Gaussian 09 GINC-KIMIK2077 CBGUSER 000178223 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 442.2941999999998 0 1 AuxInfo=1/0/N:13,15,14,17,19,18,11,10,9,16,12,8,2,1,5,4,3,7,6/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:22BrBrClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s3s8;s9;s10;s11;s1s12;s2s13s16;s4s14;s5s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3396.inp" -scrdir="/scratch/" chk=000178223.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 4 5 6 6 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 18 16 17 12 18 19 8 10 9 11 9 12 13 11 14 15 16 17 20 18 21 19 22 17 19 1.917 1.9041 1.7391 1.7292 1.7291 1.3719 1.3719 1.3719 1.3719 1.3939 1.3944 1.3943 1.3941 1.3945 1.3945 1.3951 1.3952 1.0876 1.3951 1.0874 1.3951 1.0875 1.3959 1.396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 6 9 7 7 8 6 6 11 7 7 10 3 3 8 9 9 17 10 10 18 11 11 19 1 1 12 2 2 13 4 4 14 5 5 15 6 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 18 18 18 19 19 19 10 11 9 12 12 8 13 13 11 14 14 10 15 15 8 16 16 17 20 20 18 21 21 19 22 22 12 17 17 13 16 16 14 19 19 15 18 18 115.7215 115.7146 122.143 117.6556 120.2015 122.1448 117.6525 120.2027 122.1352 117.6663 120.1986 122.1409 117.6635 120.1956 118.4947 121.8429 119.6624 119.6645 119.33 121.0055 119.667 119.6152 120.7178 119.668 119.6239 120.7082 119.8866 119.9779 120.1355 116.1845 123.682 120.1334 117.7524 122.1125 120.1352 117.7532 122.1111 120.1356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 11 11 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 14 14 6 6 11 11 7 7 10 10 3 3 8 8 9 9 20 20 10 10 21 21 11 11 22 22 1 1 12 12 4 4 14 14 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 8 8 10 10 9 9 11 11 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 9 12 11 14 8 13 10 15 7 13 7 13 3 16 3 16 17 20 17 20 7 15 7 15 18 21 18 21 19 22 19 22 1 17 1 17 2 16 2 16 4 19 4 19 5 18 5 18 2 13 2 13 5 15 5 15 0.0095 -179.9909 -0.0192 179.9861 -0.0091 179.9866 -0.0007 -179.9907 0.0047 -179.9909 -179.9949 0.0095 0.0259 179.9956 -179.9744 -0.0047 179.9947 -0.0008 -0.0095 179.995 0.0155 -179.9947 -179.9899 -0.0001 179.9949 0.0029 0.0001 -179.9919 179.9951 0.0045 0.0048 -179.9858 -0.1063 179.9686 179.925 0.0 -179.9865 0.0047 0.009 -179.9998 -179.9791 -0.0048 0.0128 179.9871 -179.9464 -0.0095 0.0441 179.981 0.0656 -179.9249 179.9905 0.0 -0.0832 179.9827 179.9436 0.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8515 NPrTT= 41416 LenC2= 7287 LenP2D= 23269. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 2.82D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02064 0.02115 0.02134 0.02145 0.02146 0.02146 0.02146 0.02148 0.02148 0.02149 0.02149 0.02153 0.02154 0.02157 0.02158 0.02158 0.02158 0.02158 0.02159 0.15988 0.16000 0.16002 0.17213 0.18221 0.19160 0.23376 0.23729 0.23990 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25110 0.25915 0.29356 0.31902 0.32599 0.35096 0.35111 0.35270 0.39267 0.42422 0.42492 0.42662 0.44928 0.45816 0.46380 0.46453 0.46494 0.46520 0.46740 0.47385 0.48963 0.49639 0.50617 0.52394 RFO step: Lambda=-7.92925391D-05 EMin= 2.06359405D-02 1 2 3 0.00174984 0.00000957 0.00000000 0.00000362 0.00000086 0.00000086 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 3.66393 3.67815 3.39229 3.40332 3.40365 2.66661 2.67584 2.67092 2.67521 2.67905 2.66442 2.64479 2.67947 2.64574 2.64609 2.68752 2.66903 2.06488 2.66883 2.06614 2.66903 2.06622 2.67947 2.67388 2.02505 2.02843 2.13193 2.06449 2.08676 2.12618 2.04987 2.10713 2.12915 2.05399 2.10005 2.12562 2.05865 2.09891 2.05488 2.12718 2.10112 2.08783 2.07854 2.11681 2.08798 2.08469 2.11052 2.08812 2.08567 2.10940 2.08858 2.11824 2.07637 2.04453 2.13149 2.10716 2.06882 2.11895 2.09541 2.06844 2.11884 2.09591 0.00014 -3.14143 -0.00017 3.14150 -0.00016 3.14139 0.00012 -3.14145 0.00003 -3.14152 -3.14159 0.00005 0.00007 -3.14150 -3.14150 0.00012 3.14153 -0.00009 -0.00011 3.14147 0.00004 -3.14157 3.14155 -0.00006 3.14153 -0.00002 0.00002 -3.14154 3.14159 -0.00003 0.00001 3.14158 -0.00011 3.14140 3.14146 -0.00022 3.14151 0.00000 -0.00006 -3.14157 -3.14154 0.00006 0.00002 -3.14157 3.14153 0.00007 -0.00004 -3.14149 0.00016 -3.14152 -3.14134 0.00016 0.00004 3.14149 -3.14156 -0.00011 -0.00063 -0.00018 0.00112 0.00132 0.00134 0.00082 0.00180 0.00168 0.00123 -0.00164 -0.00097 -0.00009 -0.00189 0.00037 0.00038 -0.00040 -0.00071 -0.00040 -0.00067 -0.00047 -0.00068 -0.00047 -0.00080 -0.00228 -0.00093 -0.00098 0.00051 0.00008 -0.00059 0.00046 -0.00059 0.00013 0.00050 -0.00061 0.00011 0.00045 -0.00051 0.00006 -0.00074 -0.00053 0.00127 0.00000 0.00011 -0.00011 -0.00048 0.00027 0.00021 -0.00048 0.00029 0.00019 0.00041 0.00072 -0.00113 0.00010 -0.00043 0.00032 -0.00042 0.00005 0.00038 -0.00047 0.00005 0.00042 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00275 0.00031 0.00674 0.00776 0.00779 0.00287 0.00383 0.00364 0.00370 0.00109 -0.00192 -0.00123 0.00150 -0.00146 -0.00150 -0.00009 -0.00046 0.00047 -0.00073 0.00056 -0.00071 0.00056 -0.00047 -0.00080 -0.00413 -0.00353 0.00274 -0.00163 -0.00111 0.00131 -0.00275 0.00145 0.00191 -0.00311 0.00120 0.00171 -0.00276 0.00105 -0.00033 -0.00088 0.00121 -0.00199 0.00141 0.00058 -0.00258 0.00159 0.00099 -0.00255 0.00166 0.00089 -0.00089 0.00247 -0.00158 0.00114 -0.00316 0.00203 -0.00051 -0.00088 0.00139 -0.00061 -0.00089 0.00150 0.00000 0.00000 0.00003 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00006 0.00002 -0.00006 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00025 0.00007 0.00017 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00005 0.00001 -0.00003 0.00003 -0.00014 0.00002 -0.00011 0.00005 -0.00015 -0.00018 0.00003 0.00001 0.00021 0.00004 0.00014 -0.00002 -0.00156 -0.00018 0.00057 0.00080 0.00085 0.00072 0.00253 0.00232 0.00128 -0.00471 -0.00064 0.00092 -0.00541 0.00240 0.00246 -0.00023 -0.00096 -0.00164 -0.00076 -0.00194 -0.00082 -0.00194 -0.00105 -0.00504 -0.00124 -0.00170 0.00029 0.00214 -0.00243 0.00112 -0.00060 -0.00052 0.00082 -0.00082 0.00000 0.00071 -0.00058 -0.00014 -0.00355 -0.00182 0.00537 0.00172 -0.00039 -0.00133 -0.00049 0.00017 0.00032 -0.00048 0.00027 0.00021 0.00263 0.00187 -0.00450 -0.00026 -0.00010 0.00036 -0.00136 0.00087 0.00049 -0.00152 0.00090 0.00061 -0.00001 -0.00006 0.00003 -0.00005 0.00001 0.00009 0.00001 -0.00002 0.00000 -0.00009 0.00004 -0.00004 -0.00003 -0.00010 -0.00008 -0.00014 0.00003 0.00007 0.00011 0.00015 -0.00003 0.00000 0.00006 0.00008 0.00004 0.00001 -0.00004 -0.00007 0.00002 0.00006 0.00000 0.00004 -0.00011 0.00018 -0.00004 0.00025 0.00014 0.00000 0.00010 -0.00004 -0.00005 -0.00009 -0.00001 -0.00005 0.00017 -0.00012 0.00013 -0.00017 -0.00003 0.00012 -0.00032 -0.00018 -0.00018 0.00013 -0.00014 0.00017 -0.00431 0.00014 0.00731 0.00856 0.00864 0.00360 0.00637 0.00595 0.00498 -0.00362 -0.00256 -0.00031 -0.00392 0.00094 0.00096 -0.00032 -0.00142 -0.00117 -0.00149 -0.00138 -0.00153 -0.00138 -0.00152 -0.00584 -0.00536 -0.00524 0.00302 0.00051 -0.00354 0.00243 -0.00335 0.00093 0.00273 -0.00392 0.00120 0.00242 -0.00333 0.00091 -0.00388 -0.00270 0.00658 -0.00027 0.00102 -0.00075 -0.00307 0.00176 0.00131 -0.00303 0.00193 0.00110 0.00174 0.00434 -0.00608 0.00087 -0.00326 0.00239 -0.00187 -0.00001 0.00188 -0.00213 0.00002 0.00211 -0.00002 -0.00006 0.00005 -0.00004 0.00000 0.00010 0.00003 -0.00002 -0.00001 -0.00011 0.00003 -0.00006 -0.00009 -0.00008 -0.00014 -0.00012 0.00004 0.00006 0.00013 0.00015 -0.00006 -0.00001 0.00003 0.00008 0.00005 -0.00001 -0.00004 -0.00009 0.00004 0.00005 -0.00001 0.00000 0.00014 0.00025 0.00013 0.00024 0.00010 -0.00001 0.00008 -0.00004 -0.00010 -0.00008 -0.00004 -0.00002 0.00003 -0.00010 0.00002 -0.00012 -0.00018 -0.00006 -0.00029 -0.00017 0.00003 0.00017 0.00001 0.00015 3.65962 3.67829 3.39961 3.41188 3.41229 2.67021 2.68221 2.67688 2.68019 2.67543 2.66186 2.64447 2.67556 2.64668 2.64705 2.68720 2.66761 2.06371 2.66735 2.06477 2.66749 2.06484 2.67795 2.66804 2.01969 2.02320 2.13495 2.06500 2.08323 2.12861 2.04652 2.10806 2.13188 2.05006 2.10124 2.12804 2.05532 2.09982 2.05101 2.12448 2.10770 2.08756 2.07956 2.11607 2.08491 2.08645 2.11182 2.08509 2.08760 2.11050 2.09032 2.12258 2.07028 2.04541 2.12823 2.10955 2.06695 2.11895 2.09729 2.06630 2.11886 2.09802 0.00012 -3.14149 -0.00012 3.14147 -0.00015 3.14149 0.00016 -3.14147 0.00002 3.14155 -3.14155 -0.00002 -0.00002 -3.14158 3.14155 0.00000 3.14156 -0.00003 0.00002 -3.14157 -0.00002 -3.14158 3.14158 0.00002 3.14159 -0.00003 -0.00001 3.14156 -3.14156 0.00002 0.00000 3.14158 0.00003 -3.14154 3.14159 0.00002 -3.14157 -0.00001 0.00002 3.14158 3.14155 -0.00002 -0.00002 -3.14158 3.14156 -0.00003 -0.00002 3.14157 -0.00002 -3.14158 3.14155 -0.00001 0.00007 -3.14152 -3.14155 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002277 0.000576 