Gaussian 09 GINC-KIMIK2063 CBGUSER 000257809 EM64L-G09RevD.01 22-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 331.1366127999998 0 1 AuxInfo=1/0/N:17,18,15,16,11,13,12,14,9,10,1,2,5,7,6,8,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClSSFFFFC3C3C3C3C3C3CCCCHHHHHHHH/rB:;;;;;;;s3;s4;s5s9;s6s10s11;s7s9;s8s10s13;s3;s4;s1s15;s2s16;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21992.inp" -scrdir="/scratch/" chk=000257809.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257809 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 35 35 32 32 19 19 19 19 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 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 3 3 0 0 1 1 1 1 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 (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 1 2 3 3 4 4 5 6 7 8 9 9 10 10 11 13 15 15 15 16 16 16 17 17 18 18 17 18 9 15 10 16 11 12 13 14 11 13 12 14 12 14 17 19 20 18 21 22 23 24 25 26 1.7987 1.7987 1.7482 1.8172 1.7482 1.8172 1.3255 1.3255 1.3255 1.3254 1.3973 1.3975 1.3975 1.3973 1.4063 1.4063 1.5105 1.1136 1.1082 1.5105 1.1136 1.1082 1.1087 1.1072 1.1087 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 3 3 11 4 4 12 5 5 9 6 6 10 7 7 9 8 8 10 3 3 3 17 17 19 4 4 4 18 18 21 1 1 1 15 15 23 2 2 2 16 16 25 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 11 13 13 12 14 14 9 12 12 10 11 11 9 14 14 10 13 13 17 19 20 19 20 20 18 21 22 21 22 22 15 23 24 23 24 24 16 25 26 25 26 26 103.3741 103.3735 121.2448 119.5883 118.9995 119.5888 121.2443 118.9996 118.7736 120.742 120.4843 118.6959 120.79 120.5137 118.6959 120.7899 120.5137 118.7734 120.7423 120.4842 109.4338 106.0863 111.9371 111.6599 111.9704 105.567 109.4343 106.0862 111.9365 111.6599 111.9706 105.567 108.0253 107.2411 107.0909 112.8872 113.0114 108.273 108.0254 107.241 107.0908 112.8873 113.0114 108.273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 16 16 10 10 10 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 5 5 9 9 7 7 9 9 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 15 15 15 10 10 16 16 16 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 13 17 19 20 12 14 18 21 22 5 12 5 12 7 14 7 14 6 11 6 11 8 13 8 13 6 10 6 10 8 10 8 10 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 -78.5714 106.1773 -80.1597 159.2371 44.5763 106.1871 -78.5615 -80.1614 159.2353 44.5749 4.3245 -175.7688 179.6032 -0.4901 -4.5432 175.2174 -179.9016 -0.1409 -4.5419 175.2173 -179.9002 -0.141 4.3262 -175.7687 179.6049 -0.49 0.2969 -179.4572 -179.608 0.6378 0.2966 -179.6067 -179.4591 0.6377 -176.4949 -58.09 65.2121 -59.3485 59.0564 -177.6415 58.7885 177.1934 -59.5045 -176.4941 -58.0892 65.2131 -59.3475 59.0573 -177.6404 58.7895 177.1944 -59.5033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 156 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 26 26 26 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= 9870 NPrTT= 47984 LenC2= 8044 LenP2D= 24607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.72D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00244 0.00609 0.00627 0.01054 0.01130 0.01934 0.01970 0.02040 0.02052 0.02081 0.02085 0.02096 0.02099 0.02819 0.04899 0.05020 0.05190 0.05503 0.05566 0.05580 0.05989 0.06001 0.11326 0.11388 0.13362 0.13651 0.15739 0.15998 0.16000 0.16000 0.18596 0.19590 0.22011 0.22241 0.22259 0.23136 0.24596 0.24806 0.24918 0.24990 0.25000 0.25000 0.25002 0.25021 0.25057 0.25280 0.25779 0.26219 0.26396 0.30658 0.30954 0.31303 0.32221 0.32229 0.32524 0.32733 0.32762 0.32792 0.32896 0.32901 0.35097 0.41317 0.42580 0.44525 0.45632 0.47158 0.48342 0.55492 0.60086 0.60587 0.60593 RFO step: Lambda=-3.48307148D-08. 1 2 0.00136794 0.00000094 0.00000065 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 3.58580 3.58579 3.44988 3.61407 3.44987 3.61407 2.63705 2.63042 2.63042 2.63705 2.66991 2.67224 2.67225 2.66991 2.66041 2.66042 2.87700 2.08271 2.07679 2.87700 2.08271 2.07679 2.07676 2.07845 2.07676 2.07845 1.76008 1.76007 2.14484 2.09973 2.03605 2.09973 2.14484 2.03605 2.08805 2.06744 2.12768 2.09395 2.07003 2.11919 2.09395 2.07003 2.11919 2.08805 2.06744 2.12768 1.91699 1.81335 1.89710 1.95259 1.97077 1.90582 1.91700 1.81333 1.89710 1.95259 1.97078 1.90583 1.89388 1.84740 1.84146 1.96883 1.97004 1.93298 1.89388 1.84740 1.84146 1.96883 1.97004 1.93298 -1.05457 2.16655 -1.31294 2.87898 0.85114 2.16669 -1.05443 -1.31328 2.87866 0.85081 0.05955 -3.08646 3.12432 -0.02168 -0.07564 3.06237 3.14067 -0.00451 -0.07564 3.06237 3.14067 -0.00452 0.05957 -3.08645 3.12435 -0.02167 0.01888 -3.11917 -3.11836 0.02678 0.01886 -3.11836 -3.11920 0.02677 -3.13116 -1.09002 1.11750 -1.12696 0.91418 