 1.02884 0.90480 1.19852 1.35055 1.38445 0.35118 0.45621 0.47726 1.13098 0.86127 1.02873 0.90468 1.41588 1.40497 1.11336 0.48862 0.49721 0.29864 1.13093 0.86135 1.02513 0.90626 1.41641 1.40241 1.12473 0.49288 0.48788 0.31761 1.13231 0.85943 0.95382 0.86679 1.21496 1.14920 1.10839 0.44927 0.34773 0.30468 1.13253 0.85914 0.97906 0.85324 1.05449 1.13569 1.18978 0.36449 0.25065 0.38010 1.17436 0.81383 0.74398 0.61596 0.85801 0.91330 0.83680 0.11639 0.17241 0.21252 1.17423 0.81402 0.75712 0.36950 0.87402 0.91649 0.86618 -0.04689 -0.11036 0.08050 1.17423 0.81381 0.76107 0.35269 0.91656 0.89458 0.84654 -0.21172 -0.02624 0.03713 1.17432 0.81390 0.75287 0.57525 0.90546 0.90518 0.82880 0.17928 0.09927 0.22984 1.17435 0.81398 0.75723 0.49544 0.90380 0.90371 0.82293 0.04569 -0.01663 0.21748 1.17435 0.81399 0.75448 0.56656 0.88860 0.93721 0.80566 0.07624 0.20278 0.17870 1.17469 0.81375 0.82091 0.27068 0.87449 0.75532 0.72933 0.10853 0.10512 0.09243 1.17435 0.81398 0.74469 0.56969 0.85690 0.83012 0.92717 0.10729 0.11803 0.02507 1.17452 0.81377 0.80523 0.25840 0.75268 0.94077 0.79513 0.18088 0.14564 0.11045 1.17430 0.81404 0.75080 0.52608 0.87469 0.85094 0.92775 0.16875 0.17320 0.10439 1.17435 0.81406 0.75309 0.52913 0.85853 0.82722 0.94958 0.04677 0.11479 0.22551 1.17442 0.81398 0.78347 0.24850 0.92286 0.89472 0.71316 0.01185 0.06457 0.01717 1.17439 0.81413 0.75874 0.49361 0.86281 0.83561 0.92459 0.14913 0.14833 0.00381 1.17432 0.81413 0.75179 0.53978 0.87014 0.85321 0.92392 0.19146 0.21124 0.06411 0.51411 0.20719 0.51551 0.21349 0.51420 0.20881 0.51061 0.19205 0.51676 0.21821 0.51787 0.23747 0.51382 0.22454 0.47558 0.13102 3.8336 1.0208 -0.6364 4.0179 -129.3583 -126.9612 -124.3289 7.2939 -6.8820 -15.3565 -2.4755 -0.0784 2.5539 7.2939 -6.8820 -15.3565 70.7056 46.6049 22.6439 19.3400 24.3561 -14.2412 -13.1896 0.4638 47.9971 0.7202 -6204.5294 -2035.5690 -1031.8625 324.0652 -43.3858 -36.3304 -183.6504 7.6469 -75.9868 -1352.3900 -1202.9739 -436.2539 -62.6769 17.8196 7.8405 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 0 308.2072127999998 AuxInfo=1/0/N:20,21,18,13,12,11,17,9,19,15,10,8,16,14,5,2,3,4,6,7,1/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29SFFFFOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s1;;s8;s9s10;s8;s9s12;s2s3s4s9;s1;s6s7s10;s15;s15;s5s17;s18;s19s20;s11;s12;s13;s17;s18;s20;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.790143 0.000000 6.852250 2.272785 0.000000 6.870527 2.262605 2.266725 0.000000 5.251291 9.075357 8.928213 7.834372 0.000000 3.141887 7.120019 6.187256 6.489120 5.009266 0.000000 4.317348 6.402074 5.057663 6.153613 7.193238 2.322812 0.000000 1.849689 5.041198 5.062931 5.037047 5.404689 2.998775 3.660841 0.000000 4.665755 2.425969 2.431055 2.432776 6.993006 4.720200 4.344664 2.827507 0.000000 2.864762 4.805449 4.212832 4.596630 5.882109 2.406415 2.442750 1.420729 2.449622 0.000000 4.168552 3.633966 2.800089 3.383926 6.694819 3.546176 2.955632 2.452773 1.406829 1.418558 0.000000 2.811052 4.236096 4.853346 4.438554 5.780360 4.331375 4.852813 1.415640 2.437629 2.451033 2.818905 0.000000 4.132398 2.879778 3.718156 3.162755 6.558678 5.040273 5.137694 2.453531 1.416472 2.836775 2.449413 1.406287 0.000000 6.167561 1.418098 1.410384 1.424465 8.104613 5.991576 5.332186 4.330551 1.503177 3.829601 2.526418 3.808455 2.518129 0.000000 1.849125 7.568053 7.753572 7.254551 3.692531 3.747257 5.557843 2.851713 5.440133 3.930782 5.126846 3.399627 4.711349 6.887434 0.000000 3.281467 6.074125 5.047478 5.704997 6.048252 1.397789 1.250793 2.588493 3.779913 1.499444 2.470330 