Gaussian 09 GINC-KIMIK2025 CBGUSER 000242747 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.11681279999982 0 1 AuxInfo=1/0/N:12,13,15,16,11,8,10,14,9,17,18,1,2,3,4,7,6,5/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.1/rA:29FFFFOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s5;s7;;s9s10;s8;s8;s1s9;s10;s14s15;s5s6s7;s2s3s4s10;s8;s11;s12;s12;s12;s13;s13;s13;s15;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1650.inp" -scrdir="/scratch/" chk=000242747.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 000242747 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 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 0 2 0 0 0 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 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 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 16 14 18 18 18 8 17 17 9 17 28 12 13 19 11 14 11 15 18 20 21 22 23 24 25 26 16 16 27 29 1.3345 1.3439 1.3437 1.3436 1.494 1.3717 1.2124 1.4217 1.4066 1.0254 1.5154 1.5168 1.1128 1.4063 1.4191 1.4009 1.399 1.5077 1.1029 1.0965 1.1013 1.0975 1.0966 1.0986 1.0989 1.3922 1.3987 1.0916 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 8 9 9 17 5 5 5 12 12 13 7 7 11 11 11 15 9 9 10 8 8 8 21 21 22 8 8 8 24 24 25 1 1 9 10 10 16 14 14 15 5 5 6 2 2 2 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 17 28 28 12 13 19 13 19 19 11 14 14 15 18 18 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 9 16 16 16 27 27 15 29 29 6 7 7 3 4 10 4 10 10 116.7207 124.2164 118.5096 117.2702 107.976 101.484 106.6233 114.6352 112.2176 112.8887 122.4906 120.0073 117.502 121.2674 117.9094 120.8232 120.159 119.4569 120.3841 111.5747 111.1335 111.9527 107.2721 107.5052 107.1526 111.1944 111.4037 111.6979 107.9634 107.7018 106.659 119.7801 117.8021 122.4179 119.5377 121.4428 119.0195 119.116 120.6169 120.2671 124.9149 106.901 128.1831 103.4608 103.4707 116.0976 104.0613 114.1366 114.1439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 8 8 17 17 28 28 9 9 28 28 5 5 5 13 13 13 19 19 19 5 5 5 12 12 12 19 19 19 7 7 14 14 7 7 11 11 15 15 18 18 11 11 18 18 11 11 11 15 15 15 1 1 9 9 10 10 27 27 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 8 8 8 17 17 9 9 9 9 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 16 12 13 19 6 7 11 14 11 14 5 6 5 6 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 20 10 20 1 16 1 16 9 20 9 20 16 27 16 27 2 3 4 2 3 4 15 29 15 29 14 29 14 29 75.853 -163.2764 -44.9266 2.2781 -178.0707 -0.4892 179.6236 -179.7574 0.3554 -178.8889 0.7473 0.3877 -179.9761 172.134 -68.1866 51.5954 59.8586 179.5379 -60.68 -70.6463 49.0331 168.8152 179.715 59.2322 -59.9349 -64.2052 175.3121 56.145 65.9715 -54.5112 -173.6783 -179.8569 0.1583 0.0329 -179.9518 -0.1312 179.8683 179.976 -0.0244 -0.0237 179.9609 179.9789 -0.0365 0.004 -179.9907 -179.9987 0.0066 -179.8655 -59.6315 59.8808 0.1371 120.3711 -120.1166 -179.995 0.0 0.0054 -179.9996 0.0051 -179.9898 179.9999 0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7232 LenP2D= 23547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.50D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00364 0.00460 0.00544 0.00658 0.01406 0.01502 0.01535 0.01596 0.01772 0.01933 0.02020 0.02027 0.02042 0.02081 0.02104 0.02124 0.02152 0.04100 0.05150 0.05653 0.05677 0.05755 0.05807 0.06941 0.07694 0.10368 0.10525 0.15480 0.15778 0.16000 0.16000 0.16000 0.16000 0.16006 0.16007 0.16020 0.16183 0.16683 0.19139 0.21295 0.22818 0.23229 0.23586 0.24647 0.24985 0.25000 0.25000 0.25000 0.25072 0.25768 0.28402 0.30659 0.30968 0.32326 0.32646 0.33273 0.33530 0.33816 0.33837 0.33957 0.34065 0.34170 0.34548 0.34561 0.35370 0.37104 0.41049 0.41273 0.42937 0.43548 0.44192 0.45323 0.45676 0.46095 0.47429 0.49108 0.52790 0.55268 0.56405 0.57111 0.95666 RFO step: Lambda=-8.85627006D-07. 1 2 3 0.00162829 0.00000213 0.00000000 0.00000210 0.00000068 0.00000068 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 A49 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 2.67333 2.67259 2.68639 2.68629 2.85545 2.63726 2.37418 2.65911 2.63296 1.93392 2.89995 2.89018 2.08973 2.67589 2.68391 2.67325 2.66884 2.83946 2.06449 2.08867 2.08404 2.08667 2.08769 2.08452 2.08631 2.63662 2.66880 2.06376 2.06517 2.02979 2.21019 2.04728 2.02571 1.89964 1.83374 1.86201 1.99390 1.92180 1.94555 2.18301 2.05236 2.04782 2.12959 2.05713 2.09647 2.08347 2.07653 2.12319 1.91614 1.93467 1.93042 1.88600 1.89029 1.90522 1.91466 1.93621 1.93374 1.89269 1.89102 1.89443 2.03739 2.08497 2.16082 2.07794 2.10272 2.10253 2.06674 2.09043 2.12601 2.19213 1.88153 2.20950 1.85499 1.85471 1.97145 1.83907 1.96679 1.96662 1.42841 -2.71220 -0.64482 0.03553 -3.11280 -0.00249 3.13988 -3.13982 0.00255 -3.13136 0.00341 0.00601 3.14078 3.11209 -1.08872 1.02706 1.06908 -3.13173 -1.01594 -1.13575 0.94662 3.06241 3.11154 1.02084 -1.08458 -1.09106 3.10143 0.99601 1.10135 -0.98935 -3.09477 -3.14087 0.00013 -0.00006 3.14095 -0.00024 3.14113 -3.14111 0.00026 -0.00019 -3.14117 -3.14035 0.00185 0.00023 -3.14151 3.14036 -0.00138 -3.13304 -1.03040 1.04800 0.00995 2.11259 -2.09219 3.14115 -0.00024 -0.00021 3.14158 -0.00004 3.14135 -3.14148 -0.00009 -0.00008 -0.00023 -0.00007 -0.00002 -0.00011 -0.00011 -0.00004 -0.00003 0.00016 -0.00005 -0.00005 0.00000 0.00002 -0.00006 0.00008 0.00004 0.00007 0.00031 -0.00005 0.00003 0.00006 0.00009 0.00001 0.00006 0.00009 0.00015 -0.00004 0.00004 0.00004 -0.00019 0.00005 0.00002 -0.00007 0.00005 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00008 0.00007 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00002 0.00002 0.00004 0.00007 -0.00011 -0.00002 0.00004 -0.00002 0.00005 -0.00004 -0.00002 0.00007 -0.00004 -0.00004 0.00010 0.00009 -0.00017 0.00005 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00013 -0.00011 -0.00010 -0.00002 -0.00008 -0.00006 0.00010 0.00013 -0.00004 -0.00002 -0.00003 0.00000 0.00005 -0.00004 0.00004 0.00004 0.00034 -0.00006 0.00002 0.00004 0.00002 0.00001 0.00004 0.00002 0.00007 0.00001 0.00001 0.00001 -0.00004 0.00030 -0.00012 -0.00017 0.00011 -0.00004 -0.00006 0.00004 -0.00001 -0.00004 0.00023 -0.00024 0.00001 -0.00009 0.00000 0.00009 0.00008 0.00000 -0.00008 0.00006 0.00005 -0.00004 -0.00005 0.00002 -0.00003 0.00007 0.00003 -0.00010 -0.00001 0.00001 -0.00001 0.00003 0.00004 -0.00007 0.00001 0.00004 -0.00005 0.00007 -0.00004 -0.00003 -0.00005 -0.00011 0.00016 -0.00006 -0.00007 0.00007 -0.00004 0.00004 0.00004 -0.00023 -0.00015 -0.00025 -0.00007 -0.00006 -0.00002 -0.00003 -0.00003 -0.00003 -0.00010 -0.00010 -0.00010 -0.00009 0.00026 0.00026 0.00023 0.00021 0.00021 0.00018 0.00025 0.00025 0.00022 0.00005 0.00000 0.00005 0.00018 0.00012 0.00018 0.00016 0.00010 0.00016 -0.00002 0.00004 -0.00001 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00014 0.00014 0.00014 0.00017 0.00017 0.00017 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00017 -0.00058 -0.00025 -0.00016 -0.00039 -0.00026 -0.00014 -0.00018 0.00031 -0.00009 -0.00020 -0.00002 0.00008 -0.00021 0.00021 0.00003 0.00009 0.00077 -0.00007 0.00005 0.00016 0.00023 0.00001 0.00015 0.00024 0.00030 -0.00011 0.00013 0.00010 -0.00062 -0.00024 0.00033 -0.00008 0.00030 -0.00021 -0.00014 0.00009 -0.00006 0.00001 -0.00027 -0.00003 0.00029 0.00008 0.00006 -0.00014 -0.00010 -0.00001 0.00011 -0.00034 0.00015 0.00012 -0.00021 0.00020 0.00007 0.00003 0.00007 -0.00020 0.00001 0.00006 0.00004 0.00023 0.00018 -0.00040 -0.00008 0.00023 -0.00015 0.00021 -0.00012 -0.00009 0.00040 -0.00007 -0.00033 0.00047 0.00033 -0.00081 0.00043 -0.00015 -0.00014 -0.00057 -0.00042 -0.00058 -0.00056 -0.00077 0.00036 0.00041 0.00015 0.00019 -0.00015 -0.00035 0.00007 -0.00014 0.00304 0.00265 0.00293 0.00304 0.00265 0.00293 0.00301 0.00262 0.00289 0.00120 0.00113 0.00117 0.00148 0.00141 0.00145 0.00148 0.00141 0.00145 0.00010 0.00037 0.00006 0.00033 -0.00003 -0.00017 0.00001 -0.00013 0.00000 -0.00028 0.00037 0.00010 0.00000 -0.00003 -0.00038 -0.00041 0.00234 0.00225 0.00260 0.00270 0.00261 0.00296 -0.00001 -0.00007 0.00013 0.00007 -0.00006 0.00000 -0.00003 0.00003 -0.00027 -0.00070 -0.00035 -0.00026 -0.00041 -0.00034 -0.00020 -0.00007 0.00044 -0.00013 -0.00022 -0.00005 0.00007 -0.00016 0.00017 0.00007 0.00013 0.00111 -0.00013 0.00007 0.00020 0.00025 0.00002 0.00019 0.00026 0.00036 -0.00010 0.00014 0.00011 -0.00066 0.00005 0.00021 -0.00026 0.00040 -0.00024 -0.00020 0.00013 -0.00007 -0.00004 -0.00004 -0.00026 0.00030 -0.00001 0.00006 -0.00005 -0.00002 -0.00001 0.00003 -0.00028 0.00020 0.00008 -0.00027 0.00022 0.00005 0.00010 0.00010 -0.00030 0.00000 0.00007 0.00003 0.00026 0.00021 -0.00047 -0.00007 0.00027 -0.00020 0.00028 -0.00016 -0.00012 0.00035 -0.00018 -0.00017 0.00040 0.00026 -0.00073 0.00038 -0.00011 -0.00009 -0.00080 -0.00057 -0.00083 -0.00063 -0.00083 0.00034 0.00038 0.00012 0.00016 -0.00025 -0.00045 -0.00004 -0.00023 0.00330 0.00291 0.00315 0.00325 0.00286 0.00311 0.00326 0.00287 0.00311 0.00125 0.00113 0.00122 0.00166 0.00153 0.00163 0.00164 0.00151 0.00161 0.00009 0.00041 0.00005 0.00037 -0.00002 -0.00017 0.00002 -0.00013 0.00002 -0.00031 0.00042 0.00008 0.00000 -0.00003 -0.00041 -0.00044 0.00248 0.00239 0.00274 0.00287 0.00278 0.00313 -0.00001 -0.00008 0.00015 0.00007 -0.00008 0.00000 -0.00005 0.00003 2.67305 2.67189 2.68604 2.68603 2.85503 2.63691 2.37398 2.65904 2.63340 1.93380 2.89973 2.89014 2.08980 2.67573 2.68407 2.67332 2.66898 2.84057 2.06436 2.08874 2.08424 2.08692 2.08771 2.08471 2.08657 2.63699 2.66871 2.06389 2.06529 2.02913 2.21025 2.04748 2.02545 1.90005 1.83350 1.86181 1.99403 1.92174 1.94552 2.18298 2.05209 2.04812 2.12958 2.05719 2.09642 2.08344 2.07652 2.12323 1.91586 1.93487 1.93050 1.88573 1.89051 1.90527 1.91476 1.93631 1.93344 1.89269 1.89109 1.89446 2.03765 2.08519 2.16035 2.07786 2.10299 2.10233 2.06702 2.09027 2.12589 2.19249 1.88135 2.20933 1.85540 1.85497 1.97072 1.83946 1.96668 1.96652 1.42761 -2.71277 -0.64565 0.03490 -3.11362 -0.00215 3.14026 -3.13970 0.00271 -3.13162 0.00296 0.00598 3.14055 3.11539 -1.08581 1.03022 1.07233 -3.12887 -1.01284 -1.13249 0.94949 3.06552 3.11279 1.02196 -1.08336 -1.08940 3.10296 0.99764 1.10299 -0.98784 -3.09316 -3.14079 0.00054 -0.00001 3.14132 -0.00025 3.14097 -3.14109 0.00013 -0.00017 -3.14149 -3.13993 0.00193 0.00023 -3.14154 3.13995 -0.00182 -3.13056 -1.02801 1.05074 0.01282 2.11537 -2.08906 3.14114 -0.00033 -0.00007 -3.14153 -0.00011 3.14135 -3.14153 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000057 0.007449 0.001628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.140399e-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 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 16 14 18 18 18 8 17 17 9 17 28 12 13 19 11 14 11 15 18 20 21 22 23 24 25 26 16 16 27 29 1.4147 1.4143 1.4216 1.4215 1.511 1.3956 1.2564 1.4071 1.3933 1.0234 1.5346 1.5294 1.1058 1.416 1.4203 1.4146 1.4123 1.5026 1.0925 1.1053 1.1028 1.1042 1.1048 1.1031 1.104 1.3952 1.4123 1.0921 1.0928 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0002|-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 A49 8 9 9 17 5 5 5 12 12 13 7 7 11 11 11 15 9 9 10 8 8 8 21 21 22 8 8 8 24 24 25 1 1 9 10 10 16 14 14 15 5 5 6 2 2 2 3 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 17 28 28 12 13 19 13 19 19 11 14 14 15 18 18 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 9 16 16 16 27 27 15 29 29 6 7 7 3 4 10 4 10 10 116.2981 126.6347 117.3004 116.0645 108.8415 105.0655 106.6853 114.2419 110.1113 111.472 125.0774 117.5913 117.3313 122.0165 117.8647 120.1187 119.3738 118.9763 121.6499 109.7867 110.8484 110.6051 108.0598 108.3054 109.1612 109.7021 110.9365 110.795 108.4433 108.3475 108.5428 116.734 119.46 123.8059 119.057 120.477 120.466 118.4155 119.7729 121.8116 125.6 107.8036 126.5951 106.2832 106.2671 112.9559 105.3711 112.6887 112.6789 -DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 17 17 17 8 8 17 17 28 28 9 9 28 28 5 5 5 13 13 13 19 19 19 5 5 5 12 12 12 19 19 19 7 7 14 14 7 7 11 11 15 15 18 18 11 11 18 18 11 11 11 15 15 15 1 1 9 9 10 10 27 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 8 8 8 17 17 9 9 9 9 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 12 13 19 6 7 11 14 11 14 5 6 5 6 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 20 10 20 1 16 1 16 9 20 9 20 16 27 16 27 2 3 4 2 3 4 15 29 15 29 14 29 14 81.8418 -155.3974 -36.9457 2.036 -178.3501 -0.1429 179.9018 -179.8986 0.1462 -179.4138 0.1952 0.3445 179.9535 178.3096 -62.3793 58.8465 61.2538 -179.4351 -58.2094 -65.0736 54.2375 175.4632 178.2779 58.4896 -62.1419 -62.513 177.6988 57.0673 63.1026 -56.6857 -177.3172 -179.9586 0.0076 -0.0032 179.963 -0.0135 179.9738 -179.9723 0.0149 -0.0106 -179.9759 -179.9287 0.106 0.0134 -179.9952 179.9297 -0.079 -179.5101 -59.0376 60.0458 0.5702 121.0427 -119.8739 179.9746 -0.0139 -0.0123 -180.0008 -0.0021 179.9862 -179.9934 -DE/DX = 0.0|-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 0 254.11681279999982 AuxInfo=1/0/N:12,13,15,16,11,8,10,14,9,17,18,1,2,3,4,7,6,5/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.1/rA:29FFFFOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s5;s7;;s9s10;s8;s8;s1s9;s10;s14s15;s5s6s7;s2s3s4s10;s8;s11;s12;s12;s12;s13;s13;s13;s15;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.326838 0.000000 6.272046 2.110043 0.000000 6.272211 2.110122 2.118452 0.000000 4.745024 7.935851 6.738218 6.734255 0.000000 5.064397 6.101059 4.711339 4.715073 2.292418 0.000000 2.793838 6.137959 5.300598 5.304286 2.231992 2.357246 0.000000 6.234982 8.830377 7.423580 7.430600 1.493968 2.758826 3.632589 0.000000 2.382411 4.853341 4.304692 4.306394 3.602068 2.963875 1.421694 4.913542 0.000000 4.100108 2.421187 2.394886 2.394917 5.689569 4.174344 3.750858 6.752304 2.433056 0.000000 3.639649 3.683163 2.976763 2.978761 4.299188 2.837338 2.479262 5.354885 1.406281 1.400923 0.000000 6.810776 9.006789 7.353831 7.758260 2.434318 3.136814 4.235700 1.515431 5.396031 7.050073 5.701518 0.000000 6.790975 10.136397 8.845931 8.741508 2.331270 4.162918 4.522475 1.516767 5.907483 7.960263 6.564001 2.552131 0.000000 1.334532 5.026640 4.968465 4.968676 4.673614 4.372335 2.460255 6.092830 1.419059 2.765806 2.415451 6.596437 6.911217 0.000000 3.610528 2.815777 3.483058 3.481456 6.410710 5.264224 4.254805 7.638962 2.833647 1.399015 2.440153 7.991828 8.714300 2.406158 0.000000 2.335064 4.214240 4.661698 4.660583 5.982142 5.346156 3.750287 7.354030 2.463808 2.417194 2.815742 7.794255 8.249901 1.392243 1.398660 0.000000 4.199321 6.572831 5.390066 5.391984 1.371709 1.212387 1.406553 2.440577 2.499707 4.367937 2.968134 3.060064 3.608337 3.776414 5.199242 4.960822 0.000000 5.607717 1.343936 1.343657 1.343575 6.651449 4.761958 4.971516 7.499759 3.795744 1.507730 2.492625 7.687019 8.823874 4.273296 2.528260 3.807128 5.281782 0.000000 6.609394 8.526277 7.142693 6.932045 2.102757 2.511438 3.903843 1.112839 5.026058 6.599460 5.239512 2.193241 2.202725 6.300591 7.601586 7.473020 2.586262 7.188985 0.000000 4.545910 4.022005 2.844919 2.848077 4.012738 2.088929 2.722815 4.809093 2.172403 2.177571 