Gaussian 09 GINC-KIMIK2026 CBGUSER 000257708 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.06152559999992 0 1 AuxInfo=1/0/N:14,15,16,10,13,11,12,7,8,5,6,1,2,3,4,9/E:(1,2)(8,9)(10,11)(12,13)(14,15)/rA:24FFFFFFFFOCCCCCCCHHHHHHHH/rB:;;;;;;;;s9;s1s2s10;s3s4s11;s5s6s12;s10;s10;s7s8s13;s14;s14;s14;s15;s15;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13862.inp" -scrdir="/scratch/" chk=000257708.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 000257708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 19 19 19 19 19 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 11 11 12 12 13 13 16 16 10 24 11 14 15 12 13 16 17 18 19 20 21 22 23 1.3544 1.3549 1.3543 1.3539 1.3533 1.3537 1.352 1.3537 1.443 0.9806 1.5732 1.5211 1.5243 1.5684 1.5676 1.5584 1.0991 1.098 1.0984 1.0998 1.0985 1.0969 1.1219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 9 11 11 14 1 1 1 2 2 10 3 3 3 4 4 11 5 5 5 6 6 12 10 10 10 17 17 18 10 10 10 20 20 21 7 7 7 8 8 13 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 24 11 14 15 14 15 15 2 10 12 10 12 12 4 11 13 11 13 13 6 12 16 12 16 16 17 18 19 18 19 19 20 21 22 21 22 22 8 13 23 13 23 23 111.3586 100.8218 110.1429 108.9198 112.4842 111.8302 112.0347 101.4053 110.131 107.8868 109.6025 108.7371 117.8095 101.5024 109.1602 109.4891 109.24 108.7974 117.4616 101.6103 108.9738 111.3041 109.4394 108.735 115.8231 112.557 111.7539 112.8011 106.1472 106.9596 106.1494 111.9894 112.4645 111.7195 107.1498 106.512 106.6291 102.1055 110.5789 110.5203 110.1671 109.497 113.3872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 24 24 24 9 9 9 14 14 14 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 11 11 11 14 14 14 1 1 1 2 2 2 10 10 10 3 3 3 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 11 14 15 1 2 12 1 2 12 1 2 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 3 4 13 3 4 13 3 4 13 5 6 16 5 6 16 5 6 16 7 8 23 7 8 23 7 8 23 175.3326 56.331 -66.9097 70.6644 -178.5962 -53.6115 -172.0414 -61.3021 63.6826 -44.9422 65.7972 -169.2181 164.2218 -76.4384 43.0735 52.6138 171.9536 -68.5345 -74.3763 44.9634 164.4753 -45.4657 -166.202 73.927 65.0899 -55.6465 -175.5175 -167.5686 71.695 -48.176 161.0984 50.9251 -73.5477 51.8968 -58.2765 177.2507 -73.5144 176.3123 51.8395 -57.7117 52.5937 175.9046 52.4034 162.7088 -73.9803 177.0975 -72.5971 50.7138 -65.6154 46.5037 169.6118 -176.7379 -64.6187 58.4893 59.5829 171.702 -65.1899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6328 NPrTT= 33256 LenC2= 5847 LenP2D= 19858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.94D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00262 0.00370 0.00421 0.00605 0.00851 0.02688 0.04345 0.04482 0.05071 0.05355 0.05454 0.05566 0.05846 0.05872 0.06062 0.06630 0.06881 0.07353 0.07738 0.08218 0.08982 0.14198 0.14668 0.15275 0.15397 0.15701 0.15925 0.15958 0.16042 0.16077 0.16527 0.16629 0.17168 0.17480 0.19805 0.20649 0.21407 0.23148 0.24152 0.25053 0.26060 0.26466 0.27299 0.28640 0.30328 0.31063 0.31594 0.32551 0.33747 0.33812 0.33877 0.34042 0.34099 0.34159 0.38139 0.42830 0.49436 0.51604 0.52224 0.54017 0.54265 0.54310 0.54551 0.54795 0.72271 RFO step: Lambda=-4.12400310D-07. 1 2 3 0.00165403 0.00000129 0.00000000 0.00000103 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.71238 2.69876 2.69224 2.67426 2.66594 2.71178 2.67909 2.68695 2.79891 1.87175 2.95415 2.91097 2.91250 2.97443 2.97289 2.94257 2.08340 2.08590 2.08572 2.08083 2.08358 2.08310 2.07975 1.91665 1.84686 1.95021 1.86314 1.95206 1.89223 1.95373 1.85523 1.90073 1.83283 1.90146 1.84248 2.11497 1.86395 1.89212 1.86976 1.87535 1.87239 2.07995 1.85214 1.87383 1.91437 1.88341 1.88667 2.04423 1.93424 1.89607 1.96264 1.88751 1.88152 1.90024 1.92902 1.94376 1.89101 1.90348 1.89190 1.90379 1.88144 1.89661 1.92789 1.87687 1.90755 1.97077 1.91929 -0.20929 -2.35062 1.02931 3.04587 -1.09686 -3.12649 -1.10992 1.03053 -0.96399 1.05257 -3.09016 3.06066 -1.15116 0.95339 0.99378 3.06514 -1.11349 -1.13377 0.93759 3.04215 -0.92654 -3.04530 1.14401 1.05603 -1.06273 3.12658 -3.06566 1.09876 -0.99511 2.96532 0.95681 -1.17505 1.00872 -0.99979 -3.13165 -1.15948 3.11518 0.98333 -1.15079 0.83893 2.97115 0.84526 2.83498 -1.31598 2.97858 -1.31488 0.81734 -0.99315 1.03897 -3.13844 -3.00529 -0.97317 1.13260 1.14736 -3.10370 -0.99793 0.00017 0.00007 -0.00012 0.00000 -0.00006 0.00019 0.00008 0.00000 0.00005 -0.00003 0.00011 -0.00002 -0.00004 