Gaussian 09 GINC-KIMIK2023 CBGUSER 000249436 EM64L-G09RevD.01 3-Feb-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 206.1332999999999 0 1 AuxInfo=1/0/N:15,13,14,10,11,7,8,9,5,6,12,16,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:25OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;;s1;s5;s6s7;s6;s5;s5;s4s9;s10;s11;s13s14;s2s3s12;s7;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15530.inp" -scrdir="/scratch/" chk=000249436.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 000249436 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 4 6 16 25 16 12 7 10 11 8 9 8 17 18 12 19 13 20 14 21 16 15 22 15 23 24 1.3651 1.4239 1.3802 0.9974 1.2044 1.345 1.4698 1.4048 1.4068 1.4423 1.3738 1.3441 1.0977 1.0964 1.4482 1.0754 1.3975 1.089 1.396 1.0894 1.4758 1.398 1.0894 1.3994 1.0895 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 16 1 7 7 10 1 1 8 5 5 8 6 6 7 6 6 12 5 5 13 5 5 14 4 4 9 10 10 15 11 11 15 13 13 14 2 2 3 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 25 12 10 11 11 8 9 9 8 17 17 7 18 18 12 19 19 13 20 20 14 21 21 9 16 16 15 22 22 15 23 23 14 24 24 3 12 12 108.4789 111.9374 108.319 121.3337 119.1126 119.551 116.855 108.2555 134.8895 123.7365 115.3146 120.9461 123.5682 114.4234 122.0059 105.0762 130.0515 124.8723 120.0641 120.0927 119.8392 120.0652 120.0606 119.8726 109.8705 123.7826 126.3469 120.2065 119.8135 119.98 120.1936 119.8695 119.9367 119.9161 120.0762 120.0076 120.0799 109.1298 130.7903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 25 25 1 1 10 10 11 11 7 7 11 11 7 7 10 10 1 1 9 9 1 1 8 8 5 5 17 17 6 6 19 19 5 5 20 20 5 5 21 21 4 4 9 9 10 10 22 22 11 11 23 23 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 6 6 16 16 12 12 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 12 8 9 3 12 9 16 8 17 8 17 13 20 13 20 14 21 14 21 7 18 7 18 12 19 12 19 6 18 6 18 4 16 4 16 15 22 15 22 15 23 15 23 2 3 2 3 14 24 14 24 13 24 13 24 -0.0178 -179.956 0.019 -0.0115 179.9807 0.0103 179.9966 37.6187 -142.9816 -142.9768 36.4229 179.7067 0.4316 0.3047 -178.9703 179.9081 0.3638 -0.6766 179.779 0.8551 -179.709 -179.1114 0.3246 -0.0122 -179.9655 179.9563 0.003 179.8738 0.4795 0.5066 -178.8878 0.0016 -179.9844 179.958 -0.028 0.1869 -179.7915 179.4638 -0.5145 0.5582 -179.5784 -179.8965 -0.0331 179.6246 -0.3843 -0.3913 179.5998 -0.3092 179.8235 179.6691 -0.1982 -0.0643 179.8031 -179.9276 -0.0602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5529 LenP2D= 18592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.01D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00345 0.01084 0.01463 0.01502 0.01725 0.01749 0.01953 0.01955 0.01982 0.02030 0.02053 0.02071 0.02102 0.02104 0.02110 0.02114 0.02121 0.02130 0.02216 0.02562 0.02788 0.05998 0.12817 0.15353 0.15998 0.16000 0.16000 0.16009 0.16020 0.16085 0.16294 0.16797 0.21946 0.22002 0.22141 0.22543 0.23055 0.23859 0.24616 0.25295 0.25816 0.26896 0.29083 0.33065 0.33958 0.34153 0.34827 0.34878 0.34889 0.34927 0.35031 0.35588 0.36385 0.37088 0.39059 0.40058 0.41510 0.41751 0.42785 0.45373 0.45774 0.46001 0.47535 0.48178 0.49778 0.52219 0.54827 0.58182 0.97856 RFO step: Lambda=-1.53190345D-07. 1 2 0.00065394 0.00000040 0.00000022 0.00000013 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 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 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 2.74581 2.67759 2.65964 1.88078 2.35641 2.57985 2.77267 2.69658 2.69420 2.72986 2.63244 2.59566 2.07661 2.07068 2.70819 2.05162 2.65993 2.07061 2.66418 2.07295 2.80524 2.67847 2.07041 2.67224 2.06988 2.07008 1.91139 1.89886 1.81137 2.15498 2.06561 2.06260 2.07423 1.88571 2.32324 2.21486 2.02112 2.04721 2.16376 2.00225 2.11718 1.84353 2.23952 2.20014 2.10689 2.09640 2.07990 2.11354 2.07804 2.09161 1.97278 2.08149 2.22892 2.10118 2.09079 2.09121 2.09457 2.09264 2.09597 