3.12170 1.03149 3.07263 -1.00304 -3.13115 -1.09001 1.11751 -1.12696 0.91418 3.12170 1.03149 3.07263 -1.00304 -0.00003 -0.00003 0.00000 -0.00004 0.00000 -0.00004 0.00007 0.00002 0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00013 -0.00007 -0.00009 -0.00009 -0.00007 -0.00008 -0.00014 -0.00004 -0.00004 -0.00002 0.00001 0.00006 -0.00004 0.00000 -0.00002 -0.00005 0.00004 0.00000 -0.00002 -0.00005 0.00004 0.00001 0.00001 0.00006 -0.00005 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00013 -0.00013 -0.00002 -0.00020 -0.00001 -0.00020 0.00011 0.00003 0.00003 0.00011 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00010 0.00000 0.00000 0.00010 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00005 0.00002 -0.00007 0.00000 0.00007 -0.00007 -0.00004 -0.00003 0.00007 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00007 0.00005 0.00005 0.00007 -0.00010 -0.00005 0.00000 0.00003 0.00007 0.00007 -0.00009 -0.00006 -0.00001 0.00002 0.00005 0.00006 -0.00007 -0.00004 0.00000 0.00002 0.00005 0.00006 -0.00006 -0.00004 0.00000 0.00033 0.00030 -0.00166 -0.00159 -0.00164 0.00012 0.00014 -0.00090 -0.00085 -0.00090 0.00002 0.00001 0.00005 0.00004 0.00007 -0.00001 0.00003 -0.00005 0.00005 -0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00007 -0.00001 -0.00006 -0.00001 -0.00004 -0.00006 0.00003 0.00001 0.00021 0.00024 0.00015 0.00024 0.00027 0.00018 0.00011 0.00015 0.00005 0.00020 0.00023 0.00013 0.00025 0.00029 0.00019 0.00012 0.00016 0.00006 -0.00012 -0.00012 -0.00002 -0.00019 -0.00002 -0.00018 0.00009 0.00002 0.00002 0.00009 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00009 0.00000 0.00001 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00002 -0.00006 0.00000 0.00005 -0.00006 -0.00004 -0.00002 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00006 0.00005 0.00003 0.00007 -0.00009 -0.00004 -0.00001 0.00004 0.00005 0.00007 -0.00008 -0.00005 -0.00002 0.00003 0.00005 0.00005 -0.00007 -0.00004 -0.00001 0.00002 0.00005 0.00005 -0.00006 -0.00004 -0.00001 0.00020 0.00023 -0.00175 -0.00168 -0.00171 0.00003 -0.00001 -0.00093 -0.00089 -0.00092 0.00003 0.00007 0.00001 0.00005 0.00005 -0.00006 0.00007 -0.00004 0.00004 -0.00006 0.00007 -0.00003 -0.00001 0.00007 -0.00004 0.00003 -0.00007 0.00003 -0.00011 -0.00001 -0.00004 -0.00011 0.00008 0.00001 0.00020 0.00024 0.00014 0.00021 0.00025 0.00015 0.00010 0.00014 0.00004 0.00019 0.00023 0.00013 0.00023 0.00027 0.00017 0.00010 0.00014 0.00005 3.58568 3.58568 3.44986 3.61389 3.44986 3.61389 2.63714 2.63044 2.63044 2.63714 2.66990 2.67226 2.67226 2.66990 2.66040 2.66040 2.87709 2.08271 2.07680 2.87709 2.08271 2.07680 2.07676 2.07846 2.07676 2.07846 1.76006 1.76008 2.14487 2.09975 2.03600 2.09973 2.14489 2.03600 2.08802 2.06742 2.12774 2.09396 2.07002 2.11920 2.09397 2.07002 2.11919 2.08802 2.06741 2.12774 1.91704 1.81337 1.89717 1.95250 1.97073 1.90581 1.91704 1.81339 1.89717 1.95251 1.97073 1.90581 1.89391 1.84745 1.84151 1.96876 1.97000 1.93297 1.89391 1.84745 1.84151 1.96876 1.97000 1.93296 -1.05436 2.16678 -1.31469 2.87730 0.84942 2.16672 -1.05444 -1.31421 2.87777 0.84988 0.05958 -3.08639 3.12433 -0.02163 -0.07559 3.06231 3.14074 -0.00455 -0.07560 3.06231 3.14074 -0.00454 0.05956 -3.08638 3.12431 -0.02164 0.01881 -3.11915 -3.11846 0.02677 0.01882 -3.11846 -3.11912 0.02677 -3.13097 -1.08978 1.11764 -1.12675 0.91443 3.12185 1.03158 3.07276 -1.00300 -3.13097 -1.08979 1.11764 -1.12674 0.91444 3.12187 1.03159 3.07277 -1.00299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.006493 0.001368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.882189e-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 1 2 3 3 4 4 5 6 7 8 9 9 10 10 11 13 15 15 15 16 16 16 17 17 18 18 17 18 9 15 10 16 11 12 13 14 11 13 12 14 12 14 17 19 20 18 21 22 23 24 25 26 1.8975 1.8975 1.8256 1.9125 1.8256 1.9125 1.3955 1.392 1.392 1.3955 1.4129 1.4141 1.4141 1.4129 1.4078 1.4078 1.5224 1.1021 1.099 1.5224 1.1021 1.099 1.099 1.0999 1.099 1.0999 -DE/DX = 0.0|-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 = 0.0001|-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 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 9 10 3 3 11 4 4 12 5 5 9 6 6 10 7 7 9 8 8 10 3 3 3 17 17 19 4 4 4 18 18 21 1 1 1 15 15 23 2 2 2 16 16 25 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 11 13 13 12 14 14 9 12 12 10 11 11 9 14 14 10 13 13 17 19 20 19 20 20 18 21 22 21 22 22 15 23 24 23 24 24 16 25 26 25 26 26 100.8452 100.8448 122.89 120.3057 116.6573 120.3057 122.89 116.6573 119.6366 118.4557 121.9072 119.9748 118.6041 121.4208 119.9747 118.6041 121.4209 119.6365 118.4558 121.9073 109.8354 103.8971 108.6959 