Gaussian 09 GINC-KIMIK2024 CBGUSER 000153801 EM64L-G09RevD.01 1-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 251.59460639999992 0 1 AuxInfo=1/0/N:15,10,14,13,9,12,11,1,3,4,8,7,5,6,2/E:(9,10)/CRV:4.3,6.3,12.1,14.1/rA:25ClSFFOO1O1NCCCC3C3CCHHHHHHHHHH/rB:;;;;;;;s8;s2s9;s2s3s4;s5s6s9;s7s8;s1s11;s13;s9;s10;s10;s8;s14;s14;s15;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4182.inp" -scrdir="/scratch/" chk=000153801.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000153801 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 35 32 19 19 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 1 0 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 11 13 14 14 15 15 15 14 10 11 11 11 12 25 12 13 9 13 19 10 12 16 17 18 14 15 20 21 22 23 24 1.7852 1.8237 1.8125 1.3576 1.3576 1.3545 0.9809 1.2251 1.2282 1.4417 1.3862 1.0162 1.5308 1.5197 1.0979 1.0955 1.0955 1.5179 1.5053 1.094 1.094 1.0935 1.0934 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 9 9 13 8 8 8 10 10 12 2 2 2 9 9 17 2 2 2 3 3 4 5 5 6 7 7 8 1 1 1 11 11 20 13 13 13 22 22 23 2 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 25 13 19 19 10 12 16 12 16 16 9 17 18 17 18 18 3 4 14 4 14 14 6 9 9 8 15 15 11 20 21 20 21 21 22 23 24 23 24 24 98.3543 111.9656 123.277 117.859 118.8591 111.9665 111.921 106.5625 112.3653 108.1131 105.4479 113.762 108.3592 107.5711 109.8049 109.1904 107.9799 110.0812 110.0888 110.0628 107.049 109.753 109.7572 122.9409 113.2947 123.7604 125.7875 121.842 112.362 110.3177 106.2819 106.776 111.7528 111.7646 109.6849 109.7065 109.4976 110.2289 109.2226 108.677 109.4882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 25 25 13 13 13 19 19 19 9 9 19 19 8 8 8 12 12 12 16 16 16 8 8 10 10 16 16 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 2 2 2 2 2 2 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 11 11 11 12 12 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 9 17 18 3 4 14 6 9 10 12 16 10 12 16 7 15 7 15 2 17 18 2 17 18 2 17 18 5 6 5 6 5 6 1 20 21 1 20 21 1 20 21 22 23 24 22 23 24 -179.9986 -57.5758 58.9272 -58.8977 58.8831 179.9978 0.279 179.5729 88.0509 -144.7497 -29.9637 -91.1401 36.0593 150.8453 -0.0173 178.9335 179.1661 -1.8831 67.2513 -54.3718 -172.5837 -59.7088 178.668 60.4562 -175.662 62.7148 -55.497 -5.0483 174.239 121.9362 -58.7766 -120.516 58.7713 -177.0507 -59.0407 64.3139 61.6484 179.6584 -56.987 -55.7377 62.2723 -174.373 -11.3702 108.4855 -131.0073 169.6317 -70.5126 49.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 150 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 25 25 25 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= 7021 NPrTT= 34796 LenC2= 6037 LenP2D= 19144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.16D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00278 0.00303 0.00443 0.00662 0.00752 0.01153 0.01516 0.01841 0.02287 0.03563 0.03727 0.04627 0.05035 0.05697 0.05751 0.05904 0.06201 0.06623 0.06981 0.07708 0.07806 0.08239 0.11499 0.13768 0.14939 0.15403 0.15985 0.16025 0.16082 0.16165 0.16305 0.16685 0.18346 0.18448 0.19727 0.20415 0.21767 0.22461 0.23103 0.24190 0.24456 0.25029 0.25436 0.26198 0.26753 0.27868 0.28492 0.30901 0.31898 0.32812 0.33794 0.34061 0.34276 0.34353 0.34375 0.34421 0.34536 0.34688 0.39501 0.41935 0.44929 0.46683 0.48363 0.51190 0.52558 0.53913 0.83441 0.92341 RFO step: Lambda=-2.58710221D-07. 1 2 3 0.00231254 0.00000314 0.00000000 0.00000260 0.00000010 0.00000010 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 A39 A40 A41 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 3.52915 3.58501 3.56130 2.71552 2.70371 2.64281 1.87940 2.35257 2.40314 2.76551 2.61821 1.93019 2.93787 2.88341 2.09766 2.08089 2.08129 2.87976 2.87685 2.07553 2.07842 2.08536 2.08532 2.08488 1.76814 1.91666 2.09794 2.05365 2.13120 1.97438 1.96581 1.88815 1.93430 1.82191 1.86984 1.98893 1.82378 1.88867 1.89080 1.94378 1.92407 1.93512 1.93323 1.89821 1.83038 1.93461 1.93214 2.15221 1.96008 2.17079 2.11261 2.14471 2.02587 1.95889 1.86492 1.86191 1.91533 1.92287 1.93897 1.90539 1.90269 1.97955 1.87009 1.90129 1.90172 1.71683 -2.50580 -0.45559 -1.39635 0.62826 2.75541 0.07281 -3.05388 1.29576 -2.77699 -0.71361 -1.87499 0.33545 2.39883 -0.02530 3.11578 -3.13641 0.00467 0.91921 -1.10251 3.06179 -1.30782 2.95365 0.83476 2.96782 0.94610 -1.17278 -0.18241 2.97427 2.04930 -1.07721 -2.25651 0.90017 3.02665 -1.18571 0.95458 0.89491 2.96574 -1.17716 -1.12872 0.94210 3.08239 -1.02343 1.01413 3.13624 2.11869 -2.12694 -0.00483 0.00001 0.00004 -0.00008 0.00014 0.00001 0.00010 0.00005 0.00002 -0.00007 0.00001 0.00004 0.00000 0.00008 0.00002 0.00001 