Gaussian 09 GINC-KIMIK2026 CBGUSER 000262911 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 320.1370255999998 0 1 AuxInfo=1/0/N:21,22,15,16,9,10,17,19,18,20,13,11,14,12,5,7,6,8,3,1,4,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28FFFFFFFFC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s9;s4s10;;;s5s13s15;s6s14s16;s7s11s15;s8s12s16;s15;s16;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21741.inp" -scrdir="/scratch/" chk=000262911.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 000262911 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 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 14 15 15 15 16 16 16 21 21 21 22 22 22 11 12 13 14 17 18 19 20 10 11 13 12 14 19 20 17 18 17 19 21 18 20 22 23 24 25 26 27 28 1.328 1.328 1.328 1.328 1.3312 1.3312 1.3312 1.3312 1.4697 1.4047 1.4047 1.4047 1.4047 1.403 1.403 1.403 1.403 1.4076 1.4076 1.4862 1.4076 1.4076 1.4862 1.1034 1.101 1.101 1.101 1.101 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 10 11 9 9 12 1 1 9 2 2 10 3 3 9 4 4 10 17 17 19 18 18 20 5 5 13 6 6 14 7 7 11 8 8 12 15 15 15 23 23 24 16 16 16 26 26 27 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 13 13 12 14 14 9 19 19 10 20 20 9 17 17 10 18 18 19 21 21 20 22 22 13 15 15 14 16 16 11 15 15 12 16 16 23 24 25 24 25 25 26 27 28 27 28 28 121.6229 121.6283 116.7487 121.6235 121.6278 116.7487 119.0949 119.3716 121.5334 119.0953 119.371 121.5337 119.0943 119.3714 121.5342 119.0939 119.3721 121.534 116.0144 121.9899 121.9883 116.0144 121.9856 121.9926 118.4014 119.5152 122.0833 118.4027 119.5137 122.0835 118.4018 119.5143 122.0838 118.4005 119.5158 122.0835 110.7357 112.8895 112.8881 106.936 106.9358 106.0566 112.8856 112.8921 110.7357 106.0566 106.9363 106.9355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 1 1 9 9 2 2 10 10 3 3 9 9 4 4 10 10 19 19 21 21 17 17 21 21 17 17 17 19 19 19 20 20 22 22 18 18 22 22 18 18 18 20 20 20 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 22 22 12 14 12 14 1 19 1 19 3 17 3 17 2 20 2 20 4 18 4 18 7 15 7 15 8 16 8 16 5 15 5 15 6 16 6 16 5 13 5 13 7 11 7 11 23 24 25 23 24 25 6 14 6 14 8 12 8 12 26 27 28 26 27 28 90.061 -90.0008 -90.001 89.9373 0.0965 -179.9704 -179.8444 0.0887 -0.0965 179.9704 179.8444 -0.0887 0.0968 -179.9701 -179.8443 0.0888 -0.0967 179.9702 179.8444 -0.0887 0.2749 -179.839 -179.658 0.2281 0.2745 -179.839 -179.6584 0.228 -0.2748 179.8388 179.6581 -0.2282 -0.275 179.8388 179.6579 -0.2283 -179.3666 0.5185 -0.3354 179.5497 179.3665 -0.5184 0.3352 -179.5497 -89.5029 30.3609 150.6345 89.4706 -150.6656 -30.392 -179.3664 0.5185 -0.3353 179.5496 179.3668 -0.5184 0.3358 -179.5495 30.4419 150.7154 -89.4196 -150.5848 -30.3113 89.5537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 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 28 28 28 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= 10440 NPrTT= 55758 LenC2= 8768 LenP2D= 28584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.91D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00948 0.00948 0.01167 0.01546 0.01561 0.01754 0.01765 0.01996 0.02001 0.02015 0.02015 0.02020 0.02031 0.02032 0.02032 0.02032 0.02037 0.02039 0.02039 0.02040 0.02238 0.07325 0.07326 0.07444 0.07444 0.15320 0.15922 0.16000 0.16000 0.16000 0.16000 0.19851 0.24962 0.24999 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25060 0.25107 0.33280 0.33314 0.33372 0.33571 0.33571 0.33571 0.33850 0.33867 0.34983 0.40555 0.41238 0.41238 0.41373 0.41774 0.44517 0.44517 0.44633 0.44845 0.44923 0.44924 0.45126 0.48567 0.59215 0.59215 0.59215 0.59641 0.59989 0.59990 0.59990 RFO step: Lambda=-3.27858402D-06. 1 2 3 0.00109524 0.00000137 0.00000000 0.00000081 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.63498 2.63498 2.63510 2.63510 2.64155 2.64154 2.64152 2.64153 2.81741 2.66402 2.66399 2.66400 2.66400 2.65908 2.65909 2.65905 2.65904 2.66648 2.66651 2.85721 2.66652 2.66647 2.85721 2.08987 2.08135 2.08137 2.08139 2.08133 2.08987 2.12105 2.12096 2.04117 2.12096 2.12105 2.04117 2.08151 2.08385 2.11783 2.08150 2.08383 2.11786 2.08143 2.08382 2.11794 2.08144 2.08384 2.11791 2.02632 2.12852 2.12832 2.02632 2.12829 2.12855 2.07395 2.07772 2.13151 2.07402 2.07763 2.13153 2.07399 2.07760 2.13159 2.07392 2.07769 2.13157 1.93085 1.93468 1.93448 1.87737 1.87731 1.90732 1.93451 1.93467 1.93085 1.90732 1.87728 1.87739 1.57186 -1.57103 -1.57080 1.56949 -0.00128 3.14029 3.14134 -0.00027 0.00083 -3.14048 3.14140 0.00008 -0.00102 3.14024 -3.14137 -0.00011 0.00146 -3.14003 -3.14138 0.00031 -0.00007 3.14056 3.14155 -0.00101 -0.00035 3.13985 3.14157 -0.00142 0.00030 -3.13991 -3.14157 0.00140 0.00008 -3.14051 3.14158 0.00099 3.14043 -0.00255 -0.00828 