Gaussian 09 GINC-KIMIK2065 CBGUSER 000207952 EM64L-G09RevD.01 10-Nov-2017 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 161.05820959999994 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,1,2,3,4,5/E:(1,2)(3,4)(7,8,9)(10,11)/rA:22FFFOOCCCCCCHHHHHHHHHHH/rB:;;;;s4s5;s1s2s3s6;s4;s5;s8;s9;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22985.inp" -scrdir="/scratch/" chk=000207952.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207952 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 7 7 7 6 8 6 9 7 12 10 13 14 11 15 16 17 18 19 20 21 22 1.3393 1.3422 1.3368 1.4175 1.4539 1.4012 1.4657 1.5641 1.1133 1.515 1.1035 1.1085 1.5157 1.1046 1.1032 1.0956 1.0978 1.1014 1.0962 1.1001 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 4 5 5 7 1 1 1 2 2 3 4 4 4 10 10 13 5 5 5 11 11 15 8 8 8 17 17 18 9 9 9 20 20 21 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 5 7 12 7 12 12 2 3 6 3 6 6 10 13 14 13 14 14 11 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 116.3172 117.6048 111.7468 102.2095 114.5528 112.183 103.5812 112.904 104.2032 104.8964 114.0975 104.5228 113.3278 114.6839 111.5778 108.8573 100.1628 112.7522 112.8315 109.9177 103.7396 109.103 106.861 113.2612 112.7089 110.6847 111.6884 111.5311 111.4381 107.7553 107.9172 106.2547 111.2109 110.9022 111.7938 107.8233 108.1745 106.7351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 9 9 9 6 6 6 4 4 4 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 8 8 8 6 6 6 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 7 12 10 13 14 4 7 12 11 15 16 1 2 3 1 2 3 1 2 3 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 87.9566 -151.8967 -29.4421 -70.7343 54.3342 169.6086 45.1886 -68.9246 169.0098 -157.2031 -36.2102 83.4971 -152.6524 88.2961 -31.6215 -32.8104 -151.8619 88.2205 83.7774 -35.274 -155.1916 175.1899 -64.1651 54.4023 52.3186 172.9636 -68.4691 -72.948 47.697 166.2644 -170.3119 -50.3338 68.6566 71.5356 -168.4863 -49.496 -55.0971 64.881 -176.1287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3733 LenP2D= 13000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.27D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00265 0.00346 0.00590 0.00844 0.01304 0.01608 0.04889 0.05520 0.05589 0.05676 0.05693 0.05737 0.05755 0.05816 0.06082 0.07198 0.08222 0.08432 0.09897 0.11128 0.11916 0.13500 0.13952 0.15630 0.15684 0.15893 0.16005 0.16009 0.16049 0.18884 0.21538 0.22061 0.22918 0.24140 0.24966 0.25609 0.25750 0.30115 0.30793 0.31054 0.32283 0.32824 0.33176 0.33286 0.33337 0.33552 0.33678 0.33948 0.34046 0.34140 0.34239 0.35131 0.37411 0.38983 0.43354 0.48356 0.51076 0.56084 0.57807 RFO step: Lambda=-8.15254592D-08. 1 2 3 0.00254153 0.00000391 0.00000000 0.00000297 0.00000008 0.00000008 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 A36 A37 A38 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 2.67216 2.66762 2.66236 2.72306 2.80828 2.72002 2.82517 2.94049 2.09503 2.89869 2.09822 2.08343 2.88380 2.08920 2.09142 2.09092 2.08640 2.08396 2.08890 2.08556 2.08576 2.00626 2.02920 2.01101 1.82710 1.95737 1.97969 1.81521 1.87230 1.86066 1.86499 1.93795 1.87070 1.93408 1.98912 1.97725 1.89942 1.80479 1.94102 1.94141 1.89373 1.86059 1.90196 1.89521 1.95705 1.94401 1.90335 1.91208 1.92925 1.94532 1.88724 1.89596 1.89272 1.91925 1.93199 1.93513 1.89085 1.89396 1.89156 1.48241 -2.61397 -0.58967 -1.35032 0.81843 2.82926 1.00536 -1.10005 -3.12825 -2.80194 -0.68637 1.38490 -3.00838 1.21040 -0.90127 -0.80198 -2.86639 1.30513 1.19231 -0.87210 -2.98377 -3.06105 -0.98308 1.12325 1.07618 -3.12902 -1.02270 -1.03681 1.04116 -3.13569 -3.09563 -1.00695 1.09298 1.10749 -3.08701 -0.98709 -1.03103 1.05765 -3.12561 -0.00003 0.00010 -0.00001 -0.00002 0.00001 0.00003 