0.00002 0.00001 0.00007 0.00003 0.00002 0.00001 0.00003 0.00005 -0.00002 0.00007 0.00000 -0.00005 0.00000 0.00005 -0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00002 -0.00004 0.00001 0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00009 -0.00007 -0.00002 0.00006 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00001 0.00001 0.00001 -0.00005 0.00003 -0.00002 0.00002 0.00001 0.00004 0.00004 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00004 0.00002 0.00001 0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00007 -0.00014 -0.00043 0.00029 -0.00013 0.00009 -0.00002 -0.00012 -0.00015 0.00002 0.00006 0.00001 0.00019 0.00007 -0.00007 -0.00004 0.00001 -0.00001 0.00008 0.00003 -0.00001 -0.00005 0.00006 0.00000 0.00002 0.00000 -0.00004 -0.00007 0.00014 -0.00016 0.00010 0.00005 -0.00009 0.00011 0.00001 -0.00037 0.00045 0.00019 -0.00007 -0.00007 -0.00008 -0.00006 0.00019 -0.00001 -0.00017 0.00005 0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00008 -0.00008 0.00003 -0.00008 0.00009 -0.00005 0.00005 -0.00010 0.00017 -0.00009 0.00016 -0.00020 0.00173 0.00173 0.00195 0.00050 0.00037 0.00049 -0.00020 -0.00002 -0.00018 -0.00035 -0.00025 0.00129 0.00111 0.00122 0.00016 -0.00027 -0.00137 -0.00180 -0.00017 -0.00046 -0.00026 -0.00010 -0.00039 -0.00019 -0.00013 -0.00042 -0.00021 -0.00082 -0.00064 -0.00104 -0.00085 -0.00095 -0.00076 -0.00066 -0.00076 -0.00081 -0.00061 -0.00071 -0.00076 -0.00043 -0.00053 -0.00058 0.00262 0.00248 0.00226 0.00305 0.00291 0.00270 -0.00011 0.00012 -0.00029 0.00020 0.00008 0.00009 0.00010 0.00009 -0.00002 0.00002 0.00006 0.00000 0.00010 0.00000 0.00004 0.00005 0.00005 0.00019 0.00003 0.00004 0.00002 0.00009 0.00008 -0.00006 -0.00019 -0.00005 -0.00011 0.00004 0.00008 0.00015 -0.00009 0.00004 0.00002 0.00007 -0.00019 -0.00015 -0.00003 0.00010 0.00020 0.00023 -0.00038 -0.00008 0.00028 -0.00003 -0.00018 0.00008 -0.00008 0.00004 0.00002 -0.00006 0.00006 0.00001 -0.00006 -0.00014 0.00008 0.00016 -0.00019 0.00004 0.00005 0.00006 -0.00017 -0.00007 -0.00011 0.00017 0.00011 0.00026 0.00040 0.00000 0.00143 0.00133 0.00140 -0.00053 -0.00072 0.00079 0.00085 0.00059 0.00118 0.00125 0.00098 -0.00002 0.00083 -0.00043 0.00042 -0.00072 -0.00072 -0.00053 -0.00072 -0.00072 -0.00053 -0.00055 -0.00055 -0.00036 0.00036 0.00016 0.00049 0.00030 0.00049 0.00029 0.00179 0.00168 0.00165 0.00185 0.00174 0.00171 0.00207 0.00196 0.00193 0.00023 0.00004 0.00002 -0.00064 -0.00083 -0.00085 -0.00004 -0.00003 -0.00072 0.00049 -0.00004 0.00018 0.00007 -0.00003 -0.00017 0.00004 0.00012 0.00000 0.00029 0.00008 -0.00003 0.00001 0.00005 0.00018 0.00010 0.00007 0.00001 0.00004 0.00014 -0.00005 -0.00017 -0.00005 -0.00015 -0.00003 0.00022 -0.00002 0.00000 0.00009 -0.00007 0.00018 -0.00018 -0.00052 0.00041 0.00028 0.00013 0.00016 -0.00046 -0.00014 0.00047 -0.00003 -0.00035 0.00013 -0.00008 0.00004 0.00005 -0.00009 0.00005 0.00003 -0.00008 -0.00006 0.00000 0.00019 -0.00027 0.00013 0.00001 0.00011 -0.00027 0.00010 -0.00020 0.00033 -0.00008 0.00200 0.00214 0.00194 0.00194 0.00171 0.00188 -0.00073 -0.00073 0.00061 0.00050 0.00034 0.00247 0.00236 0.00220 0.00014 0.00056 -0.00181 -0.00138 -0.00089 -0.00118 -0.00078 -0.00082 -0.00111 -0.00072 -0.00068 -0.00097 -0.00057 -0.00047 -0.00047 -0.00054 -0.00055 -0.00047 -0.00047 0.00113 0.00092 0.00084 0.00124 0.00103 0.00095 0.00164 0.00143 0.00135 0.00285 0.00252 0.00228 0.00241 0.00208 0.00185 3.52912 3.58499 3.56058 2.71601 2.70367 2.64299 1.87947 2.35253 2.40297 2.76555 2.61833 1.93019 2.93816 2.88349 2.09763 2.08090 2.08135 2.87995 2.87695 2.07559 2.07843 2.08540 2.08546 2.08483 1.76797 1.91662 2.09780 2.05363 2.13142 1.97437 1.96582 1.88824 1.93422 1.82209 1.86966 1.98841 1.82420 1.88895 1.89092 1.94394 1.92361 1.93498 1.93370 1.89818 1.83003 1.93474 1.93206 2.15225 1.96013 2.17070 2.11266 2.14473 2.02579 1.95883 1.86492 1.86211 1.91506 1.92300 1.93898 1.90550 1.90242 1.97965 1.86989 1.90162 1.90163 1.71882 -2.50367 -0.45365 -1.39441 0.62996 2.75729 0.07208 -3.05462 1.29636 -2.77649 -0.71327 -1.87252 0.33781 2.40103 -0.02516 3.11634 -3.13822 0.00329 0.91832 -1.10368 3.06101 -1.30864 2.95254 0.83404 2.96714 0.94514 -1.17336 -0.18288 2.97380 2.04875 -1.07776 -2.25698 0.89970 3.02778 -1.18479 0.95542 0.89615 2.96677 -1.17621 -1.12708 0.94354 3.08374 -1.02059 1.01665 3.13852 2.12110 -2.12485 -0.00298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000033 0.008361 0.002313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.978220e-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 1 2 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 11 13 14 14 15 