111.8753 112.917 109.1956 109.8359 103.8964 108.696 111.8749 112.9172 109.1959 108.5115 105.848 105.5078 112.8055 112.8749 110.7514 108.5116 105.8481 105.5077 112.8054 112.8749 110.7514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 9 16 16 10 10 10 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 5 5 9 9 7 7 9 9 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 9 15 15 15 10 10 16 16 16 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 11 13 17 19 20 12 14 18 21 22 5 12 5 12 7 14 7 14 6 11 6 11 8 13 8 13 6 10 6 10 8 10 8 10 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 -60.4222 124.1343 -75.2261 164.9536 48.7664 124.1419 -60.4143 -75.2455 164.9348 48.7476 3.4118 -176.8409 179.0104 -1.2423 -4.3338 175.4611 179.9469 -0.2582 -4.3336 175.4608 179.9469 -0.2587 3.4131 -176.8406 179.0119 -1.2418 1.0816 -178.7155 -178.6686 1.5343 1.0806 -178.6686 -178.717 1.5337 -179.4024 -62.4538 64.0279 -64.57 52.3787 178.8604 59.0998 176.0485 -57.4698 -179.4019 -62.4532 64.0285 -64.5702 52.3785 178.8602 59.0998 176.0486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.1366127999998 AuxInfo=1/0/N:17,18,15,16,11,13,12,14,9,10,1,2,5,7,6,8,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClSSFFFFC3C3C3C3C3C3CCCCHHHHHHHH/rB:;;;;;;;s3;s4;s5s9;s6s10s11;s7s9;s8s10s13;s3;s4;s1s15;s2s16;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.555930 0.000000 4.341820 8.524526 0.000000 8.524492 4.341827 6.313043 0.000000 5.696933 7.226430 2.962512 5.095869 0.000000 7.471803 5.341846 5.120249 2.921057 2.762365 0.000000 5.341478 7.471576 2.921046 5.120239 4.685894 5.439124 0.000000 7.226135 5.696602 5.095864 2.962493 5.439758 4.685890 2.762367 0.000000 4.978278 6.988954 1.748242 4.570400 2.343516 3.645953 2.342805 3.646023 0.000000 6.988923 4.978293 4.570399 1.748242 3.646022 2.342805 3.645950 2.343511 2.824756 0.000000 5.637454 6.467899 2.746410 4.037241 1.325450 2.375501 3.610870 4.114366 1.397258 2.434443 0.000000 6.610954 5.458862 4.052292 2.724351 2.374915 1.325475 4.113672 3.611495 2.433877 1.397499 1.406321 0.000000 5.458675 6.610842 2.724344 4.052285 3.611497 4.113672 1.325475 2.374917 1.397498 2.433876 2.408037 2.788236 0.000000 6.467729 5.637309 4.037236 2.746401 4.114366 3.610870 2.375500 1.325450 2.434443 1.397256 2.788966 2.408038 1.406321 0.000000 2.682957 8.340858 1.817220 7.067821 3.414609 5.659506 3.910870 5.982319 2.797918 5.359257 3.476648 4.739931 3.737824 4.939132 0.000000 8.340795 2.682960 7.067800 1.817219 5.982436 3.911062 5.659350 3.414359 5.359241 2.797907 4.939195 3.737914 4.739834 3.476524 7.438548 0.000000 1.798703 8.137508 2.722191 7.292662 4.595939 6.404503 3.635130 5.770487 3.393339 5.653101 4.315926 5.363856 3.818963 4.979500 1.510468 7.381961 0.000000 8.137511 1.798703 7.292701 2.722201 5.770720 3.635460 6.404352 4.595693 5.653135 3.393357 4.979643 3.819132 5.363782 4.315818 7.382027 1.510471 7.426405 0.000000 2.886628 9.377451 2.379891 8.092408 4.000904 6.493227 4.806726 7.026725 3.720607 6.375505 4.323792 5.658542 4.728609 5.977034 1.113612 8.522479 2.182507 8.419602 0.000000 2.884194 7.713759 2.456639 6.731645 2.870712 5.040772 4.450002 6.093085 2.899166 5.102863 3.132041 4.308298 3.970990 4.957376 1.108197 7.026021 2.182226 6.767612 1.769353 0.000000 9.377370 2.886623 8.092373 2.379889 7.026825 4.806895 6.493063 4.000661 6.375478 3.720591 5.977082 4.728682 5.658440 4.323671 8.522467 1.113612 8.419517 2.182509 9.611268 8.134174 0.000000 7.713648 2.884212 6.731577 2.456632 6.093189 4.450182 5.040535 2.870351 5.102808 2.899133 4.957416 3.971063 4.308141 3.131855 7.025969 1.108198 6.767499 2.182233 8.134127 6.718998 1.769354 0.000000 2.376310 8.967265 2.934826 7.886893 5.344953 7.201337 3.575331 6.019476 3.871330 6.236089 4.999136 6.071412 4.110881 5.369083 2.193967 8.046836 1.108746 8.249147 2.561757 3.122287 9.040608 7.365103 0.000000 2.373158 7.179159 3.000463 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22405 0.97378 1.01215 1.08170 0.92332 1.80076 1.80114 1.78655 0.22767 0.22760 0.22857 0.89624 0.90125 0.71807 0.91677 0.93432 0.61491 0.74382 1.22405 0.97378 1.01215 1.08170 0.92332 1.80076 1.80114 1.78655 0.22767 0.22760 0.22857 0.89627 0.90127 0.71801 0.91682 0.93437 0.61480 0.74102 1.22738 0.97736 1.00762 1.07666 0.85473 1.78986 1.81215 1.79543 0.21235 0.20810 0.21131 0.59146 0.88477 0.66317 0.26790 0.82834 0.50237 0.74102 1.22738 0.97736 1.00762 1.07666 0.85473 1.78986 1.81215 1.79543 0.21235 0.20810 0.21131 0.59147 0.88479 0.66314 0.26795 0.82840 0.50227 1.13093 0.86132 1.02766 0.90558 1.36814 1.18124 1.39432 0.44005 0.33014 0.48399 1.13093 0.86132 1.02804 0.90468 1.32531 1.22392 1.39414 