0.009322 0.001749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.775308e-05 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 3 4 5 6 6 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 18 16 17 12 18 19 8 10 9 11 9 12 13 11 14 15 16 17 20 18 21 19 22 17 19 1.9389 1.9464 1.7951 1.801 1.8011 1.4111 1.416 1.4134 1.4157 1.4177 1.41 1.3996 1.4179 1.4001 1.4003 1.4222 1.4124 1.0927 1.4123 1.0934 1.4124 1.0934 1.4179 1.415 -DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0011|-DE/DX = 0.0013|-DE/DX = 0.0013|-DE/DX = 0.0008|-DE/DX = 0.0018|-DE/DX = 0.0017|-DE/DX = 0.0012|-DE/DX = -0.0016|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = -0.0019|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = -0.0023 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 8 9 6 6 9 7 7 8 6 6 11 7 7 10 3 3 8 9 9 17 10 10 18 11 11 19 1 1 12 2 2 13 4 4 14 5 5 15 6 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 18 18 18 19 19 19 10 11 9 12 12 8 13 13 11 14 14 10 15 15 8 16 16 17 20 20 18 21 21 19 22 22 12 17 17 13 16 16 14 19 19 15 18 18 116.027 116.2207 122.1507 118.2866 119.5627 121.8212 117.4488 120.7299 121.9913 117.6848 120.3239 121.7891 117.9522 120.2586 117.7361 121.8785 120.3853 119.6237 119.0918 121.2845 119.6322 119.4442 120.9236 119.6404 119.5001 120.8595 119.667 121.3661 118.967 117.143 122.1256 120.7314 118.5349 121.4071 120.058 118.5126 121.4006 120.0868 -DE/DX = -0.0009|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = 0.0013|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0007|-DE/DX = -0.0011|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004 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 10 10 8 8 11 11 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 14 14 6 6 11 11 7 7 10 10 3 3 8 8 9 9 20 20 10 10 21 21 11 11 22 22 1 1 12 12 4 4 14 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 8 8 10 10 9 9 11 11 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 9 12 11 14 8 13 10 15 7 13 7 13 3 16 3 16 17 20 17 20 7 15 7 15 18 21 18 21 19 22 19 22 1 17 1 17 2 16 2 16 4 19 4 19 5 18 5 18 2 13 2 13 5 15 5 0.0078 -179.9909 -0.0098 179.995 -0.0091 179.9886 0.0071 -179.9919 0.0016 180.004 -179.9997 0.0027 0.0043 -179.9945 180.0056 0.0068 179.9962 -0.005 -0.0061 -180.0073 0.0024 -179.9986 179.9975 -0.0035 179.9967 -0.0014 0.0013 180.0033 -180.0002 -0.0017 0.0008 179.9992 -0.0065 -180.0113 179.9923 -0.0125 -180.0047 0.0002 -0.0036 180.0013 180.0032 0.0036 0.0012 -179.9984 179.9962 0.0041 -0.0023 180.0056 0.0093 -179.9959 180.0142 0.009 0.0022 -180.0059 -179.9982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 442.2941999999998 AuxInfo=1/0/N:13,15,14,17,19,18,11,10,9,16,12,8,2,1,5,4,3,7,6/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:22BrBrClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s3s8;s9;s10;s11;s1s12;s2s13s16;s4s14;s5s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.410610 0.000000 3.273105 5.656933 0.000000 10.272021 10.738767 7.508415 0.000000 10.780683 10.196710 8.755888 3.234386 0.000000 5.238806 6.059661 2.877974 5.041748 5.886220 0.000000 6.074200 5.168085 5.117245 5.886437 5.041652 2.853749 0.000000 4.183580 4.687873 2.698680 6.267668 6.617440 1.371850 2.420778 0.000000 4.703033 4.133557 4.003484 6.617598 6.267562 2.420713 1.371899 1.393945 0.000000 6.466959 6.778104 4.247225 3.984174 4.514604 1.371886 2.420937 2.323281 2.709443 0.000000 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21532 0.79329 1.00172 1.29229 1.35792 0.21834 0.43216 0.53678 0.01215 0.01417 0.02011 1.21473 0.79581 1.09276 1.20627 1.36097 0.27752 0.37790 0.53808 0.01179 0.01231 0.01658 0.74384 1.22400 0.97499 1.00895 1.09814 0.91813 1.80455 1.78109 1.80227 0.22642 0.22861 0.22734 0.95518 0.65310 0.91751 0.91581 0.49672 0.94436 0.74382 1.22403 0.97461 1.00958 1.09264 0.91839 1.78961 1.79647 1.80243 0.22777 0.22732 0.22747 0.76320 0.84973 0.91818 0.64900 0.78545 0.95495 0.74382 1.22403 0.97460 1.00959 1.09249 0.91859 1.78791 1.79818 1.80243 0.22791 0.22718 0.22747 0.74158 0.87146 0.91812 0.61618 0.81856 0.95509 1.13221 0.85939 0.94388 0.89164 0.98231 1.19233 1.30757 0.11748 0.34415 0.45247 1.13220 0.85941 0.94268 0.89415 0.98421 1.19035 1.30914 0.11697 0.34940 0.45362 1.17420 0.81394 0.76808 0.19215 0.83569 0.89329 0.89069 -0.16153 -0.01346 0.19760 1.17425 0.81396 0.77239 0.22559 0.83285 0.90558 0.87074 -0.06305 -0.00916 