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00007 -0.00003 0.00000 0.00001 0.00005 -0.00002 -0.00001 0.00001 0.00001 -0.00005 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00006 0.00017 0.00002 -0.00011 0.00004 0.00007 0.00007 -0.00025 0.00008 -0.00007 -0.00001 0.00001 -0.00002 0.00003 -0.00004 0.00003 -0.00004 0.00000 0.00002 0.00001 -0.00003 0.00016 0.00028 -0.00013 -0.00001 0.00019 0.00036 -0.00019 -0.00021 -0.00001 0.00003 -0.00007 -0.00022 -0.00001 0.00027 -0.00006 0.00004 -0.00009 -0.00007 0.00012 0.00007 -0.00004 -0.00002 0.00003 0.00005 -0.00009 0.00006 -0.00013 0.00021 -0.00027 0.00003 -0.00006 0.00022 -0.00005 -0.00018 0.00025 -0.00006 -0.00001 0.00004 -0.00112 -0.00075 -0.00092 -0.00201 -0.00211 -0.00206 0.00154 0.00136 0.00156 -0.00124 -0.00121 -0.00113 -0.00006 0.00001 0.00011 0.00001 0.00008 0.00018 -0.00016 -0.00009 0.00001 -0.00100 -0.00092 -0.00067 -0.00096 -0.00088 -0.00063 -0.00108 -0.00100 -0.00075 0.00198 0.00177 0.00187 0.00200 0.00178 0.00188 0.00195 0.00173 0.00183 -0.00001 0.00009 -0.00004 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00007 -0.00002 0.00005 -0.00002 0.00002 -0.00010 0.00009 -0.00003 0.00000 -0.00015 0.00022 -0.00005 0.00002 -0.00016 0.00006 0.00008 0.00003 0.00000 0.00000 -0.00017 -0.00010 0.00021 0.00001 0.00003 0.00003 0.00015 -0.00010 0.00003 -0.00001 0.00001 -0.00008 0.00008 -0.00012 0.00002 0.00001 0.00001 0.00000 -0.00017 -0.00013 0.00000 -0.00056 -0.00059 -0.00053 0.00020 0.00013 0.00008 -0.00075 -0.00089 -0.00079 0.00020 0.00037 0.00010 0.00022 0.00039 0.00012 0.00016 0.00033 0.00006 0.00034 0.00036 0.00021 0.00035 0.00037 0.00022 0.00033 0.00036 0.00021 0.00025 0.00024 0.00017 0.00048 0.00047 0.00040 0.00042 0.00041 0.00034 -0.00006 0.00026 -0.00002 -0.00014 0.00004 0.00010 0.00006 -0.00027 0.00006 -0.00005 -0.00001 0.00001 -0.00005 0.00000 -0.00002 0.00003 -0.00006 -0.00002 0.00000 0.00000 -0.00003 0.00017 0.00021 -0.00015 0.00004 0.00016 0.00038 -0.00030 -0.00012 -0.00004 0.00003 -0.00023 0.00000 -0.00006 0.00029 -0.00022 0.00011 -0.00002 -0.00004 0.00012 0.00006 -0.00021 -0.00011 0.00024 0.00006 -0.00006 0.00008 0.00002 0.00012 -0.00024 0.00002 -0.00005 0.00014 0.00003 -0.00030 0.00027 -0.00004 0.00000 0.00004 -0.00130 -0.00088 -0.00092 -0.00258 -0.00270 -0.00259 0.00174 0.00150 0.00164 -0.00199 -0.00210 -0.00193 0.00014 0.00039 0.00022 0.00023 0.00047 0.00030 0.00000 0.00024 0.00007 -0.00066 -0.00056 -0.00046 -0.00061 -0.00050 -0.00041 -0.00074 -0.00064 -0.00054 0.00224 0.00201 0.00204 0.00248 0.00225 0.00228 0.00237 0.00214 0.00217 2.67210 2.66788 2.66234 2.72292 2.80832 2.72012 2.82523 2.94023 2.09509 2.89864 2.09822 2.08344 2.88375 2.08920 2.09141 2.09096 2.08633 2.08395 2.08890 2.08557 2.08573 2.00643 2.02942 2.01086 1.82714 1.95754 1.98007 1.81492 1.87217 1.86061 1.86502 1.93772 1.87071 1.93401 1.98942 1.97703 1.89953 1.80477 1.94098 1.94153 1.89379 1.86038 1.90184 1.89546 1.95711 1.94395 1.90343 1.91210 1.92937 1.94508 1.88726 1.89591 1.89286 1.91928 1.93169 1.93540 1.89080 1.89396 1.89160 1.48111 -2.61485 -0.59059 -1.35290 0.81573 2.82667 1.00710 -1.09855 -3.12661 -2.80392 -0.68848 1.38297 -3.00823 1.21079 -0.90105 -0.80176 -2.86592 1.30543 1.19230 -0.87186 -2.98370 -3.06171 -0.98363 1.12280 1.07557 -3.12953 -1.02310 -1.03756 1.04053 -3.13623 -3.09340 -1.00494 1.09502 1.10996 -3.08476 -0.98480 -1.02867 1.05980 -3.12343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000020 0.008550 0.002542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.027062e-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 1 2 3 4 4 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 7 7 7 6 8 6 9 7 12 10 13 14 11 15 16 17 18 19 20 21 22 1.414 1.4116 1.4089 1.441 1.4861 1.4394 1.495 1.556 1.1086 1.5339 