0.41551 0.35260 0.48436 1.13093 0.86132 1.02804 0.90468 1.32531 1.22392 1.39414 0.41552 0.35260 0.48435 1.13093 0.86132 1.02766 0.90558 1.36814 1.18124 1.39432 0.44005 0.33014 0.48399 1.17419 0.81402 0.72736 0.66972 0.89220 0.92078 0.85646 0.02224 0.40537 0.29214 1.17419 0.81402 0.72736 0.66972 0.89220 0.92078 0.85646 0.02223 0.40536 0.29212 1.17429 0.81393 0.77290 0.24119 0.90708 0.77265 0.88295 -0.17618 0.04212 0.17627 1.17430 0.81392 0.77246 0.25114 0.87417 0.80683 0.88185 -0.14195 0.03221 0.18331 1.17430 0.81392 0.77246 0.25114 0.87417 0.80683 0.88185 -0.14199 0.03221 0.18332 1.17429 0.81393 0.77290 0.24118 0.90708 0.77264 0.88296 -0.17619 0.04211 0.17626 1.17430 0.81418 0.72136 0.75688 0.95173 0.90966 0.80858 0.27463 0.15080 0.09498 1.17430 0.81418 0.72136 0.75689 0.95175 0.90966 0.80856 0.27465 0.15078 0.09498 1.17439 0.81413 0.73462 0.73770 0.95400 0.91893 0.75256 0.25219 0.13556 0.07150 1.17439 0.81413 0.73462 0.73770 0.95403 0.91894 0.75253 0.25221 0.13554 0.07149 0.50127 0.20622 0.50340 0.20393 0.50127 0.20622 0.50340 0.20393 0.50480 0.21248 0.50841 0.21809 0.50480 0.21248 0.50841 0.21809 0.0002 -0.0001 -0.6211 0.6211 -132.3824 -137.3625 -145.4303 -1.3801 0.0014 0.0001 6.0094 1.0293 -7.0386 -1.3801 0.0014 0.0001 -0.0017 -0.0015 -236.9088 -0.0061 -0.0060 -98.4339 -0.0057 -0.0127 -46.3280 -2.9214 -6908.5312 -1143.4382 -2553.3854 -22.3003 -0.1425 26.5929 -0.0064 -0.3065 -0.0382 -1327.3496 -1880.7070 -578.8974 -0.0417 -0.0768 -1.4672 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 0 331.1366127999998 AuxInfo=1/0/N:17,18,15,16,11,13,12,14,9,10,1,2,5,7,6,8,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClSSFFFFC3C3C3C3C3C3CCCCHHHHHHHH/rB:;;;;;;;s3;s4;s5s9;s6s10s11;s7s9;s8s10s13;s3;s4;s1s15;s2s16;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.353211 0.000000 4.543354 8.549577 0.000000 8.549245 4.543358 6.536850 0.000000 5.190364 7.733671 3.111830 5.216987 0.000000 6.966788 6.108915 5.253869 3.055080 2.739248 0.000000 6.108595 6.966922 3.055080 5.253865 4.854990 5.575371 0.000000 7.733248 5.190282 5.216991 3.111824 5.572481 4.854988 2.739251 0.000000 5.073692 7.001992 1.825596 4.715491 2.427629 3.717610 2.429824 3.717181 0.000000 7.001695 5.073851 4.715493 1.825595 3.717180 2.429825 3.717609 2.427626 2.891973 0.000000 5.386316 6.758068 2.851357 4.137984 1.395466 2.407469 3.690476 4.177499 1.412856 2.461165 0.000000 6.341778 5.850358 4.165187 2.817415 2.408625 1.391957 4.183764 3.691423 2.465921 1.414092 1.407831 0.000000 5.850072 6.341969 2.817416 4.165184 3.691424 4.183764 1.391957 2.408627 1.414091 2.465921 2.405940 2.792366 0.000000 6.757727 5.386422 4.137986 2.851353 4.177498 3.690476 2.407469 1.395467 2.461165 1.412854 2.782585 2.405940 1.407831 0.000000 2.784391 8.498454 1.912486 7.238242 3.164757 5.508472 4.377082 6.307577 2.881713 5.471023 3.384365 4.684287 3.999548 5.152625 0.000000 8.498087 2.784391 7.238224 1.912484 6.307652 4.377195 5.508360 3.164559 5.471007 2.881702 5.152662 3.999601 4.684217 3.384271 7.719199 0.000000 1.897521 7.802646 2.819823 7.354099 4.192495 6.052208 4.273102 6.154400 3.412239 5.662206 4.071203 5.142122 4.117394 5.192485 1.522445 7.449379 0.000000 7.802669 1.897521 7.354498 2.819830 6.154842 4.273435 6.052460 4.192543 5.662582 3.412482 5.192885 4.117742 5.142418 4.071417 7.449806 1.522445 7.063158 0.000000 3.021944 9.582269 2.425856 8.275095 3.883342 6.422280 5.161662 7.285207 3.797141 6.495719 4.307141 5.660028 4.927556 6.149810 1.102124 8.811659 2.186976 8.548236 0.000000 2.984723 8.249063 2.492555 6.864156 2.399989 4.781266 4.890085 6.427777 2.939553 5.183421 2.947260 4.184753 4.207027 5.156598 1.098991 7.453164 2.197422 7.076258 1.794142 0.000000 9.581934 3.021943 8.274997 2.425844 7.285301 5.161854 6.422005 3.882951 6.495634 3.797082 6.149831 4.927616 5.659839 4.306926 8.811644 1.102124 8.547792 2.186972 9.901468 8.533671 0.000000 8.248389 2.984727 6.863893 2.492555 6.427605 4.890007 4.780971 2.399694 5.183171 2.939385 5.156400 4.206875 4.184477 2.946998 7.452863 1.098992 7.075547 2.197425 8.533349 7.343238 1.794146 0.000000 2.438704 8.339986 3.053411 7.997558 5.077467 6.952824 4.217889 6.396839 3.926138 6.287606 4.841923 5.926145 4.418101 5.598006 2.196042 8.009708 1.098973 7.731903 2.524375 3.121549 9.091181 7.504261 0.000000 2.434403 6.710091 3.069376 6.466935 4.046298 5.444081 3.792433 5.314786 3.043274 4.856410 3.644982 4.492577 3.514516 4.404694 2.197583 6.418798 1.099871 6.009363 3.117372 2.569612 7.513066 6.041357 1.809419 0.000000 8.340300 2.438705 7.998130 3.053414 6.397514 4.218441 6.953147 5.077510 6.288132 3.926463 5.598592 4.418618 5.926532 4.842189 8.010385 