3.861226 4.331344 4.991045 4.366283 0.000000 2.839408 7.678659 7.628439 6.944495 2.413396 3.408852 5.495983 3.253859 5.454844 3.983926 5.065119 3.846252 4.924012 6.808089 1.413817 4.273551 0.000000 2.811658 8.458155 8.909526 8.287316 4.201669 5.115122 6.887854 4.005242 6.522638 5.227745 6.376912 4.250572 5.585393 7.939223 1.414572 5.726005 2.463743 0.000000 4.128570 8.646489 8.696985 7.736736 1.408888 4.639230 6.809389 4.566300 6.543133 5.312117 6.283091 4.931045 5.924028 7.799339 2.408050 5.601274 1.404205 2.792786 0.000000 4.134970 9.360441 9.842646 8.965173 3.698457 5.995114 7.968492 5.145549 7.466590 6.303409 7.384801 5.278214 6.504078 8.811725 2.442926 6.770287 2.840828 1.414993 2.414344 0.000000 4.679706 9.456385 9.758192 8.722326 2.418211 5.816954 7.953177 5.393611 7.488319 6.356373 7.359297 5.582693 6.665157 8.759322 2.831965 6.736540 2.475655 2.458353 1.406792 1.412899 0.000000 5.025327 3.961557 2.462563 3.558959 7.327112 3.797951 2.679711 3.438475 2.179742 2.171183 1.094060 3.912743 3.445432 2.752077 6.022492 2.629050 5.848074 7.327822 7.052727 8.318739 8.213158 0.000000 2.904995 4.904594 5.825572 5.227886 5.796605 5.046220 5.786943 2.169142 3.431742 3.437487 3.912163 1.093766 2.172089 4.687775 3.190373 4.750774 3.874199 3.691733 4.790742 4.682934 5.173227 5.005742 0.000000 4.979904 2.624850 4.076215 3.163774 7.109597 6.104708 6.211245 3.444463 2.183496 3.931004 3.440879 2.173532 1.094231 2.726205 5.393928 5.425032 5.636288 6.081417 6.483332 6.898208 7.089582 4.351332 2.506142 0.000000 2.996262 7.270789 6.935865 6.377730 2.649719 2.555250 4.664782 2.996997 4.945553 3.343857 4.374326 3.793329 4.692424 6.254465 2.194029 3.467712 1.093268 3.460517 2.178801 3.933373 3.460443 5.031030 4.120980 5.521871 0.000000 2.923126 8.618831 9.212778 8.727028 5.295753 5.675406 7.214598 4.280739 6.820686 5.580228 6.726474 4.444399 5.810380 8.241988 2.179571 6.126328 3.451505 1.094165 3.886867 2.184363 3.450217 7.704234 3.757225 6.250608 4.362749 0.000000 4.986465 10.147694 10.774728 9.853550 4.586171 7.042922 8.977984 6.074110 8.371106 7.295327 8.364468 6.099021 7.319266 9.696503 3.434511 7.794127 3.935536 2.175571 3.410781 1.094717 2.173035 9.326728 5.375983 7.615592 5.028006 2.512040 0.000000 5.772935 10.290939 10.618405 9.439677 2.642651 6.752583 8.934573 6.433454 8.389786 7.360053 8.306479 6.554139 7.560906 9.594895 3.925094 7.723374 3.455062 3.459876 2.172973 2.197725 1.093454 9.138817 6.118944 7.912445 4.346785 4.369254 2.533222 0.000000 3.890226 7.939945 6.823890 7.281320 5.513015 0.995960 2.405548 3.947412 5.577689 3.270059 4.315275 5.305501 5.993394 6.778622 4.491889 1.968028 4.123213 5.796576 5.248266 6.628820 6.414671 4.376743 6.011306 7.067484 3.290149 6.342018 7.655494 7.303841 0.000000 0.4294198 0.1449522 0.1323985 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= 224 224 224 224 224 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10731 NPrTT= 55742 LenC2= 8965 LenP2D= 28592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.05D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 223 223 223 223 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1484.48088137081 -1484.45428794183 0.026593428978 -1484.72222581096 -0.267937869134 -1484.45544563522 0.266780175747 -1484.81915086641 -0.363705231195 -1484.84850160484 -0.029350738425 -1484.85090377575 -0.002402170915 -1484.85101676651 -0.000112990758 -1484.85103502857 -0.000018262056 -1484.85103722636 -0.000002197793 -1484.85114387872 -0.000106652359 -1484.85114409427 -0.000000215550 -1484.85114404557 0.000000048703 -1484.85114430760 -0.000000262035 -1484.85114432141 -0.000000013812 -1484.85114432224 -0.000000000824 -1484.85114432238 -0.000000000149 -1484.85114432238 0.000000000008 -1484.85114432 18 1.480392095226e+03 -7.044214115188e+03 2.307038780150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50825307e+00 4.01605479e-01 -2.50384679e-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 16 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.003804667 -0.034163541 -0.017560395 0.003172517 0.038087749 -0.018098389 -0.033155204 -0.027871101 -0.015193545 -0.000349752 0.000479864 0.047179680 0.000761403 0.007100202 0.047049529 0.011115838 0.015322714 0.022634050 -0.010097095 -0.023826539 -0.013697203 0.004096164 0.009233013 -0.001359236 -0.003443516 0.004161624 -0.002004725 -0.006981151 0.009520531 0.001424483 -0.010675887 -0.001430734 0.004747413 -0.003486856 0.009648374 -0.003943982 0.003383063 0.010355138 -0.005593660 0.019587753 -0.006956215 -0.008207836 0.002113029 0.008833747 0.003755542 0.005649882 -0.009532833 -0.004685707 -0.006793683 -0.004610605 0.017999723 0.003616203 -0.001048258 -0.017643821 -0.001425490 -0.006694302 -0.045197877 0.005258429 0.002047606 -0.001408221 0.012580091 0.012148019 0.007818950 -0.002473245 -0.002966538 0.003069492 0.005059695 -0.000776060 -0.002070027 -0.002931398 0.004522288 -0.000570059 -0.004631468 -0.003778581 0.002649283 -0.002599399 -0.002198755 -0.004892231 0.003706456 0.002803663 -0.002904993 0.003563361 0.003856692 0.003958727 0.001575594 -0.012267161 0.002745036 0.047179680 0.013828279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1484.87510398937 -1484.87513114589 -0.000027156514 -1484.87513083774 0.000000308147 -1484.87513135794 -0.000000520198 -1484.87513136332 -0.000000005382 -1484.87513139357 -0.000000030249 -1484.87513139425 -0.000000000683 -1484.87513139433 -0.000000000077 -1484.87513139434 -0.000000000011 -1484.87513139 9 1.478883855726e+03 -6.974809742324e+03 2.273434764315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.116977 -24.317171 -24.313613 -24.309042 -24.284329 -18.832679 -18.789415 -10.164942 -10.064349 -10.007129 -9.984182 -9.970448 -9.970064 -9.967158 -9.958858 -9.957762 -9.952075 -9.938037 -9.934595 -9.934362 -9.934005 -7.718233 -5.741880 -5.736743 -5.726689 -1.198562 -1.125024 -1.116972 -1.112808 -1.039482 -0.959424 -0.839570 -0.813604 -0.771476 -0.741617 -0.727486 -0.703512 -0.681333 -0.647807 -0.632017 -0.589924 -0.577374 -0.573306 -0.556946 -0.536600 -0.524798 -0.524630 -0.496301 -0.471930 -0.460344 -0.457426 -0.456394 -0.445657 -0.434706 -0.427137 -0.411582 -0.408520 -0.403415 -0.400918 -0.398932 -0.397107 -0.380223 -0.372844 -0.368377 -0.364840 -0.362668 -0.355608 -0.353153 -0.351181 -0.347414 -0.343375 -0.326719 -0.313681 -0.299048 -0.279673 -0.275874 -0.265542 -0.253184 -0.243363 -0.217086 -0.115101 -0.096584 -0.072838 -0.058184 -0.052821 -0.013700 -0.000514 0.019616 0.024359 0.034412 0.037381 0.054883 0.074086 0.084844 0.092311 0.110238 0.111849 0.120643 0.122162 0.131807 0.139593 0.147876 0.151306 0.168932 0.177000 0.190904 0.196940 0.214788 0.223975 0.234245 0.235474 0.239572 0.246166 0.255531 0.265897 0.276597 0.279553 0.280887 0.285314 0.300906 0.313798 0.320917 0.322045 0.327840 0.336482 0.341327 0.343878 0.348624 0.354987 0.360862 0.366665 0.370711 0.378474 0.381390 0.390815 0.394142 0.399117 0.402048 0.414485 0.417440 0.424437 0.435990 0.443101 0.452170 0.455387 0.477000 0.491152 0.498192 0.522362 0.538140 0.555334 0.573145 0.584204 0.584921 0.588044 0.601416 0.621756 0.625771 0.637311 0.674872 0.678315 0.693095 0.700035 