1.102862 5.084027 6.142843 3.421161 3.437885 3.918575 2.644298 2.691573 4.552152 0.000000 7.898139 9.881811 8.150460 8.548805 3.404838 4.018047 5.308136 2.172774 6.460695 8.023657 6.689772 1.096520 2.834743 7.683355 9.021143 8.870665 4.081458 8.557634 2.622551 5.989264 0.000000 6.704936 8.173554 6.415985 6.958258 2.761051 2.596788 4.073267 2.170871 5.015908 6.368564 5.086237 1.101252 3.501983 6.292242 7.403834 7.371581 2.863929 6.865223 2.484555 4.370480 1.769796 0.000000 6.574161 9.306851 7.684272 8.262397 2.637269 3.712048 4.271150 2.178233 5.457186 7.261604 5.939222 1.097539 2.847077 6.509553 8.068017 7.737415 3.369325 8.025518 3.108276 5.482164 1.769446 1.769256 0.000000 7.881680 10.952625 9.569592 9.465130 3.327102 4.884158 5.546808 2.169282 6.907089 8.858658 7.460856 2.862470 1.096600 7.964502 9.687335 9.286963 4.518705 9.622564 2.597452 6.937194 2.709390 3.854916 3.268007 0.000000 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6.834907 6.386838 4.623092 8.255312 3.451198 3.410542 3.907987 8.713319 9.052242 2.163407 2.165478 1.092259 5.913864 4.691130 8.430958 5.010828 9.801187 8.343475 8.580051 10.114328 8.874326 8.999075 2.478778 4.724725 0.000000 0.6418761 0.2028471 0.1619105 -18.76957 -14.06301 -10.14619 -10.06608 -10.01417 -9.98698 -9.97434 -9.94623 -9.93497 -9.93374 -9.93102 -9.89666 -9.89416 -1.23648 -1.17006 -1.12942 -1.12672 -1.04539 -0.96173 -0.89089 -0.81657 -0.74403 -0.73170 -0.70861 -0.64422 -0.64053 -0.62207 -0.59114 -0.57539 -0.54719 -0.53467 -0.52833 -0.52448 -0.51321 -0.50020 -0.47648 -0.45422 -0.44809 -0.43695 -0.41913 -0.41560 -0.40784 -0.40397 -0.39956 -0.39502 -0.38939 -0.37912 -0.36498 -0.36128 -0.35521 -0.35416 -0.34753 -0.33916 -0.33694 -0.33654 -0.33194 -0.32554 -0.30969 -0.30278 -0.26900 -0.25133 -0.25025 -0.21907 -0.06936 -0.06442 -0.00934 0.02709 0.05706 0.07023 0.07083 0.07872 0.08389 0.10525 0.10797 0.11148 0.12571 0.13498 0.14088 0.14163 0.14789 0.15759 0.16235 0.17257 0.17754 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0.22386 1.17436 0.81391 0.77863 0.27408 0.90794 0.76432 0.87177 0.04511 0.03528 0.19134 1.17433 0.81406 0.74987 0.56228 0.95985 0.90817 0.76516 0.17865 0.04502 0.23082 1.17431 0.81412 0.75068 0.53075 0.90648 0.95434 0.78732 0.00837 0.14659 0.24956 1.17441 0.81427 0.80042 0.11171 0.83537 0.87730 0.79638 0.07119 0.10063 0.13973 1.17463 0.81375 0.82335 0.25611 0.77622 0.88262 0.72163 0.11042 0.11884 0.08316 0.51093 0.25305 0.49594 0.17367 0.51068 0.26587 0.50884 0.22899 0.50989 0.26371 0.51133 0.27448 0.51101 0.25307 0.51013 0.26206 0.51234 0.21904 0.48232 0.16859 0.50944 0.22714 3.8243 3.0472 -0.2317 4.8954 -90.4034 -105.9708 -104.2074 -13.3782 -0.9346 0.4742 9.7905 -5.7769 -4.0135 -13.3782 -0.9346 0.4742 57.1053 7.8095 20.4724 -10.0753 18.7430 3.4028 -3.6044 -0.8095 6.0369 0.7992 -5479.5363 -1582.9870 -291.5094 -162.1747 98.1774 45.1306 -46.2190 113.6101 -48.5779 -1174.1673 -1022.8893 -315.5718 -8.3220 32.3688 33.8272 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 0 254.11681279999982 AuxInfo=1/0/N:12,13,15,16,11,8,10,14,9,17,18,1,2,3,4,7,6,5/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.1/rA:29FFFFOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s5;s7;;s9s10;s8;s8;s1s9;s10;s14s15;s5s6s7;s2s3s4s10;s8;s11;s12;s12;s12;s13;s13;s13;s15;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.384634 0.000000 6.354294 2.269027 0.000000 6.352989 2.268743 2.261175 0.000000 4.578865 8.113439 6.897011 6.905537 0.000000 5.028208 6.325956 4.865355 4.882443 2.359537 0.000000 2.708430 6.185046 5.340486 5.349047 2.253439 2.367885 0.000000 6.088295 9.076829 7.628447 7.650762 1.511037 2.816466 3.659610 0.000000 2.413728 4.875761 4.322210 4.327102 3.621460 2.984382 1.407139 4.944070 0.000000 4.176602 2.432191 2.434431 2.434246 5.791389 4.299536 3.768687 6.888943 2.443639 0.000000 3.699205 3.726953 2.991972 3.000063 4.400652 2.930126 2.505057 5.474346 1.416021 1.414623 0.000000 6.710579 9.392705 7.690283 8.128368 2.477078 3.308163 4.322369 1.534586 5.505358 7.301317 5.926272 0.000000 6.705277 10.363016 9.053869 8.914612 2.413240 4.217272 4.623305 1.529419 5.990546 8.105091 6.702526 2.573210 0.000000 1.414663 5.000554 4.983153 4.981766 4.636336 4.385761 2.418357 6.075812 1.420262 2.762144 2.422604 6.646967 6.952394 0.000000 3.708694 2.764060 3.532755 3.524602 6.471848 5.376731 4.261757 7.735666 2.858167 1.412291 2.472673 8.190737 8.829779 2.411750 0.000000 2.426821 4.176272 4.708734 4.701946 5.976874 5.412215 3.728771 7.378057 2.483728 2.434437 2.848400 7.899594 8.310900 1.395241 1.412270 0.000000 4.089389 6.740051 5.524046 5.536825 1.395576 1.256364 1.393303 2.469698 2.502223 4.461038 3.052574 3.170053 3.673076 3.746737 5.266141 4.973674 0.000000 5.678888 1.414275 1.421578 1.421521 6.803043 4.928505 5.003970 7.701351 3.803935 1.502576 2.499165 8.023554 9.012194 4.264598 2.526260 3.815398 5.414745 0.000000 6.475902 8.740450 7.276098 7.108455 2.113204 2.468099 3.888550 1.105839 5.012634 6.691309 5.300198 