0.20766 1.17425 0.81398 0.77227 0.22934 0.82782 0.90696 0.87534 -0.09306 0.01898 0.20875 1.17425 0.81397 0.77208 0.23149 0.84509 0.89059 0.87436 -0.09659 0.03269 0.20978 1.17425 0.81387 0.72895 0.76100 0.94272 0.80620 0.87749 0.01315 -0.04618 0.24235 1.17427 0.81400 0.74831 0.55350 0.89463 0.95945 0.80405 -0.01605 0.20303 0.21270 1.17427 0.81404 0.74627 0.56024 0.89675 0.95935 0.80066 -0.01585 0.19213 0.21659 1.17427 0.81404 0.74602 0.55806 0.89708 0.95792 0.80216 -0.00848 0.18401 0.21880 1.17436 0.81394 0.72968 0.71777 0.82185 0.89825 0.86322 -0.06459 -0.01771 0.25271 1.17438 0.81398 0.73595 0.69535 0.84897 0.88664 0.84609 0.00378 -0.06227 0.26170 1.17430 0.81395 0.74193 0.63773 0.85527 0.89624 0.86287 0.00615 -0.11116 0.24519 1.17430 0.81395 0.74197 0.63835 0.84367 0.90776 0.86276 -0.00032 -0.10433 0.24487 0.50831 0.19893 0.50778 0.19786 0.50816 0.20030 0.0791 1.1021 -0.0003 1.1050 -158.0838 -142.0810 -148.1750 -1.8776 0.0050 0.0011 -8.6372 7.3656 1.2716 -1.8776 0.0050 0.0011 62.8641 42.3593 0.0015 39.8091 15.0700 -0.0305 40.7724 10.2098 0.0026 -0.0061 -11865.7383 -2201.5854 -169.8493 -3.5159 0.1296 -39.0740 -0.0716 -0.1695 -0.0586 -2254.1431 -2039.1224 -425.6605 0.0919 -0.0376 -0.8361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442.2941999999998 AuxInfo=1/0/N:13,15,14,17,19,18,11,10,9,16,12,8,2,1,5,4,3,7,6/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:22BrBrClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s3s8;s9;s10;s11;s1s12;s2s13s16;s4s14;s5s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.462156 0.000000 3.333730 5.766520 0.000000 10.494722 10.979761 7.687034 0.000000 11.011095 10.434065 8.955256 3.291889 0.000000 5.330585 6.178363 2.934602 5.172294 6.029855 0.000000 6.180371 5.270781 5.221679 6.030430 5.175752 2.913860 0.000000 4.242030 4.767297 2.750695 6.434215 6.788780 1.411110 2.473981 0.000000 4.767573 4.200911 4.078709 6.790862 6.439758 2.475931 1.413392 1.417695 0.000000 6.599323 6.925629 4.347629 4.077432 4.614151 1.415995 2.475770 2.397875 2.787796 0.000000 6.951942 6.551815 5.290635 4.614963 4.077692 2.478490 1.415661 2.787149 2.402056 1.417916 0.000000 2.917426 4.270567 1.795124 7.593815 8.182955 2.421748 3.750130 1.409951 2.443403 3.689620 4.196980 0.000000 4.260246 2.879515 4.622831 8.171765 7.579570 3.750391 2.404186 2.448754 1.399561 4.187356 3.676139 2.828592 0.000000 7.739941 8.310399 5.092854 2.769116 4.121198 2.409850 3.749259 3.674477 4.187857 1.400065 2.444432 4.830733 5.587415 0.000000 8.334054 7.682260 6.639703 4.121402 2.769044 3.750765 2.413115 4.187378 3.680394 2.443794 1.400250 5.597230 4.816680 2.830384 0.000000 1.938866 2.955358 2.818085 8.873699 9.130982 3.731881 4.241509 2.457446 2.828768 4.855306 5.056280 1.422173 2.460098 6.105640 6.423641 0.000000 2.937952 1.946393 4.121820 9.112251 8.850499 4.232892 3.703889 2.822152 2.430598 5.038143 4.832638 2.446687 1.412389 6.406032 6.082440 1.417914 0.000000 9.010835 9.235969 6.490034 1.800959 2.811023 3.708701 4.229553 4.828924 5.035896 2.431050 2.814233 6.093862 6.401691 1.412286 2.449623 7.286354 7.401962 0.000000 9.271797 8.959808 7.154793 2.810952 1.801136 4.228785 3.710972 5.033134 4.833451 2.813250 2.431399 6.413170 6.080352 2.449179 1.412388 7.421605 7.264037 1.414956 0.000000 5.126921 2.976797 5.714950 8.616478 7.597639 4.627005 2.599653 3.431386 2.154031 4.813680 4.006732 3.921118 1.092689 6.191393 4.912338 3.456505 2.188984 6.817811 6.275378 0.000000 7.762336 8.773860 4.802136 2.906757 4.996309 2.612897 4.631170 4.014422 4.821983 2.158839 3.431598 4.937591 6.200648 1.093356 3.923651 6.311142 6.832972 2.185640 3.445968 6.924698 0.000000 8.786667 7.694080 7.432649 4.995709 2.905296 4.634390 2.619341 4.824372 4.023145 3.431601 2.159640 6.209907 4.924419 3.923706 1.093395 6.849239 6.288532 3.445916 2.185085 4.774189 5.016911 0.000000 0.4117017 0.0743801 0.0629985 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= 211 211 211 211 211 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 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= 8515 NPrTT= 41416 LenC2= 7232 LenP2D= 23000. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 3.32D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -2015.15089205449 -2015.18783636261 -0.036944308120 -2015.30570359465 -0.117867232043 -2015.31034232288 -0.004638728235 -2015.36564932923 -0.055307006344 -2015.36705530302 -0.001405973788 -2015.36759735406 -0.000542051046 -2015.36761029408 -0.000012940018 -2015.36761553137 -0.000005237288 -2015.36761595180 -0.000000420429 -2015.36761602236 -0.000000070558 -2015.36761602388 -0.000000001523 -2015.36761602464 -0.000000000763 -2015.36761602468 -0.000000000040 -2015.36761602469 -0.000000000010 -2015.36761602 15 1.992246758652e+03 -7.993014882678e+03 2.363746911153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081663. IVT= 169110 IEndB= 169110 NGot= 402653184 MDV= 96116194 LenX= 96116194 LenY= 96066469 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.11053607e-02 4.33610038e-01 -1.32189006e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.008958719 -0.005954600 0.000025043 -0.014604817 0.008075844 0.000003014 0.001023670 -0.027307627 -0.000006811 0.031879841 -0.019392569 0.000009509 0.033568448 0.016713800 -0.000007258 -0.003319822 -0.028566223 0.000004170 -0.001175424 0.029183926 -0.000010558 -0.012139937 -0.001106922 -0.000002264 -0.024982693 0.004639380 0.000008842 0.024378046 -0.003782688 0.000000328 0.025083730 0.002609557 -0.000003165 0.002991312 0.010797466 0.000042382 0.007216995 0.005942797 0.000005350 -0.007398388 -0.003261916 -0.000008646 -0.006874951 0.003687597 -0.000008998 -0.019174841 -0.003085368 -0.000072798 0.004582894 0.006638046 0.000003721 -0.015630221 0.005299760 -0.000037633 -0.016147470 -0.004051917 0.000054457 0.001307098 0.002881413 -0.000000222 -0.001008904 -0.003395900 0.000002364 -0.000615847 0.003436146 -0.000000826 0.033568448 0.011693251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2015.38379441857 -2015.38413893012 -0.000344511548 -2015.38408110314 0.000057826974 -2015.38424373140 -0.000162628259 -2015.38424951817 -0.000005786770 -2015.38424999476 -0.000000476590 -2015.38425014166 -0.000000146902 -2015.38425014517 -0.000000003508 -2015.38425014755 -0.000000002378 -2015.38425014764 -0.000000000092 -2015.38425014761 0.000000000036 -2015.38425014768 -0.000000000070 -2015.38425015 12 1.990965121925e+03 -7.925910666204e+03 2.331043969078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081663. IVT= 169110 IEndB= 169110 NGot= 402653184 MDV= 96116194 LenX= 96116194 LenY= 96066469 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.00037 0.05619 -0.37594 -0.01290 -0.14255 -0.70986 0.26658 0.90789 0.00058 -0.11358 0.00304 0.34593 0.01592 0.00008 0.99962 0.00065 0.00013 0.96531 0.61733 0.15126 0.62881 0.00188 -2.46150 0.08650 -0.97030 1.49816 -0.59818 -0.00002 -0.92012 0.84396 -1.28540 -0.00066 1.00595 -0.00028 0.40061 0.00113 -0.79567 -0.09627 0.02531 -0.66593 -0.22077 0.19885 -0.14269 0.00016 0.26971 0.31511 0.24975 -1.43390 0.79747 0.43247 0.46104 -1.75644 0.47906 -0.96354 -0.04176 -1.78517 0.75344 0.11321 -0.63004 -1.63487 -2.71984 -1.70508 2.58045 -0.19254 -0.35977 0.04314 -0.00005 0.00001 0.00000 -0.03973 0.00399 0.09673 0.01096 0.09530 -0.12060 0.03942 -0.23403 0.12957 0.03744 -0.08679 0.02917 -0.00312 -0.05674 0.10417 0.15735 -0.05309 0.02265 -0.00283 0.02277 0.13353 -0.03687 -0.03812 0.02745 -0.05140 0.00330 0.02461 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21637 0.79194 0.99882 1.28552 1.35976 0.22375 0.43015 0.53744 0.01138 0.01380 0.01960 1.21607 0.79174 1.07692 1.21079 1.36151 0.27927 0.39172 0.54353 0.01154 0.01187 0.01683 0.74385 1.22398 0.97517 1.00920 1.09917 0.92075 1.80438 1.78017 1.80243 0.22659 0.22898 0.22749 0.95115 0.63737 0.91763 0.92593 0.51847 0.95443 0.74384 1.22400 0.97488 1.00979 1.09466 0.92125 1.78830 1.79639 1.80259 0.22821 0.22758 0.22764 0.74216 0.84539 0.91786 0.66584 0.80939 0.96593 0.74384 1.22400 0.97488 1.00981 1.09449 0.92149 1.78654 1.79816 1.80258 0.22837 0.22743 0.22765 0.71948 0.86809 0.91779 0.63444 0.84127 0.96615 1.13232 0.85931 0.94875 0.91205 0.95907 1.16910 1.30724 0.14979 0.35052 0.46212 1.13231 0.85933 0.94682 0.91471 0.96110 1.16788 1.30866 0.15134 0.35987 0.46496 1.17429 0.81399 0.76543 0.24610 0.82026 0.87761 0.87969 -0.16208 -0.03687 0.20357 1.17434 0.81400 0.77085 0.27049 0.81526 0.89107 0.86244 -0.05960 -0.04055 0.21312 1.17434 0.81401 0.77049 0.27358 0.81050 0.89278 0.86612 -0.08472 -0.00627 0.21333 1.17434 0.81401 0.77034 0.27362 0.82798 0.87603 0.86489 -0.08551 0.00534 0.21361 1.17436 0.81391 0.72732 0.78847 0.92548 0.77978 0.86675 -0.00830 -0.03589 0.24527 1.17429 0.81404 0.74845 0.56276 0.88586 0.95761 0.80094 -0.00373 