15 15 14 10 11 11 11 12 25 12 13 9 13 19 10 12 16 17 18 14 15 20 21 22 23 24 1.8675 1.8971 1.8846 1.437 1.4307 1.3985 0.9945 1.2449 1.2717 1.4634 1.3855 1.0214 1.5547 1.5258 1.11 1.1012 1.1014 1.5239 1.5224 1.0983 1.0999 1.1035 1.1035 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 9 9 13 8 8 8 10 10 12 2 2 2 9 9 17 2 2 2 3 3 4 5 5 6 7 7 8 1 1 1 11 11 20 13 13 13 22 22 23 2 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 25 13 19 19 10 12 16 12 16 16 9 17 18 17 18 18 3 4 14 4 14 14 6 9 9 8 15 15 11 20 21 20 21 21 22 23 24 23 24 24 101.3068 109.8168 120.2033 117.6657 122.109 113.1239 112.6327 108.1828 110.8271 104.3875 107.134 113.9576 104.4952 108.2128 108.3347 111.3703 110.2413 110.874 110.7659 108.7596 104.8731 110.8448 110.7036 123.3125 112.3044 124.3771 121.0437 122.8827 116.0736 112.2361 106.852 106.6798 109.7402 110.1723 111.0949 109.1708 109.0163 113.42 107.1485 108.936 108.9603 -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 = 0.0001|-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 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 11 11 11 10 10 10 25 25 13 13 13 19 19 19 9 9 19 19 8 8 8 12 12 12 16 16 16 8 8 10 10 16 16 2 2 2 3 3 3 4 4 4 7 7 7 8 8 2 2 2 2 2 2 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 10 10 10 11 11 11 12 12 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 9 17 18 3 4 14 6 9 10 12 16 10 12 16 7 15 7 15 2 17 18 2 17 18 2 17 18 5 6 5 6 5 6 1 20 21 1 20 21 1 20 21 22 23 24 22 23 98.3669 -143.5719 -26.1035 -80.0049 35.9966 157.8734 4.1715 -174.9747 74.2414 -159.1099 -40.8868 -107.4288 19.22 137.4431 -1.4494 178.5212 -179.7031 0.2675 52.6668 -63.169 175.4277 -74.9327 169.2315 47.8281 170.0436 54.2078 -67.1955 -10.4513 170.4132 117.4161 -61.7194 -129.2885 51.5759 173.4141 -67.9363 54.6933 51.2746 169.9242 -67.4461 -64.6711 53.9784 176.6081 -58.6383 58.1054 179.6934 121.3917 -121.8646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.59460639999992 AuxInfo=1/0/N:15,10,14,13,9,12,11,1,3,4,8,7,5,6,2/E:(9,10)/CRV:4.3,6.3,12.1,14.1/rA:25ClSFFOO1O1NCCCC3C3CCHHHHHHHHHH/rB:;;;;;;;s8;s2s9;s2s3s4;s5s6s9;s7s8;s1s11;s13;s9;s10;s10;s8;s14;s14;s15;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.360014 0.000000 3.024262 2.611137 0.000000 2.961360 2.611241 2.183303 0.000000 8.068277 3.764366 5.831836 6.156970 0.000000 7.552340 3.758421 4.809687 5.786343 2.267234 0.000000 8.317150 4.893826 6.307343 5.402426 4.697547 5.148947 0.000000 7.387695 3.273340 5.358036 4.829574 2.597722 3.610703 2.328320 0.000000 6.899468 2.814010 4.444899 4.444890 2.402556 2.424774 2.902953 1.441659 0.000000 5.449166 1.823654 2.995736 2.995699 3.517549 3.048185 3.544901 2.464272 1.530768 0.000000 2.715322 1.812517 1.357597 1.357579 5.505066 5.030209 5.845324 4.763674 4.184976 2.751625 0.000000 7.415902 3.237593 4.875209 5.391367 1.354535 1.225098 4.248261 2.454309 1.519681 2.534370 4.772951 0.000000 8.054444 4.311475 6.168803 5.273941 3.861644 4.779385 1.228167 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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 H 1S 2S 17 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|17 H 1S|2S|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 0.74383 1.22404 0.97405 1.01159 1.08773 0.91916 1.78654 1.80161 1.80003 0.22868 0.22749 0.22738 0.71713 0.90853 0.89073 0.62237 0.91555 0.88109 0.74102 1.22739 0.97695 1.00889 1.07497 0.84147 1.78924 1.81115 1.79726 0.21215 0.20855 0.21080 0.58537 0.86753 0.68937 0.29170 0.89881 0.53119 1.13097 0.86130 1.02635 0.90444 1.40094 1.30032 1.23650 0.46224 0.42660 0.36997 1.13097 0.86130 1.02637 0.90438 1.41811 1.15232 1.36721 0.47352 0.32576 0.46060 1.13227 0.85947 0.95062 0.85937 1.22869 1.14190 1.11327 0.45912 0.34921 0.31479 1.13250 0.85917 0.97722 0.84141 1.05493 1.15323 1.18402 0.35900 0.26288 0.37326 1.13246 0.85925 0.97194 0.83971 1.10430 1.21161 1.08915 0.39583 0.40481 0.22617 1.15911 0.83120 0.82250 0.68860 1.13478 1.01849 0.98352 0.39101 0.17765 0.15383 1.17424 0.81408 0.73180 0.59899 0.88559 0.82859 0.92901 0.06224 0.00453 0.16859 1.17424 0.81414 0.71885 0.77868 0.84584 0.98700 0.85764 0.05059 0.31049 0.10643 1.17459 0.81393 0.78405 0.46408 0.94356 0.69419 0.80140 0.08122 0.08893 0.07322 1.17457 0.81391 0.80747 0.21536 0.74537 0.93455 0.78692 0.14773 0.12479 0.09481 1.17452 0.81421 0.79646 0.19672 0.77160 0.83451 0.89665 0.13973 0.10474 0.05167 1.17425 0.81412 0.72628 0.81057 0.77538 0.98504 0.91798 0.05203 0.26022 0.15309 1.17414 0.81427 0.72740 0.70725 0.92543 0.92964 0.90723 0.19408 0.22720 0.19246 0.50523 0.17736 0.50824 0.16253 0.50851 0.17270 0.49174 0.16542 0.50693 