2.178267 2.190932 6.263675 7.669907 7.481906 2.560479 7.341391 0.000000 4.576853 4.108591 2.866972 2.883310 4.164582 2.219106 2.760884 4.982915 2.167369 2.194665 1.092481 5.375917 6.315874 3.415161 3.466302 3.940867 2.770179 2.719497 4.653086 0.000000 7.800591 10.234063 8.440659 8.856478 3.441565 4.104247 5.371891 2.173693 6.537730 8.231823 6.863076 1.105275 2.840116 7.718836 9.190600 8.958641 4.146471 8.846779 2.547362 6.214829 0.000000 6.556163 8.583759 6.764157 7.381866 2.751950 2.788382 4.092063 2.185363 5.077209 6.615447 5.295585 1.102827 3.522724 6.290906 7.585029 7.441563 2.938628 7.222987 2.492643 4.670803 1.787070 0.000000 6.557719 9.820170 8.175756 8.753747 2.719898 4.000307 4.477260 2.183333 5.700597 7.651055 6.306063 1.104219 2.828916 6.678527 8.397603 7.961043 3.583234 8.499181 3.097127 5.911462 1.790973 1.798591 0.000000 7.794668 11.152519 9.732723 9.596007 3.392616 4.883499 5.621606 2.167687 6.960280 8.969157 7.559083 2.847292 1.104759 7.988842 9.777683 9.331420 4.550780 9.773543 2.548141 7.062615 2.668189 3.846643 3.209950 0.000000 6.525647 10.296393 9.183701 8.785116 2.642816 4.399742 4.601287 2.182109 5.921787 8.037027 6.673449 3.524411 1.103080 6.810035 8.702560 8.148834 3.795434 8.977939 2.525303 6.354285 3.850787 4.352273 3.828099 1.791186 0.000000 6.570235 10.785865 9.507786 9.516630 2.672455 4.804455 4.790194 2.181040 6.196261 8.452603 7.070151 2.821857 1.104027 7.006469 9.051712 8.395543 4.056692 9.471278 3.107612 6.807619 3.183880 3.830098 2.628596 1.790875 1.791712 0.000000 4.601254 2.390924 3.784478 3.771872 7.561700 6.387406 5.353758 8.811188 3.950181 2.179855 3.458323 9.241188 9.916530 3.408625 1.092092 2.179720 6.341991 2.743698 8.714886 4.365570 10.229714 8.596979 9.451628 10.857994 9.776387 10.143569 0.000000 2.273196 6.960518 6.257507 6.263375 2.306311 3.230389 1.023389 3.816572 2.085268 4.528648 3.393410 4.526547 4.495115 2.558300 4.770053 3.953174 2.059524 5.865356 4.263193 3.768341 5.593773 4.498847 4.474933 5.566231 4.425834 4.459326 5.842246 0.000000 2.648840 4.836573 5.634817 5.625426 6.780497 6.433214 4.575821 8.231519 3.460356 3.439646 3.940736 8.763895 9.064324 2.157614 2.194523 1.092842 5.893911 4.716411 8.406368 5.033110 9.842776 8.359348 8.736317 10.116916 8.867069 9.062227 2.542089 4.609777 0.000000 0.6557880 0.1922272 0.1569533 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7183 LenP2D= 23326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.91D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1028.83912771577 -1028.80668150344 0.032446212323 -1029.09981081629 -0.293129312844 -1029.09578494924 0.004025867051 -1029.18716656109 -0.091381611854 -1029.20938904295 -0.022222481861 -1029.20987388773 -0.000484844776 -1029.21001623416 -0.000142346432 -1029.21002246303 -0.000006228875 -1029.20996856458 0.000053898452 -1029.20996859986 -0.000000035279 -1029.20996884617 -0.000000246313 -1029.20996891291 -0.000000066733 -1029.20996892600 -0.000000013095 -1029.20996892676 -0.000000000760 -1029.20996892677 -0.000000000005 -1029.20996892680 -0.000000000032 -1029.20996893 17 1.025765419753e+03 -5.126510377442e+03 1.719013533057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50459061e+00 1.19887965e+00 -9.11699430e-02 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 9 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.037812130 0.046521512 -0.000344491 -0.065746061 0.028853958 0.000705007 0.024305114 -0.032291856 -0.062656531 0.025516356 -0.032479120 0.062082863 0.006864548 0.011242987 0.000801722 -0.024285826 -0.058618094 0.000587655 -0.011749039 -0.000698690 0.000371599 -0.000370148 0.005888827 0.005321766 0.011868105 0.000672375 -0.000328880 -0.006513188 -0.003987168 0.000070366 0.003648383 -0.015600830 -0.000056478 -0.004106670 -0.009246447 -0.008961774 0.009519533 -0.000504871 0.004815378 -0.025962720 -0.039152906 0.000184159 -0.012984575 0.001600917 0.000159522 -0.004039729 0.001852867 0.000081147 0.010312830 0.060394441 0.000147799 0.017208882 0.034123048 -0.000125074 0.003715478 0.001061776 -0.004016883 -0.002411549 0.007270934 0.000002557 0.004692122 -0.003635062 0.001232533 -0.001290478 -0.001352116 0.000954913 0.002428551 0.005654735 -0.000274672 0.003767677 -0.004313371 0.000095559 -0.001655728 -0.000405343 0.003735253 -0.001056098 0.001179158 -0.004611333 -0.001435102 -0.002262573 -0.000000206 -0.000483587 -0.003598453 0.000046506 0.002430788 0.001829364 -0.000019983 0.065746061 0.019449023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1029.23786747864 -1029.23806751598 -0.000200037337 -1029.23806461947 0.000002896511 -1029.23806909269 -0.000004473219 -1029.23807324523 -0.000004152538 -1029.23807271515 0.000000530080 -1029.23807356610 -0.000000850957 -1029.23807360277 -0.000000036667 -1029.23807361975 -0.000000016980 -1029.23807362006 -0.000000000308 -1029.23807362015 -0.000000000093 -1029.23807362019 -0.000000000035 -1029.23807362 12 1.024625111945e+03 -5.082947309211e+03 