Gaussian 09 GINC-KIMIK2032 CBGUSER 000247439 EM64L-G09RevD.01 26-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 243.09910959999985 0 1 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,1,2,3,9,7,8,4,5,6/E:(9,10,11)(16,17)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,12.1,15.1,16.1,17.1/rA:21FFFO1O1O1NNN1C3C3C3C3C3CCC2HHHH/rB:;;;;;;s5s6;;;s8s10;s7s11;s10;s4s7s13;s1s2s3s10;s12;s9s13;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29994.inp" -scrdir="/scratch/" chk=000247439.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 000247439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 9 10 10 10 11 12 13 13 16 16 16 15 15 15 14 8 8 12 14 18 11 17 11 13 15 12 16 14 17 19 20 21 1.341 1.339 1.3388 1.2042 1.2146 1.2216 1.3745 1.4602 1.0334 1.47 1.1556 1.4388 1.371 1.5347 1.4081 1.48 1.4709 1.4286 1.1131 1.0983 1.1132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 5 5 6 11 11 13 8 8 10 7 7 11 10 10 14 4 4 7 1 1 1 2 2 3 12 12 12 19 19 20 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 18 18 6 11 11 13 15 15 10 12 12 11 16 16 14 17 17 7 13 13 2 3 10 3 10 10 19 20 21 20 21 21 124.3625 119.9549 115.6826 124.6458 117.5895 117.7647 120.4936 118.5332 120.9732 120.4196 119.3328 120.2476 118.8801 116.4962 124.6237 121.9263 125.5374 112.5363 115.6803 130.23 114.0898 103.4878 103.5277 116.1512 106.3265 113.1221 113.1226 111.5729 115.54 111.548 107.2024 102.8773 107.2175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 9 9 17 17 13 13 1 1 -1 -2 182.168 estimate D2E/DX2|estimate D2E/DX2 180.0056 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 14 14 18 18 12 12 18 18 5 5 6 6 13 13 15 15 11 11 15 15 11 11 11 13 13 13 8 8 10 10 7 7 7 11 11 11 10 10 17 17 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 14 14 14 14 11 16 11 16 4 13 4 13 10 12 10 12 8 12 8 12 14 17 14 17 1 2 3 1 2 3 7 16 7 16 19 20 21 19 20 21 4 7 4 7 0.028 -179.964 -179.9967 0.0113 179.9332 -0.0844 -0.043 179.9394 -0.4459 179.5071 179.5812 -0.4657 179.8033 -0.1492 -0.213 179.8344 0.0883 -179.9003 -179.895 0.1164 -179.574 -60.0896 60.8872 0.4096 119.894 -119.1292 -179.8626 0.1287 0.0905 -179.9182 122.8706 0.0921 -122.6864 -57.1209 -179.8994 57.3221 -179.9971 0.0237 -0.0072 -179.9864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 6105 NPrTT= 32754 LenC2= 5530 LenP2D= 19080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.31D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00362 0.00779 0.01107 0.01150 0.01500 0.01511 0.01632 0.01779 0.01886 0.02113 0.03021 0.03890 0.07267 0.07389 0.07893 0.08555 0.09598 0.10506 0.11668 0.15326 0.15945 0.16058 0.16132 0.19333 0.23288 0.24066 0.24722 0.24934 0.24952 0.25042 0.25195 0.26364 0.27019 0.27261 0.30149 0.32259 0.32289 0.33779 0.34082 0.34768 0.35213 0.37216 0.40741 0.41593 0.42207 0.42440 0.45286 0.49363 0.51970 0.54490 0.56028 0.63243 0.87190 0.90905 0.98721 1.01363 1.29488 RFO step: Lambda=-5.52685461D-06. 1 2 3 0.00203581 0.00000516 0.00000000 0.00000418 0.00000086 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.66049 2.66909 2.65761 2.37651 2.43388 2.43875 2.59317 2.70270 1.94124 2.79015 2.25762 2.72220 2.64920 2.89274 2.65317 2.84904 2.79870 2.70803 2.08433 2.08464 2.08365 2.21890 2.08060 1.98329 2.17826 2.04488 2.05915 2.09058 2.10298 2.08823 2.12125 2.04204 2.11632 2.04418 2.04373 2.19505 2.10991 2.18598 1.98724 2.09203 2.20672 1.98411 1.83986 1.86298 1.95253 1.88955 1.94799 1.96434 1.94583 1.93397 1.92755 1.89357 1.85518 1.90557 3.22296 3.13737 0.01540 -3.10463 3.12462 0.00459 3.11077 -0.05671 0.00002 3.11571 -0.79383 2.25795 2.39112 -0.84029 2.98750 -0.06047 -0.21103 3.02419 0.01476 -3.11567 -3.07039 0.08237 -2.59521 -0.53837 1.59040 0.48953 2.54637 -1.60805 -3.00608 0.11185 0.04596 -3.11929 2.28817 0.17720 -1.93663 -0.82978 -2.94075 1.22861 -3.13043 0.03907 0.00119 -3.11249 0.00008 -0.00002 -0.00010 0.00011 0.00026 0.00097 0.00002 0.00025 -0.00007 0.00004 0.00045 -0.00001 -0.00034 0.00030 -0.00007 0.00002 0.00024 0.00027 -0.00003 -0.00006 0.00013 -0.00008 0.00000 0.00008 0.00031 -0.00005 -0.00026 0.00006 -0.00001 -0.00004 0.00018 -0.00020 0.00002 0.00005 0.00034 -0.00039 0.00006 -0.00027 0.00021 0.00009 0.00001 -0.00009 -0.00007 -0.00017 -0.00014 -0.00012 0.00018 0.00028 0.00018 0.00004 -0.00001 -0.00006 -0.00014 -0.00002 -0.00016 0.00022 0.00000 -0.00005 0.00002 -0.00003 -0.00023 0.00015 -0.00026 0.00013 0.00004 0.00000 0.00011 0.00007 -0.00003 0.00002 -0.00002 0.00004 0.00013 0.00007 0.00011 0.00006 -0.00002 -0.00008 0.00009 0.00000 -0.00006 0.00011 -0.00006 0.00000 -0.00009 -0.00003 0.00011 0.00004 0.00005 