0.20150 0.50649 0.19883 0.50772 0.22802 0.50921 0.24590 0.51124 0.26080 0.47286 0.13000 -1.9293 -1.5548 5.4669 6.0022 -106.3188 -106.0241 -99.0780 3.6722 -4.5319 -0.4021 -2.5118 -2.2171 4.7290 3.6722 -4.5319 -0.4021 -173.3662 -15.4080 -23.4472 -52.8527 -38.1010 41.6865 -31.4697 -15.8660 30.4854 -7.1837 -5296.5011 -1285.7238 -465.1954 -37.7410 -94.6266 4.1404 -84.9493 -57.1924 -11.5453 -1019.9515 -908.9567 -283.6471 12.4617 -102.8064 29.0796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.59460639999992 AuxInfo=1/0/N:15,10,14,13,9,12,11,1,3,4,8,7,5,6,2/E:(9,10)/CRV:4.3,6.3,12.1,14.1/rA:25ClSFFOO1O1NCCCC3C3CCHHHHHHHHHH/rB:;;;;;;;s8;s2s9;s2s3s4;s5s6s9;s7s8;s1s11;s13;s9;s10;s10;s8;s14;s14;s15;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.510887 0.000000 3.066847 2.747069 0.000000 3.207499 2.740541 2.273197 0.000000 6.235850 3.862284 3.181174 4.624215 0.000000 5.993860 4.123018 3.239208 3.617460 2.327673 0.000000 8.733187 4.331919 6.280878 6.165926 4.816798 5.126973 0.000000 7.244712 3.224172 4.475354 5.091809 2.631436 3.662256 2.313870 0.000000 6.573648 2.900205 3.801501 4.024176 2.429766 2.454208 2.783188 1.463445 0.000000 5.722441 1.897107 3.472922 2.976898 3.510796 3.080465 3.191104 2.519051 1.554654 0.000000 2.822054 1.884561 1.436994 1.430744 4.057511 3.841232 5.924661 4.535901 3.820375 2.924469 0.000000 6.094708 3.460721 3.108225 3.838260 1.398513 1.244926 4.243286 2.487659 1.525836 2.536130 3.658568 0.000000 8.317114 3.974642 5.721435 6.058922 3.986639 4.843049 1.271684 1.385497 2.470085 3.197884 5.563546 3.757343 0.000000 1.867548 2.778678 2.438380 2.431243 5.341358 5.323283 7.093712 5.770892 5.243755 4.249682 1.523905 5.129520 6.703349 0.000000 9.201385 4.930531 6.664043 7.287079 4.774330 6.093617 2.457014 2.468058 3.836156 4.569130 6.583539 4.918511 1.522362 7.558007 0.000000 7.447144 3.820720 4.738539 4.646538 3.196759 2.712620 2.530343 2.094678 1.110032 2.122905 4.707865 2.135022 2.630747 6.160527 4.088150 0.000000 6.509467 2.420191 4.498543 3.766426 4.412357 4.036434 2.598729 2.786292 2.169454 1.101160 3.766282 3.467886 2.958311 4.914710 4.329030 2.381762 0.000000 5.409257 2.473485 3.385597 2.333158 3.900143 2.781767 4.055902 3.466961 2.208584 1.101374 2.802446 2.713724 4.200072 4.173561 5.621783 2.516774 1.806866 0.000000 7.101303 3.431986 4.279380 5.342332 2.184774 3.846753 3.240222 1.021412 2.138467 3.182907 4.576251 2.602062 2.113598 5.716739 2.645646 2.924565 3.626197 4.085059 0.000000 2.425554 3.020226 3.375765 2.644968 6.141255 5.931580 7.210710 6.211200 5.651644 4.424272 2.158525 5.761831 6.981160 1.098321 7.874608 6.476537 4.887703 4.296353 6.298940 0.000000 2.424154 2.901204 2.763274 3.379177 5.361199 5.798059 7.175043 5.732307 5.477320 4.637453 2.165165 5.403303 6.634249 1.099854 7.285222 6.485806 5.263251 4.797128 5.531161 1.812605 0.000000 9.361909 5.022635 7.076055 7.553907 5.592030 6.843278 2.774847 3.194548 4.478868 4.888910 6.807289 5.678614 2.153765 7.623490 1.103524 4.771768 4.478961 5.971269 3.416523 7.821841 7.296054 0.000000 10.210495 5.933050 7.574182 8.163703 5.393259 6.631754 2.769215 3.195709 4.466003 5.347537 7.549964 5.511929 2.151760 8.593630 1.103502 4.486142 5.053576 6.342899 3.417941 8.910173 8.356572 1.775833 0.000000 8.955860 4.973304 6.389390 7.347073 4.392566 6.075674 3.370030 2.580308 4.043330 4.882167 6.488387 4.846177 2.206798 7.399376 1.103272 4.496793 4.862980 5.931264 2.310084 7.842696 7.012437 1.795871 1.796125 0.000000 6.113916 4.499209 3.159811 4.813892 0.994534 2.422725 5.786727 3.625626 3.295131 4.255256 4.301462 1.971798 4.977591 5.510902 5.725852 3.987417 5.234789 4.459540 3.136272 6.403988 5.558402 6.552552 6.315219 5.272313 0.000000 0.8724338 0.2342052 0.2136450 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= 174 174 174 175 175 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 34796 LenC2= 6114 LenP2D= 19403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.28D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1609.62269386616 -1608.88234083724 0.740353028918 -1609.72647962486 -0.844138787614 -1609.89036185000 -0.163882225148 -1609.92056606178 -0.030204211772 -1609.95889271055 -0.038326648776 -1609.96116267725 -0.002269966699 -1609.96142384178 -0.000261164532 -1609.96145937136 -0.000035529573 -1609.96146262237 -0.000003251017 -1609.96151725742 -0.000054635050 -1609.96151530945 0.000001947974 -1609.96151791171 -0.000002602263 -1609.96151790817 0.000000003543 -1609.96151795046 -0.000000042297 -1609.96151795711 -0.000000006645 -1609.96151795743 -0.000000000318 -1609.96151795749 -0.000000000061 -1609.96151795748 