0.722281 0.739427 0.748455 0.757664 0.766508 0.787448 0.791902 0.809871 0.824640 0.842424 0.859779 0.877350 0.889855 0.894689 0.905535 0.923200 0.925834 0.941179 0.948216 0.955272 0.969030 0.992145 0.997567 1.012412 1.018166 1.039086 1.052659 1.063808 1.086304 1.115965 1.121500 1.137486 1.162056 1.182597 1.186098 1.222576 1.309354 1.335375 1.419019 1.434373 1.547796 1.677445 1.781437 1.844724 1.915509 2.171095 5.130341 5.163245 5.230873 7.487738 22.193649 22.253803 22.379104 22.464464 22.491427 22.525935 22.533059 22.551275 22.607493 22.634974 22.648782 22.665958 22.742301 22.752419 41.423587 41.516210 52.895481 52.923245 52.978183 53.050205 191.749301 121.095954 37.166564 37.166821 37.167088 37.167924 29.116054 29.116968 15.964895 15.956189 15.957434 15.955370 15.953186 15.953279 15.956141 15.953190 15.954361 15.954274 15.956194 15.954731 15.953574 15.955261 18.392512 17.452057 17.460237 17.473260 3.296311 3.867594 3.881056 3.669197 2.511360 2.851470 1.559679 1.580381 1.804999 1.718417 1.797537 1.763184 2.012520 2.089047 2.040118 1.806147 1.686485 1.860372 1.900280 1.780131 2.688083 2.611944 1.536443 1.571373 1.667229 1.564628 1.937952 1.723031 2.259778 1.333900 1.425552 1.705974 2.047752 2.040742 2.939468 2.702873 2.058251 2.049957 3.231304 2.477902 2.114129 1.890834 3.016425 2.437633 2.322722 1.805271 2.095520 2.072677 2.326984 1.539562 1.454968 1.385059 2.324831 1.604574 1.846799 1.821113 1.666361 1.499901 1.657875 2.060557 2.171618 2.415362 2.417089 2.600313 4.118082 2.302533 2.560182 1.735600 1.652555 2.425055 1.415475 1.480392 1.755985 1.460975 1.441888 1.531845 1.920081 1.590037 1.675239 1.605420 1.405983 1.377877 2.057686 1.322994 1.330896 1.365064 1.419333 1.432584 1.388013 1.441789 1.617004 1.361523 1.590794 1.740105 1.780781 1.579253 1.685161 1.574672 1.948230 1.800904 1.491434 1.959519 1.635641 1.685427 1.649648 1.851280 2.076104 1.724452 2.163840 2.044338 2.113392 2.108028 2.212500 2.144868 2.233863 1.932421 1.884674 2.619946 1.707967 2.179452 2.268122 1.852664 1.829528 2.474408 2.488848 2.261898 3.137963 2.158996 3.188855 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22732 0.97832 1.00683 1.08151 0.86925 1.78751 1.80320 1.80441 0.21236 0.21010 0.20983 0.56360 0.76157 0.77866 0.24928 0.70316 0.71876 1.13103 0.86124 1.03078 0.91380 1.35781 1.31749 1.23265 0.46941 0.44660 0.40245 1.13103 0.86123 1.03116 0.91166 1.26358 1.26420 1.38280 0.41145 0.41694 0.48444 1.13105 0.86123 1.03168 0.91360 1.41686 1.27132 1.21588 0.50291 0.42366 0.39388 1.13099 0.86132 1.02623 0.91726 1.41866 1.40022 1.09653 0.50339 0.50349 0.34489 1.13237 0.85937 0.95363 0.89345 1.11510 1.13148 1.19762 0.33248 0.35637 0.43872 1.13256 0.85913 0.97830 0.86431 1.15617 1.12389 1.08830 0.34940 0.28508 0.38267 1.17447 0.81385 0.74320 0.63812 0.83487 0.89711 0.81874 0.09646 0.14176 0.18833 1.17428 0.81406 0.75678 0.39457 0.86399 0.91601 0.85301 -0.05544 -0.15105 0.11347 1.17433 0.81388 0.75417 0.45008 0.90777 0.87241 0.83176 -0.22085 0.01829 0.06115 1.17438 0.81389 0.75261 0.61529 0.90419 0.90538 0.80078 0.15531 0.14505 0.22867 1.17440 0.81402 0.75869 0.51243 0.90080 0.89427 0.81384 0.03276 0.01164 0.22493 1.17440 0.81401 0.75763 0.55475 0.89042 0.92809 0.78841 0.06101 0.18845 0.16381 1.17488 0.81371 0.81473 0.35660 0.85954 0.72205 0.70311 0.10512 0.09962 0.08594 1.17447 0.81401 0.74617 0.59013 0.84241 0.80786 0.90826 0.08975 0.17179 -0.00250 1.17462 0.81380 0.80333 0.28057 0.78494 0.90101 0.75691 0.09576 0.14550 0.17265 1.17433 0.81406 0.75191 0.54276 0.89104 0.83098 0.91410 0.13838 0.17921 0.08839 1.17439 0.81411 0.75226 