Gaussian 09 GINC-KIMIK2030 CBGUSER 000186692 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 265.64260639999986 0 1 AuxInfo=1/0/N:17,13,14,12,11,16,15,10,9,8,7,6,1,4,3,5,2/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/rA:22ClSFFOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s2s6;s2;s5s8;s1s6;s7;s8;s9;s10;s3s11s14;s4s12;s13s16;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15102.inp" -scrdir="/scratch/" chk=000186692.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 32 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 16 17 10 7 8 15 16 6 9 7 10 11 9 12 13 14 15 18 16 19 17 20 15 21 17 22 1.7076 1.7473 1.7469 1.3328 1.3341 1.3869 1.393 1.3985 1.4103 1.3965 1.397 1.3973 1.4067 1.3949 1.3991 1.093 1.3981 1.0924 1.393 1.0911 1.3998 1.0924 1.4021 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 5 5 7 2 2 6 2 2 9 5 5 8 1 1 6 7 7 15 8 8 16 9 9 17 10 10 15 3 3 11 4 4 12 13 13 16 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 7 10 10 6 11 11 9 12 12 8 13 13 6 14 14 15 18 18 16 19 19 17 20 20 15 21 21 11 14 14 12 17 17 16 22 22 102.355 120.4807 126.3454 113.0698 120.5848 122.2904 117.4804 120.2292 122.6658 117.6303 119.7038 125.8625 112.1059 122.0316 119.5492 120.2445 120.2062 117.8826 121.2105 120.9069 117.6452 121.3111 121.0437 118.7878 119.5656 121.6467 117.6961 120.6353 121.6686 118.3373 118.2615 123.4012 118.2474 118.3693 123.3833 118.4483 120.4722 121.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 9 9 6 6 5 5 10 10 5 5 7 7 2 2 6 6 2 2 12 12 2 2 9 9 5 5 8 8 1 1 6 6 7 7 18 18 8 8 19 19 9 9 20 20 10 10 21 21 4 4 12 12 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 7 7 8 8 6 6 9 9 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 6 11 9 12 7 10 8 13 2 11 2 11 1 14 1 14 15 18 15 18 5 13 5 13 16 19 16 19 17 20 17 20 15 21 15 21 3 14 3 14 4 17 4 17 16 22 16 22 3 11 3 11 13 22 13 22 0.0986 -179.9116 -0.0984 179.9106 -0.1094 179.8968 0.1096 -179.8964 -0.0077 -179.9973 179.9857 -0.0039 -0.0081 179.9927 179.9977 -0.0016 -179.9833 0.0167 0.0068 -179.9932 0.0072 -179.9863 179.998 0.0045 179.9846 -0.0173 -0.0067 179.9914 -179.993 0.0077 0.0013 -179.998 -179.9954 0.0029 0.0038 -179.9979 -179.9992 -0.0045 0.0008 179.9954 179.9969 0.0034 -0.0012 -179.9947 -0.0046 179.9991 179.9946 -0.0017 179.9939 -0.0008 -0.0044 -179.9991 -179.9912 0.0051 0.0023 179.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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 22 22 22 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= 7260 NPrTT= 36955 LenC2= 6263 LenP2D= 20574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.73D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01406 0.01860 0.01896 0.01949 0.01972 0.02026 0.02042 0.02051 0.02079 0.02086 0.02091 0.02095 0.02103 0.02109 0.02109 0.02119 0.02120 0.02128 0.02135 0.15592 0.16000 0.16000 0.16004 0.16050 0.16765 0.22548 0.23536 0.23629 0.24528 0.24660 0.25000 0.25000 0.25000 0.25027 0.25055 0.26506 0.28319 0.30394 0.32876 0.34479 0.34536 0.34568 0.34674 0.34710 0.39586 0.41474 0.41667 0.42068 0.44538 0.45004 0.45309 0.45530 0.45841 0.45955 0.46373 0.46435 0.47230 0.50229 0.52863 0.58711 RFO step: Lambda=-6.33654771D-06. 1 2 0.00082380 0.00000059 0.00000042 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.41391 3.46531 3.46379 2.65410 2.65745 2.65811 2.67839 2.67741 2.67627 2.66713 2.67209 2.66773 2.66329 2.65860 2.65187 2.06692 2.65430 2.06780 2.66366 2.06581 2.65090 2.06383 2.65475 2.06503 1.74639 2.14366 2.18910 2.01951 2.07458 2.14998 2.03245 2.10075 2.15281 2.04628 2.08410 2.18442 1.99369 2.10507 2.08336 2.07375 2.12608 2.07040 2.11887 2.09391 2.07322 2.11907 2.09090 2.10386 2.06194 2.11738 2.04945 2.12064 2.11309 2.06890 2.06917 2.14511 2.06320 2.07696 2.14303 2.05709 2.12320 2.10289 0.00248 -3.13956 -0.00246 3.13954 -0.00264 3.13912 0.00266 -3.13911 -0.00034 -3.14147 3.14108 -0.00005 -0.00020 3.14136 3.14155 -0.00008 -3.14103 0.00051 0.00013 -3.14151 0.00030 -3.14110 3.14147 0.00007 3.14106 -0.00048 -0.00014 3.14151 -3.14137 0.00020 0.00005 -3.14157 -3.14151 0.00002 0.00012 -3.14154 3.14152 -0.00009 -0.00003 3.14155 -3.14152 0.00008 0.00002 -3.14156 -0.00011 3.14153 3.14151 -0.00003 3.14154 -0.00003 0.00002 -3.14156 -3.14154 0.00000 0.00005 3.14159 0.00028 -0.00043 -0.00045 0.00004 0.00013 -0.00104 -0.00039 -0.00008 -0.00001 -0.00005 -0.00035 -0.00001 0.00023 -0.00007 -0.00016 -0.00009 -0.00007 -0.00012 -0.00001 0.00000 0.00026 -0.00017 -0.00002 -0.00008 0.00017 -0.00005 0.00028 0.00003 -0.00031 -0.00033 0.00002 0.00031 -0.00024 0.00001 0.00023 