0.00010 0.00009 0.00004 0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00004 -0.00003 -0.00003 0.00008 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00006 0.00000 -0.00001 -0.00002 0.00008 -0.00002 -0.00003 -0.00004 -0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00004 0.00003 -0.00002 0.00004 0.00002 0.00001 0.00000 0.00005 0.00003 0.00003 0.00003 0.00001 0.00001 0.00005 0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00003 0.00005 0.00004 0.00004 0.00005 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00009 0.00005 -0.00006 -0.00003 -0.00005 0.00011 0.00002 0.00001 0.00005 -0.00001 0.00006 -0.00007 -0.00014 -0.00005 -0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00000 0.00002 0.00007 0.00021 0.00003 -0.00021 0.00003 0.00003 -0.00009 -0.00003 0.00000 -0.00005 0.00014 -0.00002 -0.00004 0.00006 0.00002 -0.00008 0.00006 0.00004 -0.00009 0.00000 0.00006 0.00002 -0.00013 0.00005 0.00001 -0.00005 0.00000 0.00007 -0.00005 -0.00002 0.00005 0.00013 -0.00011 -0.00007 0.00000 -0.00005 0.00010 -0.00002 -0.00004 -0.00010 0.00001 0.00001 0.00013 -0.00169 -0.00189 -0.00165 0.00024 0.00028 0.00035 0.00044 0.00048 0.00054 0.00036 0.00040 0.00047 0.00066 0.00057 0.00068 0.00035 0.00025 0.00036 0.00035 0.00026 0.00036 -0.00042 -0.00043 -0.00044 -0.00026 -0.00027 -0.00029 -0.00026 -0.00027 -0.00029 0.00017 0.00005 0.00001 0.00023 0.00011 0.00007 0.00008 -0.00003 -0.00007 0.00037 0.00034 0.00030 0.00042 0.00039 0.00035 0.00048 0.00045 0.00041 0.00029 0.00026 0.00036 0.00025 0.00022 0.00032 0.00039 0.00035 0.00045 0.00039 0.00012 -0.00021 0.00000 -0.00007 0.00028 0.00021 -0.00001 0.00020 -0.00011 -0.00009 0.00000 0.00000 0.00024 0.00036 -0.00001 0.00007 -0.00001 -0.00009 0.00002 0.00002 0.00003 -0.00005 -0.00026 -0.00028 0.00009 0.00016 0.00025 0.00011 -0.00032 -0.00029 0.00009 0.00012 -0.00006 -0.00003 0.00011 -0.00014 0.00020 0.00003 -0.00018 0.00003 0.00004 -0.00009 0.00007 -0.00012 -0.00003 0.00001 0.00014 -0.00013 0.00001 0.00031 -0.00018 -0.00001 -0.00001 0.00050 -0.00001 -0.00021 -0.00027 -0.00008 0.00007 0.00003 -0.00016 0.00001 -0.00003 -0.00005 0.00020 0.00286 0.00269 0.00293 0.00059 0.00027 0.00026 0.00067 0.00034 0.00033 0.00050 0.00017 0.00016 0.00098 0.00069 0.00088 0.00111 0.00082 0.00101 0.00102 0.00073 0.00092 -0.00233 -0.00233 -0.00227 -0.00253 -0.00252 -0.00247 -0.00235 -0.00235 -0.00229 0.00112 0.00128 0.00137 0.00141 0.00157 0.00165 0.00144 0.00159 0.00168 -0.00099 -0.00107 -0.00098 -0.00112 -0.00121 -0.00112 -0.00131 -0.00139 -0.00130 0.00075 0.00068 0.00072 0.00092 0.00085 0.00089 0.00084 0.00078 0.00081 0.00048 0.00017 -0.00027 -0.00003 -0.00013 0.00039 0.00023 0.00000 0.00024 -0.00012 -0.00003 -0.00007 -0.00013 0.00019 0.00032 0.00003 0.00005 -0.00002 -0.00009 0.00004 -0.00003 0.00003 -0.00002 -0.00019 -0.00006 0.00012 -0.00006 0.00028 0.00014 -0.00041 -0.00031 0.00008 0.00006 0.00008 -0.00006 0.00008 -0.00008 0.00022 -0.00005 -0.00011 0.00007 -0.00005 -0.00009 0.00012 -0.00011 -0.00016 0.00005 0.00015 -0.00018 0.00001 0.00038 -0.00023 -0.00003 0.00004 0.00063 -0.00012 -0.00028 -0.00027 -0.00013 0.00017 0.00001 -0.00020 -0.00009 -0.00003 -0.00004 0.00033 0.00117 0.00080 0.00128 0.00083 0.00055 0.00060 0.00110 0.00082 0.00087 0.00086 0.00058 0.00064 0.00165 0.00126 0.00155 0.00146 0.00107 0.00137 0.00137 0.00099 0.00128 -0.00276 -0.00276 -0.00272 -0.00279 -0.00279 -0.00275 -0.00261 -0.00262 -0.00258 0.00129 0.00133 0.00137 0.00163 0.00168 0.00172 0.00152 0.00156 0.00160 -0.00061 -0.00073 -0.00068 -0.00070 -0.00082 -0.00077 -0.00083 -0.00095 -0.00090 0.00104 0.00094 0.00108 0.00117 0.00107 0.00121 0.00123 0.00113 0.00127 2.71285 2.69893 2.69197 2.67424 2.66582 2.71217 2.67932 2.68695 2.79916 1.87163 2.95412 2.91090 2.91237 2.97461 2.97321 2.94259 2.08345 2.08588 2.08563 2.08087 2.08355 2.08313 2.07973 1.91646 1.84680 1.95033 1.86308 1.95234 1.89237 1.95332 1.85491 1.90081 1.83289 1.90154 1.84242 2.11504 1.86387 1.89233 1.86971 1.87524 1.87246 2.07990 1.85206 1.87396 1.91426 1.88325 1.88672 2.04438 1.93406 1.89608 1.96302 1.88728 1.88149 1.90028 1.92965 1.94364 1.89072 1.90321 1.89178 1.90396 1.88146 1.89641 1.92780 1.87685 1.90751 1.97110 1.92046 -0.20849 -2.34935 1.03014 3.04642 -1.09626 -3.12539 -1.10911 1.03140 -0.96313 1.05315 -3.08953 3.06231 -1.14990 0.95495 0.99524 3.06622 -1.11212 -1.13240 0.93858 3.04343 -0.92930 -3.04806 1.14129 1.05324 -1.06552 3.12383 -3.06828 1.09615 -0.99769 2.96661 0.95814 -1.17367 1.01036 -0.99812 -3.12993 -1.15796 3.11675 0.98494 -1.15141 0.83820 2.97047 0.84456 2.83417 -1.31675 2.97775 -1.31583 0.81644 -0.99211 1.03991 -3.13736 -3.00412 -0.97210 1.13381 1.14859 -3.10257 -0.99666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000041 0.005718 0.001654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.405566e-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 1 2 3 4 5 6 7 8 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 11 11 12 12 13 13 16 16 10 24 11 14 15 12 13 16 17 18 19 20 21 22 23 1.4353 1.4281 1.4247 1.4152 1.4108 1.435 1.4177 1.4219 1.4811 0.9905 1.5633 1.5404 1.5412 1.574 1.5732 1.5571 1.1025 1.1038 1.1037 1.1011 1.1026 1.1023 1.1006 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 9 9 9 11 11 14 1 1 1 2 2 10 3 3 3 4 4 11 5 5 5 6 6 12 10 10 10 17 17 18 10 10 10 20 20 21 7 7 7 8 8 13 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 24 11 14 15 14 15 15 2 10 12 10 12 12 4 11 13 11 13 13 6 12 16 12 16 16 17 18 19 18 19 19 20 21 22 21 22 22 8 13 23 13 23 23 109.8162 105.8176 111.7385 106.7501 111.845 108.417 111.9407 106.2968 108.9037 105.0134 108.9457 105.5663 121.1787 106.7963 108.4104 107.1296 107.4496 107.2802 119.1722 106.12 107.3626 109.6854 107.9114 108.098 117.1258 110.8239 108.6369 112.4509 108.1463 107.8033 108.8756 110.5249 111.3691 108.3467 109.0615 108.3979 109.0789 107.7988 108.6677 110.4599 107.5369 109.2945 112.9166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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|-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 D54 D55 D56 24 24 24 9 9 9 14 14 14 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 11 11 11 14 14 14 1 1 1 2 2 2 10 10 10 3 3 3 4 4 4 11 11 11 5 5 5 6 6 6 12 12 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 11 14 15 1 2 12 1 2 12 1 2 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 3 4 13 3 4 13 3 4 13 5 6 16 5 6 16 5 6 16 7 8 23 7 8 23 7 8 109.9672 -11.9917 -134.6808 58.9749 174.5155 -62.8457 -179.1345 -63.5939 59.0449 -55.2328 60.3078 -177.0534 175.363 -65.9566 54.6255 56.9394 175.6197 -63.7981 -64.9603 53.7201 174.3022 -53.087 -174.4828 65.5468 60.506 -60.8899 179.1398 -175.6495 62.9546 -57.0158 169.9006 54.8209 -67.3251 57.7956 -57.284 -179.4301 -66.4335 178.4869 56.3408 -65.9355 48.0672 170.2345 48.43 162.4327 -75.4001 170.6602 -75.3371 46.8302 -56.9035 59.5288 -179.8195 -172.1906 -55.7583 64.8934 65.7387 -177.829 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.06152559999992 AuxInfo=1/0/N:14,15,16,10,13,11,12,7,8,5,6,1,2,3,4,9/E:(1,2)(8,9)(10,11)(12,13)(14,15)/rA:24FFFFFFFFOCCCCCCCHHHHHHHH/rB:;;;;;;;;s9;s1s2s10;s3s4s11;s5s6s12;s10;s10;s7s8s13;s14;s14;s14;s15;s15;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.096686 0.000000 3.509667 2.692679 0.000000 2.669448 2.748998 2.097246 0.000000 4.291032 4.758943 2.751572 2.692890 0.000000 3.902141 4.315878 2.716665 3.524314 2.097966 0.000000 3.056411 4.656317 4.273850 2.907287 2.872477 3.546660 0.000000 4.361911 5.785194 4.778969 4.253350 2.707911 2.812914 2.104297 0.000000 2.787407 3.540980 3.591285 4.067713 3.980153 2.308097 3.852524 3.645136 0.000000 2.403345 2.395999 3.179253 3.830727 4.525833 3.101234 4.495827 4.799144 1.442952 0.000000 1.354449 1.354904 2.385034 2.385892 3.819702 3.165297 3.601620 4.502833 2.325805 1.573166 0.000000 2.366307 2.379277 1.354299 1.353901 2.380844 2.387987 3.027164 3.806163 2.869693 2.690174 1.568422 0.000000 3.148069 3.818464 2.389166 2.378697 1.353324 1.353725 2.395338 2.390696 2.674924 3.260593 2.680484 1.567608 0.000000 3.742001 2.948010 3.074087 4.466849 4.894419 3.324683 5.627113 5.679322 2.430527 1.521085 2.572701 3.240902 3.855515 0.000000 2.804301 2.980307 4.580960 4.937792 5.925839 4.516472 5.343055 5.793315 2.414957 1.524317 2.565507 4.003777 4.610694 2.525269 0.000000 3.026269 4.467769 3.801426 3.132864 2.406741 2.369851 1.352037 1.353669 2.772892 3.692728 3.201780 2.648410 1.558354 4.711516 4.690435 0.000000 4.014892 2.636961 3.104451 4.547462 5.405094 4.131695 6.188935 6.502195 3.385833 2.191919 2.797350 3.514122 4.471179 1.099146 2.928737 5.437261 0.000000 4.561813 3.904070 4.128871 5.536001 5.764539 3.973969 6.444716 6.282017 2.847354 2.181087 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6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13094 0.86128 1.02535 