0.00006 -0.00001 0.00000 0.00021 -0.00020 0.00026 -0.00016 0.00011 0.00075 -0.00089 -0.00010 0.00008 0.00029 -0.00003 0.00011 -0.00001 -0.00035 0.00007 0.00016 -0.00001 -0.00001 -0.00008 -0.00005 -0.00001 0.00009 0.00011 -0.00003 -0.00009 0.00008 -0.00004 -0.00004 0.00013 0.00005 -0.00017 0.00006 -0.00079 0.00076 -0.00036 0.00012 0.00010 -0.00012 0.00040 -0.00030 -0.00015 -0.00001 0.00015 -0.00001 0.00000 0.00013 -0.00015 0.00039 0.00009 -0.00026 -0.00085 0.00077 -0.00025 0.00017 -0.00005 -0.00005 0.00014 0.00003 -0.00118 0.00268 -0.00078 0.00015 -0.00071 0.00023 -0.00516 0.00226 -0.00524 0.00219 0.00016 -0.00167 -0.00009 -0.00192 -0.00182 0.00009 -0.00111 0.00080 0.00154 0.00220 0.00089 0.00155 -0.00080 -0.00150 -0.00191 -0.00012 -0.00082 -0.00123 0.00133 0.00031 -0.00052 -0.00154 -0.00469 -0.00459 -0.00471 -0.00367 -0.00356 -0.00368 0.00545 -0.00256 0.00485 -0.00315 -0.00004 -0.00096 0.00126 0.00025 0.00012 0.00019 0.00003 0.00019 -0.00007 0.00069 0.00011 -0.00028 -0.00027 0.00052 0.00021 0.00013 0.00031 0.00021 -0.00026 -0.00002 0.00031 -0.00016 -0.00004 0.00022 0.00037 -0.00036 -0.00004 0.00004 0.00083 -0.00096 0.00049 -0.00030 -0.00013 0.00030 -0.00014 -0.00010 0.00031 -0.00045 0.00018 0.00030 0.00000 -0.00021 0.00022 -0.00111 -0.00052 0.00032 0.00160 -0.00054 0.00106 -0.00012 -0.00008 0.00003 -0.00077 -0.00016 0.00071 -0.00050 0.00091 -0.00216 0.00205 -0.00103 -0.00184 0.00157 -0.00292 0.00049 0.00050 0.00129 0.00124 0.00204 0.00214 0.00132 0.00036 -0.00046 0.00136 -0.00220 0.00306 -0.00049 0.00181 0.00281 0.00400 0.00007 0.00106 0.00226 -0.00324 0.00014 -0.00241 0.00096 0.01067 0.00999 0.01033 0.00730 0.00662 0.00695 0.00103 -0.00265 0.00420 0.00052 0.00007 -0.00021 0.00037 0.00015 0.00020 0.00048 0.00000 0.00030 -0.00008 0.00034 0.00018 -0.00012 -0.00028 0.00052 0.00013 0.00008 0.00030 0.00030 -0.00015 -0.00005 0.00022 -0.00008 -0.00008 0.00019 0.00050 -0.00031 -0.00020 0.00010 0.00005 -0.00020 0.00013 -0.00018 -0.00004 0.00019 0.00026 -0.00040 0.00016 -0.00047 0.00033 0.00029 0.00000 -0.00007 0.00006 -0.00072 -0.00043 0.00005 0.00075 0.00023 0.00081 0.00005 -0.00012 -0.00001 -0.00063 -0.00013 -0.00047 0.00218 0.00013 -0.00201 0.00134 -0.00080 -0.00700 0.00383 -0.00816 0.00268 0.00065 -0.00039 0.00115 0.00011 0.00032 0.00141 -0.00075 0.00034 0.00290 0.00001 0.00396 0.00106 0.00101 0.00131 0.00209 -0.00005 0.00025 0.00103 -0.00191 0.00045 -0.00294 -0.00058 0.00598 0.00541 0.00562 0.00363 0.00305 0.00327 0.00647 -0.00521 0.00905 -0.00263 2.66057 2.66888 2.65798 2.37666 2.43408 2.43923 2.59317 2.70300 1.94116 2.79049 2.25780 2.72208 2.64892 2.89326 2.65330 2.84912 2.79900 2.70833 2.08419 2.08460 2.08388 2.21882 2.08052 1.98348 2.17876 2.04456 2.05894 2.09068 2.10302 2.08803 2.12138 2.04186 2.11628 2.04436 2.04399 2.19465 2.11007 2.18552 1.98757 2.09232 2.20672 1.98403 1.83992 1.86226 1.95209 1.88960 1.94874 1.96457 1.94665 1.93402 1.92743 1.89356 1.85454 1.90544 3.22249 3.13955 0.01552 -3.10665 3.12597 0.00379 3.10377 -0.05288 -0.00814 3.11839 -0.79317 2.25756 2.39227 -0.84017 2.98782 -0.05906 -0.21178 3.02453 0.01766 -3.11566 -3.06643 0.08343 -2.59420 -0.53707 1.59249 0.48948 2.54661 -1.60701 -3.00799 0.11230 0.04303 -3.11987 2.29415 0.18261 -1.93101 -0.82615 -2.93769 1.23188 -3.12396 0.03386 0.01025 -3.11512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000973 0.000180 0.008919 0.002036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.456957e-06 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 1 2 3 4 5 6 7 7 7 8 9 10 10 10 11 12 13 13 16 16 16 15 15 15 14 8 8 12 14 18 11 17 11 13 15 12 16 14 17 19 20 21 1.4079 1.4124 1.4063 1.2576 1.288 1.2905 1.3722 1.4302 1.0273 1.4765 1.1947 1.4405 1.4019 1.5308 1.404 1.5076 1.481 1.433 1.103 1.1031 1.1026 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 12 12 14 5 5 6 11 11 13 8 8 10 7 7 11 10 10 14 4 4 7 1 1 1 2 2 3 12 12 12 19 19 20 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 18 18 6 11 11 13 15 15 10 12 12 11 16 16 14 17 17 7 13 13 2 3 10 3 10 10 19 20 21 20 21 21 127.1337 119.2094 113.6341 124.8053 117.1627 117.9804 119.7814 120.4917 119.647 121.5385 117.0001 121.256 117.1227 117.0973 125.767 120.889 125.2476 113.8606 119.8645 126.4356 113.6809 105.4161 106.7411 111.8716 108.2633 111.6113 112.5486 111.4881 110.8084 110.4404 108.4934 106.2937 109.1809 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A34 9 17 13 1 -1 184.6621 -DE/DX|=|-0.0002 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 14 14 18 18 12 12 18 18 5 5 6 6 13 13 15 15 11 11 15 15 11 11 11 13 13 13 8 8 10 10 7 7 7 11 11 11 10 10 17 