1.1103 1.1025 1.526 1.1056 1.1067 1.1065 1.1041 1.1028 1.1054 1.1036 1.1037 -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 = -0.0001|-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 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 6 6 4 4 4 5 5 7 1 1 1 2 2 3 4 4 4 10 10 13 5 5 5 11 11 15 8 8 8 17 17 18 9 9 9 20 20 21 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 5 7 12 7 12 12 2 3 6 3 6 6 10 13 14 13 14 14 11 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 114.9503 116.2648 115.2224 104.6851 112.1493 113.4279 104.0041 107.2749 106.6078 106.8562 111.0361 107.1833 110.8144 113.9683 113.2882 108.8289 103.4066 111.2122 111.2346 108.5028 106.6041 108.974 108.5878 112.1305 111.3835 109.0538 109.554 110.5379 111.4587 108.131 108.6305 108.4451 109.9649 110.6947 110.8748 108.3375 108.5162 108.3786 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 6 9 9 9 6 6 6 4 4 4 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 8 8 8 6 6 6 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 7 12 10 13 14 4 7 12 11 15 16 1 2 3 1 2 3 1 2 3 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 84.9359 -149.7694 -33.7854 -77.3678 46.8928 162.1045 57.6028 -63.0284 -179.2357 -160.5391 -39.3262 79.3487 -172.3673 69.3508 -51.6389 -45.9502 -164.232 74.7782 68.3142 -49.9677 -170.9574 -175.3853 -56.3261 64.3576 61.6609 -179.2799 -58.5962 -59.405 59.6543 -179.662 -177.3668 -57.6938 62.6231 63.4543 -176.8727 -56.5559 -59.0739 60.5991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 161.05820959999994 AuxInfo=1/0/N:10,11,8,9,6,7,1,2,3,4,5/E:(1,2)(3,4)(7,8,9)(10,11)/rA:22FFFOOCCCCCCHHHHHHHHHHH/rB:;;;;s4s5;s1s2s3s6;s4;s5;s8;s9;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.116005 0.000000 2.121641 2.118588 0.000000 3.497822 3.012417 2.528930 0.000000 2.735156 3.593247 3.176597 2.333357 0.000000 2.439400 2.431135 2.445328 1.417512 1.401211 0.000000 1.339331 1.342207 1.336796 2.322370 2.462645 1.564064 0.000000 4.798380 4.093289 3.958000 1.453865 3.151811 2.439344 3.643545 0.000000 3.277231 4.402749 3.223575 2.792667 1.465686 2.452531 3.092796 3.718412 0.000000 5.438952 5.220906 4.893593 2.455431 3.109195 3.063470 4.518380 1.515027 3.513917 0.000000 4.518085 5.776846 4.736537 3.992277 2.345428 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132 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13095 0.86128 1.02916 0.89108 1.22647 1.31832 1.40389 0.36044 0.42698 0.48580 1.13095 0.86129 1.02865 0.89187 1.25418 1.29557 1.39926 0.38198 0.40985 0.48311 1.13095 0.86128 1.02926 0.89276 1.41265 1.42180 1.11399 0.49177 0.48703 0.28156 1.13232 0.85942 0.94132 0.89233 1.18572 1.10967 1.15065 0.33558 0.29715 0.35381 1.13231 0.85940 0.94121 0.89048 1.05435 1.27042 1.12427 0.20069 0.43282 0.32508 1.17446 0.81407 0.76604 0.51731 0.77794 0.82195 0.92529 0.05817 0.07367 0.19315 1.17467 0.81380 0.83327 0.20372 0.71151 0.90018 0.75435 0.08070 0.09441 0.08099 1.17442 0.81417 0.75326 0.58162 0.85761 0.78868 0.94114 0.09706 0.05999 0.18742 1.17440 0.81421 0.74908 0.60639 0.88504 0.93013 0.77979 0.09420 0.13286 0.07738 1.17419 0.81439 0.72811 0.67331 0.91325 0.89527 0.92976 0.17762 0.15246 0.22446 1.17420 0.81433 0.72775 0.67974 0.90407 0.90225 0.92440 0.17550 0.17699 0.21553 0.50930 0.24042 0.51745 0.28069 0.51380 0.25616 0.51134 0.25477 0.51733 0.25651 0.51104 0.26706 0.51232 0.26475 0.50877 0.22692 0.51131 0.27590 0.50921 0.25316 0.51368 0.25888 -0.3758 -3.7182 0.9131 3.8471 -61.6338 -67.5115 -65.4691 2.1103 -4.7237 1.2147 3.2377 -2.6401 -0.5976 2.1103 -4.7237 1.2147 -9.5338 -24.5132 2.3296 -5.6500 -12.7371 -2.4096 -5.8443 -2.3030 -0.2145 0.4175 -807.7617 -1238.1707 -219.4119 49.0426 17.3313 56.4315 52.6556 18.3070 67.5249 -342.2160 -170.1914 -237.9023 