0.91015 1.40641 1.41814 1.12047 0.47662 0.48359 0.30074 1.13095 0.86128 1.02641 0.90645 1.29963 1.23217 1.41151 0.41135 0.35697 0.49453 1.13096 0.86126 1.02735 0.91059 1.40600 1.34865 1.18513 0.46972 0.45913 0.32753 1.13097 0.86125 1.02928 0.90710 1.36792 1.19816 1.37146 0.44020 0.35677 0.44779 1.13096 0.86126 1.02867 0.90866 1.22999 1.38061 1.32713 0.36129 0.45139 0.43944 1.13095 0.86127 1.02621 0.91212 1.39887 1.28739 1.25756 0.46489 0.39496 0.39317 1.13095 0.86132 1.02631 0.90458 1.35287 1.31209 1.27763 0.46017 0.42266 0.39790 1.13096 0.86132 1.02606 0.90853 1.21103 1.32327 1.40693 0.36616 0.43004 0.48510 1.13224 0.85955 0.93205 0.92201 1.14470 1.00616 1.32928 0.41700 0.25889 0.51518 1.17446 0.81398 0.75173 0.45472 0.81482 0.77124 0.93220 0.00909 0.04387 0.02544 1.17458 0.81369 0.79241 0.40863 0.84899 0.83348 0.74129 0.05307 0.03968 0.05515 1.17454 0.81377 0.79382 0.38265 0.90908 0.80242 0.72916 0.07714 0.07020 0.03907 1.17454 0.81379 0.79647 0.37797 0.78683 0.81862 0.83475 0.04017 0.04535 0.06361 1.17416 0.81430 0.72253 0.70274 0.93702 0.94057 0.87005 0.22204 0.22968 0.12889 1.17418 0.81425 0.72555 0.69710 0.90251 0.92795 0.90957 0.17985 0.23512 0.16357 1.17456 0.81397 0.80050 0.45798 0.83797 0.79471 0.83054 0.09811 0.08763 0.07689 0.50693 0.23779 0.51126 0.26741 0.50793 0.22549 0.50741 0.23397 0.50810 0.24393 0.51105 0.26327 0.49738 0.24819 0.48121 0.14584 5.4784 -3.9202 -0.5887 6.7622 -89.6499 -88.9009 -93.1849 -6.9981 -1.9249 -0.6652 0.9287 1.6776 -2.6063 -6.9981 -1.9249 -0.6652 14.7490 -30.9310 5.2306 1.9477 -9.3237 -3.2015 -1.7122 -7.7805 0.6733 1.8650 -1806.5220 -726.4662 -648.9845 -43.9828 8.2265 -34.6537 30.5883 0.2200 15.5254 -426.8406 -410.5956 -233.1698 9.3599 -8.8732 -1.1212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.06152559999992 AuxInfo=1/0/N:14,15,16,10,13,11,12,7,8,5,6,1,2,3,4,9/E:(1,2)(8,9)(10,11)(12,13)(14,15)/rA:24FFFFFFFFOCCCCCCCHHHHHHHH/rB:;;;;;;;;s9;s1s2s10;s3s4s11;s5s6s12;s10;s10;s7s8s13;s14;s14;s14;s15;s15;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291311 0.000000 3.630245 2.744492 0.000000 2.684333 2.716547 2.279818 0.000000 4.250570 4.781457 2.828071 2.656017 0.000000 3.949318 4.432598 2.675529 3.624536 2.274572 0.000000 3.061149 4.784556 4.405995 2.958404 2.793005 3.651030 0.000000 4.344274 5.896542 4.804210 4.398795 2.798500 2.743909 2.294342 0.000000 2.791873 3.687206 3.827812 4.350003 4.469170 2.748731 4.190843 3.865869 0.000000 2.440872 2.435779 3.193389 3.886442 4.720912 3.291656 4.680605 4.890975 1.481121 0.000000 1.435327 1.428122 2.433839 2.411644 3.870294 3.246743 3.717871 4.556775 2.428942 1.563268 0.000000 2.389164 2.392373 1.424671 1.415159 2.406190 2.433674 3.108386 3.859786 3.135487 2.732948 1.573998 0.000000 3.114318 3.870328 2.413474 2.408362 1.410756 1.435013 2.418220 2.404307 3.074722 3.400377 2.714102 1.573185 0.000000 3.812949 2.985247 3.006131 4.514349 5.077177 3.444265 5.774803 5.698468 2.501330 1.540420 2.570755 3.253822 3.955807 0.000000 2.836168 2.885400 4.552645 4.907310 6.119418 4.779392 5.579378 6.013885 2.425876 1.541229 2.518247 4.011669 4.778579 2.553910 0.000000 2.956338 4.549876 3.846838 3.179862 2.427938 2.423267 1.417714 1.421875 3.069443 3.817135 3.241616 2.670847 1.557139 4.793763 4.900228 0.000000 4.117880 2.651896 3.052804 4.577031 5.550593 4.240327 6.322720 6.531221 3.454814 2.189942 2.802913 3.524652 4.555378 1.102486 2.854784 5.510877 0.000000 4.597275 3.943678 4.061272 5.579878 5.966024 4.084395 6.577750 6.263469 2.788591 2.162876 3.514362 4.288277 4.803704 1.103809 2.732084 5.493111 1.786585 0.000000 4.189360 3.451478 2.469080 4.332207 4.405811 2.719199 5.586729 5.269157 2.758796 2.211254 2.882506 2.995602 3.454644 1.103713 3.525169 4.523900 1.782624 1.795786 0.000000 2.483730 3.266712 5.079565 4.968795 6.241377 5.092378 5.194647 5.808269 2.619190 2.185845 2.760324 4.251758 4.888557 3.508256 1.101128 4.678928 3.868428 3.731585 4.366811 0.000000 3.202642 2.558581 4.678557 5.017475 6.594717 5.456117 6.161738 6.843959 3.403080 2.197602 2.776815 4.297793 5.348052 2.846896 1.102581 5.631825 2.706575 3.116402 3.881561 1.794760 0.000000 3.842750 3.888068 5.270491 5.884981 6.823558 5.197805 6.382803 6.502324 2.690205 2.158715 3.474529 4.859516 5.454841 2.752955 1.102329 5.549327 3.172691 2.469304 3.748954 1.787121 1.795933 0.000000 2.502331 4.344277 4.180437 3.644721 3.397207 2.761661 2.076520 2.065694 2.314624 3.236084 