0.54658 0.86491 0.80521 0.94421 0.02792 0.15849 0.21281 1.17455 0.81394 0.78286 0.31929 0.93152 0.87075 0.67803 -0.03579 0.10073 0.01480 1.17443 0.81417 0.75865 0.50844 0.88212 0.80389 0.91406 0.13184 0.18209 -0.00426 1.17435 0.81416 0.75156 0.55171 0.88347 0.82869 0.91708 0.16961 0.21900 0.07009 0.50645 0.19373 0.51140 0.22169 0.51039 0.21907 0.50395 0.18995 0.51286 0.22913 0.51400 0.24660 0.50876 0.22903 0.46940 0.13726 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 S F F F F O O C C C C C C C C C C C C C C H H H H H H H H 0.293271 -0.163256 -0.158481 -0.162069 -0.202968 -0.410598 -0.219795 -0.346900 0.320340 0.337018 -0.495546 -0.137773 -0.320962 0.264698 -0.142344 0.070896 -0.325162 -0.300886 0.349330 -0.165414 -0.379711 0.299815 0.266909 0.270540 0.306094 0.258011 0.239394 0.262205 0.393343 0.00000 1.74210693e+00 3.16805821e-01 -7.39516235e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4280 0.8052 -1.8797 4.8774 -132.3915 -126.3902 -126.1917 2.7606 -5.5133 -9.7368 -4.0670 1.9343 2.1328 2.7606 -5.5133 -9.7368 119.7863 31.2038 22.5603 36.5055 27.9443 -22.5481 -11.6498 -0.6477 21.2741 -8.2052 -6866.2211 -1810.2895 -1064.4260 386.6424 -78.7000 -87.8066 -51.3235 -48.2264 -21.1714 -1497.2846 -1342.7337 -437.9233 -26.5983 58.9529 18.1637 0 -1484.8751314 6.055E-9 1.869E-5 -3.0237459,1.4380826,1.5856634,2.0524261,-4.0990365,-7.2390828 C01 [X(C14H8F4O2S1)] 1.7421069 0.3168058 -0.7395162 @ 0.000002745 0.000017326 -0.000003805 0.000035464 -0.000026838 0.000046095 0.000016859 0.000015813 -0.000004975 0.000012346 0.000027525 0.000036135 0.000001928 -0.000002498 -0.000015279 0.000034592 -0.000002581 -0.000024665 -0.000005629 -0.000025273 -0.000027539 0.000015053 -0.000022700 0.000002346 -0.000027888 -0.000028119 0.000011056 -0.000015628 -0.000006431 -0.000013805 0.000042218 0.000004329 -0.000009266 0.000018044 -0.000003996 -0.000002289 -0.000014228 0.000001246 0.000018387 -0.000059705 -0.000009842 -0.000065637 -0.000025297 -0.000013658 -0.000006138 -0.000013314 0.000023228 0.000036935 -0.000003347 -0.000008515 0.000002507 0.000009011 0.000000463 0.000001513 0.000011213 0.000006788 0.000022488 0.000002921 0.000014918 -0.000024442 -0.000011735 -0.000003688 0.000016697 -0.000011736 -0.000001216 0.000001178 -0.000004528 0.000010466 -0.000000282 -0.000008512 0.000012158 -0.000008304 -0.000006714 0.000005126 0.000006886 -0.000000953 0.000008661 -0.000009419 0.000000202 0.000005115 0.000000528 0.000004461 0.000003132 0.000008161 0.000002156 -0.000000940 0.000004934 308.2072127999998 AuxInfo=1/0/N:20,21,18,13,12,11,17,9,19,15,10,8,16,14,5,2,3,4,6,7,1/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29SFFFFOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s1;;s8;s9s10;s8;s9s12;s2s3s4s9;s1;s6s7s10;s15;s15;s5s17;s18;s19s20;s11;s12;s13;s17;s18;s20;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000104529 EM64L-G09RevD.01 5-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H8F4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2072127999998 0 1 AuxInfo=1/0/N:20,21,18,13,12,11,17,9,19,15,10,8,16,14,5,2,3,4,6,7,1/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29SFFFFOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s1;;s8;s9s10;s8;s9s12;s2s3s4s9;s1;s6s7s10;s15;s15;s5s17;s18;s19s20;s11;s12;s13;s17;s18;s20;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15863.inp" -scrdir="/scratch/" chk=000104529-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 000104529 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 32 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000136 