0.00017 -0.00022 0.00005 -0.00021 -0.00010 0.00032 -0.00021 0.00013 0.00009 -0.00032 0.00020 0.00013 -0.00015 0.00007 0.00008 -0.00031 0.00010 0.00021 -0.00019 -0.00002 0.00021 -0.00015 -0.00013 0.00028 -0.00008 -0.00003 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00184 0.00119 0.00113 0.00119 0.00125 -0.00050 -0.00019 -0.00029 -0.00018 -0.00014 -0.00040 -0.00019 0.00008 -0.00031 -0.00013 -0.00017 -0.00015 -0.00018 0.00011 -0.00006 -0.00025 -0.00018 -0.00050 -0.00015 -0.00026 -0.00014 0.00047 0.00048 -0.00095 -0.00027 -0.00022 0.00050 -0.00026 -0.00013 0.00039 0.00045 -0.00026 -0.00019 -0.00052 -0.00083 0.00135 -0.00047 0.00030 0.00016 -0.00063 0.00054 0.00009 0.00019 -0.00008 -0.00011 -0.00123 0.00063 0.00060 -0.00040 -0.00041 0.00080 -0.00049 -0.00034 0.00083 -0.00059 0.00026 0.00033 0.00006 0.00005 -0.00005 -0.00005 -0.00005 -0.00005 0.00005 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00194 -0.00194 -0.00051 -0.00036 -0.00198 -0.00071 0.00006 0.00012 0.00004 -0.00047 0.00018 0.00052 0.00013 -0.00026 -0.00016 -0.00003 -0.00022 -0.00002 0.00007 0.00087 -0.00040 0.00036 -0.00014 0.00108 -0.00023 0.00074 -0.00002 -0.00072 -0.00113 0.00021 0.00092 -0.00075 0.00009 0.00066 0.00028 -0.00062 0.00034 -0.00058 0.00007 0.00051 -0.00063 0.00045 0.00018 -0.00106 0.00063 0.00043 -0.00074 0.00030 0.00044 -0.00050 -0.00011 0.00061 -0.00058 0.00016 0.00042 -0.00036 -0.00033 0.00068 0.00013 -0.00048 0.00035 0.00032 0.00025 -0.00032 -0.00025 -0.00034 -0.00030 0.00034 0.00030 -0.00004 0.00003 -0.00008 -0.00001 -0.00002 -0.00005 0.00002 -0.00001 0.00009 0.00007 0.00002 0.00000 0.00004 0.00008 -0.00003 0.00002 -0.00008 -0.00007 -0.00002 -0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00185 -0.00075 -0.00081 0.00069 0.00089 -0.00248 -0.00090 -0.00023 -0.00005 -0.00010 -0.00088 -0.00001 0.00060 -0.00018 -0.00040 -0.00032 -0.00018 -0.00041 0.00009 0.00001 0.00062 -0.00058 -0.00014 -0.00029 0.00082 -0.00037 0.00122 0.00045 -0.00167 -0.00140 -0.00001 0.00141 -0.00101 -0.00004 0.00105 0.00074 -0.00088 0.00014 -0.00110 -0.00076 0.00186 -0.00110 0.00075 0.00035 -0.00169 0.00117 0.00052 -0.00055 0.00022 0.00033 -0.00173 0.00052 0.00121 -0.00098 -0.00025 0.00123 -0.00085 -0.00067 0.00151 -0.00046 -0.00022 0.00068 0.00037 0.00030 -0.00037 -0.00030 -0.00039 -0.00035 0.00039 0.00035 -0.00005 0.00003 -0.00009 -0.00002 -0.00002 -0.00005 0.00001 -0.00001 0.00010 0.00008 0.00003 0.00001 0.00005 0.00009 -0.00002 0.00002 -0.00009 -0.00008 -0.00003 -0.00001 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 3.41575 3.46456 3.46297 2.65479 2.65834 2.65563 2.67749 2.67718 2.67621 2.66703 2.67122 2.66771 2.66389 2.65842 2.65148 2.06660 2.65411 2.06739 2.66375 2.06582 2.65152 2.06324 2.65462 2.06474 1.74721 2.14329 2.19032 2.01996 2.07291 2.14858 2.03244 2.10216 2.15180 2.04624 2.08515 2.18516 1.99281 2.10521 2.08226 2.07299 2.12794 2.06930 2.11962 2.09426 2.07153 2.12023 2.09142 2.10331 2.06216 2.11771 2.04772 2.12116 2.11430 2.06792 2.06892 2.14634 2.06235 2.07629 2.14454 2.05663 2.12298 2.10358 0.00285 -3.13926 -0.00283 3.13924 -0.00303 3.13877 0.00306 -3.13876 -0.00039 -3.14144 3.14099 -0.00006 -0.00022 3.14131 3.14156 -0.00009 -3.14094 0.00059 0.00015 -3.14150 0.00035 -3.14101 3.14145 0.00010 3.14097 -0.00056 -0.00016 3.14149 -3.14132 0.00023 0.00006 -3.14158 -3.14151 0.00001 0.00014 -3.14152 3.14149 -0.00010 -0.00004 3.14156 -3.14150 0.00008 0.00003 -3.14157 -0.00014 3.14152 3.14150 -0.00003 3.14155 -0.00005 0.00002 -3.14157 -3.14153 0.00000 0.00007 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001035 0.000171 0.003339 0.000824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.105679e-06 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 1 2 2 3 4 5 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 16 17 10 7 8 15 16 6 9 7 10 11 9 12 13 14 15 18 16 19 17 20 15 21 17 22 1.8066 1.8338 1.833 1.4045 1.4063 1.4066 1.4173 1.4168 1.4162 1.4114 1.414 1.4117 1.4094 1.4069 1.4033 1.0938 1.4046 1.0942 1.4095 1.0932 1.4028 1.0921 1.4048 1.0928 -DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 6 5 5 7 2 2 6 2 2 9 5 5 8 1 1 6 7 7 15 8 8 16 9 9 17 10 10 15 3 3 11 4 4 12 13 13 16 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 7 10 10 6 11 11 9 12 12 8 13 13 6 14 14 15 18 18 16 19 19 17 20 20 15 21 21 11 14 14 12 17 17 16 22 22 100.0608 122.8229 125.4261 115.7092 118.8646 123.1848 116.451 120.3642 123.3468 117.243 119.4102 125.1583 114.2301 120.6116 119.368 118.8168 121.8151 118.6253 121.4023 119.9725 118.7866 121.4135 119.7999 120.5423 118.1407 