Gaussian 09 GINC-KIMIK2079 CBGUSER 000271163 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 267.0212999999998 0 1 AuxInfo=1/0/N:17,16,12,15,14,9,13,11,7,8,10,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1/rA:27ClClOOOO1CCC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s3s7;s7;s4s6s8;s5s9;s9;s1s11;s2s12;s13s14;s4;s5;s7;s8;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15455.inp" -scrdir="/scratch/" chk=000271163.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271163 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 11 12 12 13 14 15 16 16 16 17 17 17 13 14 7 8 10 16 11 17 10 8 9 18 10 19 11 12 13 14 20 15 15 21 22 23 24 25 26 27 1.7118 1.7191 1.4682 1.4535 1.3817 1.4546 1.3667 1.4471 1.2012 1.5134 1.4827 1.0994 1.5072 1.1003 1.4055 1.4099 1.4245 1.389 1.0972 1.3867 1.4038 1.0932 1.0947 1.0946 1.0954 1.0923 1.096 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 11 3 3 8 8 9 3 3 7 7 10 7 7 11 4 4 6 5 5 9 9 9 14 1 1 11 2 2 12 13 13 14 4 4 4 22 22 23 5 5 5 25 25 26 4 5 7 7 7 7 7 8 8 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 16 16 16 17 17 17 17 17 17 16 17 9 18 9 18 18 10 19 10 19 19 11 12 12 6 8 8 9 13 13 14 20 20 11 15 15 12 15 15 14 21 21 22 23 24 23 24 24 25 26 27 26 27 27 116.5864 120.8356 116.1508 112.1745 119.9195 119.473 116.5962 115.3504 114.3219 121.1932 121.3144 113.3685 123.7954 117.289 118.9152 122.5647 108.3057 129.0727 129.4563 110.9468 119.566 120.3042 118.9101 120.7839 119.0645 119.66 121.2754 119.5135 118.7903 121.6961 118.2421 120.9518 120.8059 109.3467 102.7293 109.6551 112.1411 110.7121 111.9415 110.8186 110.8712 100.8232 112.61 110.6708 110.454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 17 17 11 11 11 9 9 18 18 3 3 8 8 18 18 3 3 7 7 19 19 7 7 12 12 7 7 11 11 5 5 9 9 9 9 20 20 1 1 11 11 2 2 12 12 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 16 16 16 11 11 17 17 17 8 8 8 8 9 9 9 9 9 9 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 15 15 15 15 6 8 22 23 24 9 13 25 26 27 10 19 10 19 11 12 11 12 11 12 4 6 4 6 4 6 5 13 5 13 14 20 14 20 1 15 1 15 2 15 2 15 14 21 14 21 13 21 13 21 1.5619 179.0464 -64.3433 176.3934 57.2197 14.8115 -167.2549 56.5458 -69.2694 173.7516 -153.1155 2.5388 3.6001 159.2545 160.8976 -18.8608 93.9923 -85.7661 -63.3724 116.8692 100.0601 -82.6708 32.0217 -150.7091 -125.4178 51.8513 -1.7847 -179.5659 177.97 0.1888 179.81 0.2958 0.0394 -179.4748 1.5815 -178.3189 179.7473 -0.1531 179.8276 -0.3156 -0.6674 179.1893 179.988 0.1247 -0.1122 -179.9755 -179.7938 0.0697 0.3485 -179.788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 162 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 27 27 27 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= 42580 LenC2= 7380 LenP2D= 23826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.15D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00170 0.00234 0.00418 0.01000 0.01697 0.02021 0.02077 0.02090 0.02123 0.02136 0.02181 0.02285 0.02486 0.02686 0.02899 0.04039 0.04668 0.04748 0.10044 0.10163 0.10606 0.10694 0.11102 0.12242 0.14573 0.15518 0.15791 0.15978 0.16019 0.16125 0.16292 0.17094 0.17481 0.18423 0.19003 0.20268 0.21272 0.22040 0.23525 0.23813 0.24893 0.25000 0.25168 0.25685 0.26361 0.26694 0.29039 0.30225 0.31626 0.33406 0.33624 0.33818 0.33841 0.33985 0.34090 0.34216 0.34283 0.34321 0.34385 0.34483 0.35882 0.36039 0.37842 0.38998 0.39161 0.42300 0.44885 0.45875 0.47112 0.47258 0.49016 0.53904 0.67939 0.97379 RFO step: Lambda=-2.16803086D-07. 1 2 3 0.00143953 0.00000125 0.00000000 0.00000104 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 3.43751 3.43798 2.84290 2.85052 2.62499 2.80480 2.65554 2.80500 2.36766 2.86268 2.82316 2.06821 2.83905 2.07171 2.69232 2.67504 2.67906 2.65229 2.06745 2.65946 2.66219 2.06467 2.08409 2.07563 2.08374 2.08516 2.09080 2.07832 2.01665 2.03561 2.03475 1.98858 2.11248 2.02270 2.03878 2.06100 1.99749 2.12467 2.07407 1.97827 2.07816 2.10567 2.09935 2.16667 1.95841 2.15795 2.05939 2.15336 2.06725 2.08070 2.08122 2.12049 2.09499 2.05787 2.12964 2.08347 2.06881 2.13090 2.05819 2.10687 2.11808 1.92205 1.82820 1.92039 1.94310 1.90776 1.94131 1.94209 1.92434 1.82957 1.92287 1.91933 1.92382 0.04344 -3.11679 -1.07097 3.12119 1.03313 1.98757 -1.24113 1.10056 -1.03848 -3.10869 -2.60013 0.03078 0.04081 2.67172 -2.85451 0.28996 2.21810 -0.92061 -0.41846 2.72602 0.75109 -2.40903 -0.46990 2.65317 -3.12632 -0.00326 -0.05610 -3.11498 3.08262 0.02374 3.13413 -0.04920 -0.00454 3.09531 0.02136 -3.07960 3.07547 -0.02549 3.13127 -0.01432 0.03239 -3.11320 -3.09430 0.03698 0.00748 3.13877 -3.13266 0.01931 0.01290 -3.11832 -0.00004 0.00000 -0.00001 -0.00011 0.00002 -0.00001 -0.00013 -0.00004 -0.00006 0.00001 -0.00004 0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00008 0.00002 0.00001 -0.00005 -0.00003 -0.00005 0.00009 -0.00005 0.00004 -0.00005 0.00003 0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00009 0.00012 -0.00002 -0.00004 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00015 -0.00021 -0.00005 0.00000 0.00009 0.00006 -0.00012 -0.00005 0.00013 0.00009 0.00000 0.00007 -0.00001 -0.00007 0.00005 0.00003 -0.00007 -0.00002 -0.00006 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00011 -0.00011 -0.00001 -0.00006 -0.00028 0.00030 -0.00008 0.00001 0.00005 0.00003 0.00001 0.00010 -0.00008 -0.00002 -0.00002 0.00001 0.00001 -0.00015 0.00014 0.00003 -0.00004 -0.00024 0.00030 -0.00005 0.00004 0.00001 -0.00003 -0.00005 0.00008 -0.00007 0.00008 -0.00001 0.00000 -0.00001 -0.00008 0.00006 0.00003 0.00001 0.00005 0.00004 -0.00002 -0.00005 -0.00010 0.00009 -0.00011 0.00004 0.00105 0.00100 0.00104 0.00056 0.00086 0.00143 0.00143 0.00131 -0.00028 -0.00006 -0.00029 -0.00007 -0.00167 -0.00183 -0.00160 -0.00176 -0.00144 -0.00159 0.00065 0.00080 0.00079 0.00094 0.00058 0.00073 0.00022 -0.00007 0.00038 0.00009 0.00009 0.00038 -0.00007 0.00022 -0.00059 -0.00037 -0.00030 -0.00008 -0.00015 0.00003 -0.00042 -0.00025 0.00026 0.00029 0.00004 0.00007 0.00016 0.00013 -0.00002 -0.00005 -0.00025 -0.00006 -0.00011 -0.00023 0.00014 -0.00004 -0.00018 -0.00001 -0.00005 0.00020 -0.00010 0.00007 -0.00014 -0.00002 -0.00004 0.00003 -0.00005 0.00002 0.00002 -0.00002 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00031 -0.00002 -0.00007 -0.00026 -0.00006 -0.00021 0.00039 -0.00015 0.00034 -0.00026 0.00013 0.00002 -0.00005 -0.00010 0.00014 0.00006 -0.00007 0.00001 -0.00019 0.00025 -0.00003 -0.00013 -0.00001 0.00013 -0.00004 0.00014 -0.00009 0.00010 -0.00007 -0.00003 0.00014 -0.00001 -0.00013 0.00001 -0.00015 0.00005 0.00008 0.00007 -0.00007 -0.00004 -0.00017 0.00021 0.00004 -0.00001 -0.00004 -0.00035 -0.00034 0.00229 0.00227 0.00241 -0.00079 -0.00044 -0.00188 -0.00180 -0.00179 -0.00020 -0.00045 0.00017 -0.00008 -0.00047 -0.00025 -0.00029 -0.00006 -0.00049 -0.00027 -0.00031 -0.00030 -0.00011 -0.00010 0.00009 0.00010 0.00027 -0.00008 0.00004 -0.00030 -0.00003 -0.00021 0.00020 0.00001 0.00034 -0.00013 0.00068 0.00021 -0.00009 0.00001 0.00011 0.00020 -0.00047 -0.00049 -0.00001 -0.00004 -0.00001 0.00002 -0.00010 -0.00008 -0.00011 0.00008 -0.00031 -0.00028 0.00014 0.00005 -0.00012 -0.00013 -0.00010 0.00033 -0.00001 0.00007 -0.00007 -0.00003 -0.00011 0.00008 -0.00002 -0.00006 0.00000 -0.00008 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00031 -0.00013 -0.00018 -0.00027 -0.00013 -0.00049 0.00070 -0.00023 0.00035 -0.00021 0.00017 0.00003 0.00005 -0.00018 0.00013 0.00004 -0.00006 0.00002 -0.00034 0.00039 0.00000 -0.00017 -0.00025 0.00043 -0.00009 0.00018 -0.00008 0.00007 -0.00012 0.00005 0.00007 0.00006 -0.00014 0.00000 -0.00016 -0.00003 0.00014 0.00010 -0.00006 0.00001 -0.00012 0.00019 -0.00001 -0.00011 0.00006 -0.00046 -0.00030 0.00334 0.00327 0.00345 -0.00022 0.00042 -0.00046 -0.00037 -0.00048 -0.00048 -0.00051 -0.00012 -0.00015 -0.00215 -0.00208 -0.00189 -0.00182 -0.00193 -0.00186 0.00033 0.00050 0.00068 0.00084 0.00067 0.00083 0.00049 -0.00015 0.00042 -0.00021 0.00006 0.00016 0.00013 0.00023 -0.00025 -0.00050 0.00039 0.00013 -0.00023 0.00004 -0.00032 -0.00004 -0.00021 -0.00020 0.00003 0.00004 0.00015 0.00014 -0.00012 -0.00013 3.43739 3.43806 2.84259 2.85024 2.62513 2.80485 2.65542 2.80487 2.36756 2.86300 2.82315 2.06829 2.83899 2.07168 2.69220 2.67512 2.67904 2.65223 2.06745 2.65938 2.66217 2.06469 2.08407 2.07564 2.08373 2.08514 2.09083 2.07831 2.01634 2.03548 2.03457 1.98830 2.11235 2.02220 2.03948 2.06077 1.99784 2.12446 2.07424 1.97830 2.07821 2.10550 2.09947 2.16671 1.95835 2.15797 2.05905 2.15375 2.06725 2.08053 2.08097 2.12091 2.09490 2.05805 2.12957 2.08354 2.06869 2.13095 2.05826 2.10693 2.11795 1.92205 1.82804 1.92035 1.94324 1.90785 1.94125 1.94210 1.92422 1.82976 1.92286 1.91922 1.92388 0.04298 -3.11708 -1.06763 3.12446 1.03657 1.98735 -1.24071 1.10010 -1.03884 -3.10917 -2.60061 0.03026 0.04069 2.67157 -2.85666 0.28788 2.21621 -0.92243 -0.42039 2.72416 0.75142 -2.40853 -0.46922 2.65401 -3.12566 -0.00242 -0.05561 -3.11512 3.08304 0.02353 3.13420 -0.04904 -0.00441 3.09554 0.02111 -3.08010 3.07586 -0.02535 3.13104 -0.01428 0.03207 -3.11324 -3.09451 0.03678 0.00751 3.13881 -3.13251 0.01945 0.01278 -3.11845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000031 0.006714 0.001439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.283539e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 11 12 12 13 14 15 16 16 16 17 17 17 13 14 7 8 10 16 11 17 10 8 9 18 10 19 11 12 13 14 20 15 15 21 22 23 24 25 26 27 1.8191 1.8193 1.5044 1.5084 1.3891 1.4842 1.4053 1.4843 1.2529 1.5149 1.4939 1.0945 1.5024 1.0963 1.4247 1.4156 1.4177 1.4035 1.094 1.4073 1.4088 1.0926 1.1029 1.0984 1.1027 1.1034 1.1064 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 11 3 3 8 8 9 3 3 7 7 10 7 7 11 4 4 6 5 5 9 9 9 14 1 1 11 2 2 12 13 13 14 4 4 4 22 22 23 5 5 5 25 25 26 4 5 7 7 7 7 7 8 8 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 16 16 16 17 17 17 17 17 17 16 17 9 18 9 18 18 10 19 10 19 19 11 12 12 6 8 8 9 13 13 14 20 20 11 15 15 12 15 15 14 21 21 22 23 24 23 24 24 25 26 27 26 27 27 115.5454 116.6318 116.5827 113.9371 121.0362 115.8919 116.8135 118.0863 114.4479 121.7348 118.8355 113.3467 119.0699 120.6461 120.2838 124.141 112.2087 123.6412 117.9944 123.3787 118.4445 119.2153 119.2451 121.495 120.0339 117.9073 122.0195 119.374 118.5339 122.0917 117.9254 120.7148 121.3571 110.1252 104.7479 110.03 111.3315 109.3064 111.2288 111.2737 110.2567 104.8264 110.1721 109.9696 110.2268 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 10 10 10 17 17 11 11 11 9 9 18 18 3 3 8 8 18 18 3 3 7 7 19 19 7 7 12 12 7 7 11 11 5 5 9 9 9 9 20 20 1 1 11 11 2 2 12 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 10 10 16 16 16 11 11 17 17 17 8 8 8 8 9 9 9 9 9 9 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 15 15 15 6 8 22 23 24 9 13 25 26 27 10 19 10 19 11 12 11 12 11 12 4 6 4 6 4 