0.19339 0.21578 1.17430 0.81407 0.74712 0.56768 0.88740 0.95869 0.79657 -0.00896 0.18630 0.22002 1.17430 0.81407 0.74685 0.56524 0.88760 0.95705 0.79840 -0.00336 0.17879 0.22248 1.17443 0.81399 0.73018 0.72873 0.80984 0.88459 0.85400 -0.03921 -0.00956 0.25651 1.17446 0.81401 0.73689 0.70723 0.83286 0.86946 0.83876 0.00718 -0.04799 0.26092 1.17442 0.81399 0.73917 0.67378 0.82847 0.87631 0.85117 0.00593 -0.12041 0.24654 1.17442 0.81399 0.73924 0.67410 0.81559 0.88885 0.85103 0.00180 -0.11619 0.24626 0.50501 0.20372 0.50391 0.20219 0.50433 0.20489 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 Br Br Cl Cl Cl O O C C C C C C C C C C C C H H H 0.111477 0.088201 0.052837 0.014283 0.013539 -0.250262 -0.266975 0.418021 0.288590 0.275852 0.265370 -0.277144 -0.349397 -0.343189 -0.341413 -0.203493 -0.193778 -0.089367 -0.089098 0.291270 0.293897 0.290777 0.00000 -9.11823390e-02 4.68226718e-01 2.32101438e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2318 1.1901 0.0001 1.2125 -158.6074 -142.3566 -149.1641 -1.8923 -0.0008 0.0002 -8.5647 7.6861 0.8786 -1.8923 -0.0008 0.0002 48.1277 44.6436 -0.0102 40.0585 14.7650 -0.0030 40.9412 10.8298 -0.0007 -0.0037 -12374.0695 -2275.4158 -171.5868 4.2904 0.0226 -39.9033 0.0023 0.0532 0.0040 -2347.0919 -2134.4348 -440.5383 0.0160 0.0050 -0.8299 0 -2015.3842501 4.142E-9 0.001366 -6.3676682,5.7144441,0.6532242,-1.4068759,-0.0005715,0.0001523 C01 [X(C12H3Br2Cl3O2)] -0.0911823 0.4682267 0.0000232 @ 0.000595972 0.000224514 0.000000695 0.000066902 -0.000222252 -0.000003498 0.000053215 -0.001123568 -0.000002295 0.001018199 -0.000852136 0.000001025 0.001095427 0.000780635 0.000001945 -0.000798143 -0.002433144 0.000001753 0.000477597 0.002783403 0.000000020 -0.000434200 0.001171216 0.000002119 -0.001682769 -0.003332860 0.000002026 0.001250745 0.004108576 -0.000004217 0.000439900 -0.003811053 0.000003783 0.000664446 0.003726437 -0.000007942 -0.000264959 0.000312870 -0.000000724 0.000802050 -0.001320234 -0.000001034 0.000953549 0.001217955 0.000001502 -0.001836382 -0.000633005 0.000009773 0.001499272 -0.000333321 0.000000758 -0.001759006 0.003311517 0.000005008 -0.002095428 -0.003182588 -0.000010805 -0.000135864 -0.000387389 -0.000001586 0.000054033 0.000463873 0.000000234 0.000035443 -0.000469446 0.000001460 442.2941999999998 AuxInfo=1/0/N:13,15,14,17,19,18,11,10,9,16,12,8,2,1,5,4,3,7,6/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:22BrBrClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s3s8;s9;s10;s11;s1s12;s2s13s16;s4s14;s5s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000178223 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H3Br2Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 442.2941999999998 0 1 AuxInfo=1/0/N:13,15,14,17,19,18,11,10,9,16,12,8,2,1,5,4,3,7,6/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:22BrBrClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s3s8;s9;s10;s11;s1s12;s2s13s16;s4s14;s5s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10109.inp" -scrdir="/scratch/" chk=000178223-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 000178223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.004071 0.001362 0.010341 0.002583 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.994387e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1588.5172903769 222 494 222 78 78 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 0 442.2941999999998 AuxInfo=1/0/N:13,15,14,17,19,18,11,10,9,16,12,8,2,1,5,4,3,7,6/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:22BrBrClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s3s8;s9;s10;s11;s1s12;s2s13s16;s4s14;s5s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.462155 0.000000 3.333730 5.766520 0.000000 10.494722 10.979762 7.687034 0.000000 11.011095 10.434065 8.955257 3.291890 0.000000 5.330585 6.178362 2.934602 5.172294 6.029855 0.000000 6.180371 5.270781 5.221679 6.030430 5.175753 2.913860 0.000000 4.242030 4.767297 2.750695 6.434216 6.788780 1.411110 2.473981 0.000000 4.767573 4.200912 4.078710 6.790863 6.439758 2.475931 1.413391 1.417695 0.000000 6.599323 6.925630 4.347629 4.077432 4.614151 1.415995 2.475771 2.397875 2.787796 0.000000 6.951942 6.551815 5.290635 4.614963 4.077692 2.478490 1.415661 2.787149 2.402056 1.417917 0.000000 2.917426 4.270567 1.795124 7.593815 8.182956 2.421748 3.750130 1.409951 2.443404 3.689620 4.196981 0.000000 