Gaussian 09 GINC-KIMIK2031 CBGUSER 000246067 EM64L-G09RevD.01 31-Jan-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 167.52609999999999 0 1 AuxInfo=1/0/N:11,8,10,9,7,6,5,1,4,3,2/rA:24ClOOOCCCCCCCHHHHHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s5;s1s6;s4s8;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18363.inp" -scrdir="/scratch/" chk=000246067.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 9 5 6 5 7 10 11 8 12 7 9 13 14 15 10 16 17 18 19 20 21 22 23 24 1.7827 1.4427 1.4489 1.4388 1.4453 1.4499 1.4379 1.5246 1.1058 1.545 1.5254 1.1117 1.1015 1.1022 1.5269 1.1094 1.1102 1.1099 1.105 1.1052 1.1029 1.0972 1.0937 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 2 2 2 3 3 8 2 2 2 7 7 9 3 3 3 6 6 14 5 5 5 10 10 16 1 1 1 6 6 18 4 4 4 8 8 20 4 4 4 22 22 23 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 11 3 8 12 8 12 12 7 9 13 9 13 13 6 14 15 14 15 15 10 16 17 16 17 17 6 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 110.0337 108.6056 113.3237 105.7287 110.5284 107.2127 110.6749 106.5947 115.5564 104.7228 106.3878 105.7257 113.3562 113.354 112.4111 104.7408 104.4023 108.1604 115.3892 113.0694 110.3004 111.2347 111.0716 110.0442 109.3408 110.385 104.5668 108.6767 107.7513 108.0591 110.9202 112.3971 108.8892 103.1866 109.7999 108.9763 111.8222 112.7404 110.0646 102.5745 110.7225 110.7143 110.6429 110.6402 111.2425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 6 6 6 5 5 5 7 7 7 5 5 5 11 11 11 10 10 10 2 2 2 3 3 3 12 12 12 2 2 2 9 9 9 13 13 13 2 2 2 7 7 7 13 13 13 5 5 5 16 16 16 17 17 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 6 6 6 5 5 5 7 7 7 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 8 12 7 9 13 2 8 12 6 14 15 8 20 21 22 23 24 10 16 17 10 16 17 10 16 17 3 14 15 3 14 15 3 14 15 1 18 19 1 18 19 1 18 19 4 20 21 4 20 21 4 20 21 -18.1098 101.7003 -131.5548 4.181 124.4818 -115.8053 25.6502 -94.0636 139.5238 -22.773 -144.4621 98.0726 175.7972 56.4476 -64.1757 -179.908 62.0201 -61.843 61.1835 -60.8548 -176.1628 177.9718 55.9334 -59.3745 -60.7754 177.1863 61.8784 11.1768 125.3541 -106.3626 -104.3685 9.8088 138.0921 125.9294 -119.8933 8.39 71.2086 -47.0703 -169.238 -174.2378 67.4833 -54.6844 -44.0604 -162.3393 75.4929 -179.2479 -61.3054 63.3431 -56.211 61.7314 -173.62 58.2949 176.2374 -59.1141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 4656 NPrTT= 22847 LenC2= 4276 LenP2D= 14352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.91D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00361 0.00420 0.00429 0.00533 0.00861 0.01180 0.03651 0.03953 0.04532 0.04708 0.04992 0.05160 0.05363 0.05418 0.05606 0.05865 0.06122 0.06814 0.07427 0.08080 0.09405 0.10018 0.10494 0.10502 0.10952 0.11039 0.12000 0.13445 0.14339 0.15665 0.15912 0.16009 0.16201 0.16384 0.16702 0.19468 0.21010 0.21279 0.22303 0.22538 0.23101 0.26621 0.27573 0.29446 0.30053 0.30223 0.31587 0.32574 0.32605 0.32657 0.32836 0.33040 0.33145 0.33177 0.33400 0.33471 0.33531 0.34073 0.34348 0.34372 0.35115 0.37084 0.38680 0.39455 0.41521 RFO step: Lambda=-2.87958327D-08. 1 2 3 0.00246199 0.00000552 0.00000000 0.00000293 0.00000183 0.00000183 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 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 D51 D52 D53 D54 3.55510 2.81357 2.79594 2.78738 2.79060 2.77171 2.76103 2.88928 2.09077 2.92988 2.89264 2.08469 2.08154 2.09199 2.89683 2.08808 2.08939 2.07886 2.08234 2.09885 2.10676 2.08138 2.10043 2.09988 1.88924 1.85005 1.95632 1.85818 1.91096 1.90548 1.96600 1.85378 1.96528 1.79199 1.96223 1.86019 1.95183 1.96611 1.92632 1.79866 1.86576 1.94285 2.00078 1.93066 1.92105 1.95739 1.91386 1.89699 1.90628 1.90479 1.88304 1.94058 1.85741 1.83523 1.95405 1.93765 1.93384 1.86077 1.93148 1.92037 1.92813 1.93526 1.88828 1.85627 1.94728 1.94650 1.90809 1.90932 1.89573 0.02221 2.15216 -1.97220 -0.39066 1.70971 -2.46074 0.38095 -1.71375 2.41030 -0.61633 -2.73127 1.45345 3.10841 1.01095 -1.07495 -3.13402 1.06984 -1.05364 1.05132 -1.06968 -3.12432 3.11529 0.99430 -1.06034 -1.07191 3.09028 1.03564 0.61436 2.63480 -1.46391 -1.49318 0.52726 2.71174 2.60846 -1.65429 0.53019 1.10998 -0.96513 -3.13650 3.11535 1.04024 -1.13113 -0.96440 -3.03950 1.07231 3.11500 -1.06856 1.02478 -1.04285 1.05677 -3.13307 1.01197 3.11159 -1.07826 0.00002 0.00000 0.00007 -0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00019 0.00010 0.00000 0.00006 -0.00006 -0.00001 -0.00003 0.00011 -0.00006 0.00001 -0.00006 -0.00001 -0.00001 0.00007 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00018 0.00028 -0.00002 0.00013 -0.00013 0.00035 -0.00002 -0.00002 -0.00027 -0.00039 0.00028 -0.00035 0.00011 0.00016 0.00014 -0.00011 0.00002 -0.00001 0.00009 -0.00015 0.00014 -0.00009 0.00005 -0.00015 0.00004 0.00005 0.00011 -0.00007 -0.00005 -0.00006 0.00006 0.00007 0.00004 0.00005 0.00000 0.00002 -0.00005 -0.00003 0.00000 0.00003 -0.00004 0.00003 0.00001 -0.00001 -0.00002 0.00373 0.00371 0.00352 -0.00312 -0.00309 -0.00298 -0.00278 -0.00270 -0.00233 0.00085 0.00079 0.00060 0.00116 0.00119 0.00117 -0.00011 -0.00012 -0.00009 0.00015 0.00012 0.00005 0.00022 0.00019 0.00012 -0.00002 -0.00005 -0.00012 0.00135 0.00135 0.00149 0.00119 0.00120 0.00134 0.00079 0.00080 0.00094 0.00024 0.00031 0.00016 0.00000 0.00007 -0.00008 0.00040 0.00047 0.00033 0.00002 0.00003 -0.00002 0.00006 0.00006 0.00001 0.00024 0.00024 0.00019 0.00006 0.00001 0.00012 0.00000 0.00003 0.00001 -0.00001 0.00006 0.00000 -0.00010 -0.00006 0.00001 0.00001 -0.00002 -0.00009 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00004 0.00005 -0.00007 0.00001 0.00002 -0.00009 -0.00005 0.00005 0.00006 0.00000 -0.00005 0.00007 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00007 0.00006 0.00000 0.00005 -0.00011 -0.00001 0.00006 0.00001 -0.00001 -0.00002 -0.00006 -0.00001 0.00008 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00004 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00029 0.00024 0.00026 -0.00020 -0.00018 -0.00019 -0.00028 -0.00028 -0.00035 0.00014 0.00022 0.00023 0.00022 0.00019 0.00024 -0.00017 -0.00017 -0.00016 -0.00003 -0.00007 0.00001 -0.00003 -0.00007 0.00001 0.00004 0.00000 0.00008 0.00002 -0.00002 -0.00003 0.00007 0.00003 0.00002 0.00009 0.00005 0.00004 -0.00027 -0.00023 -0.00030 -0.00028 -0.00024 -0.00031 -0.00031 -0.00027 -0.00034 -0.00011 -0.00012 -0.00011 -0.00016 -0.00017 -0.00017 -0.00013 -0.00014 -0.00014 0.00021 -0.00018 0.00022 -0.00001 0.00009 -0.00005 -0.00003 0.00003 0.00012 -0.00016 -0.00005 -0.00005 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00003 0.00002 -0.00023 0.00033 -0.00009 0.00014 -0.00011 0.00025 -0.00008 0.00003 -0.00021 -0.00039 0.00023 -0.00028 0.00014 0.00013 0.00013 -0.00008 0.00001 0.00000 0.00002 -0.00010 0.00014 -0.00004 -0.00006 -0.00016 0.00010 0.00006 0.00010 -0.00009 -0.00011 -0.00006 0.00014 0.00005 0.00005 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00004 0.00402 0.00395 0.00378 -0.00332 -0.00327 -0.00316 -0.00306 -0.00298 -0.00269 0.00099 0.00101 0.00083 0.00138 0.00138 0.00141 -0.00028 -0.00030 -0.00025 0.00012 0.00006 0.00006 0.00018 0.00012 0.00012 0.00002 -0.00005 -0.00004 0.00137 0.00134 0.00147 0.00126 0.00123 0.00136 0.00088 0.00085 0.00097 -0.00003 0.00008 -0.00014 -0.00028 -0.00018 -0.00039 0.00009 0.00020 -0.00001 -0.00008 -0.00009 -0.00013 -0.00011 -0.00011 -0.00016 0.00010 0.00010 0.00005 3.55531 2.81339 2.79615 2.78737 2.79069 2.77166 2.76100 2.88931 2.09089 2.92972 2.89259 2.08464 2.08155 2.09196 2.89681 2.08806 2.08938 2.07884 2.08232 2.09886 2.10679 2.08137 2.10046 2.09990 1.88901 1.85037 1.95622 1.85833 1.91085 1.90573 1.96593 1.85381 1.96507 1.79160 1.96246 1.85991 1.95198 1.96624 1.92645 1.79857 1.86577 1.94285 2.00080 1.93057 1.92119 1.95735 1.91381 1.89683 1.90638 1.90485 1.88313 1.94049 1.85730 1.83517 1.95419 1.93770 1.93389 1.86080 1.93146 1.92040 1.92812 1.93526 1.88825 1.85628 1.94725 1.94653 1.90811 1.90932 1.89569 0.02622 2.15611 -1.96841 -0.39398 1.70644 -2.46390 0.37789 -1.71673 2.40761 -0.61533 -2.73026 1.45429 3.10979 1.01233 -1.07354 -3.13430 1.06954 -1.05389 1.05144 -1.06962 -3.12426 3.11548 0.99442 -1.06022 -1.07189 3.09023 1.03559 0.61573 2.63614 -1.46244 -1.49192 0.52849 2.71310 2.60933 -1.65344 0.53117 1.10995 -0.96505 -3.13664 3.11507 1.04007 -1.13152 -0.96431 -3.03931 1.07230 3.11492 -1.06865 1.02465 -1.04296 1.05666 -3.13323 1.01207 3.11168 -1.07820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000010 0.009558 0.002462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.365328e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 9 5 6 5 7 10 11 8 12 7 9 13 14 15 10 16 17 18 19 20 21 22 23 24 1.8813 1.4889 1.4795 1.475 1.4767 1.4667 1.4611 1.5289 1.1064 1.5504 1.5307 1.1032 1.1015 1.107 1.5329 1.105 1.1057 1.1001 1.1019 1.1107 1.1149 1.1014 1.1115 1.1112 -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 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 5 5 10 2 2 2 3 3 8 2 2 2 7 7 9 3 3 3 6 6 14 5 5 5 10 10 16 1 1 1 6 6 18 4 4 4 8 8 20 4 4 4 22 22 23 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 6 6 6 5 5 5 7 7 7 5 5 5 11 11 11 10 10 10 2 2 2 3 3 3 12 12 12 2 2 2 9 9 9 13 13 13 2 2 2 7 7 7 13 13 13 5 5 5 16 16 16 17 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 5 5 5 6 6 6 5 5 5 7 7 7 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 8 12 7 9 13 2 8 12 6 14 15 8 20 21 22 23 24 10 16 17 10 16 17 10 16 17 3 14 15 3 14 15 3 14 15 1 18 19 1 18 19 1 18 19 4 20 21 4 20 21 4 20 1.2723 123.3098 -112.9987 -22.3833 97.9593 -140.99 21.8268 -98.1907 138.0998 -35.3129 -156.49 83.2768 178.0988 57.923 -61.5898 -179.566 61.2973 -60.3689 60.2359 -61.2881 -179.0104 178.4931 56.9691 -60.7533 -61.416 177.06 59.3376 35.2 150.9628 -83.8756 -85.5529 30.21 155.3715 149.4535 -94.7837 30.3778 63.5969 -55.2978 -179.7082 178.4963 59.6015 -64.8089 -55.256 -174.1508 61.4388 178.4764 -61.2242 58.7155 -59.7508 60.5485 -179.5118 57.9814 