121.3171 117.425 121.504 121.0711 118.5392 118.5549 122.9058 118.2125 119.0009 122.7866 117.8627 121.6503 120.4869 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 8 7 7 9 9 6 6 5 5 10 10 5 5 7 7 2 2 6 6 2 2 12 12 2 2 9 9 5 5 8 8 1 1 6 6 7 7 18 18 8 8 19 19 9 9 20 20 10 10 21 21 4 4 12 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 7 7 8 8 6 6 9 9 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 6 11 9 12 7 10 8 13 2 11 2 11 1 14 1 14 15 18 15 18 5 13 5 13 16 19 16 19 17 20 17 20 15 21 15 21 3 14 3 14 4 17 4 17 16 22 16 22 3 11 3 11 13 22 13 0.1421 -179.8835 -0.1409 179.8826 -0.1514 179.8582 0.1526 -179.8578 -0.0194 -179.9929 179.9708 -0.0027 -0.0115 179.9866 179.9974 -0.0045 -179.968 0.0293 0.0073 -179.9954 0.0172 -179.9717 179.9932 0.0042 179.9696 -0.0275 -0.0078 179.995 -179.987 0.0112 0.0031 -179.9987 -179.9951 0.0009 0.0067 -179.9972 179.9958 -0.005 -0.0015 179.9977 -179.9961 0.0044 0.0011 -179.9984 -0.0065 179.9967 179.9954 -0.0015 179.9972 -0.002 0.0012 -179.998 -179.9967 0.0002 0.0027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.64260639999986 AuxInfo=1/0/N:17,13,14,12,11,16,15,10,9,8,7,6,1,4,3,5,2/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/rA:22ClSFFOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s2s6;s2;s5s8;s1s6;s7;s8;s9;s10;s3s11s14;s4s12;s13s16;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.450166 0.000000 5.040294 5.037918 0.000000 8.183538 5.039587 9.920733 0.000000 2.803727 3.174366 5.467848 5.458271 0.000000 2.698172 2.760348 4.087899 6.364302 1.386947 0.000000 4.002311 1.747261 3.606191 6.324351 2.485669 1.398513 0.000000 5.240523 1.746862 6.325593 3.604542 2.484394 2.915640 2.722242 0.000000 4.177371 2.763590 6.377665 4.072368 1.393013 2.413327 2.923319 1.396995 0.000000 1.707630 4.067107 3.602987 7.685143 2.333524 1.410257 2.439607 4.315068 3.638962 0.000000 4.526573 2.693534 2.346124 7.608351 3.734586 2.423360 1.396521 4.040153 4.316708 2.819170 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22403 0.97457 1.00932 1.09383 0.91523 1.80427 1.78236 1.80218 0.22654 0.22835 0.22743 0.95046 0.67145 0.91556 0.93232 0.49985 0.94893 0.74101 1.22738 0.97753 1.00649 1.08613 0.83936 1.78942 1.79753 1.81122 0.21139 0.21052 0.20854 0.59751 0.69755 0.86848 0.20924 0.49454 0.90114 1.13092 0.86136 1.02443 0.90550 1.18249 1.37077 1.39472 0.34584 0.45456 0.49469 1.13092 0.86136 1.02404 0.90556 1.15510 1.39905 1.39428 0.33100 0.47038 0.49549 1.13224 0.85937 0.94298 0.90117 0.97610 1.18756 1.30526 0.13356 0.36231 0.46322 1.17425 0.81391 0.76421 0.22436 0.80835 0.90124 0.88222 -0.13259 -0.23805 0.17247 1.17421 0.81397 0.74000 0.61733 0.90797 0.90738 0.84783 0.02535 -0.07046 0.28290 1.17421 0.81396 0.73991 0.62140 0.91381 0.90001 0.85162 0.03175 -0.04345 0.28300 1.17431 0.81394 0.76933 0.25976 0.79030 0.92311 0.86639 -0.05958 -0.20448 0.18431 1.17428 0.81390 0.74050 0.69735 0.95849 0.80862 0.85624 0.08092 -0.06962 0.26133 1.17424 0.81413 0.74216 0.56683 0.89422 0.94914 0.82171 0.11836 0.20572 0.23558 1.17425 0.81411 0.74356 0.56344 0.89885 0.94809 0.81458 0.08766 0.19977 0.23444 1.17433 0.81407 0.75243 0.54356 0.91388 0.94809 0.77383 -0.00324 0.17816 0.23136 1.17427 0.81412 0.74586 0.53180 0.93396 0.90977 0.81372 0.14912 0.13197 0.23891 1.17440 0.81402 0.78274 0.25886 0.75973 0.92247 0.85166 -0.02032 -0.11866 0.18425 1.17441 0.81401 0.78323 0.26390 0.73257 0.94807 0.85073 0.00616 -0.11232 0.18406 1.17431 0.81417 0.74959 0.53752 0.94387 0.91137 0.79291 0.12683 0.08615 0.25280 0.50758 0.21530 0.50820 0.21553 0.51051 0.21317 0.50557 0.21045 0.51002 0.22511 0.3004 -0.0764 -0.0008 0.3099 -115.7331 -104.4705 -112.2830 -2.3346 0.0006 0.0069 -4.9042 6.3584 -1.4541 -2.3346 0.0006 0.0069 18.1565 28.0612 -0.0810 29.3246 -37.5182 0.0034 10.4555 6.8624 -0.0354 -0.0006 -5325.0751 -1563.7668 -119.3548 -121.1998 0.0414 -166.6955 -0.0975 -0.0170 -0.1380 -1026.9480 -858.8335 -307.5732 0.1168 -0.0247 -42.0986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.64260639999986 AuxInfo=1/0/N:17,13,14,12,11,16,15,10,9,8,7,6,1,4,3,5,2/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/rA:22ClSFFOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s2s6;s2;s5s8;s1s6;s7;s8;s9;s10;s3s11s14;s4s12;s13s16;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.648321 0.000000 5.185207 5.174776 0.000000 8.442365 5.184660 10.191878 0.000000 2.928521 3.259103 5.606714 5.601047 0.000000 2.789048 2.866042 4.204376 6.544139 1.406612 0.000000 4.103952 1.833764 3.698574 6.507124 2.509254 1.416825 0.000000 5.399966 1.832958 6.504464 3.700113 