2.196041 7.732139 1.098973 9.091913 7.505235 2.524368 3.121551 8.490871 6.718981 0.000000 6.710139 2.434401 6.467504 3.069390 5.315266 3.792681 5.444583 4.046575 4.856955 3.043615 4.405187 3.514907 4.493091 3.645396 6.419324 2.197583 6.009475 1.099870 7.513600 6.042116 3.117368 2.569615 6.718903 4.965621 1.809419 0.000000 0.3177944 0.1478176 0.1299390 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= 202 202 202 202 202 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9870 NPrTT= 47984 LenC2= 7995 LenP2D= 24329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.93D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 201 201 201 201 201 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2500.06530971919 -2500.10121713977 -0.035907420581 -2500.19476101878 -0.093543879007 -2500.21478732222 -0.020026303443 -2500.21871605887 -0.003928736644 -2500.21907678189 -0.000360723023 -2500.21909911806 -0.000022336167 -2500.21910018204 -0.000001063984 -2500.21935958434 -0.000259402297 -2500.21935989803 -0.000000313688 -2500.21935986833 0.000000029700 -2500.21935991717 -0.000000048845 -2500.21935991795 -0.000000000778 -2500.21935991801 -0.000000000061 -2500.21935991800 0.000000000014 -2500.21935992 15 2.493540378786e+03 -9.687493278416e+03 2.811848607247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956341. IVT= 177290 IEndB= 177290 NGot= 402653184 MDV= 61701224 LenX= 61701224 LenY= 61648799 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.09744815e-05 -2.92594267e-05 -2.44367230e-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 17 17 16 16 9 9 9 9 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011620892 0.006963243 0.034304522 0.011614537 -0.006956330 0.034307690 -0.031621630 -0.000733844 -0.035064853 0.031626932 0.000728824 -0.035056934 -0.020292516 0.052240469 0.000266159 0.026245743 0.049384363 0.000616675 -0.026245792 -0.049385103 0.000633204 0.020293402 -0.052242167 0.000290292 0.017035595 -0.000967474 0.004040133 -0.017035300 0.000969026 0.004036496 0.026641948 -0.036408351 0.000556814 -0.031801847 -0.031681358 -0.000669346 0.031804064 0.031680152 -0.000674934 -0.026645410 0.036409935 0.000538818 -0.008475413 0.017322898 0.016997158 0.008471336 -0.017320049 0.017003064 0.007157406 -0.018941861 -0.015331888 -0.007154974 0.018937545 -0.015338279 0.004425176 -0.005061161 -0.000129106 0.000534720 -0.003824690 -0.002294194 -0.004424759 0.005061470 -0.000130527 -0.000533095 0.003824997 -0.002294719 0.003060185 0.005159658 -0.000775412 -0.002392460 0.002761389 -0.002528541 -0.003059792 -0.005159455 -0.000775175 0.002392835 -0.002762128 -0.002527119 0.052242167 0.020029333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2500.25470523710 -2500.25477058065 -0.000065343546 -2500.25477030934 0.000000271309 -2500.25477136403 -0.000001054691 -2500.25503585118 -0.000264487152 -2500.25503618050 -0.000000329317 -2500.25503612281 0.000000057689 -2500.25503622541 -0.000000102603 -2500.25503622841 -0.000000002992 -2500.25503622873 -0.000000000325 -2500.25503622879 -0.000000000063 -2500.25503622876 0.000000000029 -2500.25503623 12 2.491992412176e+03 -9.601240705811e+03 2.769718065091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956341. IVT= 177290 IEndB= 177290 NGot= 402653184 MDV= 61701224 LenX= 61701224 LenY= 61648799 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.79187 0.37754 0.06172 -0.02605 0.12993 0.02643 0.01040 0.01060 0.02040 -0.08603 -0.04603 0.05159 -0.12226 -0.12981 0.02403 -0.00726 0.05699 -0.05275 0.02292 0.08002 -0.01161 -0.00724 -0.03019 -0.01160 -0.10518 -0.10915 -0.05928 -0.02002 -0.04683 -0.06341 -0.04809 0.01490 0.00195 0.01108 0.00124 -0.00310 0.00490 0.01566 -0.00092 -0.00326 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 S 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 S 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22403 0.97407 1.01235 1.08325 0.92891 1.80106 1.79716 1.78897 0.22792 0.22817 0.22889 0.89678 0.84764 0.74212 0.94120 0.86596 0.72122 0.74384 1.22403 0.97407 1.01235 1.08325 0.92890 1.80106 1.79716 1.78896 0.22792 0.22817 0.22889 0.89681 0.84768 0.74205 0.94125 0.86602 0.72111 0.74109 1.22728 0.97876 1.00691 1.08794 0.86987 1.78775 1.80813 1.79805 0.21287 0.20901 0.21122 0.55989 0.82904 0.69066 0.29257 0.76560 0.62419 0.74109 1.22728 0.97876 1.00691 1.08794 0.86987 1.78775 1.80813 1.79804 0.21287 0.20901 0.21122 0.55990 0.82908 0.69061 0.29262 0.76567 0.62408 1.13100 0.86128 1.02928 0.91793 1.32484 1.19026 1.39757 0.43805 0.37149 0.49599 1.13101 0.86127 1.03094 0.91406 1.37554 1.13812 1.39792 0.45535 0.34575 0.49430 1.13101 0.86127 1.03094 0.91406 1.37554 