4.260245 2.879515 4.622831 8.171765 7.579571 3.750390 2.404186 2.448754 1.399561 4.187357 3.676140 2.828591 0.000000 7.739941 8.310400 5.092854 2.769116 4.121198 2.409851 3.749259 3.674477 4.187857 1.400065 2.444432 4.830733 5.587416 0.000000 8.334055 7.682261 6.639703 4.121402 2.769044 3.750765 2.413116 4.187378 3.680394 2.443794 1.400250 5.597230 4.816681 2.830384 0.000000 1.938866 2.955359 2.818085 8.873699 9.130982 3.731880 4.241508 2.457446 2.828768 4.855306 5.056280 1.422172 2.460098 6.105640 6.423641 0.000000 2.937952 1.946393 4.121820 9.112252 8.850499 4.232891 3.703888 2.822151 2.430598 5.038143 4.832638 2.446687 1.412388 6.406032 6.082440 1.417915 0.000000 9.010834 9.235969 6.490034 1.800960 2.811023 3.708702 4.229553 4.828924 5.035896 2.431049 2.814232 6.093862 6.401691 1.412286 2.449622 7.286354 7.401962 0.000000 9.271796 8.959808 7.154793 2.810953 1.801137 4.228784 3.710971 5.033133 4.833450 2.813249 2.431398 6.413170 6.080351 2.449179 1.412387 7.421604 7.264036 1.414956 0.000000 5.126921 2.976798 5.714951 8.616478 7.597638 4.627005 2.599653 3.431386 2.154031 4.813681 4.006732 3.921118 1.092690 6.191393 4.912338 3.456505 2.188984 6.817811 6.275377 0.000000 7.762337 8.773860 4.802136 2.906757 4.996309 2.612897 4.631170 4.014423 4.821983 2.158839 3.431598 4.937591 6.200648 1.093356 3.923651 6.311142 6.832972 2.185639 3.445968 6.924698 0.000000 8.786667 7.694081 7.432649 4.995709 2.905296 4.634389 2.619341 4.824372 4.023144 3.431601 2.159639 6.209907 4.924419 3.923706 1.093395 6.849239 6.288531 3.445916 2.185085 4.774189 5.016910 0.000000 C12H3Br2Cl3O2 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 0 442.2941999999998 AuxInfo=1/0/N:13,15,14,17,19,18,11,10,9,16,12,8,2,1,5,4,3,7,6/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:22BrBrClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s3s8;s9;s10;s11;s1s12;s2s13s16;s4s14;s5s15s18;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4117017 0.0743801 0.0629985 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= 8515 NPrTT= 41416 LenC2= 7232 LenP2D= 23000. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 222 RedAO= T EigKep= 3.32D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -2015.18918574608 -2015.21603906897 -0.026853322887 -2015.31898036661 -0.102941297647 -2015.32869260251 -0.009712235900 -2015.38218063201 -0.053488029496 -2015.38363989147 -0.001459259459 -2015.38422529836 -0.000585406895 -2015.38423870886 -0.000013410499 -2015.38424496936 -0.000006260498 -2015.38424548435 -0.000000514990 -2015.38424556959 -0.000000085241 -2015.38424557142 -0.000000001826 -2015.38424557228 -0.000000000860 -2015.38424557233 -0.000000000054 -2015.38424557236 -0.000000000029 -2015.38424557232 0.000000000040 -2015.38424557 16 1.990965130894e+03 -7.925910599523e+03 2.331043932679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082015. IVT= 169462 IEndB= 169462 NGot= 939524096 MDV= 632986754 LenX= 632986754 LenY= 632937029 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523650 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311919685. 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= 24753 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= 1.63D-14 1.45D-09 XBig12= 7.67D+02 1.58D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.63D-14 1.45D-09 XBig12= 1.44D+02 2.91D+00. 66 vectors produced by pass 2 Test12= 1.63D-14 1.45D-09 XBig12= 1.45D+00 1.82D-01. 66 vectors produced by pass 3 Test12= 1.63D-14 1.45D-09 XBig12= 4.45D-03 9.44D-03. 66 vectors produced by pass 4 Test12= 1.63D-14 1.45D-09 XBig12= 2.13D-06 2.13D-04. 26 vectors produced by pass 5 Test12= 1.63D-14 1.45D-09 XBig12= 4.20D-10 1.80D-06. 2 vectors produced by pass 6 Test12= 1.63D-14 1.45D-09 XBig12= 9.17D-14 3.76D-08. 2 vectors produced by pass 7 Test12= 1.63D-14 1.45D-09 XBig12= 4.25D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 360 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.525 2.513 208.523 0.003 0.000 67.492 601.371 4.643 442.060 0.004 -0.005 96.