2.513246 2.994144 2.810121 0.000000 4.320816 2.865072 6.552871 4.188660 1.417344 2.479661 2.996366 1.414011 0.000000 1.806561 4.163702 3.684068 7.881568 2.390099 1.416219 2.439333 4.401884 3.723756 0.000000 4.620591 2.767740 2.413536 7.803622 3.776914 2.453785 1.411385 4.142249 4.404969 2.814031 0.000000 6.702098 2.778785 7.805447 2.412055 3.775099 4.401816 4.147899 1.411700 2.439833 5.803954 5.405204 0.000000 4.887151 4.169551 7.873842 3.697034 2.373757 3.700659 4.393122 2.452605 1.409352 4.752619 5.795765 2.824952 0.000000 2.773646 4.674010 2.413290 8.994297 3.705132 2.466925 2.842216 5.367222 4.938390 1.406872 2.464954 6.775636 6.078198 0.000000 4.067667 4.082938 1.404492 8.921036 4.202574 2.799895 2.420543 5.220962 5.169758 2.401065 1.403311 6.568365 6.475749 1.402797 0.000000 7.048466 4.092857 8.920634 1.406262 4.195088 5.159198 5.222175 2.423937 2.782442 6.482191 6.566183 1.404594 2.410660 7.618615 7.614516 0.000000 6.296540 4.677428 8.986359 2.422134 3.689441 4.916796 5.358755 2.845685 2.447880 6.078710 6.766193 2.466473 1.409547 7.356905 7.611613 1.404835 0.000000 5.714052 2.886344 2.636348 8.070631 4.690170 3.453251 2.190214 4.560574 5.102918 3.907532 1.093769 5.662103 6.512227 3.445374 2.167772 6.940996 7.337079 0.000000 7.590956 2.905628 8.079995 2.629202 4.693111 5.108452 4.575606 2.191004 3.442819 6.524558 5.670127 1.094232 3.918852 7.352080 6.949986 2.167457 3.446553 5.718200 0.000000 4.436386 5.017839 8.128150 4.602258 2.528055 3.934490 4.905543 3.428157 2.152811 4.710954 6.255205 3.917588 1.093180 6.104525 6.725488 3.416730 2.187166 7.087574 5.011671 0.000000 2.921957 5.765632 2.654597 10.004630 4.575770 3.460869 3.934302 6.416894 5.887890 2.185828 3.451628 7.828223 6.936429 1.092129 2.177603 8.616313 8.263435 4.339932 8.432243 6.837014 0.000000 6.943745 5.769533 9.999225 2.656713 4.563760 5.868459 6.410030 3.938289 3.447082 6.941371 7.820777 3.450021 2.190312 8.267081 8.612157 2.173799 1.092768 8.418726 4.336145 2.551169 9.123545 0.000000 0.7350938 0.2200413 0.1693490 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= 190 190 190 190 190 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 7260 NPrTT= 36955 LenC2= 6217 LenP2D= 20325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.02D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1591.99547085391 -1592.04919328664 -0.053722432735 -1592.19999659436 -0.150803307717 -1592.20140306926 -0.001406474898 -1592.22821909551 -0.026816026258 -1592.22932699425 -0.001107898732 -1592.22939329579 -0.000066301546 -1592.22940877118 -0.000015475390 -1592.22941147782 -0.000002706633 -1592.22948866375 -0.000077185934 -1592.22948879686 -0.000000133109 -1592.22948849006 0.000000306794 -1592.22948900039 -0.000000510325 -1592.22948900837 -0.000000007985 -1592.22948900860 -0.000000000230 -1592.22948900864 -0.000000000037 -1592.22948900862 0.000000000020 -1592.22948901 17 1.587716729709e+03 -6.487453941214e+03 1.943338020125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329253. IVT= 136194 IEndB= 136194 NGot= 939524096 MDV= 753017432 LenX= 753017432 LenY= 752978575 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18174505e-01 -3.00646870e-02 -3.23763124e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 16 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.001593459 -0.047655472 -0.000001766 0.002405700 0.051563844 0.000083147 -0.051885258 0.026095297 -0.000042791 0.054757670 0.019747305 -0.000043905 -0.001060020 -0.001226130 0.000041401 -0.012803546 -0.012490998 -0.000008126 -0.012404607 -0.013718632 -0.000027919 0.010310651 -0.014526274 -0.000025375 0.012511171 -0.018675643 -0.000011769 -0.001675837 0.039404354 -0.000002019 -0.005098789 0.001965996 -0.000002751 0.004409847 -0.000365942 -0.000003879 -0.002597055 0.003448137 0.000000849 -0.005983686 -0.000513948 -0.000000645 0.035856885 -0.018467175 0.000027817 -0.035735197 -0.014168524 0.000026989 0.007464072 -0.004230659 -0.000004261 -0.001615903 0.000094212 -0.000001938 0.001764452 0.000409809 -0.000001411 -0.001927833 -0.000187895 0.000002391 -0.001201681 0.001993552 -0.000001805 0.002915503 0.001504786 -0.000002233 0.054757670 0.016537614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1592.25090290877 -1592.25095821957 -0.000055310792 -1592.25095428971 0.000003929857 -1592.25098107064 -0.000026780930 -1592.25098194143 -0.000000870791 -1592.25098198875 -0.000000047322 -1592.25098200272 -0.000000013968 -1592.25098200315 -0.000000000429 -1592.25098200329 -0.000000000140 -1592.25098200330 -0.000000000007 -1592.25098200 10 