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 14 14 14 11 16 11 16 4 13 4 13 10 12 10 12 8 12 8 12 14 17 14 17 1 2 3 1 2 3 7 16 7 16 19 20 21 19 20 21 4 7 4 0.8823 -177.8825 179.0278 0.2631 178.234 -3.2495 0.0009 178.5173 -45.483 129.3708 137.0014 -48.1448 171.1709 -3.4647 -12.091 173.2734 0.8455 -178.5149 -175.9204 4.7192 -148.6945 -30.8464 91.1232 28.048 145.8961 -92.1343 -172.236 6.4088 2.6334 -178.7219 131.1023 10.1527 -110.9607 -47.5427 -168.4923 70.3943 -179.3605 2.2386 0.0683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.09910959999985 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,1,2,3,9,7,8,4,5,6/E:(9,10,11)(16,17)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,12.1,15.1,16.1,17.1/rA:21FFFO1O1O1NNN1C3C3C3C3C3CCC2HHHH/rB:;;;;;;s5s6;;;s8s10;s7s11;s10;s4s7s13;s1s2s3s10;s12;s9s13;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.104414 0.000000 2.104887 2.143154 0.000000 5.148684 5.802101 5.797702 0.000000 3.749796 2.269653 2.269765 6.230588 0.000000 5.476817 4.091056 4.105810 6.176223 2.157442 0.000000 5.095777 4.993902 4.996354 2.259718 4.694876 4.105564 0.000000 4.256034 2.958696 2.967962 5.543489 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0.01237 0.01723 -0.04907 -0.09072 0.09321 -0.00587 0.03525 -0.00214 0.02195 0.02901 0.02372 0.04190 -0.03149 -0.04503 -0.06669 -0.03254 0.00867 -0.05784 0.02789 -0.01135 0.02179 -0.02037 -0.05231 -0.03521 -0.02426 0.00364 0.09957 0.00993 -0.01318 0.09756 -0.04410 0.01732 -0.03117 0.03475 0.02727 0.01921 0.03877 -0.02265 -0.02639 0.03683 -0.00698 0.01627 0.03170 -0.00403 0.01435 0.01474 -0.00120 0.01976 0.00852 0.00190 0.02267 0.03460 -0.00648 -0.05323 -0.02304 -0.00925 -0.08354 0.06905 -0.02285 0.07878 -0.02018 -0.02350 0.02613 -0.01030 -0.12713 -0.02392 -0.03675 -0.08119 -0.09981 0.01400 -0.08922 -0.06868 0.03169 -0.15749 0.10153 -0.07147 0.07085 -0.07470 -0.05093 0.20251 0.05127 0.08757 -0.03249 0.01557 0.21242 0.21461 -0.09503 -0.02294 -0.06033 0.26154 -0.07417 0.15600 -1.00958 0.14242 0.04765 0.42229 -0.16179 -0.15974 0.15416 0.16226 -0.11714 0.00059 0.64342 -0.30134 -0.35312 0.12416 -0.15746 -0.02981 -0.09334 -0.04363 -0.05807 0.04836 0.02048 -0.00418 -0.00200 0.00310 0.00238 0.00031 0.00212 0.00289 -0.00246 -0.00046 0.00014 0.00246 -0.00110 -0.00525 -0.00097 -0.00205 -0.00288 -0.00018 -0.00010 -0.00003 -0.00016 -0.00029 -0.00002 0.00014 0.00013 0.00018 0.00077 0.00124 -0.00063 0.00090 0.00083 0.00068 0.00081 0.00357 -0.00084 0.00052 -0.00156 -0.00232 -0.01017 -0.00627 -0.01609 -0.00853 -0.00725 0.00363 0.00180 -0.00194 0.01400 -0.02806 -0.00943 -0.00327 -0.00210 -0.00652 -0.00247 -0.01774 -0.00863 0.00215 -0.02589 0.00557 -0.02616 0.03659 -0.08769 0.02065 0.02065 -0.02444 -0.07413 -0.01033 0.01030 0.01620 -0.04345 -0.06208 0.07652 -0.00698 0.04068 -0.01235 -0.01447 0.01654 0.02901 0.03694 -0.02001 -0.05960 -0.05738 -0.15968 0.06085 -0.19632 0.25325 -0.24814 0.11733 -0.34344 -0.89633 -0.49577 -0.57058 -0.13423 1.12191 -0.42243 0.23867 1.19423 -0.66646 -0.03357 0.09210 0.14364 0.41401 -0.20754 0.17357 -0.54393 -0.57834 0.21375 -0.23250 0.14589 0.54188 0.05963 -0.21189 -0.47500 0.00541 0.03171 -0.44595 -0.30243 -0.05986 0.18075 -0.42215 -0.14994 -0.39378 0.19919 -0.59823 0.12387 -0.00726 0.44988 -0.14880 0.19859 0.17937 -0.32394 -0.16426 0.20258 0.13666 0.06753 -0.48097 0.13099 -0.07813 -0.68365 -0.14257 -0.13630 -0.28924 0.17308 -0.23195 0.03431 -0.03212 -0.52932 0.00265 -0.53755 -0.22528 -0.56894 -1.07464 -0.53580 0.11170 -0.29399 0.26634 -0.33722 -0.36235 -0.18830 2.03360 -0.20769 -0.17471 -1.25331 0.34996 0.30209 -0.35876 -0.47525 0.08514 0.06468 -0.27786 0.36990 0.49719 -0.02231 -0.29889 0.08386 0.07729 0.11328 0.15850 -0.17481 -0.09666 0.01528 0.00688 -0.02736 -0.09722 -0.11334 -0.01954 0.00257 -0.00543 -0.00595 -0.01439 0.03067 0.00182 0.00981 0.00609 0.01230 0.01436 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13096 0.86123 1.03045 0.89791 1.16891 1.35857 1.41709 0.29861 0.45617 0.49248 1.13096 0.86124 1.02984 0.90022 1.37749 1.34116 1.22659 0.44576 0.44103 0.35307 1.13096 0.86124 1.02990 0.90019 1.37906 1.34218 1.22395 0.44664 0.44160 0.35122 1.13245 0.85919 0.97557 0.83759 1.20587 1.18693 1.01686 0.30266 0.29013 0.34339 1.13261 0.85884 0.98425 0.92660 1.37787 0.93322 1.04279 0.40249 0.14628 0.34217 1.13257 0.85895 0.97876 0.91398 1.00389 1.29520 1.06235 0.21361 0.35673 0.36932 1.15927 0.83095 0.83693 0.76830 0.98591 0.99743 1.10363 0.09078 0.22589 0.44558 1.15945 0.83054 0.89628 0.55740 1.00073 0.99157 1.00532 0.14145 0.07154 0.29393 1.16041 0.82956 0.95329 0.76284 1.07434 