6 5 13 5 13 14 20 14 20 1 15 1 15 2 15 2 15 14 21 14 21 13 21 13 2.489 -178.5787 -61.3623 178.8307 59.1938 113.8794 -71.1117 63.0572 -59.5004 -178.1147 -148.9764 1.7633 2.3385 153.0782 -163.5516 16.6136 127.0878 -52.747 -23.976 156.1892 43.0341 -138.0273 -26.9233 152.0153 -179.1252 -0.1866 -3.2144 -178.475 176.6211 1.3605 179.5727 -2.8189 -0.2601 177.3483 1.2237 -176.4482 176.2116 -1.4603 179.4085 -0.8205 1.8558 -178.3732 -177.2906 2.1189 0.4286 179.8382 -179.4882 1.1063 0.739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.0212999999998 AuxInfo=1/0/N:17,16,12,15,14,9,13,11,7,8,10,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1/rA:27ClClOOOO1CCC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s3s7;s7;s4s6s8;s5s9;s9;s1s11;s2s12;s13s14;s4;s5;s7;s8;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.369163 0.000000 6.476450 5.206366 0.000000 6.949256 7.922804 3.258795 0.000000 2.753736 5.860464 4.511192 4.245925 0.000000 8.302724 8.197289 3.258076 2.266841 5.845228 0.000000 5.254203 5.152861 1.468160 2.818238 3.103953 3.733896 0.000000 6.106759 5.895358 1.453535 2.342837 3.887890 2.448784 1.513350 0.000000 4.011361 4.006093 2.504544 4.096070 2.506896 5.014701 1.482706 2.593652 0.000000 7.202580 7.385831 2.502056 1.381716 4.699166 1.201163 2.631438 1.507176 3.933372 0.000000 2.707131 4.509637 3.806169 4.566488 1.366705 5.821594 2.547927 3.523358 1.405453 4.688678 0.000000 4.501788 2.690215 2.808713 5.249577 3.738456 5.768567 2.470487 3.371221 1.409947 4.831093 2.424774 0.000000 1.711768 3.972769 4.926801 5.979291 2.299818 7.122107 3.835312 4.767875 2.445466 6.029782 1.424515 2.790082 0.000000 3.977398 1.719077 4.185389 6.481762 4.143196 7.051358 3.757984 4.631821 2.427711 6.111947 2.790566 1.389026 2.394957 0.000000 2.683706 2.692644 5.094383 6.814869 3.604264 7.667387 4.319046 5.233331 2.838147 6.646680 2.450132 2.439070 1.386683 1.403798 0.000000 8.158031 9.369837 4.562528 1.454604 5.415492 2.694913 4.245199 3.707050 5.533406 2.413300 5.917280 6.694949 7.325745 7.930975 8.228887 0.000000 4.148452 6.854914 4.301750 3.135768 1.447128 5.070253 2.899359 3.550491 3.020613 3.927434 2.447367 4.417854 3.659383 5.154539 4.872157 4.139521 0.000000 5.585546 5.875510 2.140709 2.580207 3.249713 3.982300 1.099415 2.266310 2.206065 2.855125 2.983384 3.243675 4.315761 4.469670 4.928479 3.858538 2.678006 0.000000 5.987935 5.702905 2.154248 3.151120 4.068645 2.831948 2.287291 1.100287 2.846173 2.190375 3.635233 3.431157 4.689406 4.513388 5.069421 4.432700 4.012971 3.221655 0.000000 5.598978 2.851700 2.389605 5.348507 4.654569 5.536522 2.644424 3.338227 2.165108 4.740354 3.415173 1.097240 3.887285 2.166425 3.434103 6.754252 5.119570 3.410153 3.461484 0.000000 2.849587 2.848706 6.148782 7.885903 4.462320 8.719994 5.411910 6.295833 3.931341 7.715897 3.445603 3.428222 2.162721 2.176617 1.093216 9.291517 5.806071 6.006307 6.063524 4.335006 0.000000 8.457870 9.860236 5.138743 2.090245 5.777604 2.727484 4.860659 4.070648 6.059108 2.724086 6.354087 7.223862 7.717946 8.412732 8.652190 1.094650 4.579404 4.658852 4.564570 7.316910 9.689593 0.000000 8.005147 9.680559 5.131308 2.003915 5.265596 3.741396 4.556333 4.339787 5.737326 3.264261 5.939041 6.991191 7.326645 8.164719 8.334376 1.094595 3.866650 3.969354 5.119385 7.161039 9.374507 1.816472 0.000000 8.992323 9.705327 4.654874 2.094686 6.257465 2.655623 4.626017 4.058586 6.033350 2.677928 6.608131 7.066594 8.030214 8.376527 8.824020 1.095415 5.009829 4.195507 4.858047 6.964056 9.907127 1.801768 1.814976 0.000000 4.606160 6.845210 4.161387 3.182271 2.100248 5.239033 2.772150 3.730521 3.053498 4.071348 2.743968 4.383228 3.969265 5.203972 5.059852 4.146403 1.092348 2.177599 4.421031 4.987625 6.017571 4.815529 3.765075 4.860463 0.000000 4.820533 6.997928 3.788112 2.268586 2.103670 4.062693 2.577049 2.769761 3.054255 2.967252 2.831457 4.441851 4.149691 5.344940 5.250219 3.349213 1.095973 2.542213 3.202515 4.998505 6.238998 3.676574 3.312385 4.251227 1.820689 0.000000 4.307242 7.755583 5.373761 3.771643 1.975654 5.782854 3.992853 4.523699 4.053406 4.715663 3.257283 5.428973 4.245122 6.039061 5.566076 4.490278 1.100438 3.716891 4.911274 6.185700 6.399030 4.805579 4.031555 5.455002 1.803563 1.804174 0.000000 0.5560542 0.2201548 0.1633361 -18.79066 -10.05297 -9.99129 -9.98896 -9.98704 -9.96821 -9.96730 -9.96376 -9.95559 -9.94005 -9.92701 -9.92220 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71065 -100.70865 -18.83027 -18.80688 -18.80660 -18.79066 -10.05297 -9.99129 -9.98896 -9.98704 -9.96821 -9.96730 -9.96376 -9.95559 -9.94005 -9.92701 -9.92220 -9.19176 -9.18994 -7.01738 -7.01529 -7.00377 -7.00254 -7.00173 -7.00124 -1.05936 -1.02561 -1.00212 -0.97660 -0.84538 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0.74382 1.22404 0.97447 1.00954 1.09190 0.91635 1.80129 1.78603 1.80156 0.22692 0.22806 0.22755 0.91129 0.71769 0.90710 0.87557 0.58127 0.94051 0.74381 1.22405 0.97432 1.00988 1.08752 0.92384 1.79559 1.79099 1.80253 0.22742 0.22772 0.22754 0.83784 0.78010 0.91852 0.78251 0.68712 0.96361 1.13265 0.85894 0.97374 0.96746 1.21580 0.98592 1.14156 0.39657 0.27288 0.30872 1.13236 0.85931 0.95026 0.87666 1.10493 1.12418 1.20855 0.30111 0.30940 0.41080 1.13226 0.85940 0.94303 0.88171 1.06629 1.12227 1.27159 0.21288 0.30769 0.44274 1.13247 0.85918 0.97765 0.83518 1.17759 1.15895 1.06936 0.27316 0.35013 0.34233 1.17433 0.81390 0.75893 