1.586518167280e+03 -6.424183323241e+03 1.912429170149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329253. IVT= 136194 IEndB= 136194 NGot= 939524096 MDV= 753017432 LenX= 753017432 LenY= 752978575 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= 19306 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 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 -100.723172 -88.137699 -24.293369 -24.288420 -18.839830 -10.016150 -10.012859 -10.009951 -10.004090 -9.996425 -9.984978 -9.980046 -9.947334 -9.946082 -9.945030 -9.940847 -9.939211 -9.201989 -7.739035 -7.028291 -7.013948 -7.013155 -5.762384 -5.757444 -5.747706 -1.122893 -1.117515 -1.024716 -0.843796 -0.826200 -0.799244 -0.763567 -0.731626 -0.719487 -0.693751 -0.666497 -0.617463 -0.595043 -0.580383 -0.550400 -0.540088 -0.496890 -0.491334 -0.482207 -0.467725 -0.432674 -0.430926 -0.427754 -0.418089 -0.411464 -0.411376 -0.401334 -0.396815 -0.388553 -0.370376 -0.360616 -0.357023 -0.337593 -0.333826 -0.327737 -0.321155 -0.315939 -0.287922 -0.283376 -0.262231 -0.252820 -0.230265 -0.196203 -0.080680 -0.073195 -0.068441 -0.056812 -0.038118 -0.031003 0.000803 0.030241 0.045314 0.064591 0.073477 0.081133 0.104305 0.120316 0.129116 0.132892 0.139770 0.157327 0.169021 0.183566 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137.016874 121.095834 37.167815 37.167857 29.115100 15.957491 15.955437 15.957623 15.955911 15.955348 15.954682 15.954471 15.953711 15.953688 15.953849 15.954333 15.954811 21.398400 18.392419 20.478656 20.497914 20.498531 17.451796 17.459811 17.473770 3.667334 3.668768 2.541472 1.810773 1.681497 2.272104 2.029385 1.949684 1.808444 2.016952 2.042624 1.906826 1.635129 1.896631 2.055276 1.527660 1.546001 2.568728 1.972258 1.534448 1.691005 1.374382 1.486448 1.650447 1.964330 1.833392 2.278246 1.737685 1.936696 2.079863 1.728878 2.271561 2.903995 1.722092 2.663527 1.795915 2.098187 1.728187 2.479304 1.570866 1.718287 1.737753 1.999912 1.556328 1.582849 1.639484 2.563771 1.977471 2.303618 2.657605 2.693859 2.726882 1.941885 2.486604 2.037031 2.004617 1.432178 1.556380 1.641527 1.782655 1.802758 1.338946 1.561140 1.767997 1.602699 1.604812 1.262782 1.099421 1.272646 1.365986 1.307963 1.352143 1.516705 1.386200 1.387115 1.617084 2.060636 1.836149 1.645621 1.410557 1.757496 2.223753 1.501621 2.607349 2.637942 2.104112 1.543704 2.187513 2.255703 1.458953 2.267380 2.292011 2.118101 1.507732 2.188368 1.465862 2.010444 2.105661 2.235636 2.664706 1.556190 3.544387 3.137198 2.655749 2.572952 3.003180 2.678336 2.475063 2.442014 2.358198 3.138728 2.378201 2.770482 2.361922 2.415985 2.611018 2.793908 2.580496 2.936309 3.383503 2.959020 3.377359 2.831441 2.993108 2.841876 2.900386 2.989581 3.057729 2.998068 2.994634 2.963012 3.085047 3.218040 3.139331 3.147383 3.086312 2.788225 3.142372 2.787782 3.037485 3.023265 3.101617 3.198502 5.517761 6.422087 6.367574 13.836049 13.877481 13.874333 16.516590 16.574814 16.518212 29.833694 34.873447 57.405996 57.406392 57.403794 57.404764 57.407907 57.405520 57.394660 57.398183 57.399165 57.397772 57.384393 57.387546 105.842517 135.434567 135.434644 495.372622 561.963385 1.586518167280D+03 PT694.300S 2017-10-13T10:32:35.000+02:00 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 Cl S F F O C C C C C C C C C C C C H H H 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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 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 -100.72317 -88.13770 -24.29337 -24.28842 -18.83983 -10.01615 -10.01286 -10.00995 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-1.90369 1.36329 -1.20047 1.02088 -0.00417 0.72625 0.25239 0.89006 -0.36424 -0.02336 -0.00073 1.18394 0.01130 -0.00689 -0.62551 -0.00198 -0.05301 -0.23618 -0.30117 0.59747 0.64209 -0.26389 0.70503 -0.27627 1.04772 -0.21766 0.36758 -0.01868 -2.48056 2.07134 -1.59728 -1.41955 0.39012 -1.52131 0.41173 -1.70786 -2.10481 -0.49462 0.07501 0.10670 0.00010 0.05785 0.01346 0.00008 -0.00390 -0.04256 -0.08353 -0.08735 -0.08517 -0.03787 -0.06567 0.09453 0.07225 -0.09228 0.00081 0.01754 -0.01014 -0.00274 0.05471 0.01641 -0.04800 0.00062 -0.02421 -0.01509 -0.01757 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97489 1.00976 1.09435 0.92372 1.80400 1.78073 1.80249 0.22689 0.22901 0.22771 0.94303 0.64350 0.91598 0.95213 0.53775 0.96798 0.74107 1.22729 0.97869 1.00607 1.09166 0.86868 1.78802 1.79512 1.81167 0.21196 0.21128 0.20885 0.57352 0.65982 0.86892 0.25949 0.51261 0.92796 1.13099 0.86132 1.02684 0.91690 1.15868 1.35880 1.39793 0.37259 0.46611 0.50602 1.13099 