1.698000153760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13099 0.86133 1.02513 0.92063 1.30478 1.21257 1.39820 0.44460 0.39879 0.50736 1.13102 0.86124 1.03057 0.90973 1.09970 1.40520 1.40685 0.32527 0.49400 0.50313 1.13104 0.86124 1.03080 0.91525 1.40234 1.29057 1.21317 0.50176 0.42426 0.39275 1.13104 0.86124 1.03085 0.91516 1.39934 1.31039 1.19629 0.49996 0.43538 0.38322 1.13239 0.85931 0.94787 0.90304 0.97671 1.16463 1.27707 0.17772 0.38964 0.48265 1.13252 0.85919 0.97322 0.85780 1.26884 1.05087 1.06520 0.42140 0.23456 0.40515 1.15905 0.83121 0.81876 0.73594 0.96440 0.99392 1.18643 0.13066 0.16680 0.47246 1.17453 0.81407 0.75247 0.53624 0.78152 0.80527 0.92902 0.00716 0.07825 0.07793 1.17431 0.81408 0.76263 0.29308 0.82884 0.94097 0.82929 -0.07686 -0.11329 0.21239 1.17427 0.81403 0.75342 0.40991 0.91094 0.88933 0.83426 -0.17801 -0.18781 0.23960 1.17431 0.81396 0.74823 0.59260 0.90805 0.95740 0.76691 0.02343 0.21029 0.21341 1.17423 0.81434 0.72722 0.68221 0.93474 0.92351 0.86120 0.23082 0.20973 0.12034 1.17423 0.81432 0.72644 0.69107 0.87855 0.91629 0.92456 0.14497 0.19412 0.21731 1.17447 0.81388 0.77604 0.34341 0.87906 0.75329 0.86725 0.03187 0.03385 0.20101 1.17436 0.81408 0.75059 0.57293 0.95901 0.89696 0.76212 0.17299 0.04222 0.23099 1.17433 0.81413 0.75137 0.53895 0.89983 0.95545 0.78203 0.01017 0.13767 0.24497 1.17450 0.81430 0.80093 0.13728 0.82114 0.86550 0.78582 0.08160 0.09677 0.15241 1.17489 0.81367 0.81334 0.37332 0.75206 0.83845 0.69083 0.10570 0.10985 0.08044 0.51317 0.24944 0.50006 0.16586 0.50743 0.27614 0.50850 0.23745 0.50804 0.27148 0.50755 0.27978 0.50904 0.25693 0.50841 0.26779 0.51030 0.21612 0.48174 0.16131 0.50791 0.22624 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 29 F F F F O O N C C C C C C C C C C C H H H H H H H H H H H -0.204387 -0.166724 -0.163189 -0.162874 -0.311038 -0.268739 -0.459624 0.043538 0.334572 0.340055 -0.408579 -0.678346 -0.681869 0.125858 -0.376254 -0.308895 0.269763 0.247440 0.237391 0.334082 0.216429 0.254044 0.220479 0.212668 0.234027 0.223798 0.273577 0.356949 0.265849 0.00000 1.43675023e+00 1.20979474e+00 -1.29205410e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6519 3.0750 -0.3284 4.7853 -89.9592 -107.1687 -104.7880 -14.3798 -0.5396 0.7066 10.6794 -6.5301 -4.1494 -14.3798 -0.5396 0.7066 79.8074 10.1021 19.0943 -11.0114 19.4971 1.5546 -0.2924 0.4767 5.4299 0.2390 -5728.3803 -1534.5756 -319.9227 -198.4108 138.2506 23.2164 -25.3977 154.2871 -27.3729 -1212.7224 -1079.4852 -313.7534 -2.4935 45.7303 29.7880 0 -1029.2380736 4.976E-9 1.128E-4 7.9398887,-4.8549465,-3.0849422,-10.6910225,-0.4012094,0.525318 C01 [X(C11H11F4N1O2)] 1.4367502 1.2097947 -0.1292054 @ -0.000034913 -0.000066975 -0.000000852 0.000243428 0.000060819 -0.000007456 0.000028819 0.000063190 0.000045708 0.000006469 0.000048925 0.000007844 -0.000012995 0.000042124 0.000046298 -0.000030345 0.000055805 0.000017861 -0.000173732 0.000197981 0.000018388 -0.000085194 0.000032718 -0.000127860 -0.000092064 -0.000184546 0.000010657 0.000157610 0.000256997 -0.000035320 0.000108207 -0.000031511 -0.000032025 -0.000010848 -0.000014402 0.000093191 -0.000013846 -0.000059880 0.000033648 0.000273206 0.000277509 -0.000007867 -0.000019505 0.000063846 0.000029649 -0.000157984 -0.000171346 0.000002207 0.000291730 -0.000241861 -0.000061456 -0.000418223 -0.000433584 -0.000011774 -0.000005429 -0.000006648 0.000023658 -0.000011686 0.000051251 0.000010656 -0.000006461 -0.000051374 0.000037687 -0.000042890 -0.000030964 -0.000032678 0.000036305 0.000066626 -0.000042052 0.000005246 -0.000012982 -0.000008940 -0.000005310 0.000004331 0.000059576 -0.000001383 0.000066070 -0.000063737 -0.000038874 0.000038721 -0.000004706 0.000015859 -0.000065642 0.000002922 -0.000005195 0.000044803 -0.000003225 254.11681279999982 AuxInfo=1/0/N:12,13,15,16,11,8,10,14,9,17,18,1,2,3,4,7,6,5/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.1/rA:29FFFFOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s5;s7;;s9s10;s8;s8;s1s9;s10;s14s15;s5s6s7;s2s3s4s10;s8;s11;s12;s12;s12;s13;s13;s13;s15;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000242747 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H11F4NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.11681279999982 0 1 AuxInfo=1/0/N:12,13,15,16,11,8,10,14,9,17,18,1,2,3,4,7,6,5/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.1/rA:29FFFFOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s5;s7;;s9s10;s8;s8;s1s9;s10;s14s15;s5s6s7;s2s3s4s10;s8;s11;s12;s12;s12;s13;s13;s13;s15;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16749.inp" -scrdir="/scratch/" chk=000242747-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 000242747 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 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 0 2 0 0 0 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 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| 0.000435 0.000117 0.104803 