0.59063 0.91836 0.74649 0.92989 0.08242 0.04989 0.13903 1.17432 0.81397 0.76249 0.57014 0.88144 0.80877 0.91025 0.06915 0.08903 0.10277 1.17424 0.81395 0.74836 0.35669 0.89953 0.90904 0.83690 -0.11758 -0.16424 0.22107 1.17454 0.81392 0.81062 0.20258 0.93611 0.78660 0.76178 0.04924 0.09714 0.13628 1.17434 0.81380 0.76721 0.29638 0.88317 0.83734 0.84792 -0.10665 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-7.6918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.0212999999998 AuxInfo=1/0/N:17,16,12,15,14,9,13,11,7,8,10,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1/rA:27ClClOOOO1CCC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s3s7;s7;s4s6s8;s5s9;s9;s1s11;s2s12;s13s14;s4;s5;s7;s8;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.539752 0.000000 6.633144 5.435844 0.000000 7.703079 8.027142 2.901256 0.000000 3.127283 6.041402 4.288871 4.687667 0.000000 8.266828 7.909419 3.656717 2.335139 5.641784 0.000000 5.322197 5.314381 1.504397 2.887099 2.811848 3.752471 0.000000 6.463696 5.774613 1.508430 2.400889 4.009443 2.431553 1.514864 0.000000 4.126364 4.108344 2.550794 4.349242 2.425704 4.901308 1.493950 2.619226 0.000000 7.478517 7.263245 2.581921 1.389085 4.719503 1.252910 2.635540 1.502362 3.941097 0.000000 2.810753 4.638314 3.840597 5.077472 1.405253 5.758899 2.515952 3.740213 1.424713 4.835785 0.000000 4.631695 2.790109 2.915086 5.308624 3.727191 5.518023 2.528178 3.198979 1.415570 4.685946 2.463271 0.000000 1.819052 4.086663 4.981241 6.468727 2.485304 6.960811 3.807694 4.927365 2.442086 6.121304 1.417700 2.814080 0.000000 4.080229 1.819299 4.311118 6.639458 4.222185 6.766415 3.807002 4.534632 2.431710 6.001890 2.819093 1.403529 2.412918 0.000000 2.772342 2.782632 5.197519 7.163456 3.771179 7.424206 4.337091 5.277463 2.843268 6.641814 2.471058 2.460784 1.407323 1.408770 0.000000 8.917950 9.483636 4.327205 1.484236 5.844350 2.749433 4.355231 3.767809 5.796038 2.431185 6.416899 6.778064 7.814482 8.099553 8.581197 0.000000 3.362941 6.890638 5.119572 5.398145 1.484341 6.765833 3.782973 5.136081 3.492658 5.745564 2.459271 4.724718 3.204830 5.112060 4.516512 6.443534 0.000000 5.396308 6.231725 2.190230 2.538152 2.497834 3.987106 1.094452 2.222747 2.214682 2.798781 2.731979 3.457416 4.133419 4.624422 4.926138 3.901347 3.185894 0.000000 6.536265 5.279806 2.201375 3.363983 4.482868 2.631175 2.258016 1.096302 2.832166 2.182749 3.983857 3.024192 4.953288 4.237983 5.086066 4.605527 5.760154 3.152144 0.000000 5.725686 2.941038 2.521617 5.203970 4.595323 5.273711 2.732215 3.010265 2.171177 4.496721 3.448515 1.094048 3.907743 2.184314 3.455178 6.653720 5.580908 3.760264 2.741460 0.000000 2.895295 2.923175 6.261741 8.248822 4.659787 8.443221 5.429515 6.339420 3.935769 7.703882 3.459429 3.452123 2.178301 2.186379 1.092577 9.658556 5.279206 6.001146 6.080876 4.361630 0.000000 8.871430 9.822116 4.973566 2.132055 5.858475 2.734669 4.749143 4.127586 6.081957 2.732027 6.548588 7.127804 7.909074 8.380118 8.750477 1.102852 6.532802 4.293266 4.840082 7.106347 9.798713 0.000000 9.139505 9.996582 4.753224 2.058981 6.014719 3.812861 4.748106 4.458857 6.185865 3.308173 6.704996 7.246693 8.121550 8.554493 8.967692 1.098378 6.363532 4.091796 5.408507 7.171319 10.045162 1.817692 0.000000 9.778008 9.824609 4.607403 2.130716 6.753275 2.734013 4.940651 4.101189 6.400849 2.714817 7.183665 7.221094 8.560908 8.583627 9.204899 1.102667 7.420113 4.662744 4.815976 6.938781 10.286181 1.798965 1.816426 0.000000 2.672723 6.891679 5.964860 6.468523 2.146928 7.721363 4.632229 6.008760 4.038271 6.730686 2.790688 5.089837 3.025449 5.180739 4.326454 7.534050 1.103418 4.178881 6.520929 6.046308 4.895840 7.591343 7.464834 8.506897 0.000000 4.061676 6.812702 4.708851 5.207553 2.136492 6.818627 3.585385 5.033260 3.442469 5.686100 2.751079 4.603351 3.589524 5.108394 4.717337 6.300570 1.106404 2.931447 5.762533 5.338545 5.531658 6.572055 6.120794 7.225144 1.812082 0.000000 4.112686 7.898059 5.639486 5.339368 2.061140 6.791120 4.299494 5.502993 4.289246 5.838765 3.334248 5.614277 4.155634 6.096612 5.512197 6.171541 1.099798 3.517145 6.200873 6.418262 6.268921 6.150017 6.005507 7.216522 1.804435 1.809720 0.000000 0.4854414 0.2080051 0.1557918 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= 195 196 197 197 197 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 42580 LenC2= 7289 LenP2D= 23196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.74D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1644.74370203787 -1644.70602793270 0.037674105168 -1644.90825483991 -0.202226907205 -1644.83948557294 0.068769266966 -1645.00491969473 -0.165434121790 -1645.01377281044 -0.008853115708 -1645.01473388205 -0.000961071612 -1645.01491968508 -0.000185803026 -1645.01492646037 -0.000006775287 -1645.01499366994 -0.000067209575 -1645.01499275879 0.000000911150 -1645.01499394987 -0.000001191076 -1645.01499407907 -0.000000129201 -1645.01499415504 -0.000000075974 -1645.01499415920 -0.000000004161 -1645.01499415942 -0.000000000220 -1645.01499415942 0.000000000001 -1645.01499415943 -0.000000000010 -1645.01499416 18 1.640341863877e+03 -6.730000307297e+03 2.020638359057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27658571e+00 -1.21106919e+00 5.55993683e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.018239164 -0.042780254 -0.008405633 -0.030392488 0.038176500 -0.001760493 -0.005097268 0.036294319 