0.000000000006 -1609.96151796 19 1.605588985178e+03 -6.401265982288e+03 1.889086545925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.59062580e-01 -6.11699546e-01 2.15084224e+00 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 17 16 9 9 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.032152646 0.010792374 -0.013241773 -0.014566444 -0.011401542 0.041065580 0.013930231 -0.032866212 -0.046753579 -0.004406329 0.052781142 -0.025228982 -0.012903641 0.011590288 0.026635798 0.012255761 -0.028746752 -0.019745898 0.003010229 0.004412133 -0.054525386 -0.002200348 0.004952587 0.004915150 -0.003052976 0.004418149 0.005831111 -0.001587640 -0.001591951 -0.030546854 0.005191423 -0.011578312 0.048967994 0.003949187 0.015513125 -0.008781301 -0.001031447 -0.006143712 0.043070504 -0.010980306 -0.007060155 0.017913917 -0.000973317 0.005839462 0.004729089 0.001638766 0.001984371 -0.008956686 -0.003676978 0.003905478 -0.001099672 0.001115829 -0.003806212 -0.003810551 -0.001577345 -0.001291639 0.003559615 -0.005842025 0.001230193 0.002134860 -0.004187894 -0.004393849 0.000225473 -0.001734238 0.002775670 -0.001670423 -0.006194088 -0.001654266 0.004995195 0.002240921 0.001402597 0.007913332 -0.000569977 -0.011062970 0.002403489 0.054525386 0.017336839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1609.98888220252 -1609.98894653513 -0.000064332610 -1609.98888781175 0.000058723386 -1609.98888418874 0.000003623005 -1609.98888882386 -0.000004635117 -1609.98888878311 0.000000040752 -1609.98888891184 -0.000000128731 -1609.98888891552 -0.000000003686 -1609.98888891630 -0.000000000774 -1609.98888891641 -0.000000000115 -1609.98888891638 0.000000000030 -1609.98888892 11 1.604350639539e+03 -6.428697383849e+03 1.903874897758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.710609 -88.121735 -24.302148 -24.296310 -18.836564 -18.788822 -18.742823 -14.043379 -10.110773 -10.062364 -10.015354 -9.991538 -9.986912 -9.958432 -9.912627 -9.189068 -7.723011 -7.015775 -7.000820 -7.000371 -5.746804 -5.741273 -5.731784 -1.154177 -1.101018 -1.041523 -0.962811 -0.958662 -0.866142 -0.805205 -0.765799 -0.728852 -0.688677 -0.666187 -0.626315 -0.582811 -0.562356 -0.547910 -0.510490 -0.505373 -0.479505 -0.469887 -0.455014 -0.437010 -0.430062 -0.426561 -0.422392 -0.408261 -0.394699 -0.388293 -0.383527 -0.373658 -0.364149 -0.363038 -0.355280 -0.348836 -0.348348 -0.336861 -0.320392 -0.305821 -0.298587 -0.274819 -0.270686 -0.258841 -0.241305 -0.233696 -0.214300 -0.078195 -0.066077 -0.039269 -0.034203 -0.001279 0.015118 0.023977 0.045517 0.061981 0.088995 0.094439 0.107390 0.113099 0.113849 0.124035 0.136691 0.143052 0.156081 0.160816 0.162973 0.167284 0.173753 0.198663 0.222351 0.237103 0.247417 0.252482 0.262547 0.267368 0.275988 0.284711 0.291680 0.306025 0.322457 0.332096 0.340647 0.345615 0.352288 0.374348 0.386214 0.407696 0.409219 0.441695 0.453871 0.470959 0.490537 0.502687 0.532319 0.545446 0.566004 0.574612 0.596662 0.612881 0.620621 0.637061 0.642267 0.664769 0.687677 0.703390 0.710688 0.739568 0.749635 0.756979 0.797076 0.809261 0.822992 0.829522 0.834626 0.846299 0.854652 0.879327 0.890613 0.912371 0.932480 0.954053 0.994407 1.009655 1.011490 1.042216 1.054469 1.075848 1.079567 1.101200 1.117115 1.137246 1.152748 1.179395 1.216810 1.238593 1.276168 1.444860 1.652474 1.658215 1.690554 1.766931 1.984412 5.114819 5.127945 5.230999 5.880827 5.888906 5.904157 7.361002 8.662093 22.312186 22.352958 22.401930 22.532537 22.546480 22.596713 22.600802 31.471281 41.444667 41.520127 41.542168 52.893370 52.983997 191.603286 217.533765 137.017116 121.096067 37.167605 37.167684 29.116014 29.116639 29.117814 22.045114 15.964039 15.956761 15.958952 15.955978 15.957885 15.956358 15.955186 21.398598 18.392266 20.478832 20.498221 20.498831 17.451717 17.460308 17.473001 3.440653 3.889730 2.511781 2.834632 2.428934 2.117629 2.290353 1.991775 2.052700 1.908771 1.764525 1.877160 2.250657 2.062388 1.755246 1.496910 2.431721 1.812870 1.877758 1.373482 2.138341 1.547805 1.813542 1.470589 1.361670 1.683086 2.236949 1.707233 1.569814 2.537751 2.971280 1.999201 2.261338 3.308813 2.077004 1.685022 2.424540 2.372882 2.384610 2.372535 2.418482 2.065949 2.040207 2.356015 2.340847 2.521168 2.412512 2.224491 2.687606 1.670026 2.674906 2.747459 1.342686 1.589934 1.439376 1.635207 1.706346 1.737902 1.639656 1.596875 1.347445 1.382582 1.672696 1.126637 1.501106 1.739943 1.840428 1.757221 1.609222 1.669529 1.778532 1.390869 1.454558 1.619725 1.589526 1.707237 2.331237 1.728004 2.004835 1.833956 1.759060 2.013851 2.016475 3.051508 1.704799 1.978134 2.146412 3.191283 