178.2807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 167.52609999999999 AuxInfo=1/0/N:11,8,10,9,7,6,5,1,4,3,2/rA:24ClOOOCCCCCCCHHHHHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s5;s1s6;s4s8;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.089906 0.000000 4.824058 2.297200 0.000000 6.873603 4.223103 4.769979 0.000000 4.474916 1.442741 1.438812 3.719088 0.000000 2.691968 1.448908 2.369011 5.175637 2.369191 0.000000 4.119262 2.371526 1.445298 5.361913 2.342224 1.544987 0.000000 5.457361 2.438943 2.437913 2.333217 1.524565 3.286182 3.183172 0.000000 1.782716 2.381900 3.350244 6.514764 3.443640 1.525434 2.565658 4.634376 0.000000 5.681936 2.944828 3.788468 1.449933 2.518346 4.101277 4.451329 1.526923 5.308635 0.000000 7.541922 5.202496 6.091366 1.437901 4.913181 6.236790 6.637660 3.670747 7.474098 2.412625 0.000000 4.846069 2.061185 2.049818 4.153281 1.105794 3.164241 3.180758 2.236433 3.889183 2.856677 5.220283 0.000000 2.786576 2.051423 3.195010 5.041429 3.046753 1.111698 2.232615 3.524867 2.203607 4.166147 6.004151 3.966363 0.000000 4.399728 3.202836 2.023367 6.422021 3.179661 2.249330 1.101457 4.183021 2.660823 5.475603 7.710863 3.799376 3.014238 0.000000 4.820571 3.048337 2.072878 5.198108 2.900079 2.221813 1.102226 3.229659 3.430493 4.561367 6.510318 3.882635 2.422164 1.808459 0.000000 5.454164 2.727005 2.689679 2.529044 2.184309 3.138590 2.970166 1.109383 4.633572 2.164312 3.873002 3.145161 3.087768 4.034134 2.672924 0.000000 6.461660 3.396834 2.700454 2.563029 2.171912 4.159106 3.702047 1.110237 5.479535 2.178329 3.947828 2.603215 4.482630 4.579427 3.653817 1.755822 0.000000 2.369937 2.544686 3.261893 6.751227 3.360731 2.183586 2.895325 4.763998 1.109941 5.434395 7.721111 3.495065 3.108625 2.826114 3.933657 4.997815 5.501366 0.000000 2.370731 3.363538 3.870662 7.367956 4.280987 2.198275 2.815756 5.425768 1.104980 6.242364 8.383657 4.787528 2.681829 2.563517 3.549298 5.284016 6.203111 1.801958 0.000000 4.942877 2.650586 4.122081 2.099869 2.805673 3.778976 4.494899 2.192632 4.876843 1.105215 2.652621 3.227151 3.676238 5.531468 4.659402 2.538693 3.109659 5.122125 5.841094 0.000000 6.104068 3.392577 4.167743 2.087779 2.834492 4.721519 5.059143 2.202265 5.752989 1.102939 2.699223 2.731904 4.965062 5.993350 5.327378 3.103609 2.550787 5.678397 6.751055 1.809528 0.000000 8.444645 6.074774 6.748203 1.989596 5.698045 6.995106 7.264279 4.316842 8.315383 3.292072 1.097250 6.075922 6.691442 8.341918 6.992604 4.352280 4.422659 8.616442 9.166194 3.618396 3.642145 0.000000 7.909177 5.532323 6.421253 2.092080 5.162701 6.724246 7.136347 4.069865 7.860274 2.701166 1.093741 5.239569 6.632218 8.169063 7.138887 4.523711 4.244680 7.967483 8.835000 3.039004 2.522541 1.801778 0.000000 7.053446 5.091713 6.337247 2.092184 5.111028 6.064790 6.691813 4.020488 7.219509 2.699789 1.094008 5.489532 5.698757 7.777849 6.588659 4.099398 4.547259 7.559590 8.127943 2.468864 3.121400 1.801969 1.805599 0.000000 1.4399499 0.4234222 0.3461361 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0.54153 -0.77232 -0.57707 1.50793 -0.75921 -0.03697 0.18916 -0.21032 0.11431 -0.46972 0.33972 -0.18832 -0.04004 -0.02319 0.10209 -0.00145 -0.02131 -0.08295 0.01742 0.05495 -0.21690 -0.12456 -0.00772 -0.21483 0.02250 0.08216 -0.01423 0.08305 0.04580 0.32266 -0.03303 -0.30523 0.21175 0.18091 0.29408 -0.46567 -0.07461 0.05450 0.08456 -0.03598 -0.46699 -0.84598 -0.89091 0.64368 -0.69625 0.33764 -0.26610 0.00615 0.09601 0.74686 -0.57916 1.19760 0.07418 -0.78263 -0.91240 -0.78334 0.71371 0.15488 0.11941 -0.15348 -0.22433 0.27890 0.00098 0.02167 0.20911 0.08712 -0.04458 -0.00054 -0.00121 -0.00272 -0.00257 -0.00742 -0.01104 -0.15479 -0.01685 0.10691 0.00695 -0.02578 0.02180 0.02366 -0.00040 -0.00046 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74381 1.22406 0.97370 1.01204 1.08251 0.91934 1.80315 1.78234 1.80319 0.22727 0.22880 0.22754 0.92881 0.66619 0.92638 0.96106 0.51362 0.97395 1.13233 0.85937 0.94290 0.90507 1.12223 1.11513 1.20153 0.30762 0.32671 0.34745 1.13233 0.85938 0.94459 0.89445 1.12112 1.14779 1.16979 0.28816 0.37391 0.30808 1.13235 0.85941 0.94386 0.89753 1.01911 1.17388 1.23515 0.20229 0.38046 0.42200 1.17459 0.81396 0.77150 0.49994 0.84416 0.66903 0.97098 0.03578 0.06126 0.18887 1.17445 0.81408 0.75173 0.50588 0.79399 0.90941 0.85295 0.02195 0.10068 0.08422 1.17438 0.81414 0.74835 0.62246 0.88450 0.86652 0.85712 0.17296 0.10151 0.13793 1.17426 0.81414 0.73095 0.60624 0.87148 0.90505 0.90685 0.07482 0.15558 0.15683 1.17436 0.81406 0.73252 0.78223 0.93123 0.74267 0.96549 0.17499 0.06496 0.26462 1.17440 0.81420 0.74691 0.60363 0.78154 0.93755 0.87479 0.03873 0.15678 0.14939 1.17433 0.81431 0.75223 0.64493 0.83467 0.85272 0.96619 0.12882 0.13138 0.20065 0.51867 0.24092 0.51171 0.22451 0.51500 0.25642 0.51733 0.26189 0.50900 0.26905 0.50658 0.25394 0.50341 0.21580 0.50910 0.23414 0.51474 0.26252 0.51900 0.28922 0.51599 0.25272 0.51964 0.27835 0.51916 