0.84138 0.80657 0.14363 0.18621 0.19416 1.17431 0.81377 0.75810 0.42333 0.93392 0.89458 0.78450 -0.10053 -0.04798 0.20274 1.17416 0.81390 0.74228 0.44315 0.83312 0.87668 0.92463 -0.04243 -0.05255 0.23198 1.17446 0.81390 0.77733 0.28069 0.89495 0.91915 0.72442 -0.08674 -0.01790 0.14994 1.17419 0.81389 0.74424 0.48602 0.90471 0.90712 0.85263 -0.08602 -0.07805 0.22687 1.17445 0.81384 0.79104 0.21127 0.82448 0.92324 0.77697 0.10792 0.14627 0.15362 1.17458 0.81373 0.81140 0.28410 0.73295 0.91461 0.73911 0.08081 0.11647 0.07616 1.17413 0.81428 0.72410 0.72633 0.88571 0.92213 0.94894 0.13262 0.20484 0.24645 1.17444 0.81358 0.77493 0.28451 0.94296 0.83055 0.81841 0.15167 0.21119 0.19449 0.47809 0.16491 0.49346 0.21935 0.51113 0.26472 0.49342 0.21906 4.6852 6.1855 -0.0445 7.7597 -120.0668 -93.0938 -92.3756 15.1465 0.0304 -0.0497 -18.2214 8.7516 9.4698 15.1465 0.0304 -0.0497 43.9063 26.9430 0.8913 32.7579 8.4961 0.1458 -2.6425 -5.0673 -0.0605 -0.1183 -2688.5141 -1707.1204 -154.8427 59.4278 4.7296 123.8198 1.7569 2.9839 2.8367 -715.6682 -375.8764 -332.5720 0.9524 0.4193 -6.6774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.09910959999985 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,1,2,3,9,7,8,4,5,6/E:(9,10,11)(16,17)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,12.1,15.1,16.1,17.1/rA:21FFFO1O1O1NNN1C3C3C3C3C3CCC2HHHH/rB:;;;;;;s5s6;;;s8s10;s7s11;s10;s4s7s13;s1s2s3s10;s12;s9s13;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.243711 0.000000 2.258441 2.284235 0.000000 5.105513 6.019449 5.657418 0.000000 4.365997 2.737269 2.914432 6.246479 0.000000 5.255307 3.426550 4.674107 6.338062 2.285120 0.000000 4.984311 4.958073 5.072139 2.327721 4.580451 4.235116 0.000000 4.321720 2.704664 3.486463 5.596591 1.287956 1.290532 3.700801 0.000000 3.127108 5.108097 4.216406 3.506246 6.353473 7.223100 4.819496 6.184362 0.000000 2.435377 2.435330 2.443792 3.686968 2.964553 3.590653 2.777626 2.545621 3.649559 0.000000 3.712423 2.864504 3.337159 4.131824 2.361168 2.373487 2.368746 1.476485 4.989603 1.440527 0.000000 4.842904 4.214715 4.621217 3.618489 3.463634 2.890702 1.372245 2.456309 5.481148 2.478935 1.403998 0.000000 2.817274 3.659258 3.305495 2.446891 4.271609 4.783194 2.437285 3.814859 2.625549 1.401899 2.458974 2.866300 0.000000 4.260059 4.870068 4.648434 1.257593 5.018944 5.119196 1.430208 4.345849 3.460577 2.508080 2.877846 2.509602 1.481007 0.000000 1.407872 1.412422 1.406346 4.980453 2.968502 4.048091 4.305066 3.002473 3.829107 1.530772 2.579959 3.873295 2.536065 3.909131 0.000000 6.227077 5.246925 5.845343 4.772743 4.013656 2.827338 2.457801 2.960354 6.976558 3.901529 2.592030 1.507645 4.370447 3.834089 5.168781 0.000000 2.637150 4.271068 3.559650 2.823449 5.323553 6.076273 3.715983 5.056237 1.194682 2.517475 3.811534 4.295538 1.433029 2.442124 2.992171 5.795961 0.000000 5.969957 5.955298 6.078521 2.472774 5.442229 4.897707 1.027262 4.525230 5.522686 3.804287 3.305203 2.077055 3.348958 2.068514 5.331391 2.598767 4.502288 0.000000 6.577382 5.373399 5.822641 5.538418 3.599146 2.626987 3.260242 2.776291 7.515131 4.254404 2.870205 2.169753 4.914072 4.549476 5.367193 1.102981 6.333098 3.470044 0.000000 6.996492 6.234933 6.678010 4.657323 5.011075 3.922910 2.539542 4.020741 7.328881 4.634003 3.473129 2.161382 4.821285 3.961055 6.019718 1.103145 6.192007 2.231999 1.790360 0.000000 6.435490 5.264363 6.271265 5.398710 4.329942 2.582371 3.130828 3.137895 7.476432 4.309487 2.989584 2.156356 4.886750 4.451002 5.438295 1.102622 6.296816 3.271064 1.764869 1.797769 0.000000 0.5815270 0.4913395 0.2901646 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= 176 176 176 176 176 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 6105 NPrTT= 32754 LenC2= 5492 LenP2D= 18903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.43D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -994.981167115333 -994.982842882557 -0.001675767224 -994.893316027247 0.089526855309 -992.745674909607 2.147641117640 -992.745782746456 -0.000107836849 -992.276239992900 0.469542753555 -992.064798547300 0.211441445600 -979.749340066547 12.315458480753 -994.732756397840 -14.983416331292 -994.291442678388 0.441313719452 -995.314311337183 -1.022868658795 -995.098898552881 0.215412784302 -995.336538985762 -0.237640432880 -995.432219500510 -0.095680514748 -995.436698094950 -0.004478594440 -995.439114273245 -0.002416178295 -995.439479381663 -0.000365108418 -995.439495118126 -0.000015736463 -995.439496085884 -0.000000967757 -995.439496316997 -0.000000231113 -995.439496390625 -0.000000073628 -995.439496413764 -0.000000023139 -995.439496418708 -0.000000004944 -995.439496419332 -0.000000000624 -995.439496419354 -0.000000000021 -995.439496419362 -0.000000000008 -995.439496419 26 9.928542581815e+02 -4.902155678375e+03 1.632962343382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 939524096 MDV= 812501971 LenX= 812501971 LenY= 812469846 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84329131e+00 2.43355960e+00 -1.75039778e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 9 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 -0.068240415 -0.003560081 -0.000261223 0.015716291 -0.019429577 -0.068958334 0.014965939 -0.019236347 0.069168514 -0.067059760 0.044318724 0.000117251 0.011891162 -0.082856547 0.001273144 0.090001225 0.040828791 -0.001078791 0.004281942 -0.022182033 0.000044092 -0.052353844 0.038719500 -0.000123190 -0.084431549 -0.022381236 0.000442278 0.015819202 -0.013201915 0.000010605 -0.012758725 0.010455647 -0.000104486 -0.005006790 0.007054004 0.000004104 -0.018692205 0.010322893 0.000017659 0.066530957 -0.020790674 -0.000172817 0.003356047 0.025902435 0.000079371 0.028810209 0.005713432 -0.000147345 0.077381820 0.019048744 -0.000434940 -0.002226483 -0.006197506 0.000045602 -0.004476148 0.001752898 -0.004193545 -0.009051941 0.003933862 0.000026400 -0.004456936 0.001784984 0.004245648 0.090001225 0.032182562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -995.495512643515 -995.495713206511 -0.000200562997 -995.495689484156 0.000023722355 -995.495715157045 -0.000025672889 -995.495715649424 -0.000000492379 -995.495852392365 -0.000136742941 -995.495850861413 0.000001530952 -995.495852738624 -0.000001877211 -995.495852515829 0.000000222795 -995.495852758547 -0.000000242718 -995.495852786429 -0.000000027881 -995.495852786697 -0.000000000269 -995.495852786914 -0.000000000217 -995.495852786918 -0.000000000004 -995.495852787 14 9.912701281017e+02 -4.843012527332e+03 1.604304016045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 939524096 MDV= 812501971 LenX= 812501971 LenY= 812469846 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.334750 -24.334269 -24.331600 -18.837873 -18.837528 -18.794742 -14.250938 -14.127568 -14.048577 -10.194264 -10.072108 -10.055831 -10.030409 -10.029579 -10.018077 -9.980963 -9.965170 -1.223566 -1.150468 -1.144106 -1.143294 -1.019425 -0.993398 -0.954471 -0.870325 -0.850384 -0.806122 -0.745100 -0.724811 -0.684229 -0.646038 -0.635434 -0.573093 -0.564972 -0.555008 -0.548980 -0.530372 -0.510099 -0.502216 -0.498363 -0.472897 -0.470623 -0.439948 -0.430814 -0.422638 -0.419465 -0.415652 -0.407762 -0.397315 -0.389718 -0.382084 -0.371769 -0.369163 -0.360700 -0.329277 -0.323329 -0.321601 -0.302465 -0.291305 -0.279466 -0.268220 -0.255827 -0.169575 -0.161274 -0.100561 -0.047513 -0.042092 -0.010902 -0.005700 0.014785 0.023273 0.035502 0.050179 0.071410 0.085207 0.086690 0.087273 0.109359 0.120690 0.144930 0.148263 0.170171 0.175746 0.179382 0.190670 0.207420 0.212211 0.216696 0.223771 0.241422 0.251368 0.261546 0.262820 0.279025 0.296995 0.307870 0.311038 0.325062 0.329318 0.353999 0.358818 0.372291 0.378745 0.390052 0.393877 0.424150 0.440837 0.459139 0.463230 0.472223 0.480841 0.501151 0.508253 0.546096 0.569274 0.581687 0.595889 0.604698 0.619333 0.640871 0.656060 0.688664 0.711623 0.721085 0.732416 0.743830 0.761191 0.770647 0.789940 0.799545 0.805493 0.817284 0.840976 0.862836 0.875430 0.890907 0.933673 0.953397 0.977142 0.987256 1.008126 1.016670 1.029959 1.042990 1.070493 1.079310 1.101374 1.107543 1.138922 1.144149 1.161547 1.252836 1.312226 1.319470 1.372714 1.571484 1.658503 1.679516 1.830402 1.868350 2.167221 22.181945 22.365979 22.475779 22.503560 22.551987 22.585212 22.627388 22.693513 31.294095 31.394046 31.467731 41.429780 41.502678 41.514340 52.899446 52.918900 53.034371 37.166263 37.166121 37.166345 29.116289 29.116524 29.116938 22.047055 22.043505 22.047753 15.964952 15.955719 15.955956 15.953446 15.952343 15.953661 15.947274 15.954896 3.279517 2.746589 3.690914 3.788972 2.342845 2.818447 2.172248 2.095952 1.929003 1.844386 1.719694 2.073884 1.866500 1.739527 2.477471 1.729244 2.278901 1.987193 2.711019 2.535329 1.939795 1.916027 1.783002 2.262257 1.475592 1.783691 1.212454 1.323525 3.011411 3.046146 2.389077 2.731386 3.230923 2.853740 3.472210 1.799711 1.769838 2.031244 1.676313 1.702682 2.517932 2.424699 2.322729 2.428050 2.077954 2.607592 1.901685 2.112245 2.003658 2.135753 2.502035 2.832419 3.152523 2.681452 3.197511 1.678517 2.233292 2.640934 1.524597 2.620874 1.840803 1.357379 2.413276 2.204337 1.947252 2.738192 1.954404 1.397455 