0.013662771 -0.011831919 -0.007509327 0.008588950 0.004654687 -0.008029770 -0.001410993 0.049404068 0.041859201 -0.032821660 0.005284787 -0.011263151 0.000452042 0.009647360 -0.009557135 -0.011027456 -0.003815961 0.004762253 0.000560657 -0.046990437 -0.031773686 0.022218169 -0.017572101 -0.003891488 -0.004050270 0.005965464 0.007071733 0.002660100 0.014217773 0.033424179 0.006484558 0.014848726 -0.024682719 -0.000438101 -0.006768413 0.005124386 -0.000621576 0.002572870 -0.004626746 0.004419451 0.001333149 -0.015389924 -0.008460353 0.003669452 0.000280473 -0.005563870 -0.002989773 -0.002269639 0.001616241 -0.000519605 -0.002836039 -0.000423698 -0.000004668 -0.000339350 0.000062822 0.005567078 -0.001767146 -0.003018773 0.005950581 -0.003333774 0.001593993 0.005361372 0.001487558 0.001532036 0.003621131 0.001342294 0.007102144 0.004428007 0.000105706 0.003171640 0.007695293 0.000121544 0.003877301 0.049404068 0.015478079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1645.04532251681 -1645.04537707205 -0.000054555241 -1645.04537665403 0.000000418016 -1645.04546605167 -0.000089397633 -1645.04546558699 0.000000464676 -1645.04546626429 -0.000000677302 -1645.04546636446 -0.000000100172 -1645.04546640199 -0.000000037532 -1645.04546640283 -0.000000000840 -1645.04546640293 -0.000000000097 -1645.04546640296 -0.000000000025 -1645.04546640296 0.000000000001 -1645.04546640 12 1.639186871473e+03 -6.644190731797e+03 1.978489038161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725378 -100.716355 -18.824048 -18.805014 -18.803264 -18.777830 -10.046054 -9.996297 -9.991805 -9.987570 -9.986604 -9.985329 -9.962623 -9.960375 -9.953225 -9.946452 -9.938201 -9.204279 -9.195326 -7.030249 -7.021267 -7.016300 -7.015763 -7.007268 -7.006903 -1.027288 -0.992003 -0.980822 -0.947476 -0.839084 -0.805252 -0.774661 -0.717020 -0.698249 -0.693587 -0.649497 -0.638883 -0.625533 -0.560679 -0.552465 -0.528111 -0.495776 -0.488223 -0.469083 -0.459141 -0.438317 -0.436762 -0.425954 -0.419273 -0.415353 -0.407507 -0.403313 -0.386046 -0.381695 -0.378457 -0.367220 -0.362911 -0.350402 -0.331543 -0.325240 -0.321583 -0.310773 -0.289436 -0.281416 -0.279197 -0.273565 -0.258613 -0.251425 -0.247286 -0.231788 -0.224968 -0.089631 -0.069465 -0.065104 -0.049946 -0.013016 0.022751 0.026589 0.031012 0.055478 0.073317 0.083565 0.094308 0.110924 0.116244 0.125121 0.135786 0.142485 0.151215 0.152585 0.158684 0.163851 0.171821 0.186084 0.193310 0.205193 0.207590 0.217551 0.220693 0.235092 0.242719 0.248255 0.254173 0.266647 0.273108 0.284788 0.292885 0.300820 0.306524 0.313622 0.326251 0.333067 0.344983 0.349228 0.358116 0.368899 0.370548 0.374800 0.382854 0.389813 0.395816 0.408581 0.418974 0.428249 0.447354 0.462252 0.481589 0.495932 0.501070 0.514665 0.525883 0.537186 0.547312 0.588704 0.590351 0.613460 0.629783 0.646210 0.671667 0.677395 0.688873 0.696106 0.703371 0.735527 0.743964 0.766126 0.769379 0.782575 0.803882 0.804951 0.811291 0.835892 0.853715 0.868872 0.880065 0.901321 0.901873 0.946859 0.954923 0.981942 0.997160 1.006502 1.022572 1.036478 1.061228 1.070438 1.084670 1.088078 1.133421 1.139099 1.151764 1.166419 1.177948 1.253013 1.318271 1.354972 1.398603 1.623942 1.661854 1.709450 1.713470 5.859910 5.869240 5.889004 5.895744 5.897783 5.918322 8.770717 8.845927 22.233800 22.374592 22.485206 22.491819 22.506002 22.533822 22.588440 22.617191 22.660447 22.663158 22.758103 41.479889 41.483422 41.530810 41.534469 217.666994 217.757457 137.016875 137.016872 29.115939 29.117344 29.117715 29.117106 15.956681 15.955434 15.955311 15.956115 15.955471 15.955680 15.958405 15.958562 15.953536 15.953889 15.953417 21.398276 21.398167 20.479022 20.478926 20.497608 20.497988 20.497714 20.497772 2.456637 2.350684 2.510487 2.824360 1.892056 2.600609 2.319645 2.096919 1.792367 2.001923 1.840955 1.824904 1.614511 1.830317 1.728946 1.709955 1.560446 1.489813 1.581799 1.684358 1.627715 1.431705 1.303873 1.814072 1.953893 1.221700 1.646499 1.517231 1.679132 1.209980 1.600333 1.754999 1.815277 1.665872 1.841188 2.187664 2.015955 2.403639 2.355311 2.169465 2.297747 2.238628 2.255820 1.904914 2.262497 1.946810 2.007215 1.940530 1.835142 2.700994 2.738664 2.063314 2.090558 2.090555 2.293297 1.484836 1.331778 1.834587 1.503380 1.763880 1.393356 1.474614 1.372930 1.900471 1.416976 1.512403 1.190519 1.422304 1.664523 1.975505 1.248461 2.222457 1.201909 1.323442 1.382016 1.676742 1.408599 1.267128 1.654768 1.847538 1.632226 2.149742 1.747059 1.543622 1.663261 1.637911 1.959480 1.674826 1.632127 2.109149 2.299524 2.185956 2.115265 2.146837 1.933642 1.922200 2.289452 1.922085 1.887681 1.974616 1.726301 2.408058 2.262241 2.929350 2.300003 1.823190 2.300765 2.627177 2.056730 2.187811 3.020374 3.075774 2.648367 3.110677 2.970947 3.044991 2.807581 2.545970 2.647168 2.569769 2.719790 2.606203 2.692457 2.722144 2.681850 2.604452 2.940780 2.830872 2.686783 2.967526 2.824892 2.900939 2.869179 2.919019 2.963662 2.929572 2.964031 2.750378 2.560509 2.665910 2.846928 3.053757 2.696538 3.047720 3.156574 2.831926 3.226253 3.329333 2.860169 3.152542 3.061519 2.928345 5.066775 5.148168 5.389961 5.428116 16.518141 16.516759 16.557909 16.552254 16.557986 16.513170 34.842551 34.897072 57.409822 57.409457 57.404005 57.391647 57.394562 57.410554 57.394640 57.394188 57.397948 57.390516 57.384045 105.849844 105.846397 105.840823 105.841624 561.893308 561.992649 