2.500697 3.312481 2.394391 2.359012 2.404229 2.401250 2.637320 2.787923 2.481445 2.613081 2.380058 2.362808 2.804280 3.127769 2.901124 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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 H 1S 2S 17 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|17 H 1S|2S|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 0.74385 1.22401 0.97432 1.01181 1.08934 0.92372 1.79144 1.79198 1.80354 0.22858 0.22834 0.22749 0.77529 0.78451 0.93103 0.75935 0.73947 0.97388 0.74108 1.22729 0.97836 1.00779 1.08577 0.84750 1.79379 1.79878 1.80195 0.21167 0.21088 0.21031 0.63965 0.70326 0.74495 0.48103 0.61536 0.68589 1.13104 0.86128 1.02740 0.92204 1.38566 1.17505 1.34291 0.47552 0.36636 0.47642 1.13104 0.86127 1.02839 0.92100 1.40420 1.38533 1.11459 0.48660 0.48259 0.34336 1.13234 0.85941 0.95150 0.88393 1.24819 1.11976 1.08458 0.49444 0.35249 0.31056 1.13256 0.85910 0.97996 0.85649 1.02159 1.16754 1.18116 0.33957 0.31231 0.35420 1.13252 0.85921 0.97103 0.86469 1.15024 1.17021 1.05868 0.41880 0.40563 0.24918 1.15916 0.83115 0.82591 0.70728 1.08991 1.04242 0.98321 0.33997 0.23440 0.17987 1.17432 0.81412 0.73626 0.56540 0.88591 0.84019 0.88853 0.05849 0.01643 0.11911 1.17437 0.81411 0.72090 0.80051 0.83782 0.95035 0.84365 0.13189 0.26963 0.15426 1.17487 0.81386 0.78139 0.52734 0.90527 0.74490 0.68110 0.06296 0.11769 0.06668 1.17466 0.81389 0.80825 0.24486 0.74132 0.90223 0.78353 0.15553 0.13053 0.07069 1.17459 0.81422 0.79654 0.22860 0.78088 0.80418 0.88340 0.11964 0.09969 0.03192 1.17437 0.81413 0.72909 0.79859 0.79631 0.84854 0.98003 0.06745 0.15542 0.22832 1.17418 0.81433 0.72631 0.71418 0.92375 0.93080 0.88550 0.21768 0.22182 0.16191 0.50066 0.19209 0.50307 0.17068 0.50147 0.17798 0.48371 0.16251 0.50265 0.20055 0.50357 0.21185 0.50356 0.24144 0.50326 0.24000 0.51007 0.27244 0.46679 0.13305 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 Cl S F F O O O N C C C C C C C H H H H H H H H H H -0.001950 0.214695 -0.163664 -0.158359 -0.437201 -0.204469 -0.280185 -0.393273 -0.098755 -0.697490 0.123931 0.174496 0.266345 -0.592254 -0.770458 0.307252 0.326245 0.320551 0.353774 0.296799 0.284584 0.255001 0.256744 0.217487 0.400156 0.00000 -4.90878498e-01 4.72597368e-01 1.56846750e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2477 1.2012 3.9866 4.3466 -105.2413 -105.6044 -100.0520 12.5088 -7.6844 0.0095 -1.6087 -1.9718 3.5806 12.5088 -7.6844 0.0095 -144.0898 12.4004 -46.5610 -38.8982 29.0807 14.4822 -38.5466 9.7879 18.2417 -13.4979 -4647.4085 -1223.3209 -560.0615 592.7518 -275.6217 516.1952 -56.2942 -165.8921 -12.1463 -982.6994 -863.9630 -310.9422 88.6810 -114.8245 184.7134 0 -1609.9888889 5.573E-9 5.478E-5 -1.1960593,-1.4659971,2.6620564,9.3000023,-5.7131545,0.0070818 C01 [X(C7H10Cl1F2N1O3S1)] -0.4908785 0.4725974 1.5684675 @ 0.000013598 0.000009164 -0.000028734 0.000060699 -0.000062736 0.000065161 -0.000062832 -0.000113110 0.000043345 0.000051275 -0.000043232 0.000000097 -0.000015093 0.000033487 0.000098112 0.000013584 -0.000005644 -0.000015410 0.000017991 -0.000003909 0.000078767 -0.000029809 -0.000069232 0.000074567 -0.000038012 0.000037973 0.000023650 0.000023918 -0.000010521 0.000002158 -0.000077449 0.000206560 -0.000125343 -0.000004649 -0.000001482 -0.000057004 -0.000071518 -0.000007986 -0.000154172 0.000063998 0.000025541 0.000056952 0.000114100 -0.000038945 0.000121048 -0.000011719 -0.000028668 -0.000004118 0.000010614 0.000001833 -0.000050282 -0.000005649 0.000022353 -0.000037993 0.000053513 0.000010661 0.000004026 -0.000021269 0.000029409 -0.000040087 0.000001122 0.000025377 -0.000007462 -0.000032673 0.000035958 -0.000018878 -0.000043352 0.000002073 -0.000027606 -0.000022726 0.000001445 -0.000015671 0.000012336 -0.000056371 0.000014877 251.59460639999992 AuxInfo=1/0/N:15,10,14,13,9,12,11,1,3,4,8,7,5,6,2/E:(9,10)/CRV:4.3,6.3,12.1,14.1/rA:25ClSFFOO1O1NCCCC3C3CCHHHHHHHHHH/rB:;;;;;;;s8;s2s9;s2s3s4;s5s6s9;s7s8;s1s11;s13;s9;s10;s10;s8;s14;s14;s15;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000153801 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H10ClF2NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.59460639999992 0 1 AuxInfo=1/0/N:15,10,14,13,9,12,11,1,3,4,8,7,5,6,2/E:(9,10)/CRV:4.3,6.3,12.1,14.1/rA:25ClSFFOO1O1NCCCC3C3CCHHHHHHHHHH/rB:;;;;;;;s8;s2s9;s2s3s4;s5s6s9;s7s8;s1s11;s13;s9;s10;s10;s8;s14;s14;s15;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5706.inp" -scrdir="/scratch/" chk=000153801-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 000153801 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 35 32 19 19 