0.000033 0.157545 0.031999 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.897998e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1737.6159990880 234 548 234 80 80 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 29 29 29 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 0 308.2072127999998 AuxInfo=1/0/N:20,21,18,13,12,11,17,9,19,15,10,8,16,14,5,2,3,4,6,7,1/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29SFFFFOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s1;;s8;s9s10;s8;s9s12;s2s3s4s9;s1;s6s7s10;s15;s15;s5s17;s18;s19s20;s11;s12;s13;s17;s18;s20;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.790143 0.000000 6.852250 2.272785 0.000000 6.870527 2.262605 2.266725 0.000000 5.251291 9.075357 8.928214 7.834373 0.000000 3.141886 7.120019 6.187255 6.489119 5.009267 0.000000 4.317348 6.402074 5.057663 6.153613 7.193238 2.322812 0.000000 1.849689 5.041198 5.062931 5.037047 5.404690 2.998775 3.660840 0.000000 4.665755 2.425969 2.431055 2.432776 6.993006 4.720199 4.344664 2.827506 0.000000 2.864762 4.805449 4.212832 4.596631 5.882109 2.406414 2.442749 1.420729 2.449622 0.000000 4.168552 3.633967 2.800090 3.383927 6.694819 3.546175 2.955631 2.452772 1.406829 1.418557 0.000000 2.811051 4.236096 4.853347 4.438554 5.780360 4.331374 4.852812 1.415640 2.437629 2.451033 2.818905 0.000000 4.132399 2.879778 3.718156 3.162755 6.558678 5.040273 5.137694 2.453531 1.416472 2.836775 2.449413 1.406288 0.000000 6.167561 1.418098 1.410384 1.424465 8.104614 5.991576 5.332186 4.330552 1.503178 3.829602 2.526419 3.808456 2.518129 0.000000 1.849124 7.568054 7.753573 7.254551 3.692531 3.747258 5.557843 2.851714 5.440133 3.930783 5.126847 3.399627 4.711350 6.887435 0.000000 3.281467 6.074125 5.047477 5.704997 6.048253 1.397789 1.250793 2.588493 3.779912 1.499443 2.470329 3.861226 4.331344 4.991045 4.366284 0.000000 2.839407 7.678659 7.628439 6.944495 2.413396 3.408852 5.495983 3.253860 5.454844 3.983926 5.065119 3.846251 4.924013 6.808090 1.413817 4.273551 0.000000 2.811658 8.458155 8.909526 8.287317 4.201669 5.115122 6.887853 4.005242 6.522638 5.227745 6.376912 4.250572 5.585394 7.939223 1.414571 5.726005 2.463742 0.000000 4.128569 8.646490 8.696986 7.736737 1.408888 4.639230 6.809389 4.566301 6.543133 5.312118 6.283091 4.931045 5.924028 7.799340 2.408050 5.601274 1.404205 2.792786 0.000000 4.134969 9.360441 9.842646 8.965173 3.698457 5.995113 7.968492 5.145549 7.466590 6.303410 7.384801 5.278214 6.504078 8.811725 2.442926 6.770287 2.840828 1.414993 2.414343 0.000000 4.679706 9.456385 9.758192 8.722326 2.418211 5.816954 7.953177 5.393612 7.488319 6.356373 7.359297 5.582692 6.665157 8.759323 2.831964 6.736540 2.475655 2.458352 1.406792 1.412898 0.000000 5.025328 3.961557 2.462563 3.558959 7.327113 3.797951 2.679711 3.438475 2.179742 2.171183 1.094060 3.912743 3.445432 2.752077 6.022492 2.629050 5.848074 7.327822 7.052727 8.318740 8.213159 0.000000 2.904994 4.904594 5.825572 5.227886 5.796605 5.046220 5.786942 2.169142 3.431741 3.437487 3.912162 1.093765 2.172089 4.687775 3.190374 4.750774 3.874199 3.691733 4.790742 4.682935 5.173226 5.005742 0.000000 4.979904 2.624850 4.076216 3.163775 7.109598 6.104708 6.211246 3.444463 2.183496 3.931005 3.440880 2.173533 1.094231 2.726205 5.393929 5.425033 5.636288 6.081417 6.483333 6.898209 7.089582 4.351333 2.506143 0.000000 2.996261 7.270788 6.935864 6.377729 2.649720 2.555250 4.664781 2.996997 4.945552 3.343857 4.374325 3.793327 4.692424 6.254464 2.194029 3.467712 1.093268 3.460516 2.178801 3.933373 3.460443 5.031030 4.120979 5.521871 0.000000 2.923126 