1.639186871473D+03 PT9136.300S 2018-03-16T06:51:45.000+01:00 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 23 24 25 26 27 Cl Cl O O O O C C C C C C C C C C C H H H H H H H H H H 0.035046 -0.004889 -0.254251 -0.277564 -0.239859 -0.175985 -0.203889 -0.182321 0.322047 0.231174 0.256041 -0.331372 -0.314277 -0.153823 -0.226749 -0.498150 -0.536961 0.267790 0.268345 0.294687 0.277152 0.244325 0.231684 0.251317 0.213314 0.265074 0.242093 0.00000 -18.77783 -10.04605 -9.99630 -9.99181 -9.98757 -9.98660 -9.98533 -9.96262 -9.96037 -9.95322 -9.94645 -9.93820 -9.20428 -9.19533 -7.03025 -7.02127 -7.01630 -7.01576 -7.00727 -7.00690 -1.02729 -0.99200 -0.98082 -0.94748 -0.83908 -0.80525 -0.77466 -0.71702 -0.69825 -0.69359 -0.64950 -0.63888 -0.62553 -0.56068 -0.55247 -0.52811 -0.49578 -0.48822 -0.46908 -0.45914 -0.43832 -0.43676 -0.42595 -0.41927 -0.41535 -0.40751 -0.40331 -0.38605 -0.38169 -0.37846 -0.36722 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72538 -100.71636 -18.82405 -18.80501 -18.80326 -18.77783 -10.04605 -9.99630 -9.99181 -9.98757 -9.98660 -9.98533 -9.96262 -9.96037 -9.95322 -9.94645 -9.93820 -9.20428 -9.19533 -7.03025 -7.02127 -7.01630 -7.01576 -7.00727 -7.00690 -1.02729 -0.99200 -0.98082 -0.94748 -0.83908 -0.80525 -0.77466 -0.71702 -0.69825 -0.69359 -0.64950 -0.63888 -0.62553 -0.56068 -0.55247 -0.52811 -0.49578 -0.48822 -0.46908 -0.45914 -0.43832 -0.43676 -0.42595 -0.41927 -0.41535 -0.40751 -0.40331 -0.38605 -0.38169 -0.37846 -0.36722 -0.36291 -0.35040 -0.33154 -0.32524 -0.32158 -0.31077 -0.28944 -0.28142 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-0.01717 -0.16887 0.31125 0.54100 0.83328 -0.91050 -0.83018 -1.01256 -0.56294 -0.39580 -0.02654 -0.71608 -0.25234 0.15700 0.06989 0.17319 -0.02066 0.06332 0.07949 0.36414 -0.04727 -0.05298 0.00926 0.00756 -0.00654 -0.00289 0.01953 -0.03204 -0.04653 0.00582 0.04138 0.01150 -0.13111 0.00137 -0.00192 -0.01559 0.00058 0.00621 0.01530 0.00158 0.00579 -0.00488 0.04485 0.00370 -0.00607 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97480 1.01000 1.09091 0.92861 1.79960 1.78632 1.80139 0.22740 0.22850 0.22779 0.88512 0.71510 0.90176 0.88540 0.64476 0.94928 0.74384 1.22401 0.97473 1.01011 1.09041 0.92808 1.79593 1.78890 1.80259 0.22776 0.22832 0.22777 0.83741 0.74772 0.91647 0.82442 0.69548 0.97626 1.13277 0.85887 0.98081 0.97443 1.24378 1.05834 0.99544 0.42460 0.31750 0.28895 1.13240 0.85929 0.95291 0.89114 1.04178 1.18666 1.18737 0.24169 0.38958 0.37840 1.13233 0.85942 0.94129 0.91176 1.22018 1.05488 1.15353 0.40924 0.22878 0.37431 1.13256 0.85912 0.97980 0.85423 1.22728 1.07829 1.06180 0.37388 0.37910 0.28379 1.17439 0.81388 0.75758 0.64503 0.91035 0.83144 0.83253 0.07101 0.08387 0.10598 1.17440 0.81392 0.76155 0.61020 0.89637 0.89048 0.79078 0.08778 0.12280 0.06518 1.17435 0.81387 0.75582 0.41797 0.89768 0.91134 0.79659 -0.13845 -0.21633 0.21296 1.17462 0.81397 0.80841 0.22709 0.89482 0.75452 0.79871 0.03222 0.13428 0.08328 1.17438 0.81387 0.76320 0.32257 0.86421 0.83655 0.84402 -0.04521 -0.02846 0.18469 1.17433 0.81399 0.74834 0.56369 0.89835 0.95028 0.78184 -0.02865 0.19520 0.20928 1.17446 0.81388 0.74095 0.70686 0.90843 0.79462 0.84235 0.01337 0.01633 0.24502 1.17447 0.81396 0.74550 0.67468 0.88686 0.81700 0.83800 -0.03354 -0.03859 0.24049 1.17435 0.81404 0.75161 0.52732 0.94827 0.88279 0.79510 0.16709 -0.03371 0.20962 1.17437 0.81431 0.75267 0.67313 0.67914 0.96515 0.98405 0.05979 0.19642 0.19717 1.17439 0.81430 0.74867 0.69262 0.98485 0.83351 0.80439 0.20877 0.13225 0.12177 0.50900 0.21259 0.50975 0.21929 0.50543 0.19984 0.50624 0.20990 0.50927 0.24521 0.51257 0.25099 0.50925 0.24386 0.51005 0.24935 0.51229 0.26425 0.51279 0.24405 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O O C C C C C C C C C C C H H H H H H H H H H -0.024584 -0.040209 -0.275477 -0.261209 -0.285713 -0.229850 -0.226052 -0.213468 0.374215 0.278077 0.270184 -0.306640 -0.256288 -0.118833 -0.236471 -0.496200 -0.515517 0.278413 0.270962 0.294737 0.283853 0.245518 0.236438 0.246891 0.240608 0.223457 0.243157 0.00000 4.33915753e-01 -1.25707898e+00 7.67105603e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1029 -3.1952 1.9498 3.9022 -102.8431 -111.1275 -117.6738 -5.4912 5.5938 -6.0953 7.7051 -0.5794 -7.1257 -5.4912 5.5938 -6.0953 209.3147 -9.1272 10.0818 47.4724 -33.7089 30.9297 25.1148 -8.9566 18.2423 9.2782 -5009.7292 -2182.8068 -398.8746 -278.9396 123.0025 -185.3024 -18.7184 -52.8315 30.0337 -1390.4453 -1090.9130 -454.2319 53.7484 -21.7868 -96.7969 0 -1645.0454664 4.36E-9 4.543E-5 5.7285341,-0.4307552,-5.2977789,-4.082587,4.1588338,-4.5317132 C01 [X(C11H10Cl2O4)] 0.4339158 -1.257079 0.7671056 @ 0.000019736 0.000037569 0.000015828 -0.000012703 -0.000006965 0.000003968 0.000070956 -0.000057505 -0.000111193 0.000007444 0.000009451 0.000081141 -0.000055839 0.000131521 0.000075603 -0.000024774 -0.000004078 0.000058751 -0.000127493 -0.000092056 -0.000006327 -0.000075439 0.000101598 0.000051084 0.000000173 -0.000007766 0.000019195 0.000017719 -0.000018019 -0.000057891 0.000007598 -0.000168107 -0.000067102 -0.000012331 0.000032377 0.000010381 -0.000024542 0.000016618 -0.000009224 0.000002409 -0.000035823 0.000000836 0.000070892 0.000016933 0.000023418 0.000009064 0.000011099 -0.000065103 0.000010571 -0.000006711 -0.000023667 0.000090719 0.000022774 0.000016664 0.000016669 -0.000013133 -0.000014812 0.000021455 0.000006132 