0.020471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.171395e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1331.0840165282 202 476 202 68 68 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 29 29 29 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 0 254.11681279999982 AuxInfo=1/0/N:12,13,15,16,11,8,10,14,9,17,18,1,2,3,4,7,6,5/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.1/rA:29FFFFOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s5;s7;;s9s10;s8;s8;s1s9;s10;s14s15;s5s6s7;s2s3s4s10;s8;s11;s12;s12;s12;s13;s13;s13;s15;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.384634 0.000000 6.354294 2.269028 0.000000 6.352988 2.268744 2.261175 0.000000 4.578865 8.113440 6.897011 6.905537 0.000000 5.028208 6.325956 4.865355 4.882443 2.359536 0.000000 2.708430 6.185046 5.340486 5.349046 2.253439 2.367885 0.000000 6.088294 9.076829 7.628447 7.650761 1.511036 2.816465 3.659609 0.000000 2.413728 4.875761 4.322210 4.327102 3.621460 2.984382 1.407139 4.944070 0.000000 4.176602 2.432191 2.434431 2.434246 5.791389 4.299537 3.768687 6.888943 2.443639 0.000000 3.699204 3.726953 2.991973 3.000063 4.400652 2.930127 2.505057 5.474346 1.416021 1.414624 0.000000 6.710578 9.392704 7.690283 8.128367 2.477077 3.308162 4.322368 1.534586 5.505358 7.301317 5.926271 0.000000 6.705276 10.363016 9.053869 8.914611 2.413239 4.217271 4.623305 1.529419 5.990546 8.105091 6.702526 2.573210 0.000000 1.414663 5.000554 4.983153 4.981766 4.636337 4.385762 2.418357 6.075813 1.420262 2.762144 2.422604 6.646967 6.952394 0.000000 3.708694 2.764060 3.532755 3.524602 6.471848 5.376731 4.261757 7.735665 2.858167 1.412291 2.472672 8.190736 8.829778 2.411750 0.000000 2.426821 4.176272 4.708734 4.701946 5.976874 5.412215 3.728771 7.378057 2.483727 2.434437 2.848399 7.899593 8.310899 1.395241 1.412270 0.000000 4.089388 6.740051 5.524046 5.536825 1.395576 1.256364 1.393302 2.469698 2.502223 4.461039 3.052574 3.170052 3.673076 3.746738 5.266140 4.973674 0.000000 5.678887 1.414276 1.421578 1.421522 6.803043 4.928505 5.003969 7.701350 3.803934 1.502576 2.499164 8.023553 9.012194 4.264597 2.526259 3.815398 5.414744 0.000000 6.475902 8.740450 7.276098 7.108454 2.113204 2.468098 3.888550 1.105839 5.012634 6.691309 5.300198 2.178267 2.190933 6.263676 7.669906 7.481906 2.560480 7.341390 0.000000 4.576853 4.108590 2.866972 2.883309 4.164583 2.219107 2.760884 4.982915 2.167370 2.194665 1.092481 5.375917 6.315874 3.415161 3.466301 3.940867 2.770179 2.719496 4.653086 0.000000 7.800590 10.234063 8.440658 8.856477 3.441565 4.104246 5.371891 2.173693 6.537730 8.231823 6.863076 1.105275 2.840116 7.718836 9.190600 8.958641 4.146470 8.846778 2.547363 6.214829 0.000000 6.556162 8.583758 6.764157 7.381865 2.751949 2.788381 4.092063 2.185363 5.077209 6.615447 5.295585 1.102827 3.522724 6.290906 7.585028 7.441562 2.938627 7.222986 2.492643 4.670803 1.787070 0.000000 6.557719 9.820171 8.175757 8.753747 2.719897 4.000307 4.477261 2.183334 5.700598 7.651056 6.306063 1.104219 2.828916 6.678528 8.397602 7.961043 3.583234 8.499181 3.097128 5.911463 1.790973 1.798592 0.000000 7.794668 11.152520 9.732724 9.596007 3.392616 4.883499 5.621607 2.167688 6.960280 8.969158 7.559084 2.847292 1.104760 7.988842 9.777683 9.331420 4.550781 9.773543 2.548141 7.062616 2.668190 3.846644 3.209950 0.000000 6.525647 10.296393 9.183701 8.785116 2.642816 4.399742 4.601287 2.182109 5.921787 8.037027 6.673449 3.524410 1.103080 6.810035 8.702560 8.148834 3.795435 8.977939 2.525303 6.354285 3.850786 4.352273 3.828099 1.791186 0.000000 6.570234 10.785865 9.507786 9.516629 2.672455 4.804455 4.790194 2.181040 6.196261 8.452603 7.070150 2.821857 1.104027 7.006469 9.051711 8.395542 4.056692 9.471277 3.107612 6.807619 3.183881 3.830098 2.628596 1.790875 1.791712 0.000000 4.601255 2.390924 3.784478 3.771872 7.561700 6.387407 5.353758 8.811188 3.950181 2.179855 3.458323 9.241188 9.916530 3.408625 1.092093 2.179721 6.341991 2.743698 8.714887 4.365570 10.229714 8.596979 9.451629 10.857995 9.776388 10.143568 0.000000 2.273195 6.960518 6.257507 6.263375 2.306311 3.230389 1.023389 3.816571 2.085268 4.528648 3.393410 4.526546 4.495114 2.558300 4.770053 3.953174 2.059524 5.865356 4.263193 3.768341 5.593773 4.498846 4.474933 5.566231 4.425833 4.459325 5.842247 0.000000 2.648840 4.836573 5.634817 5.625425 6.780497 6.433213 4.575820 8.231519 3.460355 3.439645 3.940735 8.763894 9.064323 2.157613 2.194523 1.092841 5.893910 4.716410 8.406368 5.033109 9.842776 8.359347 8.736317 10.116916 8.867069 9.062226 2.542089 4.609777 0.000000 C11H11F4NO2 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 0 254.11681279999982 AuxInfo=1/0/N:12,13,15,16,11,8,10,14,9,17,18,1,2,3,4,7,6,5/E:(1,2)(13,14,15)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.1/rA:29FFFFOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s5;s7;;s9s10;s8;s8;s1s9;s10;s14s15;s5s6s7;s2s3s4s10;s8;s11;s12;s12;s12;s13;s13;s13;s15;s7;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6557881 0.1922273 0.1569533 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= 