20.3097 4.5379 15.4637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.05820959999994 AuxInfo=1/0/N:10,11,8,9,6,7,1,2,3,4,5/E:(1,2)(3,4)(7,8,9)(10,11)/rA:22FFFOOCCCCCCHHHHHHHHHHH/rB:;;;;s4s5;s1s2s3s6;s4;s5;s8;s9;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265683 0.000000 2.267105 2.269962 0.000000 3.637485 2.873600 2.755232 0.000000 2.830249 3.708940 3.130865 2.432262 0.000000 2.449577 2.444395 2.487423 1.440979 1.439372 0.000000 1.414046 1.411642 1.408860 2.373715 2.504808 1.556042 0.000000 4.858214 3.949181 4.236582 1.486078 3.223387 2.468093 3.694420 0.000000 3.412017 4.437885 3.023957 2.999198 1.495018 2.492263 3.081544 3.978901 0.000000 5.618632 5.211919 5.111477 2.522657 3.275064 3.190452 4.644324 1.533923 3.854470 0.000000 4.667661 5.882795 4.537456 4.210942 2.422348 3.736197 4.531688 4.843968 1.526042 4.233430 0.000000 2.748765 2.600383 3.392579 2.123703 2.018217 1.108643 2.162154 2.597967 3.384051 3.350667 4.416925 0.000000 4.851187 3.823927 4.660666 2.122814 3.532693 2.636000 3.818567 1.110331 4.597921 2.195049 5.461012 2.289245 0.000000 5.584927 4.337836 4.611413 2.045413 4.184616 3.323295 4.289547 1.102505 4.736614 2.189400 5.648779 3.539604 1.795918 0.000000 3.915006 4.421144 2.851116 2.560913 2.128882 2.622701 3.204331 3.558282 1.105560 3.509988 2.195953 3.646577 4.379923 4.108966 0.000000 2.947935 4.327638 2.651038 3.592999 2.124797 2.905156 2.925407 4.789978 1.106734 4.876170 2.187523 3.808722 5.337239 5.500102 1.801666 0.000000 6.604872 6.045689 6.146654 3.463608 4.305929 4.171879 5.625326 2.171015 4.936850 1.106470 5.183215 4.150049 2.539992 2.521689 4.590571 5.972278 0.000000 5.925194 5.623608 5.085303 2.767889 3.494840 3.589353 4.913648 2.181787 3.623818 1.104074 3.896389 4.036607 3.110779 2.537028 3.065953 4.666944 1.789852 0.000000 5.263396 5.259287 5.151789 2.842380 2.701379 2.986799 4.531509 2.192424 3.457924 1.102785 3.629229 3.021999 2.547364 3.111089 3.435453 4.493253 1.794445 1.790412 0.000000 5.346209 6.590826 4.947649 4.940501 3.396760 4.607964 5.215779 5.648672 2.168562 5.024419 1.105397 5.397668 6.373346 6.335675 2.561135 2.522535 5.956398 4.489567 4.551283 0.000000 4.641313 6.165079 5.012619 4.846013 2.651100 4.078250 4.811901 5.461057 2.176500 4.869660 1.103632 4.570204 5.903798 6.373282 3.109164 2.542387 5.772661 4.720443 4.075675 1.790959 0.000000 5.328895 6.259636 5.126692 4.174173 2.695100 3.921579 5.009719 4.469173 2.178852 3.556438 1.103737 4.487048 5.111323 5.260992 2.530663 3.105892 4.384539 3.186448 2.936419 1.793058 1.790075 0.000000 1.2079731 0.8449624 0.5817372 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3712 LenP2D= 12816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.65D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -684.187758632417 -684.225879374500 -0.038120742084 -684.413324825575 -0.187445451074 -684.420819894760 -0.007495069186 -684.423151997678 -0.002332102918 -684.423396967825 -0.000244970147 -684.423407184738 -0.000010216913 -684.423408777494 -0.000001592756 -684.423387320726 0.000021456768 -684.423387537822 -0.000000217096 -684.423387528406 0.000000009416 -684.423387548246 -0.000000019840 -684.423387548786 -0.000000000540 -684.423387548858 -0.000000000073 -684.423387548875 -0.000000000017 -684.423387549 15 6.823528925837e+02 -3.091947773695e+03 9.862342631628e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47857861e-01 -1.46284589e+00 3.59251418e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 9 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.063748553 0.023785644 0.024638707 -0.059907323 0.027960392 0.029068779 -0.000052392 -0.016313806 -0.068544641 -0.011571232 0.008125978 -0.008422516 0.015139944 -0.003628246 0.020662204 -0.002775659 0.006224082 -0.004461731 -0.004532517 -0.027641383 0.019470522 -0.008770109 -0.003110691 -0.010034644 0.003440537 0.001363767 -0.000508016 0.006483558 -0.007924017 0.004910781 0.007529003 -0.003413024 -0.001522568 -0.003494209 0.006731791 -0.005485863 -0.003191507 -0.001159165 0.003258449 -0.002787990 -0.005150842 0.008001061 0.002728771 0.000818875 -0.001942767 0.002936622 -0.000798777 -0.005339653 -0.004956603 -0.004166134 0.002242042 0.000369607 -0.001299901 -0.004744217 -0.001250753 0.001203454 0.002677949 0.003502632 -0.001594524 -0.004866887 0.001180227 0.003310511 0.000860747 -0.003769160 -0.003323984 0.000082265 0.068544641 0.016698758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -684.448796857748 -684.448880062558 -0.000083204810 -684.448879983349 0.000000079209 -684.448922773011 -0.000042789662 -684.448922772474 0.000000000536 -684.448922893394 -0.000000120920 -684.448922912757 -0.000000019363 -684.448922915336 -0.000000002579 -684.448922915392 -0.000000000056 -684.448922915389 0.000000000003 -684.448922915 10 6.814193628761e+02 -3.051191224676e+03 9.665394898235e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 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 O O O O O O O O O O O O O O O O O O O O O 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 -24.307864 -24.306376 -24.306291 -18.793229 -18.787811 -10.151886 -10.035728 -9.964145 -9.950779 -9.898625 -9.893829 -1.193454 -1.116891 -1.114782 -0.991162 -0.933430 -0.729927 -0.693737 -0.670531 -0.603147 -0.580093 -0.555022 -0.523512 -0.519329 -0.498691 -0.468655 -0.457219 -0.421010 -0.414491 -0.393297 -0.391845 -0.388346 -0.367740 -0.362144 -0.360727 -0.352139 -0.348519 -0.346330 -0.345944 -0.328654 -0.325620 -0.306697 -0.277416 -0.247104 -0.235837 0.007288 0.012283 0.044150 0.071760 0.074177 0.081206 0.089966 0.104925 0.112319 0.120335 0.140436 0.145519 0.154975 0.160257 0.161021 0.176844 0.182836 0.190372 0.194926 0.196811 0.213914 0.239779 0.250130 0.266794 0.269505 0.276098 0.280184 0.295961 0.303754 0.336356 0.342840 0.348133 0.359337 0.381518 0.399896 0.430370 0.440763 0.482849 0.505018 0.617210 0.710891 0.719576 0.740073 0.763217 0.789420 0.810656 0.813174 0.858842 0.867651 0.871408 0.902694 0.923373 0.960689 0.962082 0.988560 1.011339 1.036704 1.042807 1.062190 1.068949 1.086688 1.097060 1.101967 1.121491 1.158409 1.161505 1.164104 1.181484 1.205888 1.273021 1.368655 1.646440 1.764176 1.835371 1.885214 2.147357 22.271362 22.447747 22.494344 22.516514 22.612289 22.626734 41.495504 41.531177 52.916877 52.935879 53.042037 37.166707 37.166744 37.166728 29.117362 29.116974 15.964758 15.959869 15.959934 15.959664 15.956830 15.956503 3.291197 3.871586 3.875566 2.394168 2.662445 1.764025 1.531950 2.063335 2.323596 1.512348 1.750296 2.564391 2.602765 1.760265 1.711486 1.600443 1.177781 1.286040 2.758305 2.947475 1.783652 2.489955 3.170001 2.941407 1.942522 1.462112 1.402671 3.292524 1.433924 1.326182 1.684140 2.160538 2.322645 2.355871 2.741985 2.905688 4.225442 2.027223 2.392543 1.414250 1.496647 1.185959 1.260673 1.749201 1.568007 1.501076 1.248055 1.777763 1.515914 1.129906 1.192154 1.552392 1.440091 2.016716 1.786934 1.225005 1.604926 1.806413 1.363786 1.529242 1.407913 1.580828 1.497105 2.222197 2.138966 1.797140 1.773646 2.204181 2.153808 1.875455 2.052323 2.090091 1.897578 2.502192 2.702197 2.921458 2.693682 2.956300 2.980798 2.980216 3.027934 2.885140 3.047928 2.971275 3.081751 3.019656 3.279223 3.069809 3.168259 3.017970 2.820525 2.698543 2.996668 2.832988 2.708540 2.805326 2.967473 2.948443 3.116387 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13104 0.86123 1.03208 0.90919 1.25616 1.30440 1.34750 0.41725 0.43348 0.46697 1.13103 0.86123 1.03199 0.90939 1.16558 1.33703 