3.13193 -3.14020 0.00236 0.00850 -3.13213 -1.56629 0.51480 2.63600 1.56777 -2.63432 -0.51312 3.14022 -0.00238 -0.00852 3.13207 -3.14041 0.00259 0.00833 -3.13186 0.51405 2.63524 -1.56682 -2.63511 -0.51391 1.56721 -0.00009 -0.00009 -0.00009 -0.00009 0.00007 0.00007 0.00007 0.00007 -0.00051 0.00013 0.00014 0.00014 0.00014 -0.00016 -0.00016 -0.00016 -0.00016 0.00003 0.00003 -0.00027 0.00003 0.00003 -0.00027 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00017 0.00016 -0.00033 0.00016 0.00016 -0.00033 -0.00011 -0.00003 0.00014 -0.00011 -0.00003 0.00014 -0.00011 -0.00003 0.00014 -0.00011 -0.00003 0.00014 -0.00029 0.00014 0.00015 -0.00029 0.00015 0.00014 -0.00007 -0.00010 0.00017 -0.00007 -0.00010 0.00017 -0.00007 -0.00010 0.00017 -0.00007 -0.00010 0.00017 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00005 0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00030 0.00030 0.00030 0.00030 0.00034 0.00034 0.00034 0.00034 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00038 -0.00038 -0.00038 -0.00038 0.00010 0.00011 -0.00003 0.00011 0.00010 -0.00003 -0.00012 -0.00018 -0.00018 -0.00018 -0.00018 -0.00012 0.00019 0.00017 -0.00036 0.00018 0.00017 -0.00036 -0.00019 0.00003 0.00017 -0.00019 0.00003 0.00017 -0.00019 0.00002 0.00017 -0.00019 0.00002 0.00017 -0.00052 0.00026 0.00026 -0.00052 0.00026 0.00026 -0.00018 -0.00009 0.00028 -0.00018 -0.00009 0.00027 -0.00018 -0.00009 0.00027 -0.00018 -0.00009 0.00028 -0.00060 0.00012 0.00011 0.00020 0.00020 -0.00002 0.00011 0.00011 -0.00060 -0.00002 0.00020 0.00020 0.00048 -0.00001 0.00000 -0.00050 0.00016 -0.00008 0.00062 0.00039 -0.00013 0.00008 -0.00060 -0.00038 0.00012 -0.00009 0.00060 0.00038 -0.00015 0.00009 -0.00062 -0.00039 0.00037 -0.00005 0.00060 0.00018 0.00036 -0.00002 0.00058 0.00020 -0.00037 0.00002 -0.00058 -0.00020 -0.00037 0.00005 -0.00060 -0.00018 0.00113 0.00075 0.00066 0.00028 -0.00116 -0.00074 -0.00069 -0.00027 0.00032 0.00025 0.00038 -0.00018 -0.00025 -0.00012 0.00116 0.00074 0.00069 0.00027 -0.00113 -0.00075 -0.00066 -0.00028 0.00012 0.00026 0.00019 -0.00037 -0.00024 -0.00031 -0.00019 -0.00019 -0.00019 -0.00019 0.00010 0.00010 0.00010 0.00010 -0.00127 0.00037 0.00039 0.00038 0.00039 -0.00019 -0.00019 -0.00020 -0.00020 0.00004 0.00003 -0.00082 0.00003 0.00004 -0.00082 0.00013 0.00003 0.00002 0.00002 0.00003 0.00013 0.00064 0.00061 -0.00125 0.00063 0.00062 -0.00125 -0.00041 -0.00015 0.00055 -0.00040 -0.00015 0.00055 -0.00040 -0.00015 0.00055 -0.00041 -0.00015 0.00056 -0.00107 0.00052 0.00055 -0.00107 0.00055 0.00053 -0.00020 -0.00040 0.00060 -0.00021 -0.00039 0.00060 -0.00021 -0.00039 0.00060 -0.00021 -0.00040 0.00061 0.00031 -0.00007 -0.00005 0.00013 0.00016 -0.00048 -0.00005 -0.00006 0.00031 -0.00048 0.00016 0.00013 -0.00171 -0.00008 -0.00007 0.00156 -0.00060 0.00061 -0.00217 -0.00096 0.00055 -0.00061 0.00212 0.00095 -0.00055 0.00060 -0.00211 -0.00096 0.00061 -0.00060 0.00218 0.00096 -0.00058 0.00133 -0.00179 0.00012 -0.00054 0.00127 -0.00169 0.00012 0.00053 -0.00128 0.00170 -0.00011 0.00058 -0.00134 0.00179 -0.00012 -0.00254 -0.00073 -0.00169 0.00012 0.00264 0.00072 0.00179 -0.00012 0.00002 0.00034 -0.00036 0.00091 0.00123 0.00054 -0.00264 -0.00072 -0.00179 0.00012 0.00254 0.00073 0.00169 -0.00012 -0.00048 -0.00117 -0.00085 0.00041 -0.00028 0.00004 0.00011 0.00011 0.00012 0.00011 0.00044 0.00044 0.00044 0.00044 -0.00185 0.00037 0.00040 0.00038 0.00039 -0.00057 -0.00058 -0.00058 -0.00058 0.00014 0.00014 -0.00085 0.00014 0.00014 -0.00085 0.00001 -0.00015 -0.00016 -0.00016 -0.00015 0.00001 0.00082 0.00078 -0.00160 0.00081 0.00079 -0.00160 -0.00060 -0.00012 0.00072 -0.00060 -0.00012 0.00072 -0.00060 -0.00012 0.00072 -0.00060 -0.00012 0.00072 -0.00159 0.00078 0.00081 -0.00159 0.00081 0.00079 -0.00038 -0.00050 0.00088 -0.00039 -0.00048 0.00088 -0.00040 -0.00048 0.00088 -0.00039 -0.00049 0.00088 -0.00028 0.00004 0.00006 0.00033 0.00036 -0.00050 0.00006 0.00005 -0.00029 -0.00050 0.00036 0.00033 -0.00123 -0.00009 -0.00008 0.00106 -0.00044 0.00053 -0.00155 -0.00057 0.00042 -0.00053 0.00153 0.00057 -0.00042 0.00051 -0.00152 -0.00058 0.00046 -0.00052 0.00155 0.00057 -0.00021 0.00128 -0.00119 0.00030 -0.00017 0.00125 -0.00111 0.00032 0.00016 -0.00126 0.00112 -0.00031 0.00021 -0.00129 0.00119 -0.00030 -0.00141 0.00002 -0.00103 0.00040 0.00148 -0.00002 0.00110 -0.00040 0.00033 0.00059 0.00003 0.00073 0.00098 0.00042 -0.00148 0.00001 -0.00110 0.00040 0.00141 -0.00002 0.00103 -0.00040 -0.00036 -0.00092 -0.00066 0.00004 -0.00053 -0.00027 2.63509 2.63509 2.63521 2.63521 2.64198 2.64197 2.64196 2.64197 2.81556 2.66439 2.66438 2.66438 2.66440 2.65851 2.65851 2.65846 2.65846 2.66662 2.66665 2.85637 2.66666 2.66662 2.85637 