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1623.800S 2017-09-14T02:54:37.000+02:00 -100.73493 -100.72917 -100.72884 -18.85714 -18.85628 -10.02293 -10.02011 -10.01666 -10.01637 -10.01057 -10.00366 -10.00246 -10.00209 -10.00164 -9.95650 -9.95620 -9.95578 -9.21370 -9.20813 -9.20779 -7.04028 -7.03438 -7.03405 -7.02561 -7.02459 -7.01999 -7.01965 -7.01938 -7.01903 -1.05868 -1.02613 -0.86678 -0.85552 -0.81371 -0.80555 -0.80200 -0.77866 -0.77005 -0.73549 -0.71313 -0.70132 -0.68106 -0.63138 -0.61507 -0.58957 -0.56926 -0.54784 -0.51229 -0.48442 -0.47450 -0.46249 -0.45759 -0.44433 -0.43704 -0.43280 -0.40296 -0.39917 -0.39432 -0.39134 -0.38765 -0.38029 -0.37672 -0.37463 -0.33181 -0.32793 -0.32575 -0.31825 -0.30144 -0.30103 -0.29105 -0.28658 -0.28282 -0.27511 -0.26134 -0.25859 -0.24794 -0.23928 -0.20871 -0.10288 -0.09165 -0.08274 -0.08024 -0.06221 -0.05360 -0.04721 -0.03284 -0.00405 0.00047 0.02611 0.03746 0.04080 0.04719 0.05732 0.06447 0.06650 0.07732 0.08140 0.09993 0.11568 0.12485 0.13883 0.15398 0.17083 0.17958 0.19749 0.20132 0.22031 0.22220 0.22527 0.23943 0.25459 0.27578 0.28546 0.29686 0.30054 0.30507 0.30715 0.32030 0.32368 0.32632 0.32806 0.33654 0.34627 0.34744 0.35004 0.35993 0.36091 0.36836 0.37150 0.37160 0.38408 0.38568 0.39243 0.40442 0.41614 0.41739 0.42346 0.42365 0.44110 0.44332 0.45926 0.46702 0.47789 0.49154 0.49659 0.51452 0.52769 0.55482 0.56243 0.57116 0.57628 0.61241 0.62163 0.63202 0.64009 0.64784 0.65378 0.66393 0.68606 0.69869 0.70791 0.71254 0.71644 0.74188 0.79670 0.83026 0.83428 0.85463 0.85690 0.85993 0.86488 0.92480 0.92795 0.94211 0.95701 0.97305 0.98106 0.99602 1.01558 1.03248 1.08053 1.10145 1.14706 1.16280 1.20584 1.24722 1.29135 1.35357 1.42065 1.71955 1.76785 5.83373 5.83605 5.85345 5.87017 5.87402 5.88169 5.89915 5.90392 5.93642 7.14104 8.70742 8.73508 8.88814 8.97517 22.19446 22.24087 22.45661 22.48863 22.50678 22.54600 22.59108 22.61705 22.63376 22.64175 22.73944 22.75448 41.50959 41.51341 217.62467 217.75919 217.80330 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 Br Br Cl Cl Cl O O C C C C C C C C C C C C H H H 0.111473 0.088210 0.052850 0.014281 0.013535 -0.250250 -0.266963 0.418034 0.288562 0.275811 0.265405 -0.277150 -0.349381 -0.343179 -0.341422 -0.203467 -0.193824 -0.089386 -0.089076 0.291266 0.293897 0.290777 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br Cl Cl Cl O O C C C C C C C C C C C C 0.111473 0.088210 0.052850 0.014281 0.013535 -0.250250 -0.266963 0.418034 0.288562 0.275811 0.265405 -0.277150 -0.058116 -0.049282 -0.050646 -0.203467 -0.193824 -0.089386 -0.089076 0.00000 -1.01103486e-01 -4.66209252e-01 -2.30865815e-05 3.70524868e+02 2.51338433e+00 2.08522632e+02 3.22788870e-03 -4.54421399e-04 6.74919310e+01 -0.7076 -0.0020 -0.0018 0.0007 2.5043 8.3022 21.0519 37.6023 60.5676 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 21.0083 37.6023 60.5672 86.2792 112.4910 126.1617 136.8323 158.8921 166.6177 174.3093 191.7636 206.1876 230.2632 249.5895 281.7439 327.3638 351.4284 366.1912 384.7801 406.6346 443.6283 476.8387 520.4237 521.5612 539.8175 576.0356 594.9474 602.8449 627.4122 660.4280 682.5561 694.3603 741.0919 781.4504 847.2360 850.2624 861.3102 873.7024 895.5506 932.5897 1099.0106 1104.9723 1115.3352 1145.3589 1219.8952 1222.9862 1279.2296 1330.1591 1341.3333 1364.8242 1366.2542 1424.9267 1468.1366 1545.6519 1568.2942 1583.7109 1626.2744 3174.7921 3177.3855 3181.1172 18.6578 22.9562 31.2926 22.3009 10.0348 54.7147 10.9156 11.4271 34.9912 31.9720 21.6372 26.5540 6.5190 27.2613 7.6804 14.4731 12.2696 12.2823 15.7232 14.0204 3.1113 8.5698 8.2501 4.6272 8.0782 11.6787 12.1477 11.5189 9.2952 4.1711 8.8982 7.6851 7.8687 8.7195 1.4141 7.9145 1.3926 1.3800 9.5544 11.9651 1.7451 5.4860 7.9792 2.5154 3.3370 1.3592 4.2195 10.1796 9.4377 7.2705 8.0162 5.3369 4.0265 10.9581 8.3947 10.7419 8.7512 1.0925 1.0932 1.0928 0.0049 0.0191 0.0676 0.0978 0.0748 0.5131 0.1204 0.1700 0.5723 0.5723 0.4688 0.6651 0.2036 1.0006 0.3592 0.9138 0.8928 0.9704 1.3716 1.3659 0.3608 1.1481 1.3165 0.7416 1.3869 2.2832 2.5334 2.4664 2.1558 1.0719 2.4425 2.1831 2.5462 3.1372 0.5981 3.3711 0.6087 0.6206 4.5148 6.1312 1.2419 3.9464 5.8482 1.9442 2.9259 1.1978 4.0682 10.6118 10.0043 7.9794 8.8162 6.3845 5.1135 15.4244 12.1650 15.8738 13.6365 6.4880 6.5029 6.5155 0.0001 0.0001 0.0131 0.0146 0.0200 0.1343 0.3305 0.3455 0.1619 0.1571 0.1365 0.0289 0.5242 0.1365 0.9170 0.2045 2.7609 3.6440 13.3679 1.0161 9.3781 9.9351 0.7551 1.9224 0.0284 0.0059 0.0000 0.0662 5.6459 0.0577 22.2857 1.9654 8.1819 89.8875 0.0074 93.1457 18.7782 62.5459 107.6292 24.6007 129.3513 29.1663 7.6884 33.2962 1.0861 1.6303 243.4700 35.8291 110.9516 13.1673 72.2157 748.0643 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