0.000003847 -0.000009843 0.000005884 -0.000007300 -0.000007641 0.000007548 -0.000007357 -0.000008701 -0.000002378 0.000002673 -0.000008349 -0.000006875 0.000016332 0.000017951 0.000013449 -0.000011350 0.000007194 0.000013929 -0.000003620 -0.000002894 -0.000007469 0.000005225 267.0212999999998 AuxInfo=1/0/N:17,16,12,15,14,9,13,11,7,8,10,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1/rA:27ClClOOOO1CCC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s3s7;s7;s4s6s8;s5s9;s9;s1s11;s2s12;s13s14;s4;s5;s7;s8;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000271163 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.0212999999998 0 1 AuxInfo=1/0/N:17,16,12,15,14,9,13,11,7,8,10,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1/rA:27ClClOOOO1CCC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s3s7;s7;s4s6s8;s5s9;s9;s1s11;s2s12;s13s14;s4;s5;s7;s8;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7352.inp" -scrdir="/scratch/" chk=000271163-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271163 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000054 0.028996 0.007556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.831565e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1381.4693479341 206 472 206 71 71 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.0212999999998 AuxInfo=1/0/N:17,16,12,15,14,9,13,11,7,8,10,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1/rA:27ClClOOOO1CCC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s3s7;s7;s4s6s8;s5s9;s9;s1s11;s2s12;s13s14;s4;s5;s7;s8;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.539752 0.000000 6.633143 5.435844 0.000000 7.703079 8.027143 2.901257 0.000000 3.127283 6.041402 4.288870 4.687666 0.000000 8.266828 7.909420 3.656717 2.335139 5.641784 0.000000 5.322197 5.314381 1.504397 2.887099 2.811849 3.752471 0.000000 6.463696 5.774614 1.508430 2.400889 4.009444 2.431553 1.514864 0.000000 4.126364 4.108344 2.550793 4.349241 2.425704 4.901308 1.493949 2.619226 0.000000 7.478516 7.263245 2.581921 1.389085 4.719502 1.252911 2.635540 1.502361 3.941096 0.000000 2.810752 4.638314 3.840597 5.077473 1.405253 5.758899 2.515952 3.740213 1.424713 4.835785 0.000000 4.631694 2.790109 2.915085 5.308625 3.727191 5.518024 2.528178 3.198979 1.415570 4.685946 2.463271 0.000000 1.819051 4.086664 4.981241 6.468728 2.485305 6.960812 3.807694 4.927366 2.442087 6.121305 1.417700 2.814079 0.000000 4.080229 1.819300 4.311117 6.639459 4.222184 6.766415 3.807002 4.534632 2.431710 6.001889 2.819093 1.403529 2.412918 0.000000 2.772342 2.782633 5.197518 7.163456 3.771179 7.424206 4.337091 5.277463 2.843268 6.641814 2.471058 2.460783 1.407323 1.408770 0.000000 8.917949 9.483636 4.327205 1.484235 5.844350 2.749433 4.355231 3.767808 5.796037 2.431185 6.416899 6.778064 7.814483 8.099552 8.581196 0.000000 3.362941 6.890639 5.119572 5.398145 1.484342 6.765834 3.782973 5.136082 3.492658 5.745565 2.459271 4.724718 3.204830 5.112061 4.516512 6.443534 0.000000 5.396307 6.231725 2.190230 2.538152 2.497834 3.987106 1.094452 2.222747 2.214682 2.798781 2.731979 3.457417 4.133419 4.624422 4.926138 3.901347 3.185894 0.000000 6.536264 5.279805 2.201376 3.363984 4.482867 2.631175 2.258016 1.096302 2.832165 2.182749 3.983857 3.024192 4.953288 4.237982 5.086065 4.605527 5.760154 3.152144 0.000000 5.725686 2.941038 2.521617 5.203970 4.595323 5.273711 2.732216 3.010265 2.171177 4.496720 3.448516 1.094049 3.907744 2.184315 3.455178 6.653720 5.580909 3.760264 2.741460 0.000000 2.895294 2.923175 6.261741 8.248821 4.659787 8.443221 5.429514 6.339420 3.935769 7.703881 3.459428 3.452122 2.178300 2.186378 1.092576 9.658555 5.279207 6.001146 6.080875 4.361630 0.000000 8.871430 9.822116 4.973567 2.132055 5.858475 2.734670 4.749143 4.127586 6.081957 2.732028 6.548589 7.127804 7.909075 8.380118 8.750477 1.102852 6.532803 4.293266 4.840082 7.106347 9.798713 0.000000 9.139505 9.996582 4.753224 2.058981 6.014719 3.812862 4.748106 4.458858 6.185864 3.308173 6.704996 7.246693 8.121551 8.554493 8.967691 1.098378 6.363532 4.091796 5.408507 7.171319 10.045161 1.817692 0.000000 9.778008 9.824610 4.607403 2.130716 6.753275 2.734013 4.940651 4.101189 6.400849 2.714817 7.183665 7.221095 8.560909 8.583627 9.204899 1.102667 7.420113 4.662744 4.815976 6.938781 10.286181 1.798965 1.816427 0.000000 2.672723 6.891679 5.964860 6.468524 2.146928 7.721364 4.632230 6.008761 4.038271 6.730686 2.790688 5.089836 3.025449 5.180739 4.326454 7.534050 1.103418 4.178881 6.520929 6.046309 4.895840 7.591344 7.464834 8.506898 0.000000 4.061675 6.812702 4.708850 5.207553 2.136493 6.818627 3.585385 5.033261 3.442469 5.686099 2.751078 4.603351 3.589524 5.108395 4.717337 6.300570 1.106404 2.931447 5.762533 5.338546 5.531658 6.572055 6.120793 7.225144 1.812083 0.000000 4.112686 7.898060 5.639486 5.339368 2.061141 6.791121 4.299495 5.502993 4.289246 5.838765 3.334248 5.614277 4.155635 6.096613 5.512198 6.171540 1.099799 3.517145 6.200873 6.418263 6.268922 6.150017 6.005506 7.216522 1.804436 1.809720 0.000000 C11H10Cl2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.0212999999998 AuxInfo=1/0/N:17,16,12,15,14,9,13,11,7,8,10,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1/rA:27ClClOOOO1CCC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3;s3s7;s7;s4s6s8;s5s9;s9;s1s11;s2s12;s13s14;s4;s5;s7;s8;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4854414 0.2080051 