1.13812 1.39792 0.45535 0.34575 0.49430 1.13100 0.86128 1.02928 0.91793 1.32483 1.19026 1.39758 0.43805 0.37149 0.49599 1.17430 0.81408 0.72353 0.70357 0.86999 0.90130 0.84058 0.03922 0.27353 0.29270 1.17430 0.81408 0.72353 0.70357 0.86999 0.90130 0.84059 0.03921 0.27355 0.29267 1.17439 0.81396 0.76912 0.31073 0.86164 0.77683 0.88189 -0.16011 -0.00291 0.18691 1.17439 0.81395 0.76829 0.32487 0.89844 0.74484 0.87744 -0.10908 0.03860 0.18821 1.17439 0.81395 0.76829 0.32486 0.89844 0.74484 0.87743 -0.10910 0.03860 0.18821 1.17439 0.81396 0.76912 0.31073 0.86164 0.77682 0.88190 -0.16012 -0.00291 0.18691 1.17438 0.81418 0.72386 0.76373 0.94713 0.90498 0.77837 0.25522 0.18399 0.07102 1.17438 0.81418 0.72386 0.76373 0.94716 0.90498 0.77834 0.25524 0.18395 0.07104 1.17449 0.81413 0.73738 0.74235 0.95412 0.88344 0.74068 0.23819 0.16682 0.05868 1.17449 0.81413 0.73738 0.74235 0.95416 0.88345 0.74063 0.23822 0.16679 0.05868 0.50618 0.20718 0.50562 0.18916 0.50619 0.20718 0.50562 0.18916 0.50819 0.20902 0.50996 0.21610 0.50819 0.20903 0.50996 0.21610 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 Cl Cl S S F F F F C C C C C C C C C C H H H H H H H H -0.053516 -0.053514 0.299184 0.299179 -0.157693 -0.144245 -0.144244 -0.157698 -0.632797 -0.632768 0.387554 0.280052 0.280082 0.387563 -0.616867 -0.616869 -0.510282 -0.510280 0.286632 0.305225 0.286631 0.305228 0.282789 0.273934 0.282785 0.273934 0.00000 5.50965670e-05 -3.99667943e-05 -3.76549067e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0001 -0.9571 0.9571 -127.3878 -142.1598 -146.7444 2.8864 0.0008 0.0005 11.3762 -3.3958 -7.9804 2.8864 0.0008 0.0005 -0.0046 -0.0016 -242.2061 -0.0003 -0.0072 -98.6532 -0.0116 -0.0079 -49.2207 19.4122 -6640.1241 -1276.2370 -2800.9542 304.5590 -0.2609 250.1293 -0.0153 -0.4413 -0.0252 -1362.4176 -1888.0467 -633.6853 -0.0352 -0.0991 148.1997 0 -2500.2550362 7.693E-9 2.668E-5 8.4579472,-2.5247272,-5.93322,2.1459549,0.0006089,0.0003621 C01 [X(C10H8Cl2F4S2)] 0.0000551 -0.00004 -0.3765491 @ 0.000008195 -0.000008891 -0.000021929 -0.000007826 0.000008758 -0.000022095 -0.000015221 0.000013942 0.000033936 0.000012404 -0.000014599 0.000034947 -0.000030671 0.000057596 -0.000006515 0.000012434 0.000020665 -0.000003675 -0.000011847 -0.000020678 -0.000003583 0.000029885 -0.000059123 -0.000008303 -0.000021573 0.000020231 -0.000002622 0.000022149 -0.000017557 -0.000001969 0.000060253 -0.000073740 0.000006808 -0.000020579 -0.000019138 0.000001172 0.000020680 0.000018650 0.000002163 -0.000062366 0.000073622 0.000007037 0.000019057 -0.000003127 -0.000072500 -0.000014192 0.000003063 -0.000072660 -0.000013928 0.000008395 0.000061281 0.000011495 -0.000007859 0.000060008 0.000000411 0.000003710 0.000007051 0.000001424 0.000002969 0.000007948 -0.000000447 -0.000005527 0.000008671 0.000000724 -0.000001710 0.000007745 -0.000000201 0.000005225 -0.000007690 -0.000000053 0.000003309 -0.000004025 0.000000073 -0.000005079 -0.000006984 -0.000000279 -0.000003108 -0.000004216 331.1366127999998 AuxInfo=1/0/N:17,18,15,16,11,13,12,14,9,10,1,2,5,7,6,8,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClSSFFFFC3C3C3C3C3C3CCCCHHHHHHHH/rB:;;;;;;;s3;s4;s5s9;s6s10s11;s7s9;s8s10s13;s3;s4;s1s15;s2s16;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000257809 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H8Cl2F4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.1366127999998 0 1 AuxInfo=1/0/N:17,18,15,16,11,13,12,14,9,10,1,2,5,7,6,8,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClSSFFFFC3C3C3C3C3C3CCCCHHHHHHHH/rB:;;;;;;;s3;s4;s5s9;s6s10s11;s7s9;s8s10s13;s3;s4;s1s15;s2s16;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21936.inp" -scrdir="/scratch/" chk=000257809-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 000257809 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 35 35 32 32 19 19 19 19 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 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 3 3 0 0 1 1 1 1 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 (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| 0.000231 0.000060 0.080466 0.026357 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.119959e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1839.2751640623 228 512 228 85 85 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 26 26 26 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 0 331.1366127999998 AuxInfo=1/0/N:17,18,15,16,11,13,12,14,9,10,1,2,5,7,6,8,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClSSFFFFC3C3C3C3C3C3CCCCHHHHHHHH/rB:;;;;;;;s3;s4;s5s9;s6s10s11;s7s9;s8s10s13;s3;s4;s1s15;s2s16;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.353211 