0.86132 1.02637 0.91691 1.13021 1.38857 1.39722 0.36053 0.47996 0.50704 1.13227 0.85939 0.94287 0.90620 0.95976 1.18892 1.30122 0.14589 0.37204 0.46668 1.17431 0.81395 0.76429 0.25836 0.80101 0.89247 0.87210 -0.13860 -0.23153 0.17780 1.17434 0.81400 0.73661 0.64593 0.87901 0.88529 0.83508 0.05519 -0.08384 0.28032 1.17434 0.81399 0.73657 0.65192 0.88681 0.87694 0.83740 0.05186 -0.06176 0.27967 1.17437 0.81397 0.76891 0.28968 0.77984 0.91468 0.85905 -0.06181 -0.20909 0.18892 1.17441 0.81393 0.73560 0.74388 0.94148 0.76621 0.85032 0.04887 -0.05779 0.25947 1.17428 0.81413 0.74483 0.56807 0.88772 0.95234 0.81049 0.09927 0.19600 0.23456 1.17429 0.81412 0.74565 0.56702 0.89168 0.94961 0.80548 0.07361 0.19059 0.23551 1.17434 0.81410 0.75182 0.55180 0.90416 0.94764 0.77558 -0.00020 0.17487 0.23476 1.17430 0.81413 0.74836 0.53815 0.93366 0.90747 0.80499 0.14301 0.11845 0.23551 1.17450 0.81402 0.77943 0.30784 0.73921 0.90765 0.84827 -0.02468 -0.11740 0.19290 1.17451 0.81402 0.78024 0.31312 0.70970 0.93551 0.84535 0.00155 -0.11313 0.19276 1.17434 0.81418 0.75060 0.54504 0.93725 0.91009 0.78664 0.12249 0.07672 0.24940 0.50645 0.21650 0.50682 0.21899 0.50884 0.21668 0.50398 0.20653 0.50815 0.22512 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 Cl S F F O C C C C C C C C C C C C H H H H H -0.001767 0.257310 -0.196173 -0.199125 -0.275232 0.615833 -0.221923 -0.247738 0.481480 -0.276383 -0.481672 -0.447545 -0.328858 -0.418028 0.378273 0.346377 -0.366755 0.277048 0.274184 0.274475 0.289492 0.266727 0.00000 1.37593309e-01 -1.87683579e-02 -3.23481028e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3497 -0.0477 -0.0008 0.3530 -118.6794 -105.0557 -113.0897 -2.9701 0.0015 0.0108 -6.4045 7.2192 -0.8148 -2.9701 0.0015 0.0108 17.1490 31.2459 -0.1252 33.2581 -45.3708 0.0071 11.4453 6.7958 -0.0469 -0.0018 -5709.3347 -1636.6998 -120.7042 -135.8882 0.0742 -183.2798 -0.1175 -0.0135 -0.1863 -1086.3362 -905.2295 -322.2615 0.1717 -0.0267 -47.0728 0 -1592.250982 8.313E-9 3.491E-4 -4.7615536,5.3673237,-0.6057701,-2.2081977,0.0011229,0.0080054 C01 [X(C12H5Cl1F2O1S1)] 0.1375933 -0.0187684 -0.0003235 @ 0.000043775 -0.000272788 0.000000045 -0.000011636 -0.000772809 0.000007264 -0.000002690 0.000074274 0.000000270 0.000123584 0.000050452 0.000000146 -0.000516472 0.000473178 0.000016299 0.001554876 -0.000612809 -0.000006585 -0.000338657 0.000078165 -0.000002150 0.000013613 -0.000248166 -0.000001643 -0.000637163 0.000652952 -0.000007960 -0.000146349 0.000866801 -0.000002576 -0.000120593 0.000402666 -0.000000925 0.000172953 0.000577073 -0.000000747 0.000089198 -0.000350775 -0.000001881 -0.000520331 -0.000621654 0.000000024 0.000568004 0.000076751 0.000000871 -0.000631406 -0.000243162 0.000000551 0.000306151 0.000046674 0.000000449 -0.000011131 -0.000089387 -0.000001035 0.000009005 -0.000123327 -0.000001018 -0.000005848 -0.000005001 -0.000000361 0.000169909 0.000046983 0.000000468 -0.000108793 -0.000006090 0.000000494 265.64260639999986 AuxInfo=1/0/N:17,13,14,12,11,16,15,10,9,8,7,6,1,4,3,5,2/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/rA:22ClSFFOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s2s6;s2;s5s8;s1s6;s7;s8;s9;s10;s3s11s14;s4s12;s13s16;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000186692 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H5ClF2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.64260639999986 0 1 AuxInfo=1/0/N:17,13,14,12,11,16,15,10,9,8,7,6,1,4,3,5,2/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/rA:22ClSFFOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s2s6;s2;s5s8;s1s6;s7;s8;s9;s10;s3s11s14;s4s12;s13s16;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15492.inp" -scrdir="/scratch/" chk=000186692-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 000186692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 32 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001597 0.000351 0.008528 0.002243 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.817394e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1332.9850252207 196 452 196 68 68 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 22 22 22 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 0 265.64260639999986 AuxInfo=1/0/N:17,13,14,12,11,16,15,10,9,8,7,6,1,4,3,5,2/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/rA:22ClSFFOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s2s6;s2;s5s8;s1s6;s7;s8;s9;s10;s3s11s14;s4s12;s13s16;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.648321 0.000000 5.185207 5.174777 0.000000 8.442364 