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 1 0 0 0 2 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 (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| 0.000444 0.000113 0.090075 0.033608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.123741e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1310.4829423673 186 424 186 67 67 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 25 25 25 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 0 251.59460639999992 AuxInfo=1/0/N:15,10,14,13,9,12,11,1,3,4,8,7,5,6,2/E:(9,10)/CRV:4.3,6.3,12.1,14.1/rA:25ClSFFOO1O1NCCCC3C3CCHHHHHHHHHH/rB:;;;;;;;s8;s2s9;s2s3s4;s5s6s9;s7s8;s1s11;s13;s9;s10;s10;s8;s14;s14;s15;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.510887 0.000000 3.066847 2.747069 0.000000 3.207499 2.740541 2.273197 0.000000 6.235850 3.862284 3.181174 4.624215 0.000000 5.993860 4.123019 3.239209 3.617461 2.327674 0.000000 8.733186 4.331919 6.280877 6.165925 4.816798 5.126973 0.000000 7.244712 3.224172 4.475355 5.091809 2.631437 3.662257 2.313869 0.000000 6.573648 2.900204 3.801501 4.024176 2.429767 2.454208 2.783188 1.463445 0.000000 5.722440 1.897107 3.472921 2.976898 3.510796 3.080465 3.191104 2.519051 1.554654 0.000000 2.822053 1.884561 1.436994 1.430744 4.057511 3.841232 5.924661 4.535902 3.820375 2.924469 0.000000 6.094708 3.460720 3.108225 3.838261 1.398514 1.244926 4.243285 2.487659 1.525836 2.536129 3.658568 0.000000 8.317114 3.974642 5.721435 6.058922 3.986640 4.843050 1.271684 1.385497 2.470085 3.197884 5.563547 3.757343 0.000000 1.867548 2.778678 2.438379 2.431243 5.341358 5.323283 7.093711 5.770892 5.243754 4.249682 1.523905 5.129520 6.703349 0.000000 9.201384 4.930530 6.664043 7.287079 4.774329 6.093617 2.457014 2.468057 3.836156 4.569129 6.583538 4.918511 1.522362 7.558007 0.000000 7.447144 3.820720 4.738540 4.646539 3.196759 2.712621 2.530342 2.094677 1.110032 2.122905 4.707865 2.135022 2.630747 6.160527 4.088149 0.000000 6.509467 2.420191 4.498543 3.766426 4.412358 4.036434 2.598729 2.786292 2.169454 1.101160 3.766282 3.467885 2.958311 4.914711 4.329030 2.381761 0.000000 5.409257 2.473485 3.385597 2.333158 3.900144 2.781767 4.055901 3.466961 2.208584 1.101374 2.802446 2.713723 4.200072 4.173561 5.621782 2.516774 1.806866 0.000000 7.101303 3.431986 4.279380 5.342333 2.184774 3.846754 3.240222 1.021412 2.138468 3.182907 4.576252 2.602062 2.113598 5.716739 2.645645 2.924566 3.626198 4.085059 0.000000 2.425554 3.020226 3.375764 2.644968 6.141254 5.931580 7.210710 6.211200 5.651643 4.424271 2.158524 5.761831 6.981160 1.098321 7.874607 6.476537 4.887703 4.296353 6.298940 0.000000 2.424154 2.901204 2.763275 3.379177 5.361199 5.798060 7.175043 5.732308 5.477320 4.637453 2.165165 5.403303 6.634250 1.099854 7.285222 6.485806 5.263251 4.797128 5.531161 1.812604 0.000000 9.361908 5.022635 7.076055 7.553907 5.592030 6.843279 2.774848 3.194548 4.478868 4.888910 6.807289 5.678613 2.153765 7.623490 1.103525 4.771767 4.478961 5.971269 3.416523 7.821841 7.296054 0.000000 10.210495 5.933050 7.574182 8.163703 5.393260 6.631754 2.769215 3.195709 4.466003 5.347537 7.549964 5.511929 2.151760 8.593630 1.103503 4.486142 5.053576 6.342899 3.417942 8.910172 8.356573 1.775833 0.000000 8.955860 4.973303 6.389389 7.347073 4.392565 6.075674 3.370031 2.580307 4.043330 4.882167 6.488387 4.846176 2.206799 7.399375 1.103273 4.496792 4.862980 5.931264 2.310083 7.842695 7.012437 1.795872 1.796126 0.000000 6.113915 4.499209 3.159812 4.813892 0.994534 2.422725 5.786727 3.625627 3.295132 4.255256 4.301462 1.971798 4.977591 5.510901 5.725852 3.987418 5.234789 4.459540 3.136272 6.403987 5.558402 6.552552 6.315219 5.272312 0.000000 C7H10ClF2NO3S 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 0 251.59460639999992 AuxInfo=1/0/N:15,10,14,13,9,12,11,1,3,4,8,7,5,6,2/E:(9,10)/CRV:4.3,6.3,12.1,14.1/rA:25ClSFFOO1O1NCCCC3C3CCHHHHHHHHHH/rB:;;;;;;;s8;s2s9;s2s3s4;s5s6s9;s7s8;s1s11;s13;s9;s10;s10;s8;s14;s14;s15;s15;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8724337 0.2342052 0.2136450 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= 7021 NPrTT= 34796 LenC2= 6114 LenP2D= 19403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.28D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1609.63939790784 -1608.79458999915 0.844807908697 -1609.52514146103 -0.730551461883 -1609.91578847766 -0.390647016627 -1609.90861602840 0.007172449256 -1609.94917447753 -0.040558449129 -1609.98621777421 -0.037043296684 -1609.98865067376 -0.002432899547 -1609.98878840122 -0.000137727454 -1609.98882600249 -0.000037601277 -1609.98883954749 -0.000013545001 -1609.98883982837 -0.000000280876 -1609.98884002986 -0.000000201490 -1609.98884019911 -0.000000169256 -1609.98884030886 -0.000000109741 -1609.98884030993 -0.000000001073 -1609.98884031011 -0.000000000178 -1609.98884031015 -0.000000000041 -1609.98884031016 -0.000000000017 -1609.98884031 19 1.604350751145e+03 -6.428697650904e+03 1.903875117081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509272. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.02D-14 1.28D-09 XBig12= 1.75D+02 4.00D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.02D-14 1.28D-09 XBig12= 7.94D+01 1.85D+00. 75 vectors produced by pass 2 Test12= 1.02D-14 1.28D-09 XBig12= 3.62D-01 9.84D-02. 75 vectors produced by pass 3 Test12= 1.02D-14 1.28D-09 XBig12= 2.38D-04 3.11D-03. 64 vectors produced by pass 4 Test12= 1.02D-14 1.28D-09 XBig12= 7.98D-08 3.56D-05. 8 vectors produced by pass 5 Test12= 1.02D-14 1.28D-09 XBig12= 5.27D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.28D-09 XBig12= 1.33D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 375 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.401 18.670 103.122 -5.632 1.755 100.601 229.736 49.559 177.411 -16.709 6.067 202.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1177.500S Fri Sep 1 08:39:32 2017 -100.71061 -88.12172 -24.30217 -24.29630 -18.83656 -18.78882 -18.74282 -14.04338 -10.11077 -10.06237 -10.01535 -9.99153 -9.98691 -9.95843 -9.91262 -9.18907 -7.72300 -7.01577 -7.00082 -7.00037 -5.74679 -5.74126 -5.73177 -1.15418 -1.10102 -1.04152 -0.96281 -0.95866 -0.86614 -0.80520 -0.76580 -0.72885 -0.68867 -0.66619 -0.62631 -0.58281 -0.56236 -0.54791 -0.51049 -0.50537 -0.47951 -0.46989 -0.45502 -0.43701 -0.43006 -0.42656 -0.42239 -0.40826 -0.39470 -0.38829 -0.38353 -0.37366 -0.36415 -0.36303 -0.35528 -0.34883 -0.34835 -0.33686 -0.32039 -0.30582 -0.29859 -0.27482 -0.27068 -0.25884 -0.24129 -0.23369 -0.21430 -0.07819 -0.06608 -0.03927 -0.03420 -0.00128 0.01512 0.02398 0.04552 0.06198 0.08899 0.09445 0.10740 0.11310 0.11386 0.12405 0.13671 0.14306 0.15609 0.16082 0.16296 0.16727 0.17376 0.19867 0.22236 0.23710 0.24742 0.25247 0.26255 0.26737 0.27602 0.28470 0.29169 0.30606 0.32249 0.33216 0.34063 0.34566 0.35230 0.37433 0.38621 0.40773 0.40927 0.44170 0.45388 0.47096 0.49054 0.50268 0.53234 0.54546 0.56601 0.57461 0.59665 0.61285 0.62060 0.63705 0.64226 0.66477 0.68770 0.70340 0.71068 0.73959 0.74959 0.75700 0.79708 0.80926 0.82298 0.82953 0.83462 0.84628 0.85463 0.87931 0.89061 0.91237 0.93248 0.95407 0.99442 1.00966 1.01149 1.04222 1.05446 1.07586 1.07957 1.10119 1.11712 1.13725 1.15275 1.17939 1.21684 1.23859 1.27616 1.44489 1.65245 1.65819 1.69059 1.76693 1.98440 5.11485 5.12794 5.23100 5.88083 5.88891 5.90417 7.36101 8.66209 22.31219 22.35296 22.40193 22.53253 22.54648 22.59672 22.60081 31.47128 41.44467 41.52013 41.54217 52.89336 52.98399 191.60330 217.53377 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 Cl S F F O O O N C C C C C C C H H H H H H H H H H -0.001933 0.214595 -0.163698 -0.158319 -0.437266 -0.204444 -0.280205 -0.393363 -0.098476 -0.697447 0.123998 0.174379 0.266384 -0.592300 -0.770456 0.307254 0.326197 0.320561 0.353756 0.296808 0.284590 0.254994 0.256736 0.217487 0.400166 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 Cl S F F O O O N C C C C C C C -0.001933 0.214595 -0.163698 -0.158319 -0.037100 -0.204444 -0.280205 -0.039607 0.208778 -0.050690 0.123998 0.174379 0.266384 -0.010902 -0.041238 0.00000 -5.04661691e-01 -5.75288439e-01 -1.52918542e+00 1.54400730e+02 1.86704702e+01 1.03122163e+02 -5.63235161e+00 1.75525167e+00 1.00600847e+02 -11.9596 -8.0831 -0.0031 -0.0027 -0.0023 3.0615 21.6861 28.7273 32.2968 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 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 21.5077 28.3209 32.2356 50.3424 60.0772 66.2680 72.1434 88.7913 108.3618 144.7371 173.7970 189.6597 246.9726 264.8799 289.7380 323.9453 352.0448 374.2044 392.1228 436.9784 481.9691 512.3472 524.3423 569.6415 601.4187 608.0845 612.6354 651.3858 680.4082 708.3898 727.2907 811.4868 827.8249 875.8942 908.8507 937.4675 971.8347 982.0665 992.6048 1043.9988 1083.1934 1142.9030 1146.1640 1192.2276 1201.7010 1233.5605 1242.7170 1284.1140 1294.8390 1321.0743 1331.0363 1389.9074 1426.5756 1428.8951 1449.7736 1461.6220 1480.1020 1605.7903 1680.5485 2986.6718 2999.7462 3051.7964 3076.0157 3099.8606 3104.2767 3133.8014 3160.8631 3533.4083 3561.5905 8.9772 8.9335 3.6436 1.5428 4.6106 8.7127 5.1008 4.6732 6.8630 5.5703 7.6936 6.3220 6.2643 7.2796 7.7347 3.2467 4.3078 4.3381 8.7537 3.6051 8.9193 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