0.27664 -0.2957 0.5329 0.6082 0.8609 -66.0464 -82.5916 -70.9907 -10.4339 -5.7984 -0.4983 7.1632 -9.3820 2.2189 -10.4339 -5.7984 -0.4983 67.4260 54.8647 26.1271 44.2018 20.9186 7.7302 21.1052 22.1484 17.7586 -2.7012 -2718.8753 -934.6620 -198.1877 -328.3007 -61.6064 -201.6224 -21.4607 -54.8465 -29.1413 -680.6387 -513.7362 -188.2616 -15.6433 -29.7583 -61.5705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52609999999999 AuxInfo=1/0/N:11,8,10,9,7,6,5,1,4,3,2/rA:24ClOOOCCCCCCCHHHHHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s5;s1s6;s4s8;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.242677 0.000000 4.729638 2.374320 0.000000 7.342476 4.292317 4.905424 0.000000 4.420673 1.488875 1.475017 3.788755 0.000000 2.822027 1.479545 2.370427 5.542357 2.405244 0.000000 4.238428 2.366307 1.476720 5.537687 2.357360 1.550427 0.000000 5.680690 2.464427 2.499967 2.405601 1.528938 3.512678 3.268217 0.000000 1.881277 2.502044 3.128893 6.768712 3.309821 1.530719 2.551878 4.694866 0.000000 5.953261 2.964172 3.858473 1.466724 2.540652 4.325896 4.522890 1.532938 5.425591 0.000000 8.010966 5.241494 6.215208 1.461074 4.963123 6.581007 6.801150 3.740348 7.733821 2.428522 0.000000 4.497853 2.126732 2.076320 4.158736 1.106387 3.094440 3.192022 2.204997 3.566549 2.843081 5.192282 0.000000 2.968311 2.082689 3.310484 5.803478 3.248175 1.103170 2.222193 4.057556 2.176160 4.707904 6.745845 4.036611 0.000000 4.524916 3.325940 2.083206 6.586622 3.273710 2.245207 1.101506 4.269654 2.685707 5.577944 7.876669 3.930201 2.852267 0.000000 4.998569 2.822716 2.143548 5.263362 2.820655 2.199588 1.107031 3.222125 3.473748 4.486037 6.553434 3.834389 2.425626 1.809882 0.000000 5.918981 2.719723 2.735905 2.636441 2.166833 3.463441 3.063087 1.104966 4.856518 2.164754 3.998006 3.107818 3.771945 4.082171 2.652556 0.000000 6.547365 3.416271 2.750440 2.620662 2.154887 4.346757 3.808258 1.105660 5.420452 2.164169 4.006231 2.525486 4.996397 4.666472 3.772819 1.787187 0.000000 2.433014 2.757789 2.894456 6.803263 3.135638 2.193781 2.823111 4.646337 1.100088 5.418467 7.796072 3.085679 3.101692 2.874874 3.887334 5.015879 5.205531 0.000000 2.416006 3.456032 3.713273 7.673339 4.200071 2.183428 2.851647 5.537910 1.101926 6.388065 8.690394 4.534009 2.538959 2.596165 3.698446 5.561101 6.221128 1.812565 0.000000 5.362383 2.633979 4.172426 2.129473 2.812260 3.997343 4.524353 2.185063 5.101779 1.110662 2.686541 3.219750 4.176106 5.610716 4.476349 2.515120 3.092348 5.274878 6.062676 0.000000 6.039869 3.346186 4.182939 2.124679 2.800423 4.783706 5.063336 2.193431 5.636081 1.114851 2.707568 2.648783 5.311987 6.052837 5.228715 3.100005 2.530602 5.446666 6.670192 1.802650 0.000000 9.035283 6.178913 6.967379 2.062582 5.822877 7.453569 7.541183 4.467811 8.680470 3.351408 1.101418 6.108857 7.577456 8.602819 7.178706 4.578367 4.580529 8.758930 9.599732 3.676699 3.691397 0.000000 8.142522 5.535897 6.503074 2.136424 5.178827 6.962286 7.247883 4.123227 7.959716 2.725565 1.111501 5.170390 7.243433 8.299387 7.150966 4.629586 4.283962 7.897852 8.977403 3.079133 2.528634 1.805221 0.000000 7.646572 5.121982 6.469382 2.135645 5.165156 6.427202 6.854186 4.096630 7.573625 2.717452 1.111210 5.469780 6.437836 7.953014 6.590134 4.232963 4.613650 7.763337 8.515721 2.498353 3.108161 1.805770 1.805224 0.000000 1.5556285 0.3832862 0.3235782 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= 139 139 139 139 139 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 22847 LenC2= 4246 LenP2D= 14201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.01D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -959.348972348972 -959.391182738646 -0.042210389674 -959.495832109572 -0.104649370925 -959.499703057233 -0.003870947661 -959.505561185384 -0.005858128151 -959.505640709705 -0.000079524321 -959.505651035139 -0.000010325434 -959.505726489315 -0.000075454176 -959.505726591117 -0.000000101802 -959.505726640928 -0.000000049811 -959.505726719183 -0.000000078255 -959.505726720425 -0.000000001242 -959.505726720562 -0.000000000137 -959.505726720570 -0.000000000008 -959.505726721 14 9.564961818137e+02 -3.739859055529e+03 1.085148872570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16319772e-01 2.09645823e-01 2.39272172e-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 17 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003005016 -0.039148453 -0.002971185 0.009581456 -0.019028203 -0.012721999 -0.002641751 0.022917928 -0.015827926 -0.000973526 0.008958981 0.006356654 0.008547016 0.006684690 0.000048756 -0.005984370 -0.002423046 0.007179224 -0.001680015 0.008056814 0.007293415 0.001564564 0.003128020 -0.005180625 -0.009090633 0.029137381 0.001752142 0.002475471 0.006936736 0.009967602 0.004229981 0.009626415 0.009250613 0.006184210 0.000374708 0.001217476 -0.009555934 0.003753593 0.000335937 -0.004054533 -0.003814685 0.004896594 -0.003733806 -0.003491270 0.005970524 -0.002466823 -0.003831482 -0.002506369 -0.000033755 -0.003752392 -0.004200774 0.002633474 0.000825363 0.006208068 0.001935167 -0.000910078 0.001309342 -0.004202989 -0.002228727 -0.002301924 -0.002700059 -0.000432305 -0.007685700 0.007306149 -0.005790063 -0.000077296 0.005923013 -0.004205415 -0.009222187 -0.000257291 -0.011344511 0.000909638 0.039148453 0.008778191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.519519432677 -959.519554575350 -0.000035142673 -959.519554580718 -0.000000005369 -959.519554989213 -0.000000408495 -959.519555041451 -0.000000052238 -959.519555048736 -0.000000007284 -959.519555049041 -0.000000000305 -959.519555049039 0.000000000002 -959.519555049055 -0.000000000016 -959.519555049 9 9.558929732104e+02 -3.711032704720e+03 1.071123039562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.687349 -18.785410 -18.780619 -18.758549 -10.005123 -9.979737 -9.968925 -9.962297 -9.940958 -9.932819 -9.899803 -9.166017 -6.992020 -6.978083 -6.977760 -0.996689 -0.927099 -0.910148 -0.777782 -0.733305 -0.691617 -0.634711 -0.616252 -0.568669 -0.561691 -0.531749 -0.465415 -0.461386 -0.445770 -0.431552 -0.419576 -0.402626 -0.401212 -0.387831 -0.376751 -0.363945 -0.358270 -0.356192 -0.325368 -0.317702 -0.303669 -0.288571 -0.262665 -0.258209 -0.250793 -0.232075 -0.220375 -0.200482 -0.029801 0.034123 0.039157 0.054179 0.080010 0.086207 0.099972 0.101856 0.116149 0.120638 0.127490 0.140949 0.142166 0.154664 0.159422 0.168929 0.172537 0.178897 0.181997 0.198752 0.202504 0.219753 0.236258 0.242972 0.244766 0.250993 0.255990 0.284707 0.305398 0.312906 0.316613 0.322656 0.326530 0.340514 0.349317 0.354180 0.368606 0.380819 0.401349 0.422518 0.424232 0.453568 0.486196 0.505205 0.513898 0.600717 0.625554 0.704665 0.715351 0.753053 0.766689 0.798689 0.816238 0.830054 0.849497 0.863858 0.873654 0.900775 0.934325 0.941836 0.957193 0.975670 0.992690 1.012107 1.032965 1.035139 1.057618 1.062505 1.081957 1.111135 1.128760 1.144079 1.171251 1.214907 1.225962 1.234653 1.294497 1.396006 1.654780 1.712342 1.804285 5.904576 5.909391 5.925991 8.673293 22.406925 22.458648 22.517634 22.547110 22.566061 22.594264 22.652919 41.501673 41.529804 41.546650 217.548920 137.017127 29.117344 29.117340 29.118533 15.960780 15.959328 15.957932 15.957192 15.959612 15.958878 15.955265 21.398327 20.479408 20.497527 20.498004 2.250085 2.488596 2.767798 2.187929 1.881575 1.779288 1.897141 1.720859 1.759519 1.591655 1.510767 1.290083 1.241447 1.413428 1.479775 1.107701 1.358018 1.394923 1.370429 1.337236 1.368457 1.615411 1.747045 1.399395 1.474845 1.659624 2.364520 2.104664 2.344646 2.350290 2.316949 2.253680 2.166113 2.479370 2.030602 2.131825 1.703382 1.341521 1.402461 1.405359 1.646854 1.344720 1.575851 1.406587 1.533607 1.570317 1.507792 1.146004 1.483691 1.711767 1.099401 1.391880 1.470055 1.743960 1.710939 1.677194 1.215645 1.592210 1.383574 1.441817 1.354583 1.920294 2.048551 1.507815 1.870279 2.018524 1.778721 1.756848 1.705461 2.031778 1.988766 2.176876 1.849068 2.150816 2.453898 1.933784 1.730761 1.614193 2.485607 2.984801 3.131803 3.052481 2.739178 2.799662 2.751866 2.818579 2.803175 2.799152 3.020010 2.924881 2.917920 2.923074 2.857987 3.077050 2.947770 2.885815 2.609731 2.917976 2.917568 2.878276 2.593270 2.698327 2.859184 2.637328 2.783128 2.792585 2.615202 2.857522 2.878644 2.849332 3.046198 5.210716 5.093836 5.196333 16.520926 16.533687 16.558825 34.767369 57.406112 57.409138 57.390157 57.396816 57.400707 57.376839 57.382919 105.844689 105.846493 105.847595 561.726837 9.558929732104D+02 PT1683.100S 2018-01-31T11:59:54.000+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 Cl O O O C C C C C C C H H H H H H H H H H H H H 0.002215 -0.260345 -0.239616 -0.266055 -0.030063 -0.009353 -0.379864 -0.396201 -0.647132 -0.277919 -0.500232 0.240412 0.263782 0.228576 0.220773 0.221945 0.239488 0.280790 0.256761 0.222744 0.191788 0.231291 0.202015 0.204199 0.00000 -9.97974 -9.96893 -9.96230 -9.94096 -9.93282 -9.89980 -9.16602 -6.99202 -6.97808 -6.97776 -0.99669 -0.92710 -0.91015 -0.77778 -0.73331 -0.69162 -0.63471 -0.61625 -0.56867 -0.56169 -0.53175 -0.46541 -0.46139 -0.44577 -0.43155 -0.41958 -0.40263 -0.40121 -0.38783 -0.37675 -0.36394 -0.35827 -0.35619 -0.32537 -0.31770 -0.30367 -0.28857 -0.26266 -0.25821 -0.25079 -0.23208 -0.22038 -0.20048 -0.02980 0.03412 0.03916 0.05418 0.08001 0.08621 0.09997 0.10186 0.11615 0.12064 0.12749 0.14095 0.14217 0.15466 0.15942 0.16893 0.17254 0.17890 0.18200 0.19875 0.20250 0.21975 0.23626 0.24297 0.24477 0.25099 0.25599 0.28471 0.30540 0.31291 0.31661 0.32266 0.32653 0.34051 0.34932 0.35418 0.36861 0.38082 0.40135 0.42252 0.42423 0.45357 0.48620 0.50520 0.51390 0.60072 0.62555 0.70467 0.71535 0.75305 0.76669 0.79869 0.81624 0.83005 0.84950 0.86386 0.87365 0.90078 0.93433 0.94184 0.95719 0.97567 0.99269 1.01211 1.03297 1.03514 1.05762 1.06251 1.08196 1.11113 1.12876 1.14408 1.17125 1.21491 1.22596 1.23465 1.29450 1.39601 1.65478 1.71234 1.80428 5.90458 5.90939 