2.173468 1.372260 1.331996 1.856238 1.278081 1.797366 1.793961 2.351628 1.402783 2.083532 1.738943 1.972732 2.667310 2.186602 1.540407 1.989040 2.028446 1.722025 2.960960 1.695689 1.600908 2.338470 1.765277 1.764066 2.696952 3.359344 2.287753 2.687485 2.326294 2.354012 2.174864 2.141059 2.479402 2.255410 2.241677 2.258912 2.461137 2.577862 2.639228 2.727246 2.756553 2.764356 2.645193 2.556567 3.370271 2.906428 2.926364 2.949474 3.013707 2.918552 3.012671 3.237723 2.993807 3.108310 3.134253 2.883697 3.068106 3.101362 2.709084 3.125796 3.082969 3.226836 3.172007 3.392143 3.345244 3.488978 2.772003 3.924057 3.576722 4.027832 5.015867 5.302152 5.280526 6.326449 6.383119 6.472562 57.409667 57.390088 57.413684 57.399497 57.402740 57.398901 57.399075 57.392913 80.067228 80.073741 80.057971 105.849967 105.840410 105.842267 135.438132 135.435671 135.432459 9.912701281017D+02 PT4546.700S 2018-01-26T04:11:15.000+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 F F F O O O N N N C C C C C C C C H H H H -0.112383 -0.107369 -0.106948 -0.150640 -0.147122 -0.185377 -0.444661 0.051787 0.047605 0.163251 0.055080 0.369800 0.054401 0.076890 0.256075 -0.779520 -0.196731 0.356998 0.287192 0.224157 0.287514 0.00000 -18.79474 -14.25094 -14.12757 -14.04858 -10.19426 -10.07211 -10.05583 -10.03041 -10.02958 -10.01808 -9.98096 -9.96517 -1.22357 -1.15047 -1.14411 -1.14329 -1.01942 -0.99340 -0.95447 -0.87032 -0.85038 -0.80612 -0.74510 -0.72481 -0.68423 -0.64604 -0.63543 -0.57309 -0.56497 -0.55501 -0.54898 -0.53037 -0.51010 -0.50222 -0.49836 -0.47290 -0.47062 -0.43995 -0.43081 -0.42264 -0.41946 -0.41565 -0.40776 -0.39731 -0.38972 -0.38208 -0.37177 -0.36916 -0.36070 -0.32928 -0.32333 -0.32160 -0.30246 -0.29131 -0.27947 -0.26822 -0.25583 -0.16957 -0.16127 -0.10056 -0.04751 -0.04209 -0.01090 -0.00570 0.01478 0.02327 0.03550 0.05018 0.07141 0.08521 0.08669 0.08727 0.10936 0.12069 0.14493 0.14826 0.17017 0.17575 0.17938 0.19067 0.20742 0.21221 0.21670 0.22377 0.24142 0.25137 0.26155 0.26282 0.27902 0.29700 0.30787 0.31104 0.32506 0.32932 0.35400 0.35882 0.37229 0.37875 0.39005 0.39388 0.42415 0.44084 0.45914 0.46323 0.47222 0.48084 0.50115 0.50825 0.54610 0.56927 0.58169 0.59589 0.60470 0.61933 0.64087 0.65606 0.68866 0.71162 0.72108 0.73242 0.74383 0.76119 0.77065 0.78994 0.79954 0.80549 0.81728 0.84098 0.86284 0.87543 0.89091 0.93367 0.95340 0.97714 0.98726 1.00813 1.01667 1.02996 1.04299 1.07049 1.07931 1.10137 1.10754 1.13892 1.14415 1.16155 1.25284 1.31223 1.31947 1.37271 1.57148 1.65850 1.67952 1.83040 1.86835 2.16722 22.18195 22.36598 22.47578 22.50356 22.55199 22.58521 22.62739 22.69351 31.29410 31.39405 31.46773 41.42978 41.50268 41.51434 52.89945 52.91890 53.03437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13104 0.86119 1.03307 0.91520 1.17415 1.39417 1.33860 0.35245 0.47891 0.45548 1.13104 0.86121 1.03208 0.91525 1.24631 1.35700 1.30434 0.39951 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0.80682 0.36921 0.70147 0.88441 0.70844 0.07782 0.10601 0.07028 1.17415 0.81432 0.72465 0.72489 0.87613 0.91515 0.95994 0.13510 0.18352 0.23694 1.17451 0.81366 0.77883 0.31342 0.93164 0.81403 0.80470 0.12980 0.22036 0.19671 0.48175 0.15920 0.50063 0.22472 0.50884 0.26989 0.49856 0.20397 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F O O O N N N C C C C C C C C H H H H -0.134277 -0.143157 -0.125786 -0.189804 -0.157439 -0.176901 -0.412698 0.005496 0.027875 0.183122 0.148651 0.309710 0.095797 0.052439 0.286978 -0.744787 -0.177657 0.359046 0.274650 0.221273 0.297468 0.00000 1.97950547e+00 2.34952139e+00 -1.74434435e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0314 5.9719 -0.4434 7.8214 -119.6298 -91.7927 -95.7722 17.3017 1.7021 0.6369 -17.2316 10.6056 6.6260 17.3017 1.7021 0.6369 50.5976 20.5063 -4.6807 37.9491 10.7803 -0.0627 -7.8841 -1.6227 -6.0538 4.7131 -2725.8712 -1669.5802 -220.4637 87.5917 65.5028 129.3154 -8.8690 20.4382 -5.3799 -721.4216 -420.4786 -340.7403 -1.4886 4.2214 1.7121 0 -995.4958528 9.329E-9 2.887E-4 -12.8112715,7.884982,4.9262895,12.8633577,1.265468,0.4735063 C01 [X(C8H4F3N3O3)] 1.9795055 2.3495214 -0.1744344 @ -0.000092919 -0.000015347 0.000001368 -0.000084405 -0.000080905 -0.000003324 -0.000118313 -0.000087207 -0.000162377 -0.000069906 0.000040817 0.000488317 -0.000144690 -0.000157441 0.000206735 0.000656136 0.000422305 -0.000627677 0.000163717 0.000085740 0.000170024 -0.000446581 -0.000229353 0.000481459 -0.000406592 -0.000200855 0.000096071 -0.000454989 0.000542160 -0.000017285 0.000052776 -0.000078024 -0.000132976 -0.000166042 0.000221449 0.000212766 0.000537284 -0.000211600 0.000460800 -0.000179464 0.000149708 -0.001185115 0.000382452 -0.000131949 0.000199976 -0.000108118 -0.000171870 0.000241720 0.000181865 0.000034587 -0.000135138 0.000032733 -0.000070894 -0.000072259 0.000118929 0.000019289 -0.000139111 0.000053029 -0.000060789 0.000014699 0.000093098 -0.000019822 -0.000098673 243.09910959999985 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,1,2,3,9,7,8,4,5,6/E:(9,10,11)(16,17)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,12.1,15.1,16.1,17.1/rA:21FFFO1O1O1NNN1C3C3C3C3C3CCC2HHHH/rB:;;;;;;s5s6;;;s8s10;s7s11;s10;s4s7s13;s1s2s3s10;s12;s9s13;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000247439 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H4F3N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.09910959999985 0 1 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,1,2,3,9,7,8,4,5,6/E:(9,10,11)(16,17)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,12.1,15.1,16.1,17.1/rA:21FFFO1O1O1NNN1C3C3C3C3C3CCC2HHHH/rB:;;;;;;s5s6;;;s8s10;s7s11;s10;s4s7s13;s1s2s3s10;s12;s9s13;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31169.inp" -scrdir="/scratch/" chk=000247439-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 000247439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.001195 0.000287 0.056667 0.014536 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.505497e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1251.9424434213 178 424 178 62 62 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 21 21 21 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 0 243.09910959999985 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,1,2,3,9,7,8,4,5,6/E:(9,10,11)(16,17)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,12.1,15.1,16.1,17.1/rA:21FFFO1O1O1NNN1C3C3C3C3C3CCC2HHHH/rB:;;;;;;s5s6;;;s8s10;s7s11;s10;s4s7s13;s1s2s3s10;s12;s9s13;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.243711 0.000000 2.258441 2.284235 0.000000 5.105513 6.019450 5.657418 0.000000 4.365997 2.737270 2.914433 6.246480 0.000000 5.255307 3.426551 4.674109 6.338062 2.285121 0.000000 4.984311 4.958074 5.072140 2.327721 4.580452 4.235116 0.000000 4.321719 2.704664 3.486464 5.596591 1.287956 1.290532 3.700801 0.000000 3.127108 5.108098 4.216405 3.506246 6.353473 7.223101 4.819496 6.184362 0.000000 2.435376 2.435331 2.443793 3.686969 2.964553 3.590654 2.777627 2.545621 3.649558 0.000000 3.712423 2.864504 3.337159 4.131825 2.361168 2.373487 2.368746 1.476484 4.989603 1.440528 0.000000 4.842904 4.214715 4.621217 3.618490 3.463635 2.890702 1.372245 2.456309 5.481148 2.478936 1.403998 0.000000 2.817273 3.659258 3.305496 2.446892 4.271609 4.783194 2.437285 3.814859 2.625549 1.401898 2.458974 2.866300 0.000000 4.260058 4.870068 4.648434 1.257593 5.018944 5.119196 1.430209 4.345849 3.460577 2.508080 2.877847 2.509602 1.481007 0.000000 1.407872 1.412422 1.406346 4.980454 2.968502 4.048092 4.305067 3.002473 3.829107 1.530772 2.579960 3.873296 2.536065 3.909131 0.000000 6.227077 5.246925 5.845343 4.772744 4.013656 2.827338 2.457801 2.960354 6.976558 3.901530 2.592030 1.507645 4.370447 3.834090 5.168782 0.000000 2.637150 4.271069 3.559650 2.823450 5.323553 6.076273 3.715984 5.056237 1.194682 2.517475 3.811534 4.295538 1.433029 2.442125 2.992171 5.795961 0.000000 5.969956 5.955299 6.078522 2.472774 5.442229 4.897707 1.027262 4.525230 5.522687 3.804287 3.305204 2.077055 3.348958 2.068514 5.331391 2.598766 4.502289 0.000000 6.577382 5.373399 5.822642 5.538418 3.599146 2.626987 3.260242 2.776292 7.515131 4.254404 2.870205 2.169753 4.914072 4.549477 5.367194 1.102980 6.333099 3.470044 0.000000 6.996492 6.234933 6.678010 4.657323 5.011074 3.922909 2.539542 4.020741 7.328881 4.634003 3.473129 2.161381 4.821284 3.961055 6.019719 1.103145 6.192007 2.231999 1.790360 0.000000 6.435489 5.264363 6.271265 5.398710 4.329942 2.582371 3.130827 3.137894 7.476432 4.309487 2.989583 2.156356 4.886749 4.451001 5.438295 1.102622 6.296816 3.271063 1.764869 1.797770 0.000000 C8H4F3N3O3 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 0 243.09910959999985 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,1,2,3,9,7,8,4,5,6/E:(9,10,11)(16,17)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,12.1,15.1,16.1,17.1/rA:21FFFO1O1O1NNN1C3C3C3C3C3CCC2HHHH/rB:;;;;;;s5s6;;;s8s10;s7s11;s10;s4s7s13;s1s2s3s10;s12;s9s13;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5815269 0.4913394 0.2901646 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= 6105 NPrTT= 32754 LenC2= 5492 LenP2D= 18903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.43D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -994.994733641733 -994.997256307768 -0.002522666035 -994.650355988943 0.346900318825 -992.358336806510 2.292019182433 -992.358465890837 -0.000129084327 -990.737384156587 1.621081734250 -993.048723350020 -2.311339193433 -962.971059059193 30.077664290827 -989.473443881128 -26.502384821935 -995.100295805355 -5.626851924226 -994.598915382438 0.501380422917 -995.134931896467 -0.536016514029 -995.192756127972 -0.057824231505 -995.460849837245 -0.268093709273 -995.481283352331 -0.020433515087 -995.494671459293 -0.013388106961 -995.495681994844 -0.001010535551 -995.495807032914 -0.000125038070 -995.495837944499 -0.000030911585 -995.495845935536 -0.000007991037 -995.495853582243 -0.000007646707 -995.495854199938 -0.000000617695 -995.495854304746 -0.000000104808 -995.495854310164 -0.000000005418 -995.495854311623 -0.000000001459 -995.495854311712 -0.000000000089 -995.495854311705 0.000000000007 -995.495854312 27 9.912701373964e+02 -4.843012307740e+03 1.604303872611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129889994. IVT= 116068 IEndB= 116068 NGot= 939524096 MDV= 812501683 LenX= 812501683 LenY= 812469558 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= 15931 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129780486. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.09D-14 1.52D-09 XBig12= 7.92D+02 1.75D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.09D-14 1.52D-09 XBig12= 4.20D+02 3.89D+00. 63 vectors produced by pass 2 Test12= 1.09D-14 1.52D-09 XBig12= 2.54D+00 2.39D-01. 63 vectors produced by pass 3 Test12= 1.09D-14 1.52D-09 XBig12= 3.31D-03 1.15D-02. 60 vectors produced by pass 4 Test12= 1.09D-14 1.52D-09 XBig12= 2.20D-06 2.00D-04. 22 vectors produced by pass 5 Test12= 1.09D-14 1.52D-09 XBig12= 5.80D-10 3.52D-06. 3 vectors produced by pass 6 Test12= 1.09D-14 1.52D-09 XBig12= 1.05D-13 6.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 337 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.975 -7.303 132.764 -5.800 -7.057 65.967 467.178 -41.171 295.186 -38.037 -41.917 148.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1187.300S 2018-01-26T04:16:27.000+01:00 -24.33475 -24.33427 -24.33161 -18.83787 -18.83753 -18.79475 -14.25094 -14.12757 -14.04858 -10.19426 -10.07211 -10.05583 -10.03041 -10.02958 -10.01808 -9.98096 -9.96517 -1.22357 -1.15047 -1.14411 -1.14330 -1.01942 -0.99340 -0.95447 -0.87032 -0.85039 -0.80612 -0.74510 -0.72481 -0.68423 -0.64604 -0.63544 -0.57309 -0.56497 -0.55501 -0.54898 -0.53037 -0.51010 -0.50222 -0.49836 -0.47290 -0.47062 -0.43995 -0.43081 -0.42264 -0.41947 -0.41565 -0.40776 -0.39732 -0.38972 -0.38209 -0.37177 -0.36916 -0.36070 -0.32928 -0.32333 -0.32160 -0.30246 -0.29130 -0.27947 -0.26822 -0.25583 -0.16957 -0.16127 -0.10056 -0.04751 -0.04209 -0.01090 -0.00570 0.01478 0.02327 0.03550 0.05018 0.07141 0.08521 0.08669 0.08727 0.10936 0.12068 0.14492 0.14826 0.17016 0.17575 0.17936 0.19064 0.20742 0.21218 0.21670 0.22378 0.24142 0.25138 0.26154 0.26281 0.27901 0.29700 0.30787 0.31104 0.32507 0.32932 0.35401 0.35882 0.37229 0.37874 0.39005 0.39389 0.42416 0.44084 0.45914 0.46324 0.47222 0.48084 0.50116 0.50825 0.54610 0.56928 0.58168 0.59589 0.60470 0.61933 0.64088 0.65606 0.68867 0.71162 0.72109 0.73242 0.74383 0.76120 0.77064 0.78995 0.79955 0.80549 0.81729 0.84097 0.86283 0.87543 0.89091 0.93367 0.95339 0.97714 0.98725 1.00813 1.01667 1.02992 1.04299 1.07047 1.07931 1.10138 1.10755 1.13891 1.14413 1.16154 1.25282 1.31221 1.31948 1.37273 1.57149 1.65851 1.67952 1.83041 1.86835 2.16723 22.18195 22.36598 22.47578 22.50356 22.55199 22.58521 22.62739 22.69351 31.29410 31.39405 31.46773 41.42978 41.50268 41.51434 52.89944 52.91890 53.03437 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 F F F O O O N N N C C C C C C C C H H H H -0.134287 -0.143157 -0.125791 -0.189803 -0.157436 -0.176919 -0.412583 0.005543 0.027865 0.183167 0.148697 0.309592 0.095751 0.052371 0.286983 -0.744793 -0.177629 0.359030 0.274648 0.221278 0.297472 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F O O O N N N C C C C C C C C -0.134287 -0.143157 -0.125791 -0.189803 -0.157436 -0.176919 -0.053554 0.005543 0.027865 0.183167 0.148697 0.309592 0.095751 0.052371 0.286983 0.048605 -0.177629 0.00000 2.08079002e+00 2.26135934e+00 -1.59168384e-01 1.87975182e+02 -7.30337748e+00 1.32764298e+02 -5.80016250e+00 -7.05747431e+00 6.59668609e+01 -8.0923 -1.9645 -0.0010 -0.0007 -0.0001 4.0344 40.7148 58.1406 67.7776 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 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