8.618831 9.212778 8.727028 5.295753 5.675406 7.214597 4.280739 6.820685 5.580228 6.726473 4.444399 5.810379 8.241988 2.179570 6.126328 3.451504 1.094165 3.886866 2.184363 3.450217 7.704234 3.757225 6.250608 4.362748 0.000000 4.986465 10.147694 10.774728 9.853550 4.586171 7.042922 8.977984 6.074110 8.371106 7.295327 8.364468 6.099021 7.319266 9.696503 3.434511 7.794127 3.935536 2.175571 3.410781 1.094717 2.173035 9.326728 5.375983 7.615592 5.028006 2.512039 0.000000 5.772934 10.290939 10.618405 9.439677 2.642650 6.752583 8.934573 6.433454 8.389785 7.360053 8.306479 6.554138 7.560906 9.594896 3.925094 7.723375 3.455061 3.459876 2.172973 2.197725 1.093455 9.138817 6.118944 7.912445 4.346785 4.369254 2.533223 0.000000 3.890226 7.939946 6.823891 7.281320 5.513015 0.995960 2.405548 3.947412 5.577689 3.270059 4.315275 5.305501 5.993394 6.778623 4.491889 1.968028 4.123213 5.796576 5.248266 6.628820 6.414671 4.376744 6.011305 7.067485 3.290150 6.342018 7.655494 7.303841 0.000000 C14H8F4O2S 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 0 308.2072127999998 AuxInfo=1/0/N:20,21,18,13,12,11,17,9,19,15,10,8,16,14,5,2,3,4,6,7,1/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:29SFFFFOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s1;;s8;s9s10;s8;s9s12;s2s3s4s9;s1;s6s7s10;s15;s15;s5s17;s18;s19s20;s11;s12;s13;s17;s18;s20;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4294198 0.1449521 0.1323985 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= 10731 NPrTT= 55742 LenC2= 8965 LenP2D= 28592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.05D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 223 223 223 223 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1484.50675238377 -1484.43756230126 0.069190082513 -1484.73628855938 -0.298726258118 -1484.56729785430 0.168990705080 -1484.84301908659 -0.275721232291 -1484.87236446023 -0.029345373643 -1484.87493434856 -0.002569888331 -1484.87516763261 -0.000233284048 -1484.87520395981 -0.000036327206 -1484.87520733856 -0.000003378742 -1484.87515617549 0.000051163065 -1484.87515640009 -0.000000224598 -1484.87515641881 -0.000000018719 -1484.87515665704 -0.000000238231 -1484.87515666398 -0.000000006936 -1484.87515666494 -0.000000000959 -1484.87515666512 -0.000000000187 -1484.87515666515 -0.000000000029 -1484.87515666517 -0.000000000020 -1484.87515667 19 1.478883694876e+03 -6.974809339527e+03 2.273434488898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676144. IVT= 186064 IEndB= 186064 NGot= 402653184 MDV= 24465861 LenX= 24465861 LenY= 24410664 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= 27495 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499010. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.37D-14 1.11D-09 XBig12= 4.60D+02 8.59D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.37D-14 1.11D-09 XBig12= 1.06D+02 2.64D+00. 87 vectors produced by pass 2 Test12= 1.37D-14 1.11D-09 XBig12= 6.86D-01 9.64D-02. 87 vectors produced by pass 3 Test12= 1.37D-14 1.11D-09 XBig12= 7.79D-04 2.63D-03. 82 vectors produced by pass 4 Test12= 1.37D-14 1.11D-09 XBig12= 2.17D-07 4.33D-05. 23 vectors produced by pass 5 Test12= 1.37D-14 1.11D-09 XBig12= 2.40D-11 7.77D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.11D-09 XBig12= 6.20D-15 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 456 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.228 21.354 160.511 8.698 8.860 139.252 408.148 55.553 320.176 30.535 17.899 290.