1.40634 0.36580 0.44842 0.49894 1.13103 0.86124 1.03123 0.91308 1.39003 1.41789 1.10168 0.48809 0.49449 0.32372 1.13239 0.85936 0.94515 0.90656 1.15153 1.11728 1.14478 0.32157 0.31790 0.36747 1.13242 0.85931 0.94788 0.90791 1.02190 1.27111 1.11483 0.20765 0.44358 0.33889 1.17452 0.81407 0.76619 0.51264 0.77429 0.80639 0.92375 0.06552 0.05875 0.17869 1.17494 0.81372 0.82833 0.28382 0.68045 0.87016 0.71485 0.07716 0.09150 0.07751 1.17446 0.81417 0.75179 0.59516 0.85369 0.80248 0.91102 0.11712 0.06046 0.16825 1.17443 0.81423 0.74784 0.61215 0.86059 0.93933 0.77873 0.08012 0.13782 0.09165 1.17423 0.81441 0.72820 0.67465 0.91234 0.87571 0.92981 0.18412 0.13442 0.22981 1.17422 0.81434 0.72638 0.68651 0.89714 0.89831 0.92277 0.16992 0.17925 0.21102 0.51103 0.24364 0.51476 0.28975 0.51568 0.25228 0.51247 0.25738 0.51551 0.25867 0.50698 0.27801 0.50862 0.26699 0.50866 0.24193 0.50711 0.28122 0.50835 0.25869 0.50955 0.26544 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 F F F O O C C C C C C H H H H H H H H H H H -0.159291 -0.155748 -0.152477 -0.263986 -0.245481 -0.074799 0.387552 -0.248600 -0.236898 -0.657710 -0.679863 0.245326 0.195493 0.232040 0.230156 0.225821 0.215006 0.224388 0.249413 0.211674 0.232966 0.225018 0.00000 -1.06363662e-01 -1.38525999e+00 3.57874398e-01 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0.000021905 0.000003510 -0.000002088 0.000003800 0.000000440 0.000012711 0.000000629 -0.000012838 -0.000008392 0.000019584 0.000007182 -0.000017665 -0.000018204 -0.000002660 -0.000002303 0.000008581 -0.000008613 0.000004768 0.000012078 -0.000006183 0.000003597 -0.000001466 0.000006964 0.000001284 -0.000000691 -0.000010770 0.000002665 -0.000001443 0.000008923 -0.000004341 -0.000013365 161.05820959999994 AuxInfo=1/0/N:10,11,8,9,6,7,1,2,3,4,5/E:(1,2)(3,4)(7,8,9)(10,11)/rA:22FFFOOCCCCCCHHHHHHHHHHH/rB:;;;;s4s5;s1s2s3s6;s4;s5;s8;s9;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000207952 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H11F3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.05820959999994 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,1,2,3,4,5/E:(1,2)(3,4)(7,8,9)(10,11)/rA:22FFFOOCCCCCCHHHHHHHHHHH/rB:;;;;s4s5;s1s2s3s6;s4;s5;s8;s9;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23554.inp" -scrdir="/scratch/" chk=000207952-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000207952 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000152 0.000053 0.048044 0.014105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.810548e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.7834557320 132 308 132 45 45 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 22 22 22 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 0 161.05820959999994 AuxInfo=1/0/N:10,11,8,9,6,7,1,2,3,4,5/E:(1,2)(3,4)(7,8,9)(10,11)/rA:22FFFOOCCCCCCHHHHHHHHHHH/rB:;;;;s4s5;s1s2s3s6;s4;s5;s8;s9;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265683 0.000000 2.267105 2.269962 0.000000 3.637485 2.873600 2.755232 0.000000 2.830250 3.708940 3.130865 2.432262 0.000000 2.449577 2.444395 2.487423 1.440979 1.439372 0.000000 1.414046 1.411642 1.408860 2.373715 2.504807 1.556042 0.000000 4.858215 3.949180 4.236582 1.486078 3.223387 2.468092 3.694419 0.000000 3.412017 4.437884 3.023957 2.999197 1.495018 2.492263 3.081544 3.978900 0.000000 5.618633 5.211919 5.111477 2.522657 3.275064 3.190452 4.644324 1.533922 3.854470 0.000000 4.667661 5.882794 4.537455 4.210942 2.422348 3.736197 4.531687 4.843968 1.526041 4.233431 0.000000 2.748766 2.600381 3.392579 2.123704 2.018217 1.108643 2.162153 2.597967 3.384051 3.350667 4.416925 0.000000 4.851188 3.823927 4.660666 2.122815 3.532692 2.636000 3.818567 1.110331 4.597921 2.195048 5.461012 