8515 NPrTT= 44367 LenC2= 7183 LenP2D= 23326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.91D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1028.86020738988 -1028.76268711861 0.097520271268 -1029.10579490137 -0.343107782756 -1029.10887936769 -0.003084466322 -1029.19465165099 -0.085772283304 -1029.23750843577 -0.042856784778 -1029.23777217767 -0.000263741900 -1029.23804077376 -0.000268596086 -1029.23805501572 -0.000014241957 -1029.23807238089 -0.000017365169 -1029.23807164195 0.000000738933 -1029.23807276995 -0.000001127999 -1029.23807277018 -0.000000000226 -1029.23807281347 -0.000000043293 -1029.23807281542 -0.000000001950 -1029.23807281554 -0.000000000117 -1029.23807281553 0.000000000012 -1029.23807282 17 1.024625125515e+03 -5.082947400846e+03 1.698000185988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388164. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.01D-14 1.11D-09 XBig12= 3.37D+02 1.26D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 1.08D+02 2.70D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 4.88D-01 7.51D-02. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 3.68D-04 3.77D-03. 65 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 9.95D-08 2.88D-05. 15 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 6.25D-12 2.45D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 1.46D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 431 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.500 11.168 141.165 2.246 1.293 78.986 325.023 4.915 289.218 4.033 8.793 121.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1533.700S 2018-01-16T17:57:25.000+01:00 -24.30775 -24.30735 -24.29988 -24.29976 -18.81363 -18.76844 -14.06861 -10.15378 -10.06854 -10.01890 -9.99493 -9.97483 -9.95743 -9.94584 -9.94365 -9.94080 -9.90128 -9.89813 -1.18726 -1.13480 -1.11346 -1.10602 -1.02613 -0.94525 -0.89776 -0.81991 -0.74533 -0.73438 -0.71235 -0.64976 -0.63736 -0.62726 -0.58811 -0.57064 -0.54473 -0.53285 -0.51419 -0.51352 -0.49992 -0.49848 -0.47375 -0.45256 -0.43959 -0.42355 -0.42087 -0.41458 -0.40622 -0.39970 -0.38954 -0.38634 -0.38430 -0.37942 -0.36582 -0.36361 -0.35903 -0.35577 -0.34778 -0.34304 -0.34200 -0.33977 -0.33474 -0.32677 -0.30882 -0.30213 -0.26550 -0.25826 -0.24756 -0.22463 -0.08227 -0.07378 -0.01902 0.00567 0.02998 0.04412 0.04642 0.04713 0.07458 0.07687 0.10212 0.10368 0.10694 0.10805 0.12368 0.13724 0.13868 0.14736 0.15410 0.16243 0.16776 0.17836 0.17966 0.18592 0.19954 0.20160 0.20680 0.22630 0.23388 0.24051 0.25447 0.26388 0.26738 0.26988 0.27635 0.28042 0.29144 0.29474 0.31088 0.31661 0.32248 0.32913 0.34196 0.34780 0.35067 0.35660 0.35791 0.36743 0.37177 0.37512 0.38604 0.40424 0.41419 0.41616 0.43304 0.45401 0.46641 0.47715 0.48222 0.48549 0.52752 0.54385 0.56253 0.58516 0.58886 0.62453 0.63085 0.66233 0.68373 0.72090 0.75611 0.76622 0.76986 0.77216 0.78867 0.81747 0.82704 0.83749 0.85970 0.86790 0.87757 0.88905 0.89781 0.92854 0.94293 0.95338 0.95829 0.96519 0.98347 0.99510 1.00831 1.02317 1.04585 1.05109 1.07840 1.08435 1.08953 1.10440 1.11515 1.12079 1.12499 1.13512 1.18487 1.20782 1.23993 1.25520 1.28196 1.35381 1.40324 1.45271 1.67426 1.72612 1.76338 1.86467 1.91036 2.19396 22.20114 22.36684 22.40051 22.47291 22.50676 22.55502 22.60611 22.61348 22.62026 22.67457 22.74684 31.47401 41.50849 41.52448 52.89713 52.93655 52.95940 53.06446 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 29 F F F F O O N C C C C C C C C C C C H H H H H H H H H H H -0.204390 -0.166728 -0.163189 -0.162886 -0.311078 -0.268758 -0.459633 0.043639 0.334514 0.340104 -0.408536 -0.678416 -0.681876 0.125867 -0.376331 -0.308905 0.269810 0.247469 0.237363 0.334094 0.216436 0.254044 0.220482 0.212675 0.234029 0.223803 0.273599 0.356951 0.265850 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 F F F F O O N C C C C C C C C C C C -0.204390 -0.166728 -0.163189 -0.162886 -0.311078 -0.268758 -0.102682 0.281002 0.334514 0.340104 -0.074442 0.012546 -0.011370 0.125867 -0.102732 -0.043055 0.269810 0.247469 0.00000 -1.44088077e+00 1.20815130e+00 9.31823518e-02 2.02500133e+02 1.11683277e+01 1.41164791e+02 2.24646010e+00 1.29331731e+00 7.89857552e+01 -18.6904 -3.2788 -0.0009 -0.0002 0.0004 3.3328 4.5863 36.4446 45.8717 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.5243 36.2921 45.8455 61.3025 79.2926 97.7806 105.2600 138.1792 196.3040 198.2917 205.8583 218.2926 245.5634 276.3164 280.2352 300.7756 339.5083 374.4305 378.0418 394.5280 443.2491 449.3798 462.8827 486.5441 526.6860 561.4924 596.8928 631.6573 665.3271 674.7101 711.1093 716.7389 729.7910 753.8969 815.8234 820.5911 894.1322 901.5656 923.2831 928.4995 942.0114 943.4142 989.7232 994.2196 1013.1594 1050.3444 1100.9185 1105.6276 1156.9053 1166.1179 1172.7587 1189.9087 1243.4995 1261.4703 1313.2409 1328.2923 1338.1333 1382.8294 1399.5812 1400.8940 1439.5550 1457.6616 1461.4736 1465.5318 1474.2602 1488.4670 1531.8788 1605.7249 1630.1856 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