0.000000 4.543354 8.549577 0.000000 8.549245 4.543358 6.536850 0.000000 5.190363 7.733671 3.111829 5.216987 0.000000 6.966788 6.108915 5.253869 3.055080 2.739249 0.000000 6.108595 6.966922 3.055080 5.253866 4.854990 5.575372 0.000000 7.733249 5.190283 5.216990 3.111825 5.572482 4.854989 2.739251 0.000000 5.073692 7.001992 1.825596 4.715491 2.427629 3.717611 2.429825 3.717181 0.000000 7.001696 5.073851 4.715492 1.825594 3.717180 2.429825 3.717610 2.427626 2.891973 0.000000 5.386316 6.758068 2.851356 4.137984 1.395467 2.407469 3.690477 4.177499 1.412856 2.461165 0.000000 6.341778 5.850358 4.165186 2.817415 2.408626 1.391958 4.183764 3.691423 2.465921 1.414091 1.407831 0.000000 5.850072 6.341969 2.817416 4.165184 3.691424 4.183764 1.391957 2.408627 1.414091 2.465921 2.405940 2.792366 0.000000 6.757727 5.386422 4.137985 2.851353 4.177498 3.690476 2.407469 1.395467 2.461165 1.412854 2.782584 2.405939 1.407831 0.000000 2.784391 8.498454 1.912485 7.238242 3.164757 5.508472 4.377081 6.307577 2.881712 5.471023 3.384365 4.684287 3.999548 5.152624 0.000000 8.498087 2.784391 7.238223 1.912484 6.307652 4.377195 5.508360 3.164560 5.471007 2.881702 5.152661 3.999601 4.684217 3.384272 7.719199 0.000000 1.897521 7.802646 2.819823 7.354098 4.192495 6.052208 4.273102 6.154400 3.412240 5.662207 4.071203 5.142122 4.117394 5.192485 1.522445 7.449379 0.000000 7.802669 1.897521 7.354498 2.819830 6.154842 4.273435 6.052461 4.192544 5.662582 3.412482 5.192884 4.117741 5.142418 4.071418 7.449806 1.522445 7.063157 0.000000 3.021943 9.582269 2.425856 8.275095 3.883343 6.422281 5.161662 7.285207 3.797141 6.495719 4.307141 5.660028 4.927556 6.149810 1.102125 8.811659 2.186975 8.548235 0.000000 2.984723 8.249063 2.492555 6.864156 2.399989 4.781266 4.890085 6.427777 2.939554 5.183422 2.947261 4.184753 4.207027 5.156598 1.098991 7.453164 2.197422 7.076258 1.794143 0.000000 9.581935 3.021943 8.274997 2.425844 7.285302 5.161853 6.422006 3.882951 6.495634 3.797082 6.149831 4.927615 5.659839 4.306927 8.811644 1.102125 8.547792 2.186973 9.901468 8.533671 0.000000 8.248389 2.984727 6.863893 2.492555 6.427605 4.890007 4.780971 2.399695 5.183171 2.939385 5.156400 4.206875 4.184477 2.946998 7.452863 1.098992 7.075547 2.197425 8.533349 7.343238 1.794147 0.000000 2.438705 8.339986 3.053411 7.997558 5.077467 6.952824 4.217889 6.396839 3.926138 6.287606 4.841923 5.926145 4.418101 5.598006 2.196042 8.009708 1.098974 7.731903 2.524374 3.121549 9.091182 7.504261 0.000000 2.434403 6.710090 3.069376 6.466935 4.046299 5.444082 3.792433 5.314786 3.043275 4.856411 3.644982 4.492577 3.514516 4.404695 2.197584 6.418797 1.099871 6.009362 3.117372 2.569613 7.513066 6.041357 1.809419 0.000000 8.340301 2.438705 7.998130 3.053414 6.397515 4.218441 6.953148 5.077511 6.288132 3.926463 5.598592 4.418618 5.926532 4.842190 8.010385 2.196041 7.732139 1.098973 9.091913 7.505235 2.524368 3.121551 8.490871 6.718981 0.000000 6.710139 2.434401 6.467503 3.069389 5.315266 3.792680 5.444582 4.046576 4.856954 3.043615 4.405186 3.514906 4.493090 3.645396 6.419324 2.197583 6.009475 1.099870 7.513599 6.042116 3.117369 2.569615 6.718903 4.965621 1.809419 0.000000 C10H8Cl2F4S2 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 0 331.1366127999998 AuxInfo=1/0/N:17,18,15,16,11,13,12,14,9,10,1,2,5,7,6,8,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14,15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26ClClSSFFFFC3C3C3C3C3C3CCCCHHHHHHHH/rB:;;;;;;;s3;s4;s5s9;s6s10s11;s7s9;s8s10s13;s3;s4;s1s15;s2s16;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3177944 0.1478176 0.1299390 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= 9870 NPrTT= 47984 LenC2= 7995 LenP2D= 24329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.93D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 201 201 201 201 201 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2500.09762344980 -2500.11934454759 -0.021721097781 -2500.22741850052 -0.108073952936 -2500.24582974644 -0.018411245922 -2500.25405426494 -0.008224518492 -2500.25470819860 -0.000653933667 -2500.25473659744 -0.000028398834 -2500.25473818762 -0.000001590184 -2500.25496245330 -0.000224265676 -2500.25496276672 -0.000000313425 -2500.25496275872 0.000000007999 -2500.25496278763 -0.000000028906 -2500.25496279082 -0.000000003192 -2500.25496279097 -0.000000000153 -2500.25496279101 -0.000000000036 -2500.25496279100 0.000000000015 -2500.25496279 16 2.491992474482e+03 -9.601240819013e+03 2.769718217678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956709. IVT= 177658 IEndB= 177658 NGot= 939524096 MDV= 598571768 LenX= 598571768 LenY= 598519343 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= 26106 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346787145. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.50D-14 1.23D-09 XBig12= 4.49D+02 1.37D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.50D-14 1.23D-09 XBig12= 1.00D+02 2.62D+00. 78 vectors produced by pass 2 Test12= 1.50D-14 1.23D-09 XBig12= 1.23D+00 1.42D-01. 78 vectors produced by pass 3 Test12= 1.50D-14 1.23D-09 XBig12= 1.53D-03 4.98D-03. 71 vectors produced by pass 4 Test12= 1.50D-14 1.23D-09 XBig12= 6.13D-07 9.57D-05. 15 vectors produced by pass 5 Test12= 1.50D-14 1.23D-09 XBig12= 8.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 1.50D-14 1.23D-09 XBig12= 2.84D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 401 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.631 0.001 153.232 3.961 0.001 136.973 394.605 0.001 260.084 11.782 0.009 300.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1616.900S 2018-02-22T18:50:17.000+01:00 -100.70113 -100.70113 -88.13241 -88.13240 -24.32438 -24.32438 -24.32053 -24.32052 -10.04754 -10.04751 -10.04719 -10.04717 -10.00097 -10.00094 -9.97860 -9.97860 -9.96487 -9.96487 -9.17965 -9.17965 -7.73270 -7.73268 -7.00547 -7.00547 -6.99190 -6.99190 -6.99151 -6.99151 -5.75661 -5.75661 -5.75123 -5.75122 -5.74105 -5.74105 -1.16178 -1.16096 -1.14855 -1.14814 -0.86193 -0.80364 -0.79555 -0.78040 -0.74900 -0.73783 -0.71929 -0.67683 -0.64414 -0.61540 -0.60736 -0.57826 -0.57679 -0.54187 -0.52811 -0.52080 -0.50100 -0.47612 -0.46852 -0.46533 -0.45899 -0.44223 -0.43224 -0.42560 -0.41642 -0.41151 -0.40645 -0.40566 -0.38765 -0.38672 -0.37821 -0.37704 -0.36762 -0.36033 -0.35807 -0.35386 -0.34447 -0.33493 -0.31538 -0.28735 -0.26879 -0.26834 -0.26567 -0.26562 -0.25872 -0.24370 -0.23120 -0.10870 -0.08634 -0.07911 -0.05919 -0.05081 -0.02496 -0.01086 -0.00139 0.00023 0.04221 0.04428 0.05371 0.07343 0.07519 0.08851 0.09615 0.10823 0.12416 0.12632 0.15011 0.15673 0.18028 0.18184 0.19650 0.19764 0.20932 0.21942 0.22221 0.22712 0.23387 0.24125 0.25123 0.26136 0.27293 0.28625 0.29009 0.29974 0.30221 0.31783 0.32161 0.32722 0.32930 0.33129 0.35373 0.36777 0.37340 0.37631 0.38201 0.38795 0.41074 0.43099 0.43797 0.46360 0.47005 0.47187 0.48803 0.50693 0.51825 0.52232 0.54523 0.55932 0.58907 0.61239 0.63280 0.63916 0.65444 0.67323 0.69243 0.70038 0.71103 0.71184 0.75988 0.76671 0.78240 0.81762 0.82791 0.83663 0.84107 0.86017 0.86942 0.87853 0.89326 0.90169 0.94010 0.94341 0.97135 0.98108 0.98830 0.99537 1.00342 1.00473 1.02124 1.02883 1.03156 1.03527 1.06981 1.07780 1.11472 1.13560 1.14701 1.16769 1.19604 1.21854 1.23797 1.30097 1.80937 1.90139 1.90201 1.98440 5.10565 5.11050 5.11916 5.15719 5.18879 5.19097 5.88901 5.88906 5.89083 5.89096 5.90950 5.90960 7.37743 7.47280 8.64134 8.64376 22.18075 22.44385 22.45061 22.45071 22.48646 22.55701 22.56762 22.57514 22.59173 22.71180 52.91324 52.94427 52.94959 52.98543 191.62217 191.73305 217.50988 217.51413 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 Cl Cl S S F F F F C C C C C C C C C C H H H H H H H H -0.053515 -0.053513 0.299215 0.299210 -0.157684 -0.144238 -0.144236 -0.157689 -0.632727 -0.632697 0.387726 0.279780 0.279809 0.387735 -0.616829 -0.616831 -0.510302 -0.510301 0.286619 0.305211 0.286618 0.305214 0.282790 0.273925 0.282786 0.273924 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 Cl Cl S S F F F F C C C C C C C C C C -0.053515 -0.053513 0.299215 0.299210 -0.157684 -0.144238 -0.144236 -0.157689 -0.632727 -0.632697 0.387726 0.279780 0.279809 0.387735 -0.025000 -0.024998 0.046412 0.046409 0.00000 6.43162459e-06 -3.76649594e-01 1.10433628e-05 2.36631379e+02 8.50218011e-04 1.53232181e+02 3.96056156e+00 1.40400293e-03 1.36973294e+02 -9.4076 -2.2180 0.0008 0.0011 0.0024 5.3894 16.2361 20.7204 23.3540 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9170 20.6693 23.1077 33.5847 70.8021 81.4201 83.1776 117.5968 118.2184 154.4319 169.8558 180.0482 200.5722 208.6434 211.4246 211.4932 270.4494 280.2620 290.5648 295.0858 302.8714 343.7475 379.8885 387.5246 422.9555 476.5310 481.5552 617.0799 628.7240 633.6759 646.8098 668.5109 668.7480 691.9770 753.6626 757.8673 771.3478 779.2959 891.1029 893.1513 970.5379 970.5819 1056.5149 1065.8370 1066.6320 1112.5355 1113.5024 1165.6352 1229.7572 1230.4678 1263.4964 1264.0021 1286.4189 1286.5629 1332.3082 1351.1217 1386.8566 1420.3412 1455.0843 1455.4625 1457.6806 1457.7436 1555.2141 1591.3651 3058.6969 3058.7114 3069.5113 3069.5637 3135.3735 3135.3958 3161.4691 3161.5199 16.6339 14.8334 15.6633 15.5732 10.6540 2.1710 2.2225 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