2.289245 0.000000 5.584927 4.337835 4.611413 2.045413 4.184616 3.323295 4.289547 1.102506 4.736614 2.189400 5.648779 3.539604 1.795918 0.000000 3.915007 4.421144 2.851117 2.560913 2.128882 2.622702 3.204331 3.558281 1.105559 3.509988 2.195952 3.646577 4.379922 4.108966 0.000000 2.947935 4.327638 2.651038 3.592999 2.124797 2.905157 2.925407 4.789978 1.106735 4.876171 2.187522 3.808723 5.337240 5.500102 1.801667 0.000000 6.604872 6.045688 6.146654 3.463607 4.305929 4.171878 5.625325 2.171014 4.936849 1.106469 5.183214 4.150049 2.539991 2.521689 4.590569 5.972278 0.000000 5.925194 5.623607 5.085304 2.767889 3.494840 3.589353 4.913647 2.181787 3.623818 1.104075 3.896389 4.036607 3.110780 2.537029 3.065952 4.666945 1.789852 0.000000 5.263396 5.259286 5.151788 2.842379 2.701379 2.986798 4.531508 2.192423 3.457923 1.102786 3.629229 3.021999 2.547364 3.111089 3.435452 4.493253 1.794444 1.790412 0.000000 5.346209 6.590826 4.947649 4.940500 3.396760 4.607965 5.215779 5.648672 2.168562 5.024420 1.105398 5.397669 6.373346 6.335675 2.561135 2.522535 5.956398 4.489567 4.551283 0.000000 4.641313 6.165079 5.012620 4.846013 2.651100 4.078251 4.811901 5.461057 2.176501 4.869661 1.103633 4.570205 5.903798 6.373283 3.109165 2.542387 5.772661 4.720443 4.075675 1.790959 0.000000 5.328895 6.259635 5.126692 4.174172 2.695100 3.921579 5.009719 4.469172 2.178852 3.556438 1.103737 4.487048 5.111323 5.260992 2.530663 3.105892 4.384538 3.186448 2.936418 1.793059 1.790076 0.000000 C6H11F3O2 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 0 161.05820959999994 AuxInfo=1/0/N:10,11,8,9,6,7,1,2,3,4,5/E:(1,2)(3,4)(7,8,9)(10,11)/rA:22FFFOOCCCCCCHHHHHHHHHHH/rB:;;;;s4s5;s1s2s3s6;s4;s5;s8;s9;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2079732 0.8449625 0.5817372 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= 3916 NPrTT= 19965 LenC2= 3712 LenP2D= 12816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.65D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -684.206128292263 -684.218969482901 -0.012841190638 -684.433213322330 -0.214243839429 -684.445820401521 -0.012607079191 -684.448240541964 -0.002420140443 -684.448728981934 -0.000488439970 -684.448746325545 -0.000017343610 -684.448747907878 -0.000001582333 -684.448937913810 -0.000190005932 -684.448938054485 -0.000000140675 -684.448938046686 0.000000007799 -684.448938070993 -0.000000024307 -684.448938072127 -0.000000001134 -684.448938072157 -0.000000000030 -684.448938072159 -0.000000000002 -684.448938072 15 6.814193284617e+02 -3.051191162488e+03 9.665394402220e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 402653184 MDV= 364049484 LenX= 364049484 LenY= 364031619 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713860. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.67D-15 1.45D-09 XBig12= 6.85D+01 2.08D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.67D-15 1.45D-09 XBig12= 1.67D+01 8.13D-01. 66 vectors produced by pass 2 Test12= 5.67D-15 1.45D-09 XBig12= 1.47D-01 4.80D-02. 66 vectors produced by pass 3 Test12= 5.67D-15 1.45D-09 XBig12= 4.48D-05 9.84D-04. 38 vectors produced by pass 4 Test12= 5.67D-15 1.45D-09 XBig12= 4.66D-09 5.73D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.45D-09 XBig12= 4.68D-13 8.88D-08. 2 vectors produced by pass 6 Test12= 5.67D-15 1.45D-09 XBig12= 1.48D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 307 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.426 -0.481 84.001 -1.806 1.011 63.191 106.369 -0.836 123.597 -2.668 -1.230 111.