5.184659 10.191878 0.000000 2.928521 3.259103 5.606715 5.601046 0.000000 2.789048 2.866042 4.204377 6.544138 1.406612 0.000000 4.103951 1.833764 3.698575 6.507124 2.509254 1.416825 0.000000 5.399965 1.832957 6.504464 3.700113 2.513246 2.994143 2.810121 0.000000 4.320815 2.865071 6.552872 4.188659 1.417345 2.479660 2.996366 1.414011 0.000000 1.806560 4.163702 3.684068 7.881568 2.390099 1.416220 2.439333 4.401884 3.723757 0.000000 4.620591 2.767741 2.413536 7.803622 3.776915 2.453786 1.411385 4.142249 4.404970 2.814031 0.000000 6.702098 2.778785 7.805448 2.412054 3.775100 4.401816 4.147899 1.411701 2.439833 5.803955 5.405205 0.000000 4.887151 4.169551 7.873842 3.697033 2.373757 3.700659 4.393122 2.452605 1.409351 4.752619 5.795765 2.824953 0.000000 2.773646 4.674010 2.413289 8.994297 3.705133 2.466926 2.842216 5.367222 4.938391 1.406873 2.464954 6.775636 6.078198 0.000000 4.067667 4.082938 1.404492 8.921035 4.202574 2.799895 2.420543 5.220962 5.169759 2.401065 1.403311 6.568365 6.475749 1.402796 0.000000 7.048465 4.092857 8.920635 1.406261 4.195088 5.159198 5.222175 2.423938 2.782442 6.482191 6.566183 1.404594 2.410660 7.618615 7.614516 0.000000 6.296540 4.677428 8.986360 2.422134 3.689441 4.916796 5.358755 2.845686 2.447880 6.078711 6.766194 2.466474 1.409548 7.356906 7.611613 1.404835 0.000000 5.714052 2.886345 2.636348 8.070632 4.690171 3.453252 2.190215 4.560574 5.102919 3.907533 1.093770 5.662104 6.512228 3.445374 2.167772 6.940997 7.337080 0.000000 7.590955 2.905627 8.079995 2.629202 4.693110 5.108450 4.575606 2.191003 3.442818 6.524558 5.670126 1.094231 3.918852 7.352080 6.949985 2.167457 3.446553 5.718200 0.000000 4.436386 5.017839 8.128151 4.602257 2.528055 3.934490 4.905543 3.428157 2.152811 4.710955 6.255206 3.917589 1.093180 6.104525 6.725488 3.416730 2.187166 7.087575 5.011671 0.000000 2.921957 5.765633 2.654597 10.004630 4.575770 3.460869 3.934302 6.416894 5.887890 2.185827 3.451628 7.828223 6.936429 1.092129 2.177603 8.616314 8.263435 4.339933 8.432242 6.837014 0.000000 6.943744 5.769532 9.999226 2.656712 4.563760 5.868458 6.410030 3.938290 3.447082 6.941371 7.820778 3.450021 2.190313 8.267082 8.612157 2.173798 1.092767 8.418727 4.336145 2.551169 9.123546 0.000000 C12H5ClF2OS 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 0 265.64260639999986 AuxInfo=1/0/N:17,13,14,12,11,16,15,10,9,8,7,6,1,4,3,5,2/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/rA:22ClSFFOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;s2s6;s2;s5s8;s1s6;s7;s8;s9;s10;s3s11s14;s4s12;s13s16;s11;s12;s13;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7350939 0.2200413 0.1693490 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= 7260 NPrTT= 36955 LenC2= 6217 LenP2D= 20325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.02D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 189 189 189 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1592.03461566808 -1592.07441854172 -0.039802873647 -1592.22268623894 -0.148267697217 -1592.21901209223 0.003674146704 -1592.24547456203 -0.026462469797 -1592.25101609107 -0.005541529037 -1592.25111245622 -0.000096365154 -1592.25113679467 -0.000024338446 -1592.25113968785 -0.000002893183 -1592.25104504463 0.000094643217 -1592.25104519246 -0.000000147824 -1592.25104500300 0.000000189462 -1592.25104541582 -0.000000412824 -1592.25104542646 -0.000000010642 -1592.25104542713 -0.000000000664 -1592.25104542723 -0.000000000105 -1592.25104542721 0.000000000018 -1592.25104543 17 1.586517940762e+03 -6.424182974541e+03 1.912428963131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329569. IVT= 136510 IEndB= 136510 NGot= 939524096 MDV= 753017116 LenX= 753017116 LenY= 752978259 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= 19306 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190199946. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.26D-14 1.45D-09 XBig12= 6.08D+02 1.36D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.26D-14 1.45D-09 XBig12= 1.04D+02 2.90D+00. 66 vectors produced by pass 2 Test12= 1.26D-14 1.45D-09 XBig12= 1.36D+00 1.24D-01. 66 vectors produced by pass 3 Test12= 1.26D-14 1.45D-09 XBig12= 1.57D-03 4.29D-03. 66 vectors produced by pass 4 Test12= 1.26D-14 1.45D-09 XBig12= 5.34D-07 7.92D-05. 21 vectors produced by pass 5 Test12= 1.26D-14 1.45D-09 XBig12= 9.63D-11 1.35D-06. 2 vectors produced by pass 6 Test12= 1.26D-14 1.45D-09 XBig12= 1.53D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 353 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.981 -7.339 177.145 -0.005 -0.032 57.114 473.059 -13.522 402.489 -0.017 -0.077 83.