0.1557918 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= 42580 LenC2= 7289 LenP2D= 23196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.74D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 195 196 196 196 196 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1644.78570784709 -1644.71357787983 0.072129967261 -1644.92161076555 -0.208032885727 -1644.89341414925 0.028196616307 -1645.03104594098 -0.137631791737 -1645.04363420400 -0.012588263012 -1645.04505119157 -0.001416987574 -1645.04535134870 -0.000300157129 -1645.04536217102 -0.000010822325 -1645.04547345591 -0.000111284884 -1645.04547186429 0.000001591621 -1645.04547382456 -0.000001960277 -1645.04547386882 -0.000000044251 -1645.04547398965 -0.000000120838 -1645.04547399692 -0.000000007264 -1645.04547399719 -0.000000000269 -1645.04547399721 -0.000000000023 -1645.04547399724 -0.000000000027 -1645.04547400 18 1.639186804869e+03 -6.644190538384e+03 1.978488911584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 402653184 MDV= 175201284 LenX= 175201284 LenY= 175158407 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746199. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.14D-14 1.19D-09 XBig12= 3.27D+02 8.78D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.14D-14 1.19D-09 XBig12= 1.00D+02 2.03D+00. 81 vectors produced by pass 2 Test12= 1.14D-14 1.19D-09 XBig12= 7.77D-01 1.41D-01. 81 vectors produced by pass 3 Test12= 1.14D-14 1.19D-09 XBig12= 8.03D-04 2.20D-03. 71 vectors produced by pass 4 Test12= 1.14D-14 1.19D-09 XBig12= 1.17D-07 3.62D-05. 12 vectors produced by pass 5 Test12= 1.14D-14 1.19D-09 XBig12= 1.55D-11 3.93D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.19D-09 XBig12= 3.49D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 410 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.254 7.473 177.531 -4.651 -1.863 90.210 319.314 4.189 334.069 -6.520 1.035 173.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1544.100S 2018-03-16T06:59:00.000+01:00 -100.72536 -100.71637 -18.82405 -18.80501 -18.80327 -18.77784 -10.04606 -9.99630 -9.99181 -9.98757 -9.98661 -9.98534 -9.96262 -9.96037 -9.95323 -9.94646 -9.93820 -9.20426 -9.19534 -7.03023 -7.02128 -7.01628 -7.01574 -7.00728 -7.00692 -1.02729 -0.99201 -0.98082 -0.94748 -0.83908 -0.80525 -0.77466 -0.71702 -0.69825 -0.69359 -0.64950 -0.63888 -0.62553 -0.56068 -0.55247 -0.52811 -0.49577 -0.48823 -0.46909 -0.45914 -0.43832 -0.43677 -0.42595 -0.41927 -0.41535 -0.40750 -0.40331 -0.38605 -0.38170 -0.37846 -0.36722 -0.36291 -0.35040 -0.33154 -0.32524 -0.32159 -0.31077 -0.28943 -0.28141 -0.27920 -0.27357 -0.25861 -0.25143 -0.24729 -0.23179 -0.22497 -0.08963 -0.06947 -0.06511 -0.04995 -0.01302 0.02275 0.02660 0.03101 0.05548 0.07332 0.08354 0.09431 0.11092 0.11624 0.12513 0.13580 0.14250 0.15121 0.15260 0.15869 0.16383 0.17183 0.18608 0.19331 0.20520 0.20758 0.21751 0.22070 0.23509 0.24274 0.24823 0.25416 0.26664 0.27311 0.28476 0.29289 0.30083 0.30655 0.31363 0.32625 0.33307 0.34498 0.34925 0.35812 0.36889 0.37052 0.37480 0.38283 0.38979 0.39581 0.40859 0.41897 0.42825 0.44735 0.46223 0.48158 0.49594 0.50106 0.51467 0.52589 0.53721 0.54730 0.58871 0.59036 0.61348 0.62980 0.64622 0.67165 0.67742 0.68888 0.69611 0.70335 0.73554 0.74395 0.76615 0.76938 0.78257 0.80391 0.80496 0.81130 0.83590 0.85373 0.86889 0.88006 0.90133 0.90187 0.94687 0.95492 0.98193 0.99714 1.00650 1.02257 1.03646 1.06122 1.07043 1.08468 1.08808 1.13343 1.13908 1.15175 1.16642 1.17795 1.25299 1.31828 1.35496 1.39859 1.62392 1.66185 1.70943 1.71348 5.85990 5.86922 5.88902 5.89578 5.89781 5.91833 8.77072 8.84593 22.23380 22.37459 22.48521 22.49182 22.50601 22.53381 22.58843 22.61718 22.66044 22.66315 22.75810 41.47988 41.48342 41.53080 41.53447 217.66700 217.75746 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O O C C C C C C C C C C C H H H H H H H H H H -0.024600 -0.040281 -0.275457 -0.261185 -0.285733 -0.229809 -0.226062 -0.213399 0.373889 0.277969 0.270093 -0.306286 -0.256165 -0.118682 -0.236602 -0.496228 -0.515333 0.278385 0.270927 0.294689 0.283892 0.245531 0.236449 0.246910 0.240571 0.223428 0.243090 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 Cl O O O O C C C C C C C C C C C -0.024600 -0.040281 -0.275457 -0.261185 -0.285733 -0.229809 0.052323 0.057528 0.373889 0.277969 0.270093 -0.011598 -0.256165 -0.118682 0.047290 0.232661 0.191757 0.00000 3.16876983e-01 1.32568375e+00 -7.06732289e-01 2.00253961e+02 7.47338687e+00 1.77531254e+02 -4.65122050e+00 -1.86301796e+00 9.02104327e+01 -1.9623 -1.1694 -0.0033 -0.0027 -0.0007 8.8015 22.6495 41.5262 45.8983 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4972 41.5171 45.8969 64.2086 68.7230 90.2139 100.9569 125.7391 130.9273 157.3238 168.0521 182.8184 208.4867 228.9910 257.3548 278.7442 284.7362 330.7522 354.3967 389.2670 424.6085 437.5687 534.2328 543.9494 560.1690 596.3795 652.6497 683.3203 691.6808 740.3812 764.1646 792.9969 806.6551 820.1098 861.2915 901.2609 910.1216 944.0628 983.7604 1062.0719 1074.4838 1087.2497 1107.8635 1114.0700 1135.8715 1148.9047 1149.2189 1179.5799 1206.1218 1240.2511 1258.3199 1283.0103 1347.9615 1375.4495 1400.0729 1420.4867 1425.6390 1451.5477 1453.1663 1457.8744 1462.1352 1475.2428 1561.6556 1588.9741 1634.5203 2979.4453 3007.7919 3081.9332 3111.0313 3132.6132 3134.5052 3149.4884 3155.7673 3167.2711 3182.7717 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