2.08988 2.08120 2.08121 2.08123 2.08118 2.08988 2.12187 2.12174 2.03957 2.12177 2.12184 2.03957 2.08091 2.08373 2.11855 2.08090 2.08370 2.11858 2.08083 2.08369 2.11866 2.08084 2.08372 2.11863 2.02473 2.12930 2.12913 2.02473 2.12910 2.12934 2.07357 2.07723 2.13239 2.07363 2.07715 2.13241 2.07360 2.07712 2.13247 2.07353 2.07720 2.13245 1.93057 1.93473 1.93454 1.87769 1.87767 1.90682 1.93456 1.93472 1.93056 1.90682 1.87764 1.87772 1.57063 -1.57112 -1.57088 1.57055 -0.00172 3.14082 3.13980 -0.00085 0.00125 -3.14101 -3.14026 0.00066 -0.00145 3.14075 3.14030 -0.00069 0.00192 -3.14055 -3.13982 0.00089 -0.00028 -3.14134 3.14036 -0.00070 -0.00052 3.14110 3.14046 -0.00110 0.00046 -3.14117 -3.14046 0.00109 0.00029 3.14139 -3.14042 0.00068 3.13902 -0.00253 -0.00931 3.13233 -3.13872 0.00234 0.00961 -3.13252 -1.56596 0.51539 2.63602 1.56850 -2.63333 -0.51270 3.13874 -0.00236 -0.00962 3.13246 -3.13900 0.00257 0.00936 -3.13226 0.51369 2.63433 -1.56749 -2.63507 -0.51444 1.56694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000507 0.000104 0.002808 0.001095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.812257e-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 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 14 15 15 15 16 16 16 21 21 21 22 22 22 11 12 13 14 17 18 19 20 10 11 13 12 14 19 20 17 18 17 19 21 18 20 22 23 24 25 26 27 28 1.3944 1.3944 1.3944 1.3944 1.3978 1.3978 1.3978 1.3978 1.4909 1.4097 1.4097 1.4097 1.4097 1.4071 1.4071 1.4071 1.4071 1.411 1.4111 1.512 1.4111 1.411 1.512 1.1059 1.1014 1.1014 1.1014 1.1014 1.1059 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 10 11 9 9 12 1 1 9 2 2 10 3 3 9 4 4 10 17 17 19 18 18 20 5 5 13 6 6 14 7 7 11 8 8 12 15 15 15 23 23 24 16 16 16 26 26 27 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 13 13 12 14 14 9 19 19 10 20 20 9 17 17 10 18 18 19 21 21 20 22 22 13 15 15 14 16 16 11 15 15 12 16 16 23 24 25 24 25 25 26 27 28 27 28 28 121.5272 121.5221 116.9507 121.5223 121.527 116.9506 119.2615 119.3957 121.3428 119.2609 119.3944 121.3447 119.257 119.3938 121.3491 119.2576 119.3951 121.3473 116.0996 121.9552 121.9439 116.0994 121.9421 121.9571 118.8287 119.0448 122.1265 118.8326 119.0396 122.1278 118.831 119.0378 122.1311 118.8269 119.0431 122.13 110.6298 110.8492 110.8374 107.5652 107.5619 109.2813 110.839 110.8483 110.6295 109.2812 107.5601 107.5667 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 1 1 9 9 2 2 10 10 3 3 9 9 4 4 10 10 19 19 21 21 17 17 21 21 17 17 17 19 19 19 20 20 22 22 18 18 22 22 18 18 18 20 20 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 22 12 14 12 14 1 19 1 19 3 17 3 17 2 20 2 20 4 18 4 18 7 15 7 15 8 16 8 16 5 15 5 15 6 16 6 16 5 13 5 13 7 11 7 11 23 24 25 23 24 25 6 14 6 14 8 12 8 12 26 27 28 26 27 90.061 -90.0135 -90.0004 89.9251 -0.0731 179.9255 179.9857 -0.0157 0.0475 -179.9365 -180.0113 0.0047 -0.0587 179.9227 180.0126 -0.006 0.0837 -179.9107 -179.9876 0.018 -0.004 -180.059 179.9974 -0.0576 -0.0198 179.9 179.9988 -0.0814 0.0172 -179.9036 -179.9988 0.0804 0.0047 180.0623 -180.0009 0.0567 179.9333 -0.1461 -0.4741 179.4465 -179.9202 0.1349 0.4872 -179.4577 -89.742 29.496 151.0316 89.8268 -150.9351 -29.3996 179.9215 -0.1362 -0.4879 179.4544 -179.932 0.1483 0.4775 -179.4422 29.4526 150.9884 -89.7724 -150.9807 -29.4449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1370255999998 AuxInfo=1/0/N:21,22,15,16,9,10,17,19,18,20,13,11,14,12,5,7,6,8,3,1,4,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28FFFFFFFFC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s9;s4s10;;;s5s13s15;s6s14s16;s7s11s15;s8s12s16;s15;s16;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.717269 0.000000 4.708722 3.713300 0.000000 3.713284 4.708723 3.709226 0.000000 5.429898 5.469233 2.687569 5.462701 0.000000 5.469220 5.429892 5.462728 2.687598 7.769812 0.000000 2.687584 5.471942 5.429889 5.465473 4.727540 7.774404 0.000000 5.471909 2.687555 5.465490 5.429895 7.774398 4.727540 7.778936 0.000000 2.355978 2.822480 2.355969 2.822558 3.645010 4.858215 3.645015 4.858145 0.000000 2.822469 2.355975 2.822568 2.355972 4.858207 3.645019 4.858152 3.645007 1.469698 0.000000 1.327960 3.499029 3.609336 3.498278 4.101985 5.642945 2.348916 5.643383 1.404665 2.509576 0.000000 3.499013 1.327959 3.498292 3.609332 5.642943 4.101979 5.643396 2.348910 2.509576 1.404657 3.394681 0.000000 3.609336 3.496891 1.327964 3.496093 2.348909 5.639754 4.101972 5.640227 1.404659 2.509637 2.392118 3.394308 0.000000 3.496877 3.609341 3.496109 1.327964 5.639745 2.348915 5.640228 4.101978 2.509639 1.404669 3.394306 2.392119 3.393908 0.000000 3.656931 5.024564 3.656927 5.030335 2.366405 7.513240 2.366392 7.509330 2.885313 4.355009 