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1171.600S 2017-10-13T10:37:34.000+02:00 -100.72316 -88.13770 -24.29337 -24.28842 -18.83982 -10.01615 -10.01286 -10.00996 -10.00409 -9.99642 -9.98499 -9.98006 -9.94734 -9.94608 -9.94504 -9.94086 -9.93922 -9.20198 -7.73904 -7.02829 -7.01394 -7.01315 -5.76239 -5.75744 -5.74771 -1.12289 -1.11752 -1.02471 -0.84380 -0.82621 -0.79925 -0.76357 -0.73163 -0.71949 -0.69375 -0.66650 -0.61746 -0.59505 -0.58038 -0.55040 -0.54009 -0.49689 -0.49134 -0.48221 -0.46773 -0.43267 -0.43093 -0.42775 -0.41809 -0.41147 -0.41138 -0.40133 -0.39682 -0.38855 -0.37038 -0.36062 -0.35703 -0.33759 -0.33383 -0.32774 -0.32116 -0.31594 -0.28792 -0.28338 -0.26223 -0.25282 -0.23026 -0.19620 -0.08068 -0.07320 -0.06844 -0.05681 -0.03812 -0.03101 0.00080 0.03024 0.04531 0.06459 0.07347 0.08113 0.10429 0.12031 0.12912 0.13289 0.13977 0.15733 0.16902 0.18357 0.19257 0.21260 0.21711 0.23216 0.24938 0.25100 0.26174 0.27103 0.28897 0.28977 0.31026 0.31207 0.31332 0.31837 0.32683 0.33042 0.34039 0.34444 0.35627 0.35702 0.36386 0.36631 0.37617 0.38023 0.38098 0.38358 0.39316 0.39984 0.40066 0.41545 0.43196 0.43547 0.45453 0.46025 0.47990 0.50262 0.51511 0.52795 0.54164 0.57280 0.57507 0.57902 0.58706 0.61099 0.61789 0.64985 0.65870 0.67012 0.68943 0.71390 0.74677 0.75607 0.78016 0.80879 0.84164 0.86169 0.87589 0.87836 0.88057 0.89358 0.91273 0.92499 0.93623 0.94816 0.96202 0.97366 0.99245 1.02398 1.03148 1.04204 1.08417 1.10955 1.12645 1.15942 1.17007 1.24020 1.25896 1.28522 1.37367 1.43785 1.72201 1.92075 1.93404 5.08157 5.12659 5.25053 5.85931 5.89233 5.89879 7.48783 8.82484 22.20919 22.24483 22.45699 22.47441 22.53402 22.54908 22.59454 22.63379 22.63680 22.64987 22.73965 22.75051 41.52353 52.97246 52.97691 191.76176 217.72877 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 Cl S F F O C C C C C C C C C C C C H H H H H -0.001715 0.257292 -0.196178 -0.199120 -0.275261 0.616014 -0.222159 -0.247859 0.481579 -0.276431 -0.481687 -0.447510 -0.328826 -0.417895 0.378242 0.346405 -0.366822 0.277048 0.274195 0.274476 0.289456 0.266753 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 Cl S F F O C C C C C C C C C C C C -0.001715 0.257292 -0.196178 -0.199120 -0.275261 0.616014 -0.222159 -0.247859 0.481579 -0.276431 -0.204639 -0.173314 -0.054349 -0.128438 0.378242 0.346405 -0.100069 0.00000 -1.35697763e-01 2.94565910e-02 -3.23297013e-04 2.52981121e+02 -7.33880967e+00 1.77144734e+02 -5.03146810e-03 -3.23360987e-02 5.71143330e+01 -26.2526 -0.0015 -0.0007 0.0030 4.9865 8.4216 9.8786 65.8361 124.9651 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.2418 65.8108 124.9611 143.1273 158.2143 170.4616 191.6787 199.6996 258.3684 294.1088 352.0212 357.3042 366.3786 401.6583 429.1162 442.9119 447.0812 471.9414 499.4893 500.1222 551.4464 567.7955 594.5722 665.1711 687.2878 694.3544 714.8973 771.2931 806.1122 809.9213 837.6547 851.9672 855.1532 878.6296 909.6207 936.7548 1036.2248 1048.6553 1122.8631 1156.5321 1164.2096 1191.8962 1216.2739 1251.8333 1263.2252 1361.3559 1381.1758 1385.0788 1400.2519 1439.7837 1474.0307 1580.1874 1589.1900 1602.0299 1615.3721 3164.9687 3169.7006 3170.3994 3190.4732 3193.0210 15.7892 7.7708 14.8419 10.7191 11.1278 7.4248 5.1852 15.6491 14.2770 13.2824 7.2954 8.7137 13.6577 9.3829 10.7993 3.1883 10.4832 8.5026 5.0959 7.8412 4.2316 4.0669 6.5346 7.8511 3.8925 5.0007 7.7362 11.4591 7.4743 1.3764 1.3602 1.5294 1.4994 7.8527 9.4073 1.3342 2.9643 2.9002 1.2740 1.9093 2.3260 1.4776 8.7550 1.4042 8.8952 6.9163 5.7901 6.1338 4.6452 3.9639 3.1235 8.9561 7.2307 8.4037 7.9342 1.0928 1.0931 1.0893 1.0977 1.0937 0.0064 0.0198 0.1365 0.1294 0.1641 0.1271 0.1122 0.3677 0.5615 0.6769 0.5326 0.6554 1.0802 0.8919 1.1716 0.3685 1.2346 1.1158 0.7491 1.1555 0.7582 0.7725 1.3611 2.0467 1.0833 1.4205 2.3295 4.0164 2.8616 0.5320 0.5623 0.6541 0.6461 3.5717 4.5860 0.6898 1.8753 1.8791 0.9464 1.5047 1.8575 1.2368 7.6308 1.2965 8.3631 7.5521 6.5078 6.9331 5.3662 4.8414 3.9986 13.1761 10.7592 12.7075 12.1983 6.4496 6.4704 6.4507 6.5831 6.5699 0.0621 0.1533 0.1518 1.7961 1.2789 0.2929 0.3551 0.3343 0.6037 0.3453 0.0005 0.8939 0.2761 4.1721 2.4720 6.6019 4.3633 3.6655 0.1582 4.5547 5.3259 1.6545 3.8933 4.6021 0.0909 15.7942 0.7801 66.8968 117.8584 38.9735 0.5552 94.1236 11.1465 2.9522 34.9946 0.3956 8.1484 6.3909 14.8892 8.5853 228.2512 2.6492 14.9577 12.2679 70.9624 22.2345 22.2403 12.9154 22.2466 415.5398 170.0348 40.9064 134.5280 27.0677 11.1138 0.3215 0.4756 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