2.963672 2.958950 2.229467 4.418471 4.106708 1.100559 5.201820 4.988848 4.368892 3.777450 4.943289 4.687544 0.000000 3.618146 4.247943 3.781354 4.701325 4.336477 2.268249 4.571451 3.795221 0.990486 2.041921 3.019742 3.362906 3.049464 2.450926 3.176932 3.277125 3.524465 2.614067 2.379764 3.543386 4.095476 3.251264 2.741697 0.000000 0.7408351 0.4310533 0.4063498 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= 172 172 172 172 173 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 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= 6328 NPrTT= 33256 LenC2= 5809 LenP2D= 19659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.27D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1144.02406182036 -1144.03635285874 -0.012291038373 -1144.29607705990 -0.259724201162 -1144.30743142544 -0.011354365538 -1144.31041243290 -0.002981007464 -1144.31055795323 -0.000145520328 -1144.31056687409 -0.000008920856 -1144.31066977255 -0.000102898461 -1144.31067025267 -0.000000480124 -1144.31067029077 -0.000000038104 -1144.31067038960 -0.000000098827 -1144.31067039234 -0.000000002743 -1144.31067039247 -0.000000000130 -1144.31067039249 -0.000000000016 -1144.31067039 14 1.141136213762e+03 -5.638226477163e+03 1.888981690401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.15536778e+00 -1.54232913e+00 -2.31601266e-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 9 9 9 9 9 9 9 9 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.027917462 -0.020457551 0.057179782 0.037989876 0.047322628 -0.017904482 0.022201265 0.004285890 -0.058493414 -0.026758017 0.034695480 0.041632068 -0.047790895 0.035602938 -0.009306362 0.015201526 -0.036803695 -0.044852064 -0.008990005 0.049591091 0.042835568 -0.036819211 -0.043806965 -0.028122151 -0.000574847 -0.018920429 0.016179233 0.000452768 0.002236226 -0.001795064 0.003306261 -0.030095003 -0.030482061 0.002656571 -0.031307318 0.013736877 0.016581514 -0.002854407 0.031457537 0.005021082 0.008183315 -0.014243031 0.008050064 0.005923476 0.013772584 0.043312784 -0.010622065 0.001177396 0.001759192 0.003389121 0.001916988 0.002531259 -0.005515938 0.003322051 -0.004863326 0.001566771 0.000604596 -0.004001464 0.001813959 0.001106317 0.002619507 0.003983350 -0.000456621 0.000594513 -0.003574398 -0.006302029 -0.006555110 0.009950131 -0.009402717 0.001992156 -0.004586608 -0.003561001 0.058493414 0.023477851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.36248496578 -1144.36253388551 -0.000048919725 -1144.36253323094 0.000000654573 -1144.36253464316 -0.000001412220 -1144.36253466608 -0.000000022922 -1144.36253467452 -0.000000008447 -1144.36253467496 -0.000000000431 -1144.36253467496 -0.000000000008 -1144.36253467500 -0.000000000033 -1144.36253467 9 1.139557196581e+03 -5.565537593548e+03 1.853402653583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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3.400629 3.121617 3.300071 3.323901 3.205450 3.086781 3.159439 3.433940 5.217127 6.204294 6.354919 6.418007 6.513749 6.314629 6.415919 6.553712 6.580764 57.418637 57.407197 57.386688 57.377856 57.405586 57.379173 57.394106 105.847969 135.443802 135.438007 135.434037 135.435021 135.434137 135.430858 135.431565 135.428703 1.139557196581D+03 PT3279.200S 2018-02-22T21:22:33.000+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 F F F F F F F F O C C C C C C C H H H H H H H H -0.133701 -0.131244 -0.126321 -0.110889 -0.119407 -0.127377 -0.146491 -0.149394 -0.517071 0.208456 0.239033 0.208144 0.247902 -0.741980 -0.729643 0.027153 0.255277 0.221331 0.266577 0.258617 0.247970 0.225677 0.254430 0.372949 0.00000 -24.31962 -24.31048 -24.30979 -18.80833 -10.13827 -10.13670 -10.11934 -10.10257 -10.02424 -9.93006 -9.91598 -1.20580 -1.18750 -1.17080 -1.16358 -1.14190 -1.13450 -1.12452 -1.11534 -0.98023 -0.79110 -0.76504 -0.71600 -0.66819 -0.66241 -0.61406 -0.58215 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1.77419 1.83612 1.91452 1.95147 1.99236 2.02038 2.05897 2.08925 22.19375 22.35783 22.41717 22.45339 22.51039 22.59184 22.60557 41.48210 52.87812 52.91113 52.94492 52.97150 52.97447 52.98020 52.98837 53.00677 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.33741 -24.33168 -24.32861 -24.32757 -24.31984 -24.31962 -24.31048 -24.30979 -18.80833 -10.13827 -10.13670 -10.11934 -10.10257 -10.02424 -9.93006 -9.91598 -1.20580 -1.18750 -1.17080 -1.16358 -1.14190 -1.13450 -1.12452 -1.11534 -0.98023 -0.79110 -0.76504 -0.71600 -0.66819 -0.66241 -0.61406 -0.58215 -0.55735 -0.55508 -0.54930 -0.53113 -0.52338 -0.51040 -0.50052 -0.49783 -0.49249 -0.46498 -0.43068 -0.42573 -0.41873 -0.40685 -0.40138 -0.39888 -0.39726 -0.38830 -0.38802 -0.38273 -0.37767 -0.37474 -0.37377 -0.37145 -0.36914 -0.36690 -0.35893 -0.35865 -0.34946 -0.33714 -0.32871 -0.31988 -0.27327 -0.07968 -0.06225 -0.02450 -0.01166 0.01831 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13102 0.86124 1.02809 0.92344 1.38432 1.40801 1.11543 0.48132 0.48988 0.34492 1.13102 0.86123 1.02918 0.92148 1.29735 1.20699 1.40266 0.43397 0.37661 0.49954 1.13103 0.86122 1.03037 0.92190 1.39751 1.36928 1.13834 0.47489 0.47943 0.34357 1.13104 0.86119 1.03300 0.91916 1.37748 1.18693 1.33868 0.45637 0.37401 0.44666 1.13104 0.86121 1.03243 0.92091 1.21122 1.33514 1.35805 0.37830 0.43974 0.46225 1.13102 0.86125 1.02749 0.92468 1.38795 1.28050 1.23886 0.49062 0.42173 0.41370 1.13104 0.86126 1.03021 0.91936 1.34865 1.28716 1.26945 0.46455 0.43347 0.41674 1.13103 0.86127 1.02926 0.92197 1.23561 1.28475 1.38548 0.40303 0.43399 0.48115 1.13234 0.85947 0.94101 0.93140 1.21333 1.10662 1.12124 0.44777 0.37340 0.35711 1.17452 0.81396 0.74895 0.48573 0.82575 0.73679 0.92950 0.05344 0.03300 0.05460 1.17480 0.81365 0.79210 0.45590 0.82880 0.81041 0.70945 0.02846 0.02637 0.05288 1.17471 0.81372 0.78743 0.46376 0.90002 0.76515 0.70902 0.04527 0.07299 0.03292 1.17473 0.81377 0.79670 0.42782 0.78678 0.78949 0.79447 0.04092 0.04483 0.06430 1.17419 0.81431 0.72214 0.71655 0.93137 0.94673 0.85446 0.20921 0.24355 0.12362 1.17421 0.81428 0.72645 0.69503 0.88059 0.93774 0.90607 0.15954 0.20911 0.17152 1.17469 0.81396 0.79730 0.49483 0.81870 0.77962 0.81346 0.10989 0.07787 0.06757 0.50512 0.23481 0.50710 0.25481 0.50746 0.24537 0.50670 0.23538 0.50657 0.25992 0.50764 0.25854 0.50146 0.22046 0.47948 0.14167 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 F F F F F F F F O C C C C C C C H H H H H H H H -0.167665 -0.160042 -0.147549 -0.124526 -0.130308 -0.177819 -0.161885 -0.167552 -0.483692 0.143750 0.307172 0.234996 0.266188 -0.736144 -0.674549 0.052120 0.260073 0.238091 0.247164 0.257918 0.233513 0.233817 0.278080 0.378848 0.00000 1.78732231e+00 -1.07016102e+00 -5.56108073e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5429 -2.7201 -1.4135 5.4804 -90.3923 -94.5500 -92.5705 -3.7054 -2.7834 1.2452 2.1120 -2.0457 -0.0662 -3.7054 -2.7834 1.2452 17.4034 -3.9790 2.3255 -7.6496 -1.6744 -4.4078 -1.7131 -6.4633 -4.7187 3.9032 -1912.3444 -786.7878 -663.7663 -30.4073 -1.8553 0.6250 34.8463 -5.7558 13.5766 -461.7736 -430.4170 -233.4773 6.3070 -15.3635 0.6790 0 -1144.3625347 4.535E-9 6.492E-5 1.5702119,-1.5209586,-0.0492533,-2.7548373,-2.0693925,0.9257513 C01 [X(C7H8F8O1)] 1.7873223 -1.070161 -0.5561081 @ -0.000030396 0.000010413 0.000161600 0.000014250 0.000082487 0.000001877 -0.000069063 -0.000057806 0.000091019 -0.000001120 0.000013942 -0.000025584 0.000036777 -0.000060384 0.000019157 0.000059662 -0.000142625 -0.000123783 -0.000031909 0.000068749 0.000047550 0.000009391 -0.000004826 0.000005702 -0.000002656 -0.000105309 -0.000009408 0.000063781 0.000113107 -0.000080045 0.000011788 -0.000084996 -0.000096695 0.000072299 0.000113473 -0.000139816 -0.000191747 0.000166729 0.000104120 -0.000013305 -0.000070427 0.000024417 -0.000066173 -0.000023827 -0.000049356 0.000014597 -0.000086000 -0.000031674 0.000016916 0.000009483 0.000005540 -0.000014352 0.000010795 -0.000002576 0.000042767 -0.000002546 -0.000004550 0.000047853 0.000042120 0.000038322 -0.000012710 0.000009597 -0.000003561 -0.000009066 -0.000012278 -0.000000171 0.000005654 0.000003695 0.000041548 0.000046762 0.000006433 0.000026370 252.06152559999992 AuxInfo=1/0/N:14,15,16,10,13,11,12,7,8,5,6,1,2,3,4,9/E:(1,2)(8,9)(10,11)(12,13)(14,15)/rA:24FFFFFFFFOCCCCCCCHHHHHHHH/rB:;;;;;;;;s9;s1s2s10;s3s4s11;s5s6s12;s10;s10;s7s8s13;s14;s14;s14;s15;s15;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000257708 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H8F8O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.06152559999992 0 1 AuxInfo=1/0/N:14,15,16,10,13,11,12,7,8,5,6,1,2,3,4,9/E:(1,2)(8,9)(10,11)(12,13)(14,15)/rA:24FFFFFFFFOCCCCCCCHHHHHHHH/rB:;;;;;;;;s9;s1s2s10;s3s4s11;s5s6s12;s10;s10;s7s8s13;s14;s14;s14;s15;s15;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14857.inp" -scrdir="/scratch/" chk=000257708-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 