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2090.400S Sat Aug 5 03:04:42 2017 -88.11699 -24.31717 -24.31361 -24.30904 -24.28433 -18.83268 -18.78941 -10.16494 -10.06435 -10.00713 -9.98419 -9.97046 -9.97007 -9.96715 -9.95887 -9.95777 -9.95208 -9.93803 -9.93459 -9.93436 -9.93400 -7.71824 -5.74189 -5.73675 -5.72670 -1.19856 -1.12502 -1.11697 -1.11281 -1.03948 -0.95942 -0.83958 -0.81360 -0.77148 -0.74162 -0.72749 -0.70351 -0.68134 -0.64781 -0.63202 -0.58993 -0.57738 -0.57331 -0.55695 -0.53661 -0.52480 -0.52463 -0.49630 -0.47193 -0.46034 -0.45743 -0.45639 -0.44566 -0.43470 -0.42714 -0.41158 -0.40852 -0.40341 -0.40092 -0.39893 -0.39711 -0.38023 -0.37285 -0.36838 -0.36484 -0.36267 -0.35561 -0.35315 -0.35118 -0.34741 -0.34337 -0.32672 -0.31368 -0.29905 -0.27967 -0.27588 -0.26555 -0.25318 -0.24336 -0.21709 -0.11510 -0.09658 -0.07284 -0.05818 -0.05282 -0.01370 -0.00052 0.01962 0.02436 0.03441 0.03738 0.05488 0.07408 0.08483 0.09231 0.11024 0.11185 0.12064 0.12216 0.13181 0.13959 0.14787 0.15130 0.16891 0.17699 0.19091 0.19695 0.21476 0.22395 0.23424 0.23547 0.23956 0.24618 0.25553 0.26590 0.27658 0.27955 0.28088 0.28531 0.30090 0.31379 0.32091 0.32204 0.32784 0.33648 0.34136 0.34387 0.34863 0.35500 0.36082 0.36666 0.37066 0.37848 0.38139 0.39083 0.39414 0.39913 0.40204 0.41448 0.41744 0.42441 0.43598 0.44309 0.45217 0.45539 0.47700 0.49115 0.49820 0.52235 0.53813 0.55533 0.57315 0.58419 0.58492 0.58804 0.60140 0.62174 0.62578 0.63732 0.67487 0.67830 0.69310 0.70005 0.72228 0.73943 0.74846 0.75766 0.76651 0.78746 0.79190 0.80988 0.82464 0.84243 0.85978 0.87735 0.88986 0.89469 0.90553 0.92320 0.92585 0.94118 0.94822 0.95529 0.96903 0.99213 0.99756 1.01240 1.01818 1.03909 1.05267 1.06382 1.08630 1.11597 1.12152 1.13747 1.16206 1.18260 1.18610 1.22258 1.30935 1.33538 1.41901 1.43437 1.54781 1.67745 1.78143 1.84471 1.91551 2.17109 5.13034 5.16323 5.23086 7.48773 22.19364 22.25380 22.37910 22.46446 22.49143 22.52593 22.53306 22.55127 22.60750 22.63497 22.64878 22.66595 22.74230 22.75241 41.42359 41.51621 52.89548 52.92325 52.97818 53.05021 191.74929 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 S F F F F O O C C C C C C C C C C C C C C H H H H H H H H 0.293231 -0.163257 -0.158478 -0.162072 -0.202968 -0.410590 -0.219790 -0.346865 0.320272 0.337007 -0.495515 -0.137847 -0.321000 0.264767 -0.142329 0.070928 -0.325198 -0.300878 0.349322 -0.165430 -0.379692 0.299822 0.266936 0.270551 0.306099 0.258022 0.239403 0.262204 0.393344 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S F F F F O O C C C C C C C C C C C C C C 0.293231 -0.163257 -0.158478 -0.162072 -0.202968 -0.017246 -0.219790 -0.346865 0.320272 0.337007 -0.195694 0.129090 -0.050448 0.264767 -0.142329 0.070928 -0.019099 -0.042856 0.349322 0.073973 -0.117488 0.00000 -1.72633809e+00 -4.31176755e-01 -7.18616254e-01 2.39228493e+02 2.13539640e+01 1.60510742e+02 8.69831397e+00 8.86017650e+00 1.39252321e+02 -4.9596 -2.4294 -0.0012 -0.0011 -0.0011 4.9188 8.0297 19.4378 25.2953 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.1172 19.3684 25.2694 31.0427 49.0406 78.4460 118.6123 121.2870 150.0875 178.1120 199.3012 218.9997 228.8959 258.5200 287.9236 319.1485 354.4009 376.4138 380.6097 405.0007 414.9163 442.7142 458.7934 488.6112 500.7200 504.0277 533.1603 567.1735 572.0649 603.1986 624.3920 643.4071 660.0937 679.8370 690.8469 713.5465 766.0071 786.4406 817.8888 837.4189 846.1407 881.5720 895.5837 934.8157 971.6144 976.7727 983.4396 990.5766 1006.2976 1028.6231 1030.3341 1057.4759 1070.7055 1088.5378 1138.7684 1164.0320 1169.3520 1188.5996 1255.4846 1270.9398 1279.1698 1314.7114 1375.9455 1379.8314 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