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT599.800S 2017-11-10T16:29:32.000+01:00 -24.30787 -24.30637 -24.30629 -18.79323 -18.78781 -10.15189 -10.03574 -9.96415 -9.95078 -9.89862 -9.89383 -1.19345 -1.11689 -1.11478 -0.99117 -0.93343 -0.72993 -0.69374 -0.67053 -0.60315 -0.58009 -0.55502 -0.52352 -0.51933 -0.49869 -0.46866 -0.45722 -0.42101 -0.41449 -0.39330 -0.39184 -0.38834 -0.36774 -0.36214 -0.36073 -0.35214 -0.34852 -0.34633 -0.34594 -0.32865 -0.32562 -0.30670 -0.27742 -0.24710 -0.23584 0.00728 0.01227 0.04415 0.07175 0.07418 0.08120 0.08998 0.10494 0.11232 0.12033 0.14045 0.14551 0.15499 0.16025 0.16102 0.17685 0.18283 0.19037 0.19493 0.19681 0.21391 0.23977 0.25013 0.26679 0.26953 0.27610 0.28021 0.29601 0.30376 0.33636 0.34283 0.34811 0.35933 0.38150 0.39987 0.43035 0.44075 0.48282 0.50499 0.61720 0.71090 0.71958 0.74006 0.76322 0.78942 0.81065 0.81317 0.85885 0.86765 0.87141 0.90268 0.92337 0.96068 0.96208 0.98857 1.01132 1.03671 1.04279 1.06218 1.06895 1.08668 1.09706 1.10196 1.12149 1.15839 1.16150 1.16407 1.18147 1.20586 1.27302 1.36865 1.64645 1.76419 1.83537 1.88522 2.14735 22.27136 22.44775 22.49435 22.51652 22.61230 22.62673 41.49550 41.53118 52.91688 52.93588 53.04204 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 F F F O O C C C C C C H H H H H H H H H H H -0.159264 -0.155730 -0.152468 -0.263960 -0.245467 -0.075017 0.387517 -0.248701 -0.236843 -0.657479 -0.679857 0.245432 0.195518 0.232052 0.230124 0.225824 0.214980 0.224331 0.249341 0.211684 0.232981 0.225002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F F F O O C C C C C C -0.159264 -0.155730 -0.152468 -0.263960 -0.245467 0.170416 0.387517 0.178869 0.219105 0.031172 -0.010190 0.00000 -1.39773967e+00 -2.88503048e-01 -1.46564365e-01 7.74258259e+01 -4.80776351e-01 8.40006981e+01 -1.80602713e+00 1.01127933e+00 6.31912528e+01 -2.9567 -0.0008 -0.0005 0.0003 3.0959 9.4156 38.4744 44.1467 68.1606 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 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 38.4127 44.0275 67.9764 88.5393 100.4312 162.5154 183.1832 235.7458 241.6490 244.7206 289.0082 303.4117 333.9057 387.5565 435.0280 461.3366 500.9691 585.6179 660.5208 778.5517 793.7801 802.0933 815.2613 851.3914 960.0782 993.8131 1013.7136 1033.6820 1046.9799 1058.7599 1091.1263 1113.3940 1139.1159 1158.0027 1189.5124 1262.5495 1268.7381 1323.0123 1341.9453 1360.0498 1370.1246 1391.6634 1398.4124 1460.4883 1461.9479 1468.5521 1478.3581 1488.4713 1490.4143 2970.0755 2988.8149 2991.3259 2994.3554 3007.6913 3057.6881 3076.2301 3083.2846 3091.4487 3102.8681 3109.3612 4.3326 3.7240 2.7950 2.4183 3.8978 2.9492 4.0857 1.4988 3.5712 1.2791 4.2431 4.5724 3.4120 5.1554 3.9300 13.4568 11.4878 6.4957 9.0288 3.4516 3.0126 1.2673 1.1118 3.5696 3.8621 3.8208 2.6643 9.7998 7.3888 6.1016 2.0568 2.1312 1.5251 1.7949 4.7576 1.1401 1.1390 1.2808 1.2401 1.2345 1.2599 1.2250 1.2656 1.0420 1.0420 1.0730 1.0583 1.0768 1.0594 1.0665 1.0372 1.0504 1.0430 1.0846 1.1063 1.0977 1.0978 1.0988 1.1021 1.1017 0.0038 0.0043 0.0076 0.0112 0.0232 0.0459 0.0808 0.0491 0.1229 0.0451 0.2088 0.2480 0.2241 0.4562 0.4382 1.6874 1.6987 1.3125 2.3209 1.2327 1.1184 0.4804 0.4354 1.5245 2.0974 2.2234 1.6131 6.1694 4.7720 4.0299 1.4428 1.5566 1.1659 1.4181 3.9662 1.0708 1.0802 1.3209 1.3157 1.3455 1.3935 1.3979 1.4581 1.3095 1.3122 1.3634 1.3628 1.4056 1.3865 5.5428 5.4590 5.5377 5.5099 5.7808 6.0941 6.1205 6.1487 6.1870 6.2519 6.2756 0.2887 0.4378 0.1632 1.2951 2.3640 3.0353 7.4970 1.7110 0.6471 1.1276 4.2032 0.5396 4.7791 5.3992 2.9425 3.0818 2.4594 30.5143 0.5813 0.5540 22.6852 10.0289 4.0566 37.6840 76.3466 90.8901 130.1141 294.7233 207.3739 187.7217 37.1206 1.2771 6.9813 7.9200 88.0401 0.8010 4.1355 3.7419 9.0586 3.4430 2.3518 19.9039 29.8776 16.2359 5.0773 5.2630 0.5005 12.9214 16.9199 56.3278 16.5319 30.4597 20.4694 23.8735 10.2757 7.0724 44.0534 29.5931 42.3119 36.4499 9 9 9 8 8 6 6 6 6 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