2.459216 5.228745 2.459207 5.231583 0.000000 5.024540 3.656920 5.030359 3.656939 7.513236 2.366397 7.509333 2.366400 4.355010 2.885314 5.228740 2.459212 5.231587 2.459212 7.240317 0.000000 4.099053 4.541293 2.357867 4.541368 1.331236 6.910107 3.613827 6.910030 2.450086 3.801594 2.771271 4.662654 1.403006 4.662710 1.407607 6.604507 0.000000 4.541263 4.099046 4.541381 2.357866 6.910090 1.331236 6.910019 3.613840 3.801585 2.450082 4.662639 2.771265 4.662702 1.402995 6.604492 1.407619 5.991648 0.000000 2.357870 4.542935 4.099044 4.543047 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9.237127 2.715555 8.646515 3.416577 8.512072 1.101401 10.740004 1.780818 0.000000 5.003199 6.696553 5.807721 7.034875 3.893041 9.604969 2.540504 9.359706 4.906088 6.372025 4.101539 7.121068 4.598154 7.281400 2.164239 9.237799 3.416846 8.646569 2.714771 8.512473 1.101414 10.742920 1.780792 1.796481 0.000000 6.697014 5.807562 7.034530 5.003475 9.604152 2.540958 9.359619 3.892762 6.372089 4.906133 7.121149 4.598132 7.281112 4.101660 9.236979 2.164265 8.646032 2.714977 8.512227 3.416724 10.739880 1.101422 11.084718 11.259732 11.182518 0.000000 6.697130 5.004011 7.034943 5.807548 9.604967 3.892431 9.360369 2.541637 6.372369 4.906400 7.121556 4.102108 7.281588 4.598176 9.238131 2.164361 8.646762 3.416714 8.512950 2.715370 10.743226 1.101394 11.254974 11.182936 11.105414 1.796480 0.000000 7.222098 5.413577 6.474546 5.413444 9.196912 3.287775 9.737936 3.288411 6.362174 4.898293 7.365882 4.350771 7.012128 4.350566 9.225346 2.165028 8.418910 3.083480 8.714685 3.083808 10.728707 1.105911 11.157145 11.084673 11.254514 1.780779 1.780831 0.000000 0.4887197 0.1583415 0.1583346 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= 222 222 222 222 222 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 10440 NPrTT= 55758 LenC2= 8720 LenP2D= 28318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.91D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1334.18543677712 -1334.23395550354 -0.048518726413 -1334.36184793371 -0.127892430176 -1334.36447309699 -0.002625163277 -1334.36909020856 -0.004617111573 -1334.37008803324 -0.000997824672 -1334.37013414766 -0.000046114423 -1334.37013547624 -0.000001328579 -1334.36988875874 0.000246717500 -1334.36988906856 -0.000000309824 -1334.36988897675 0.000000091815 -1334.36988909947 -0.000000122728 -1334.36988910133 -0.000000001859 -1334.36988910183 -0.000000000498 -1334.36988910184 -0.000000000005 -1334.36988910 15 1.330051703005e+03 -6.934781908503e+03 2.377055216515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37183468e-06 -1.93823813e-02 6.67443194e-04 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 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.026139229 0.035989476 0.034033742 0.026139170 0.033852594 -0.036160921 -0.026248167 -0.036140270 -0.033832403 0.026248227 -0.034014916 0.035967854 0.026976059 -0.035046192 -0.033139429 -0.026981877 -0.032962474 0.035193471 0.027064841 0.035153812 0.032924607 -0.027059296 0.033103202 -0.035005883 0.011221694 0.000023564 -0.000128068 -0.011222722 0.000026717 0.000129859 0.019300102 -0.030312254 -0.028462979 -0.019302948 -0.028499293 0.030277278 0.019425684 0.030280222 0.028501910 -0.019421898 0.028467607 -0.030315570 -0.011938660 0.001009391 -0.001063933 0.011938795 0.001077562 0.000994895 -0.019696957 0.030415549 0.028036741 0.019693324 0.028616456 -0.029860278 -0.019767343 -0.029836280 -0.028593001 0.019771261 -0.028015500 0.030390708 0.017569034 0.000746078 -0.000822515 -0.017569162 0.000803198 0.000766755 0.001386105 -0.001360690 0.001435660 -0.002807835 -0.002778493 -0.001675151 -0.002802608 0.001853499 0.002693896 0.002803744 -0.002690395 0.001850537 0.002806830 0.001678339 -0.002782191 -0.001386168 -0.001440510 -0.001355589 0.036160921 0.022579071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1334.39792002924 -1334.39799880353 -0.000078774290 -1334.39798849821 0.000010305323 -1334.39800801730 -0.000019519096 -1334.39800841806 -0.000000400756 -1334.39800850710 -0.000000089036 -1334.39800851437 -0.000000007271 -1334.39800851449 -0.000000000121 -1334.39800851449 0.000000000001 -1334.39800851452 -0.000000000031 -1334.39800851 10 1.328527153916e+03 -6.872597189440e+03 2.346923224876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.313571 -24.313570 -24.313515 -24.313513 -24.311133 -24.311126 -24.311114 -24.311107 -10.036708 -10.036702 -10.036694 -10.036680 -10.031664 -10.031659 -10.031656 -10.031645 -9.983399 -9.983248 -9.976755 -9.976747 -9.925878 -9.925876 -1.151193 -1.150073 -1.149780 -1.149780 -1.138201 -1.137582 -1.137477 -1.137475 -0.857685 -0.842968 -0.782640 -0.747169 -0.725683 -0.725683 -0.694715 -0.658217 -0.608656 -0.604560 -0.604558 -0.588809 -0.541759 -0.534193 -0.534190 -0.517285 -0.511623 -0.507416 -0.490186 -0.490186 -0.466313 -0.466311 -0.454133 -0.454129 -0.445423 -0.433093 -0.429430 -0.413143 -0.413123 -0.410120 -0.409650 -0.401473 -0.398603 -0.387963 -0.387905 -0.375999 -0.375471 -0.371990 -0.371990 -0.360138 -0.360138 -0.355923 -0.347489 -0.347488 -0.346208 -0.324598 -0.324591 -0.262600 -0.262594 -0.247559 -0.247095 -0.087069 -0.087061 -0.074191 -0.068258 -0.049480 -0.029546 0.003107 0.003108 0.040568 0.044262 0.056570 0.056609 0.094867 0.099131 0.110535 0.110548 0.121693 0.125597 0.142662 0.142804 0.161846 0.164213 0.179634 0.180151 0.204212 0.204229 0.207018 0.215545 0.215632 0.221082 0.221208 0.230474 0.230492 0.235778 0.256770 0.256883 0.280415 0.280954 0.303071 0.310148 0.317731 0.322562 0.323288 0.333604 0.334306 0.348301 0.350134 0.357676 0.367662 0.368389 0.381468 0.382364 0.385163 0.385282 0.394793 0.397747 0.399235 0.418497 0.424057 0.426285 0.459469 0.464499 0.506001 0.506401 0.523143 0.523708 0.534284 0.544341 0.544491 0.547768 0.558124 0.559686 0.614920 0.638647 0.661217 0.727418 0.763625 0.794202 0.794537 0.819227 0.837066 0.837215 0.855866 0.860816 0.861184 0.864754 0.874788 0.890697 0.903725 0.905878 0.950769 0.963971 0.966585 0.970294 0.978199 0.980884 0.985543 0.986160 0.988997 1.012001 1.020047 1.020098 1.046027 1.052384 1.057137 1.057482 1.072339 1.073920 1.095741 1.095848 1.099779 1.158380 1.160284 1.182121 1.192106 1.202356 1.210616 1.264426 1.292179 1.299655 1.299722 1.791795 1.863142 1.892452 1.910678 1.910692 1.968684 1.995613 1.995641 22.169169 22.353423 22.461870 22.461878 22.498959 22.534196 22.570671 22.588220 22.588221 22.607564 22.618266 22.635594 22.731588 22.734309 52.910095 52.939663 52.946538 52.959528 52.959538 52.974864 52.993572 52.993583 37.167108 37.167436 37.167109 37.167462 37.167520 37.167510 37.167549 37.167539 15.954891 15.955021 15.954915 15.956660 15.954899 15.955285 15.955094 15.956539 15.953127 15.952714 15.953912 15.954739 15.955756 15.955987 3.566633 3.587617 3.595545 3.595531 3.731605 3.748257 3.749363 3.749354 1.714463 1.695446 1.741196 1.712222 2.207175 2.207175 1.486023 1.667068 1.765158 2.268807 2.268835 1.993604 2.393384 1.545500 1.545514 2.473763 2.920115 2.854566 2.734063 2.734059 2.145356 2.145353 2.058015 2.058088 2.021144 2.351020 2.406677 2.231120 2.232603 1.856356 1.805402 2.940948 3.001565 1.825846 1.820798 3.244787 3.257079 1.375582 1.375532 3.225761 3.225762 2.777985 2.916188 2.916208 2.727855 2.293776 2.293852 1.663236 1.663258 2.202577 2.243037 1.768603 1.768657 2.092086 2.100811 2.944243 2.902835 2.799668 2.799654 2.938177 3.004829 2.249997 2.253154 1.747918 1.578600 3.033496 3.033175 1.019693 1.048443 1.387151 1.387277 1.266705 1.157236 1.603987 1.639106 1.526309 1.525293 2.853095 1.252164 1.246086 1.193443 1.191459 1.717978 1.717925 2.253075 1.614499 1.610394 2.316480 1.374195 2.662769 1.949254 1.361746 2.026286 2.079600 2.059102 2.130902 2.670530 2.428247 2.664826 1.989428 1.926680 1.878089 1.916347 2.035394 2.174357 1.494262 1.792383 1.672892 2.434815 1.676205 1.857200 2.370102 1.556910 1.869001 1.924576 1.966752 1.974712 3.617867 3.397986 3.372143 3.014179 2.007674 2.393175 2.649142 2.559875 2.286523 2.272817 2.791333 2.298815 2.304933 3.355585 3.070783 3.073201 3.341798 3.098035 3.093573 3.035048 3.128837 3.073684 3.092008 3.368630 3.162910 3.152596 3.424880 3.035739 3.069323 3.124441 3.010118 3.070517 3.050815 3.024062 3.090071 3.091470 2.958714 2.824613 3.205233 3.189819 2.643502 2.635642 3.257802 3.255628 3.083398 3.123148 3.018228 3.118046 3.124492 3.108070 2.995162 2.657738 3.197603 3.568442 3.569484 6.326152 6.360795 6.398454 6.439637 6.439648 6.480234 6.500274 6.500289 57.405253 57.400340 57.405650 57.405649 57.412707 57.413840 57.407861 57.395791 57.395795 57.391041 57.388928 57.390630 57.382185 57.392802 135.441218 135.437376 135.436393 135.435085 135.435084 135.431048 135.428622 135.428621 1.328527153916D+03 PT1078.100S Wed Mar 7 02:48:07 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F F F F F F F C C C C C C C C C C C C C C H H H H H H -0.126074 -0.126073 -0.126149 -0.126151 -0.138593 -0.138598 -0.138555 -0.138550 -0.012989 -0.012990 0.115471 0.115478 0.115448 0.115440 0.194294 0.194294 0.073249 0.073455 0.073313 0.073109 -0.791721 -0.791721 0.254404 0.253948 0.253955 0.253928 0.253974 0.254404 0.00000 -24.31113 -24.31111 -24.31111 -10.03671 -10.03670 -10.03669 -10.03668 -10.03166 -10.03166 -10.03166 -10.03164 -9.98340 -9.98325 -9.97676 -9.97675 -9.92588 -9.92588 -1.15119 -1.15007 -1.14978 -1.14978 -1.13820 -1.13758 -1.13748 -1.13748 -0.85769 -0.84297 -0.78264 -0.74717 -0.72568 -0.72568 -0.69471 -0.65822 -0.60866 -0.60456 -0.60456 -0.58881 -0.54176 -0.53419 -0.53419 -0.51728 -0.51162 -0.50742 -0.49019 -0.49019 -0.46631 -0.46631 -0.45413 -0.45413 -0.44542 -0.43309 -0.42943 -0.41314 -0.41312 -0.41012 -0.40965 -0.40147 -0.39860 -0.38796 -0.38791 -0.37600 -0.37547 -0.37199 -0.37199 -0.36014 -0.36014 -0.35592 -0.34749 -0.34749 -0.34621 -0.32460 -0.32459 -0.26260 -0.26259 -0.24756 -0.24710 -0.08707 -0.08706 -0.07419 -0.06826 -0.04948 -0.02955 0.00311 0.00311 0.04057 0.04426 0.05657 0.05661 0.09487 0.09913 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6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13100 0.86128 1.02973 0.91508 1.34768 1.27588 1.28990 0.44645 0.42137 0.42951 1.13100 0.86128 1.02973 0.91508 1.34763 1.29022 1.27562 0.44643 0.42967 0.42124 1.13100 0.86128 1.02971 0.91508 1.34644 1.27621 1.29082 0.44598 0.42154 0.42998 1.13100 0.86128 1.02971 0.91508 1.34649 1.29045 1.27654 0.44600 0.42979 0.42170 1.13100 0.86130 1.02877 0.91638 1.34757 1.27565 1.29045 0.44952 0.42733 0.43359 1.13100 0.86130 1.02876 0.91638 1.34749 1.28989 1.27630 0.44949 0.43557 0.42539 1.13100 0.86130 1.02877 0.91638 1.34634 1.27685 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1.17438 0.81391 0.76556 0.35329 0.88120 0.82616 0.81836 0.07275 0.11257 0.10362 1.17416 0.81435 0.72257 0.73483 0.83676 0.95340 0.95206 0.12094 0.22773 0.22751 1.17416 0.81435 0.72257 0.73484 0.83676 0.95206 0.95340 0.12094 0.22752 0.22772 0.50317 0.24153 0.50578 0.24054 0.50578 0.24052 0.50577 0.24055 0.50578 0.24051 0.50317 0.24153 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F F F F F F F C C C C C C C C C C C C C C H H H H H H -0.147883 -0.147886 -0.148044 -0.148042 -0.161559 -0.161571 -0.161530 -0.161519 0.031134 0.031135 0.115595 0.115652 0.115301 0.115243 0.201962 0.201962 0.078356 0.078442 0.078281 0.078197 -0.764308 -0.764308 0.255304 0.253684 0.253708 0.253680 0.253712 0.255303 0.00000 1.89631452e-06 -3.58290023e-02 1.04518558e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0911 0.0027 0.0911 -94.5674 -131.6680 -131.6653 0.0115 0.3716 0.0001 24.7329 -12.3678 -12.3651 0.0115 0.3716 0.0001 0.0004 -0.7317 0.1354 -1.9518 -2.8460 0.0723 1.9517 -1.6595 -0.0817 -31.8502 -5446.2329 -1040.9770 -1040.6661 0.2952 11.4871 0.6508 -3.5039 -3.0329 3.5138 -1293.9004 -1293.9229 -384.9530 -0.0021 7.5663 -0.5592 0 -1334.3980085 5.322E-9 2.602E-4 18.388288,-9.1951415,-9.1931465,0.0085542,0.2762622,0.0000842 C01 [X(C14H6F8)] 0.0000019 -0.035829 0.0010452 @ 0.000015594 -0.000058626 -0.000075930 -0.000015429 -0.000038287 0.000092778 0.000016505 0.000092783 0.000038034 -0.000016725 0.000076076 -0.000058295 0.000044817 -0.000007304 -0.000072149 -0.000043878 -0.000016925 0.000060438 0.000043576 0.000062723 0.000019372 -0.000044502 0.000074651 -0.000009576 -0.001125245 -0.000015432 0.000047645 0.001125294 -0.000023873 -0.000042844 0.000449215 0.000061351 0.000067452 -0.000450168 0.000067209 -0.000063444 0.000456495 -0.000069806 -0.000069848 -0.000455543 -0.000073125 0.000064921 0.000744563 0.000011152 -0.000009447 -0.000744764 0.000008666 0.000011866 -0.000444475 0.000110243 0.000166609 0.000442315 0.000098480 -0.000178214 -0.000440543 -0.000178299 -0.000099026 0.000442766 -0.000166520 0.000111154 -0.000275444 -0.000032109 0.000041318 0.000275807 -0.000039600 -0.000033053 -0.000007790 -0.000024356 0.000011424 0.000008429 0.000061033 0.000005697 0.000007231 -0.000014071 -0.000045555 -0.000007377 0.000047854 -0.000015516 -0.000008473 -0.000003687 0.000059358 0.000007751 -0.000010199 -0.000025166 320.1370255999998 AuxInfo=1/0/N:21,22,15,16,9,10,17,19,18,20,13,11,14,12,5,7,6,8,3,1,4,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28FFFFFFFFC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s9;s4s10;;;s5s13s15;s6s14s16;s7s11s15;s8s12s16;s15;s16;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000262911 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H6F8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.1370255999998 0 1 AuxInfo=1/0/N:21,22,15,16,9,10,17,19,18,20,13,11,14,12,5,7,6,8,3,1,4,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28FFFFFFFFC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s9;s4s10;;;s5s13s15;s6s14s16;s7s11s15;s8s12s16;s15;s16;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22166.inp" -scrdir="/scratch/" chk=000262911-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 000262911 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 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001126 0.000260 0.003841 0.001604 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.344768e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1862.7488096608 