000257708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 19 19 19 19 19 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 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| 0.000271 0.000100 0.082293 0.030605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.698214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1428.2151733865 176 416 176 65 65 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 0 252.06152559999992 AuxInfo=1/0/N:14,15,16,10,13,11,12,7,8,5,6,1,2,3,4,9/E:(1,2)(8,9)(10,11)(12,13)(14,15)/rA:24FFFFFFFFOCCCCCCCHHHHHHHH/rB:;;;;;;;;s9;s1s2s10;s3s4s11;s5s6s12;s10;s10;s7s8s13;s14;s14;s14;s15;s15;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291311 0.000000 3.630244 2.744492 0.000000 2.684333 2.716547 2.279818 0.000000 4.250571 4.781458 2.828071 2.656017 0.000000 3.949318 4.432599 2.675528 3.624536 2.274572 0.000000 3.061149 4.784556 4.405994 2.958403 2.793005 3.651030 0.000000 4.344274 5.896542 4.804210 4.398795 2.798500 2.743910 2.294342 0.000000 2.791873 3.687207 3.827812 4.350004 4.469170 2.748731 4.190843 3.865868 0.000000 2.440872 2.435780 3.193389 3.886443 4.720913 3.291656 4.680605 4.890975 1.481121 0.000000 1.435327 1.428122 2.433838 2.411645 3.870295 3.246744 3.717871 4.556775 2.428942 1.563268 0.000000 2.389163 2.392373 1.424671 1.415159 2.406190 2.433674 3.108385 3.859786 3.135487 2.732949 1.573999 0.000000 3.114318 3.870328 2.413474 2.408362 1.410756 1.435013 2.418220 2.404307 3.074721 3.400377 2.714102 1.573185 0.000000 3.812948 2.985248 3.006131 4.514350 5.077177 3.444265 5.774802 5.698468 2.501330 1.540420 2.570755 3.253823 3.955807 0.000000 2.836168 2.885400 4.552645 4.907310 6.119419 4.779393 5.579378 6.013886 2.425877 1.541229 2.518246 4.011670 4.778579 2.553910 0.000000 2.956338 4.549876 3.846837 3.179862 2.427939 2.423267 1.417713 1.421875 3.069443 3.817135 3.241617 2.670847 1.557139 4.793763 4.900228 0.000000 4.117879 2.651896 3.052803 4.577031 5.550594 4.240327 6.322720 6.531221 3.454814 2.189942 2.802913 3.524652 4.555378 1.102487 2.854784 5.510877 0.000000 4.597274 3.943678 4.061271 5.579879 5.966025 4.084395 6.577750 6.263469 2.788591 2.162875 3.514362 4.288277 4.803704 1.103809 2.732084 5.493110 1.786585 0.000000 4.189359 3.451478 2.469080 4.332207 4.405810 2.719199 5.586728 5.269156 2.758795 2.211254 2.882506 2.995602 3.454644 1.103713 3.525169 4.523900 1.782624 1.795786 0.000000 2.483730 3.266712 5.079565 4.968795 6.241377 5.092379 5.194647 5.808269 2.619191 2.185845 2.760323 4.251758 4.888558 3.508256 1.101128 4.678928 3.868428 3.731584 4.366811 0.000000 3.202642 2.558582 4.678557 5.017475 6.594718 5.456118 6.161738 6.843959 3.403081 2.197603 2.776815 4.297794 5.348053 2.846897 1.102581 5.631825 2.706575 3.116402 3.881561 1.794759 0.000000 3.842749 3.888069 5.270490 5.884982 6.823559 5.197805 6.382803 6.502323 2.690205 2.158715 3.474529 4.859516 5.454841 2.752955 1.102330 5.549327 3.172691 2.469304 3.748955 1.787121 1.795933 0.000000 2.502332 4.344277 4.180437 3.644721 3.397207 2.761662 2.076519 2.065693 2.314624 3.236084 2.963672 2.958951 2.229468 4.418471 4.106709 1.100558 5.201820 4.988849 4.368892 3.777451 4.943290 4.687544 0.000000 3.618145 4.247943 3.781353 4.701325 4.336477 2.268250 4.571450 3.795221 0.990485 2.041920 3.019741 3.362906 3.049464 2.450925 3.176932 3.277125 3.524465 2.614067 2.379763 3.543386 4.095476 3.251264 2.741698 0.000000 C7H8F8O 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 0 252.06152559999992 AuxInfo=1/0/N:14,15,16,10,13,11,12,7,8,5,6,1,2,3,4,9/E:(1,2)(8,9)(10,11)(12,13)(14,15)/rA:24FFFFFFFFOCCCCCCCHHHHHHHH/rB:;;;;;;;;s9;s1s2s10;s3s4s11;s5s6s12;s10;s10;s7s8s13;s14;s14;s14;s15;s15;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7408350 0.4310533 0.4063497 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= 6328 NPrTT= 33256 LenC2= 5809 LenP2D= 19659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.27D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1144.04667017910 -1143.97445982946 0.072210349644 -1144.34001995967 -0.365560130214 -1144.35817958447 -0.018159624793 -1144.36216803938 -0.003988454918 -1144.36250428570 -0.000336246312 -1144.36251651535 -0.000012229659 -1144.36255360149 -0.000037086135 -1144.36255366107 -0.000000059579 -1144.36255428725 -0.000000626178 -1144.36255438722 -0.000000099976 -1144.36255439822 -0.000000011001 -1144.36255439884 -0.000000000619 -1144.36255439887 -0.000000000031 -1144.36255439884 0.000000000032 -1144.36255440 15 1.139557078189e+03 -5.565537448736e+03 1.853402642761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093528. 