5.92599 8.67329 22.40692 22.45865 22.51763 22.54711 22.56606 22.59426 22.65292 41.50167 41.52980 41.54665 217.54892 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.68735 -18.78541 -18.78062 -18.75855 -10.00512 -9.97974 -9.96893 -9.96230 -9.94096 -9.93282 -9.89980 -9.16602 -6.99202 -6.97808 -6.97776 -0.99669 -0.92710 -0.91015 -0.77778 -0.73331 -0.69162 -0.63471 -0.61625 -0.56867 -0.56169 -0.53175 -0.46541 -0.46139 -0.44577 -0.43155 -0.41958 -0.40263 -0.40121 -0.38783 -0.37675 -0.36394 -0.35827 -0.35619 -0.32537 -0.31770 -0.30367 -0.28857 -0.26266 -0.25821 -0.25079 -0.23208 -0.22038 -0.20048 -0.02980 0.03412 0.03916 0.05418 0.08001 0.08621 0.09997 0.10186 0.11615 0.12064 0.12749 0.14095 0.14217 0.15466 0.15942 0.16893 0.17254 0.17890 0.18200 0.19875 0.20250 0.21975 0.23626 0.24297 0.24477 0.25099 0.25599 0.28471 0.30540 0.31291 0.31661 0.32266 0.32653 0.34051 0.34932 0.35418 0.36861 0.38082 0.40135 0.42252 0.42423 0.45357 0.48620 0.50520 0.51390 0.60072 0.62555 0.70467 0.71535 0.75305 0.76669 0.79869 0.81624 0.83005 0.84950 0.86386 0.87365 0.90078 0.93433 0.94184 0.95719 0.97567 0.99269 1.01211 1.03297 1.03514 1.05762 1.06251 1.08196 1.11113 1.12876 1.14408 1.17125 1.21491 1.22596 1.23465 1.29450 1.39601 1.65478 1.71234 1.80428 5.90458 5.90939 5.92599 8.67329 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-0.26136 0.01465 -0.06307 -0.23097 -0.58299 0.05215 0.17597 -0.11677 -0.01091 0.09239 -0.07979 0.15346 -0.15238 -0.04851 -0.17901 -0.08791 -0.04576 0.07219 -0.14442 0.07641 -0.05450 -0.08585 0.08352 0.18999 0.18735 -0.16504 -0.36297 0.20840 -0.11011 0.18013 -0.54351 -0.00216 0.07740 0.00603 -0.10123 -0.44862 -1.01226 -0.59166 -0.92135 0.24780 0.07639 -0.65354 0.04661 0.41744 -0.94740 0.31637 -0.05771 0.87983 -1.35368 0.54982 0.33194 0.42239 -0.47613 -0.15445 0.21295 -0.02767 -0.27180 0.05144 -0.03944 -0.03817 0.21109 -0.02536 -0.00047 -0.00017 -0.00095 -0.00096 -0.00935 -0.01902 -0.15466 -0.03966 0.09956 0.00486 -0.02028 0.00572 0.03082 0.00013 -0.00016 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74383 1.22404 0.97401 1.01220 1.08326 0.92560 1.80309 1.78198 1.80232 0.22762 0.22931 0.22787 0.92410 0.65522 0.91212 0.98159 0.56301 0.97537 1.13245 0.85928 0.94931 0.92459 1.04083 1.10275 1.25152 0.27542 0.34894 0.39298 1.13244 0.85929 0.95111 0.91234 1.11324 1.14442 1.14017 0.30823 0.38045 0.31215 1.13240 0.85938 0.94633 0.90889 0.97251 1.14247 1.29150 0.18521 0.38254 0.45145 1.17465 0.81392 0.76868 0.52848 0.84108 0.66168 0.95094 0.03007 0.05944 0.16976 1.17448 0.81408 0.75166 0.50807 0.74748 0.89622 0.89881 0.01491 0.08732 0.12713 1.17442 0.81414 0.74688 0.63044 0.89079 0.86835 0.82961 0.18880 0.09886 0.11844 1.17426 0.81414 0.73136 0.60498 0.85874 0.90010 0.92482 0.05248 0.14607 0.18668 1.17445 0.81410 0.73406 0.77791 0.93476 0.70795 0.95169 0.17273 0.09894 0.22340 1.17442 0.81423 0.74412 0.60829 0.75254 0.91911 0.90902 0.01834 0.14175 0.17880 1.17437 0.81435 0.74821 0.65918 0.83564 0.83960 0.95348 0.13717 0.13649 0.19978 0.51860 0.25279 0.51325 0.22901 0.51317 0.25771 0.51380 0.26467 0.51005 0.26585 0.50789 0.26231 0.50816 0.20917 0.50906 0.23224 0.51244 0.26448 0.51433 0.30439 0.51405 0.25317 0.51254 0.28684 0.51230 0.28447 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 Cl O O O C C C C C C C H H H H H H H H H H H H H -0.046531 -0.278082 -0.253840 -0.272690 0.001293 -0.020180 -0.360731 -0.393628 -0.589980 -0.260624 -0.498272 0.228614 0.257736 0.229122 0.221529 0.224100 0.229797 0.282672 0.258695 0.223084 0.181281 0.232785 0.200623 0.203227 0.00000 -1.82404854e-01 2.88954555e-01 3.32380914e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4636 0.7344 0.8448 1.2117 -66.5529 -82.7441 -70.7570 -12.5599 -7.2530 -0.5945 6.7985 -9.3928 2.5943 -12.5599 -7.2530 -0.5945 82.8286 56.1644 38.2212 45.3180 20.3354 19.6314 22.5111 21.4855 22.8131 0.7767 -2989.0325 -858.2158 -230.3889 -397.3516 -137.7985 -223.4123 -73.6459 -111.9437 -78.6329 -723.2387 -577.9101 -181.9611 -43.0485 -54.1086 -73.2836 0 -959.519555 5.259E-9 2.214E-5 5.0544849,-6.9833096,1.9288247,-9.3379819,-5.3924395,-0.4420172 C01 [X(C7H13Cl1O3)] -0.1824049 0.2889546 0.3323809 @ 0.000000958 -0.000025538 0.000000315 0.000070692 -0.000020372 -0.000027771 0.000048897 -0.000039812 -0.000017978 -0.000001844 0.000000320 0.000013317 -0.000079604 0.000040068 0.000016118 -0.000087819 0.000038275 0.000019813 0.000004410 -0.000020117 0.000031087 0.000040235 -0.000000130 0.000004963 0.000010481 0.000039062 0.000006823 0.000001107 0.000012173 -0.000000707 -0.000005042 0.000015614 -0.000007364 0.000007409 -0.000007583 -0.000008818 0.000004232 0.000000953 -0.000000539 -0.000003540 -0.000009537 -0.000000704 0.000000642 -0.000003735 -0.000004177 -0.000002185 0.000000407 -0.000000291 -0.000010710 0.000001567 -0.000009029 0.000003046 -0.000010270 0.000002517 -0.000000311 -0.000010457 0.000004051 -0.000001856 0.000001071 0.000000013 0.000000212 -0.000004700 -0.000006507 -0.000000095 0.000005509 -0.000005017 -0.000001737 -0.000000246 -0.000008955 0.000002422 -0.000002524 -0.000001162 167.52609999999999 AuxInfo=1/0/N:11,8,10,9,7,6,5,1,4,3,2/rA:24ClOOOCCCCCCCHHHHHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s5;s1s6;s4s8;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000246067 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H13ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.52609999999999 0 1 AuxInfo=1/0/N:11,8,10,9,7,6,5,1,4,3,2/rA:24ClOOOCCCCCCCHHHHHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s5;s1s6;s4s8;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19205.inp" -scrdir="/scratch/" chk=000246067-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 000246067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000149 0.000049 0.097616 0.034782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.284285e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 724.4971889707 144 328 144 48 48 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 24 24 24 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 0 167.52609999999999 AuxInfo=1/0/N:11,8,10,9,7,6,5,1,4,3,2/rA:24ClOOOCCCCCCCHHHHHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s5;s1s6;s4s8;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.242678 0.000000 4.729637 2.374320 0.000000 7.342476 4.292316 4.905423 0.000000 4.420673 1.488875 1.475016 3.788755 0.000000 2.822027 1.479545 2.370426 5.542356 2.405244 0.000000 4.238428 2.366307 1.476720 5.537686 2.357359 1.550426 0.000000 5.680691 2.464427 2.499967 2.405600 1.528939 3.512678 3.268217 0.000000 1.881277 2.502044 3.128893 6.768712 3.309821 1.530719 2.551878 4.694866 0.000000 5.953261 2.964171 3.858472 1.466723 2.540653 4.325896 4.522889 1.532938 5.425591 0.000000 8.010966 5.241495 6.215208 1.461075 4.963124 6.581007 6.801150 3.740348 7.733821 2.428522 0.000000 4.497854 2.126732 2.076320 4.158736 1.106387 3.094440 3.192021 2.204997 3.566549 2.843082 5.192283 0.000000 2.968311 2.082690 3.310484 5.803477 3.248175 1.103171 2.222193 4.057556 2.176160 4.707903 6.745845 4.036611 0.000000 4.524915 3.325939 2.083206 6.586621 3.273709 2.245206 1.101505 4.269654 2.685706 5.577943 7.876668 3.930201 2.852267 0.000000 4.998568 2.822716 2.143548 5.263362 2.820654 2.199587 1.107031 3.222125 3.473748 4.486036 6.553434 3.834388 2.425626 1.809881 0.000000 5.918981 2.719723 2.735905 2.636441 2.166833 3.463441 3.063086 1.104967 4.856518 2.164754 3.998006 3.107818 3.771945 4.082171 2.652555 0.000000 6.547365 3.416270 2.750440 2.620661 2.154887 4.346757 3.808257 1.105660 5.420452 2.164169 4.006231 2.525485 4.996397 4.666471 3.772819 1.787187 0.000000 2.433014 2.757789 2.894456 6.803263 3.135638 2.193780 2.823111 4.646338 1.100087 5.418467 7.796073 3.085679 3.101692 2.874874 3.887334 5.015879 5.205531 0.000000 2.416005 3.456032 3.713273 7.673338 4.200071 2.183427 2.851646 5.537910 1.101926 6.388064 8.690394 4.534009 2.538959 2.596165 3.698445 5.561100 6.221127 1.812564 0.000000 5.362383 2.633979 4.172426 2.129472 2.812260 3.997343 4.524352 2.185063 5.101779 1.110662 2.686541 3.219751 4.176106 5.610716 4.476348 2.515120 3.092347 5.274878 6.062676 0.000000 6.039870 3.346185 4.182939 2.124679 2.800423 4.783706 5.063336 2.193430 5.636081 1.114851 2.707569 2.648783 5.311987 6.052836 5.228715 3.100005 2.530602 5.446666 6.670192 1.802650 0.000000 9.035284 6.178913 6.967379 2.062582 5.822878 7.453569 7.541183 4.467811 8.680470 3.351409 1.101418 6.108857 7.577456 8.602819 7.178706 4.578367 4.580529 8.758930 9.599732 3.676699 3.691397 0.000000 8.142522 5.535897 6.503074 2.136424 5.178828 6.962286 7.247882 4.123227 7.959716 2.725565 1.111501 5.170391 7.243432 8.299386 7.150966 4.629586 4.283962 7.897852 8.977403 3.079133 2.528634 1.805221 0.000000 7.646572 5.121982 6.469382 2.135645 5.165157 6.427202 6.854186 4.096630 7.573625 2.717452 1.111210 5.469780 6.437835 7.953014 6.590134 4.232962 4.613650 7.763337 8.515720 2.498352 3.108161 1.805771 1.805225 0.000000 C7H13ClO3 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 0 167.52609999999999 AuxInfo=1/0/N:11,8,10,9,7,6,5,1,4,3,2/rA:24ClOOOCCCCCCCHHHHHHHHHHHHH/rB:;;;s2s3;s2;s3s6;s5;s1s6;s4s8;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5556291 0.3832862 0.3235782 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= 4656 NPrTT= 22847 LenC2= 4246 LenP2D= 14201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.01D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -959.371219755994 -959.408168647000 -0.036948891006 -959.507824400320 -0.099655753319 -959.512870466577 -0.005046066258 -959.519314512262 -0.006444045684 -959.519446821802 -0.000132309541 -959.519458460509 -0.000011638707 -959.519566772920 -0.000108312411 -959.519566546104 0.000000226816 -959.519567044216 -0.000000498112 -959.519567077757 -0.000000033541 -959.519567079933 -0.000000002176 -959.519567080217 -0.000000000284 -959.519567080248 -0.000000000031 -959.519567080244 0.000000000004 -959.519567080 15 9.558929121623e+02 -3.711032487606e+03 1.071122819393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033422. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.14D-15 1.33D-09 XBig12= 9.64D+01 4.22D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.14D-15 1.33D-09 XBig12= 2.42D+01 7.24D-01. 72 vectors produced by pass 2 Test12= 6.14D-15 1.33D-09 XBig12= 1.07D-01 4.44D-02. 72 vectors produced by pass 3 Test12= 6.14D-15 1.33D-09 XBig12= 2.28D-05 4.79D-04. 36 vectors produced by pass 4 Test12= 6.14D-15 1.33D-09 XBig12= 1.22D-09 4.65D-06. 3 vectors produced by pass 5 Test12= 6.14D-15 1.33D-09 XBig12= 9.57D-14 4.95D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 327 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.522 -0.854 94.687 -2.811 1.965 73.609 140.058 3.137 160.207 -5.980 0.601 121.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT735.700S 2018-01-31T12:03:05.000+01:00 -100.68736 -18.78542 -18.78062 -18.75856 -10.00513 -9.97974 -9.96893 -9.96230 -9.94096 -9.93282 -9.89980 -9.16602 -6.99203 -6.97809 -6.97777 -0.99670 -0.92710 -0.91015 -0.77778 -0.73330 -0.69162 -0.63471 -0.61625 -0.56867 -0.56169 -0.53175 -0.46542 -0.46139 -0.44577 -0.43155 -0.41958 -0.40263 -0.40121 -0.38783 -0.37675 -0.36395 -0.35827 -0.35619 -0.32537 -0.31770 -0.30367 -0.28857 -0.26267 -0.25821 -0.25080 -0.23208 -0.22038 -0.20049 -0.02980 0.03412 0.03916 0.05417 0.08002 0.08621 0.09998 0.10186 0.11615 0.12063 0.12748 0.14095 0.14216 0.15466 0.15942 0.16893 0.17253 0.17889 0.18199 0.19875 0.20251 0.21974 0.23626 0.24297 0.24476 0.25099 0.25599 0.28470 0.30540 0.31292 0.31659 0.32265 0.32654 0.34051 0.34930 0.35417 0.36859 0.38080 0.40135 0.42257 0.42425 0.45358 0.48621 0.50522 0.51391 0.60071 0.62553 0.70464 0.71532 0.75304 0.76670 0.79868 0.81623 0.83004 0.84949 0.86386 0.87365 0.90078 0.93431 0.94183 0.95719 0.97567 0.99268 1.01210 1.03297 1.03512 1.05763 1.06250 1.08195 1.11114 1.12876 1.14407 1.17125 1.21490 1.22596 1.23465 1.29450 1.39600 1.65478 1.71233 1.80430 5.90455 5.90936 5.92598 8.67328 22.40692 22.45865 22.51763 22.54711 22.56606 22.59426 22.65292 41.50167 41.52979 41.54665 217.54891 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 Cl O O O C C C C C C C H H H H H H H H H H H H H -0.046539 -0.278092 -0.253865 -0.272657 0.001309 -0.019936 -0.360795 -0.393610 -0.590020 -0.260764 -0.498188 0.228580 0.257670 0.229121 0.221541 0.224097 0.229774 0.282688 0.258699 0.223092 0.181322 0.232768 0.200607 0.203197 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O O C C C C C C C -0.046539 -0.278092 -0.253865 -0.272657 0.229889 0.237735 0.089867 0.060261 -0.048633 0.143650 0.138385 0.00000 -1.11166663e-01 3.69181547e-01 2.80460935e-01 1.09522161e+02 -8.53533474e-01 9.46873192e+01 -2.81129101e+00 1.96495925e+00 7.36089875e+01 -5.3058 -0.0025 -0.0018 -0.0010 1.7930 4.9887 23.4569 47.3587 64.1128 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 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 23.2547 47.3466 64.0827 81.2344 89.0729 128.9814 152.1232 188.6862 225.9043 271.1361 316.8399 326.2301 404.5947 451.1512 505.2487 653.0629 682.9223 735.6841 758.1176 824.0802 841.1313 870.8172 890.3907 916.2445 958.4733 980.0349 1004.6686 1049.9470 1083.9187 1085.4627 1103.9536 1111.4066 1124.3703 1159.1215 1162.0353 1181.7121 1193.4530 1236.5221 1255.2207 1274.3537 1277.2939 1291.0903 1326.6722 1350.4471 1360.4452 1388.2264 1438.5553 1439.6997 1454.0249 1458.1160 1470.1941 1471.6747 1493.1512 2914.0803 2926.3956 2986.9237 2995.9417 2997.7266 3012.7136 3017.5145 3048.1728 3063.9857 3082.3324 3095.7443 3102.3270 3136.8966 4.4668 4.7055 3.0982 3.5058 2.6842 2.5808 4.5811 3.2141 1.2143 3.8824 5.4661 3.0680 3.1336 3.1470 3.0400 5.0210 5.1278 3.2810 3.5754 1.6043 4.8765 2.2432 2.7066 4.2377 2.1869 2.6189 2.6335 4.4107 2.5633 3.1006 1.7785 1.8394 1.7850 1.4688 1.1744 1.2301 1.2858 1.3313 1.2022 1.2163 1.2187 1.2865 1.2688 1.2741 1.3325 1.3844 1.1022 1.1639 1.0881 1.0510 1.0607 1.0853 1.0770 1.0577 1.0380 1.0986 1.0644 1.1027 1.0664 1.0808 1.0577 1.0873 1.1035 1.1018 1.0972 1.1094 0.0014 0.0062 0.0075 0.0136 0.0125 0.0253 0.0625 0.0674 0.0365 0.1682 0.3233 0.1924 0.3022 0.3774 0.4572 1.2617 1.4090 1.0462 1.2107 0.6419 2.0327 1.0023 1.2643 2.0960 1.1837 1.4820 1.5661 2.8648 1.7744 2.1524 1.2770 1.3387 1.3296 1.1627 0.9343 1.0121 1.0790 1.1993 1.1160 1.1638 1.1714 1.2635 1.3157 1.3691 1.4530 1.5719 1.3438 1.4214 1.3554 1.3166 1.3508 1.3850 1.4147 5.2917 5.2376 5.7747 5.6288 5.8385 5.7026 5.7985 5.7902 6.0144 6.1769 6.2213 6.2218 6.4316 3.6887 2.0031 6.5785 2.4609 5.8792 2.7272 1.5071 0.6467 4.2469 7.4694 1.5174 5.8273 1.2867 14.6072 26.1894 28.6810 7.0691 11.9493 4.5783 11.4866 29.0865 30.5246 0.7785 18.8582 42.3865 16.8904 41.4407 112.6122 97.6358 28.1189 7.8493 48.9580 14.6114 2.5564 7.0622 8.0564 5.8080 10.0909 2.0692 14.9384 6.6629 1.2247 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