232 552 232 81 81 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1370255999998 AuxInfo=1/0/N:21,22,15,16,9,10,17,19,18,20,13,11,14,12,5,7,6,8,3,1,4,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28FFFFFFFFC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s9;s4s10;;;s5s13s15;s6s14s16;s7s11s15;s8s12s16;s15;s16;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.777811 0.000000 4.837378 3.777964 0.000000 3.778222 4.837378 3.777609 0.000000 5.573104 5.550552 2.765558 5.548401 0.000000 5.551455 5.573065 5.547750 2.765664 7.911329 0.000000 2.765629 5.550772 5.573039 5.548506 4.839527 7.913734 0.000000 5.550747 2.765518 5.548273 5.573076 7.912985 4.839527 7.914973 0.000000 2.419355 2.871289 2.419341 2.871354 3.717448 4.945471 3.717436 4.945353 0.000000 2.871418 2.419341 2.871225 2.419356 4.945355 3.717469 4.945472 3.717411 1.490911 0.000000 1.394371 3.537814 3.683799 3.537025 4.178813 5.727965 2.414737 5.728194 1.409737 2.531450 0.000000 3.537810 1.394372 3.536897 3.683801 5.727507 4.178774 5.728238 2.414691 2.531382 1.409728 3.418045 0.000000 3.683771 3.537735 1.394435 3.536909 2.414703 5.726339 4.178686 5.726933 1.409722 2.531375 2.403350 3.417518 0.000000 3.538227 3.683768 3.536548 1.394434 5.726397 2.414746 5.727295 4.178722 2.531444 1.409731 3.417761 2.403349 3.417030 0.000000 3.726139 5.056624 3.726117 5.052500 2.420785 7.598112 2.420701 7.600748 2.890910 4.381820 2.466402 5.259039 2.466315 5.257110 0.000000 5.057119 3.726102 5.052007 3.726156 7.597717 2.420734 7.601148 2.420752 4.381822 2.890912 5.259272 2.466373 5.256880 2.466347 7.272729 0.000000 4.175416 4.573890 2.418772 4.571876 1.397845 6.997603 3.679987 6.998957 2.455859 3.827207 2.781241 4.690041 1.407107 4.689035 1.411041 6.634009 0.000000 4.574611 4.175380 4.571229 2.418786 6.997386 1.397841 6.999498 3.680033 3.827237 2.455842 4.690376 2.781204 4.688851 1.407105 6.634181 1.411061 6.021308 0.000000 2.418757 4.574049 4.175363 4.571820 3.680056 6.998841 1.397832 7.000058 2.455812 3.827229 1.407127 4.690463 2.781124 4.689487 1.411057 6.635890 2.394574 6.022435 0.000000 4.574158 2.418743 4.571633 4.175398 6.998389 3.680007 7.000190 1.397836 3.827198 2.455829 4.690522 1.407129 4.689275 2.781159 6.635715 1.411038 6.022149 2.394572 6.023151 0.000000 4.973959 6.429846 4.974105 6.416221 2.890565 9.040700 2.890176 9.050265 4.402854 5.893756 3.857683 6.742062 3.857709 6.735653 1.511973 8.784656 2.556441 8.123983 2.556315 8.129292 0.000000 6.430440 4.974095 6.415625 4.973970 9.040202 2.890182 9.050764 2.890561 5.893756 4.402855 6.742339 3.857768 6.735375 3.857625 8.784653 1.511972 8.123760 2.556296 8.129512 2.556461 10.296574 0.000000 5.413904 7.221609 5.413199 6.475286 3.287694 9.197637 3.288495 9.737618 4.898332 6.362271 4.350915 7.365726 4.350479 7.012545 2.165032 9.225539 3.083425 8.419318 3.083885 8.714627 1.105910 10.728891 0.000000 5.807348 6.696250 5.004238 7.035696 2.542078 9.604987 3.892144 9.359045 4.906399 6.372334 4.598122 7.120938 4.102192 7.281741 2.164378 9.237128 2.715555 8.646515 3.416578 8.512072 1.101402 10.740005 1.780819 0.000000 5.003199 6.696553 5.807720 7.034874 3.893041 9.604969 2.540504 9.359705 4.906087 6.372025 4.101539 7.121068 4.598153 7.281400 2.164239 9.237799 3.416845 8.646569 2.714772 8.512473 1.101415 10.742919 1.780792 1.796481 0.000000 6.697014 5.807562 7.034531 5.003475 9.604152 2.540958 9.359619 3.892762 6.372089 4.906133 7.121148 4.598132 7.281112 4.101660 9.236979 2.164265 8.646032 2.714977 8.512227 3.416724 10.739880 1.101422 11.084718 11.259733 11.182518 0.000000 6.697130 5.004011 7.034943 5.807549 9.604967 3.892431 9.360369 2.541637 6.372370 4.906400 7.121556 4.102108 7.281589 4.598176 9.238131 2.164360 8.646762 3.416714 8.512950 2.715371 10.743226 1.101394 11.254974 11.182937 11.105414 1.796480 0.000000 7.222097 5.413576 6.474545 5.413445 9.196911 3.287775 9.737936 3.288410 6.362173 4.898293 7.365881 4.350771 7.012127 4.350566 9.225345 2.165027 8.418910 3.083480 8.714684 3.083807 10.728706 1.105911 11.157145 11.084673 11.254514 1.780779 1.780831 0.000000 C14H6F8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1370255999998 AuxInfo=1/0/N:21,22,15,16,9,10,17,19,18,20,13,11,14,12,5,7,6,8,3,1,4,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28FFFFFFFFC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s9;s4s10;;;s5s13s15;s6s14s16;s7s11s15;s8s12s16;s15;s16;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4887197 0.1583415 0.1583346 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= 10440 NPrTT= 55758 LenC2= 8720 LenP2D= 28318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.91D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1334.21893014721 -1334.25312073306 -0.034190585853 -1334.38555255106 -0.132431817999 -1334.38872975716 -0.003177206096 -1334.39717571178 -0.008445954628 -1334.39803511486 -0.000859403075 -1334.39813695682 -0.000101841966 -1334.39814337354 -0.000006416713 -1334.39801666778 0.000126705755 -1334.39801697909 -0.000000311308 -1334.39801687711 0.000000101983 -1334.39801701461 -0.000000137502 -1334.39801701670 -0.000000002092 -1334.39801701724 -0.000000000534 -1334.39801701727 -0.000000000039 -1334.39801701730 -0.000000000024 -1334.39801702 16 1.328527108803e+03 -6.872597101880e+03 2.346923166400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 939524096 MDV= 574070953 LenX= 574070953 LenY= 574016688 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= 27028 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603156. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.41D-14 1.15D-09 XBig12= 3.95D+02 9.07D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.41D-14 1.15D-09 XBig12= 9.83D+01 2.28D+00. 84 vectors produced by pass 2 Test12= 1.41D-14 1.15D-09 XBig12= 5.78D-01 9.20D-02. 84 vectors produced by pass 3 Test12= 1.41D-14 1.15D-09 XBig12= 7.42D-04 4.11D-03. 77 vectors produced by pass 4 Test12= 1.41D-14 1.15D-09 XBig12= 3.19D-07 5.71D-05. 22 vectors produced by pass 5 Test12= 1.41D-14 1.15D-09 XBig12= 4.09D-11 6.71D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.15D-09 XBig12= 1.24D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 438 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.785 0.004 118.891 1.146 0.000 118.876 373.607 0.013 249.788 2.284 0.000 249.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2050.900S Wed Mar 7 02:56:49 2018 -24.31357 -24.31357 -24.31352 -24.31351 -24.31113 -24.31113 -24.31111 -24.31111 -10.03671 -10.03670 -10.03669 -10.03668 -10.03167 -10.03166 -10.03166 -10.03165 -9.98340 -9.98325 -9.97676 -9.97675 -9.92588 -9.92588 -1.15119 -1.15007 -1.14978 -1.14978 -1.13820 -1.13758 -1.13748 -1.13748 -0.85769 -0.84297 -0.78264 -0.74717 -0.72568 -0.72568 -0.69472 -0.65822 -0.60866 -0.60456 -0.60456 -0.58881 -0.54176 -0.53419 -0.53419 -0.51729 -0.51162 -0.50742 -0.49019 -0.49019 -0.46631 -0.46631 -0.45413 -0.45413 -0.44542 -0.43309 -0.42943 -0.41314 -0.41312 -0.41012 -0.40965 -0.40147 -0.39860 -0.38796 -0.38791 -0.37600 -0.37547 -0.37199 -0.37199 -0.36014 -0.36014 -0.35592 -0.34749 -0.34749 -0.34621 -0.32460 -0.32459 -0.26260 -0.26259 -0.24756 -0.24709 -0.08707 -0.08706 -0.07419 -0.06826 -0.04948 -0.02955 0.00311 0.00311 0.04057 0.04426 0.05657 0.05661 0.09487 0.09913 0.11053 0.11055 0.12169 0.12560 0.14266 0.14280 0.16184 0.16421 0.17963 0.18014 0.20421 0.20423 0.20702 0.21554 0.21563 0.22108 0.22121 0.23047 0.23049 0.23578 0.25676 0.25688 0.28041 0.28096 0.30307 0.31014 0.31773 0.32256 0.32328 0.33360 0.33430 0.34830 0.35014 0.35768 0.36767 0.36838 0.38146 0.38236 0.38515 0.38528 0.39479 0.39774 0.39923 0.41850 0.42406 0.42629 0.45947 0.46450 0.50600 0.50640 0.52314 0.52371 0.53428 0.54434 0.54449 0.54777 0.55812 0.55969 0.61492 0.63864 0.66121 0.72742 0.76363 0.79420 0.79453 0.81923 0.83707 0.83722 0.85587 0.86082 0.86118 0.86475 0.87479 0.89070 0.90372 0.90588 0.95077 0.96397 0.96659 0.97029 0.97820 0.98088 0.98555 0.98616 0.98900 1.01200 1.02005 1.02010 1.04602 1.05238 1.05714 1.05748 1.07234 1.07392 1.09574 1.09585 1.09978 1.15838 1.16028 1.18212 1.19211 1.20236 1.21061 1.26443 1.29218 1.29965 1.29972 1.79179 1.86314 1.89245 1.91068 1.91069 1.96868 1.99561 1.99564 22.16917 22.35342 22.46187 22.46188 22.49896 22.53419 22.57067 22.58822 22.58822 22.60756 22.61827 22.63559 22.73159 22.73431 52.91009 52.93966 52.94654 52.95953 52.95954 52.97486 52.99357 52.99358 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F F F F F F F C C C C C C C C C C C C C C H H H H H H -0.147883 -0.147885 -0.148044 -0.148042 -0.161563 -0.161568 -0.161528 -0.161522 0.031103 0.031104 0.115609 0.115668 0.115318 0.115258 0.201923 0.201923 0.078389 0.078439 0.078280 0.078233 -0.764307 -0.764308 0.255306 0.253682 0.253713 0.253685 0.253710 0.255307 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 18 19 20 21 22 F F F F F F F F C C C C C C C C C C C C C C -0.147883 -0.147885 -0.148044 -0.148042 -0.161563 -0.161568 -0.161528 -0.161522 0.031103 0.031104 0.115609 0.115668 0.115318 0.115258 0.201923 0.201923 0.078389 0.078439 0.078280 0.078233 -0.001606 -0.001606 0.00000 7.48288377e-07 -3.58403230e-02 -1.18256539e-05 2.28785272e+02 3.62279651e-03 1.18891010e+02 1.14636249e+00 1.09974717e-04 1.18875856e+02 -18.4430 -0.0008 -0.0004 0.0006 6.9706 7.3601 10.2045 42.1280 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