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= 15576 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= 9.62D-15 1.33D-09 XBig12= 7.31D+01 1.67D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.62D-15 1.33D-09 XBig12= 2.15D+01 6.16D-01. 72 vectors produced by pass 2 Test12= 9.62D-15 1.33D-09 XBig12= 1.57D-01 4.97D-02. 72 vectors produced by pass 3 Test12= 9.62D-15 1.33D-09 XBig12= 1.41D-04 1.49D-03. 57 vectors produced by pass 4 Test12= 9.62D-15 1.33D-09 XBig12= 3.12D-08 1.63D-05. 3 vectors produced by pass 5 Test12= 9.62D-15 1.33D-09 XBig12= 3.02D-12 1.14D-07. 3 vectors produced by pass 6 Test12= 9.62D-15 1.33D-09 XBig12= 1.12D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 351 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.318 0.268 77.727 -1.633 -1.580 79.280 131.394 -4.861 132.789 -5.875 -7.448 136.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1208S 2018-02-22T21:27:44.000+01:00 -24.33743 -24.33167 -24.32861 -24.32755 -24.31984 -24.31961 -24.31048 -24.30979 -18.80837 -10.13825 -10.13670 -10.11934 -10.10257 -10.02426 -9.93007 -9.91598 -1.20580 -1.18750 -1.17080 -1.16358 -1.14189 -1.13450 -1.12451 -1.11534 -0.98024 -0.79109 -0.76504 -0.71601 -0.66820 -0.66241 -0.61406 -0.58215 -0.55734 -0.55508 -0.54930 -0.53113 -0.52338 -0.51040 -0.50053 -0.49783 -0.49249 -0.46498 -0.43069 -0.42572 -0.41873 -0.40685 -0.40139 -0.39888 -0.39726 -0.38830 -0.38802 -0.38273 -0.37766 -0.37473 -0.37377 -0.37145 -0.36913 -0.36689 -0.35893 -0.35865 -0.34945 -0.33714 -0.32871 -0.31989 -0.27329 -0.07969 -0.06222 -0.02450 -0.01169 0.01830 0.03635 0.04783 0.05410 0.07275 0.08045 0.08902 0.09546 0.09746 0.10855 0.12295 0.13873 0.14589 0.15856 0.16733 0.17849 0.18476 0.19004 0.19516 0.22664 0.24650 0.26040 0.26719 0.27080 0.27752 0.29561 0.30988 0.31998 0.32610 0.33499 0.34350 0.36343 0.38996 0.40322 0.41183 0.45086 0.46507 0.47894 0.51279 0.55163 0.58181 0.63746 0.67641 0.71538 0.72826 0.74766 0.75982 0.77302 0.78938 0.81041 0.82894 0.84489 0.85465 0.87105 0.88888 0.90763 0.93008 0.94352 0.96312 0.96801 0.97825 0.99895 1.01518 1.02840 1.03061 1.04526 1.06184 1.06732 1.07982 1.09676 1.10570 1.11494 1.13624 1.14883 1.16242 1.16729 1.20454 1.22764 1.23860 1.27006 1.29310 1.30688 1.63569 1.77417 1.83611 1.91455 1.95147 1.99235 2.02038 2.05896 2.08927 22.19376 22.35783 22.41717 22.45340 22.51038 22.59182 22.60557 41.48207 52.87813 52.91113 52.94493 52.97151 52.97447 52.98021 52.98838 53.00678 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 F F F F F F F F O C C C C C C C H H H H H H H H -0.167711 -0.160031 -0.147544 -0.124601 -0.130289 -0.177732 -0.161908 -0.167538 -0.483457 0.143163 0.307501 0.235073 0.265665 -0.736157 -0.674354 0.052388 0.260096 0.238138 0.247216 0.257893 0.233487 0.233783 0.278004 0.378914 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F F F F F F O C C C C C C C -0.167711 -0.160031 -0.147544 -0.124601 -0.130289 -0.177732 -0.161908 -0.167538 -0.104543 0.143163 0.307501 0.235073 0.265665 0.009294 0.050809 0.330392 0.00000 -1.74890015e+00 -9.96260892e-01 7.73266980e-01 9.03178853e+01 2.68160366e-01 7.77269270e+01 -1.63301093e+00 -1.57958569e+00 7.92801552e+01 -11.0625 -6.0555 -0.0014 -0.0006 -0.0005 11.5749 50.8523 65.5389 83.9001 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 50.8063 65.5136 83.8947 104.9376 118.4828 158.7424 170.2336 188.9020 209.9399 226.5950 241.6776 254.3965 260.9215 273.5525 284.1712 291.1934 303.4965 314.5008 330.0514 351.0717 374.7267 387.7988 423.5201 445.0483 487.3397 490.5332 536.8747 562.0517 578.4822 598.0626 747.5395 802.7097 871.7704 924.6604 944.7236 962.3758 978.9012 989.7016 1000.4506 1015.0119 1022.3337 1036.2016 1053.2917 1108.6450 1141.3210 1147.4759 1169.7957 1185.4584 1236.8515 1303.1485 1332.5787 1342.1968 1386.8618 1408.9140 1457.8409 1466.4027 1479.6087 1489.0869 3001.1532 3013.9085 3099.2295 3108.3512 3114.3025 3117.8557 3126.8133 3576.9513 6.1826 7.3081 9.3841 5.8109 10.2582 7.3776 8.0512 1.1729 3.4431 15.6271 4.8699 11.5009 2.1797 4.2896 5.2854 5.6009 6.6450 4.4206 6.4840 4.1361 1.6610 3.7668 6.3202 3.5419 9.2783 6.4033 4.6339 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