2.08759 2.09693 2.09867 2.14266 1.91543 2.22510 0.00048 3.14131 -0.00095 0.00035 -3.14134 0.00016 3.14153 -0.00212 3.13973 3.13907 -0.00226 3.14043 -0.00146 -0.00077 3.14053 -3.14055 0.00074 0.00067 -3.14122 0.00008 -3.14147 -3.14065 0.00099 0.00099 -3.14110 -3.14140 -0.00031 -3.14158 -0.00003 -0.00025 3.14130 -0.00073 3.14110 3.14135 0.00000 0.00026 -3.14134 -3.14104 0.00055 -0.00006 -3.14159 -3.14135 0.00031 3.13895 -0.00275 -0.00290 3.13858 0.00036 -3.14135 -3.14122 0.00025 -0.00046 3.14125 3.14106 -0.00041 -0.00002 0.00003 -0.00006 0.00002 -0.00003 0.00008 -0.00007 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00009 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00006 0.00003 0.00004 -0.00002 0.00002 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00005 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00006 -0.00001 -0.00001 -0.00005 0.00020 0.00006 -0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00002 -0.00002 0.00001 0.00002 0.00014 0.00000 0.00002 0.00004 0.00002 0.00002 0.00002 0.00009 -0.00007 0.00006 -0.00004 -0.00001 0.00004 0.00005 -0.00009 0.00005 0.00000 -0.00005 0.00002 -0.00010 0.00008 -0.00010 0.00010 0.00000 0.00004 0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00010 -0.00001 -0.00009 -0.00004 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00009 0.00000 -0.00008 -0.00034 0.00039 0.00067 0.00007 -0.00008 -0.00011 0.00005 -0.00013 -0.00012 -0.00027 -0.00027 -0.00016 -0.00017 -0.00001 -0.00003 0.00005 0.00018 -0.00009 0.00004 0.00006 0.00018 -0.00030 -0.00018 -0.00070 -0.00023 -0.00037 0.00011 0.00005 -0.00008 0.00004 -0.00009 0.00052 0.00034 0.00006 -0.00012 0.00003 0.00015 0.00005 0.00016 0.00016 0.00011 0.00003 -0.00002 0.00004 -0.00012 0.00023 0.00007 0.00004 0.00015 -0.00007 0.00004 -0.00014 -0.00025 -0.00009 -0.00020 -0.00029 0.00031 -0.00007 0.00004 0.00008 0.00018 -0.00036 -0.00007 0.00006 -0.00010 0.00001 0.00001 0.00003 0.00006 -0.00008 -0.00002 -0.00006 0.00002 -0.00003 -0.00004 -0.00038 -0.00001 -0.00003 -0.00006 -0.00004 -0.00004 0.00001 -0.00023 0.00017 -0.00006 0.00008 -0.00002 -0.00018 -0.00019 0.00037 -0.00008 0.00005 0.00004 -0.00002 0.00024 -0.00022 0.00023 -0.00025 0.00002 -0.00004 -0.00005 0.00009 0.00003 -0.00001 -0.00002 -0.00022 -0.00002 0.00025 0.00007 -0.00001 -0.00006 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00028 0.00010 0.00018 -0.00044 0.00035 0.00091 -0.00010 0.00003 -0.00020 0.00000 -0.00009 -0.00006 0.00013 0.00016 0.00031 0.00040 0.00010 0.00018 -0.00015 -0.00032 0.00005 -0.00011 0.00039 0.00028 -0.00035 -0.00046 -0.00098 -0.00045 -0.00031 0.00023 0.00000 0.00012 -0.00003 0.00009 0.00075 0.00053 0.00023 0.00001 -0.00008 -0.00027 -0.00017 -0.00035 -0.00022 -0.00020 -0.00005 -0.00004 -0.00027 -0.00013 -0.00003 0.00010 -0.00008 -0.00029 0.00010 -0.00010 0.00023 0.00043 0.00022 0.00042 -0.00030 0.00027 -0.00001 0.00003 0.00008 0.00013 -0.00017 -0.00001 0.00003 -0.00010 -0.00001 0.00002 0.00001 0.00002 -0.00006 0.00000 -0.00004 0.00000 -0.00002 -0.00002 -0.00024 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 -0.00014 0.00011 0.00000 0.00003 -0.00003 -0.00014 -0.00014 0.00027 -0.00003 0.00005 -0.00002 0.00000 0.00015 -0.00014 0.00013 -0.00015 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00002 -0.00001 -0.00012 -0.00003 0.00015 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00019 0.00009 0.00009 -0.00077 0.00074 0.00158 -0.00003 -0.00005 -0.00031 0.00005 -0.00022 -0.00018 -0.00015 -0.00011 0.00016 0.00023 0.00009 0.00016 -0.00011 -0.00014 -0.00004 -0.00007 0.00045 0.00046 -0.00065 -0.00064 -0.00169 -0.00067 -0.00067 0.00034 0.00005 0.00004 0.00002 0.00000 0.00127 0.00087 0.00029 -0.00011 -0.00005 -0.00012 -0.00012 -0.00019 -0.00005 -0.00009 -0.00002 -0.00006 -0.00023 -0.00025 0.00019 0.00017 -0.00005 -0.00014 0.00003 -0.00006 0.00009 0.00018 0.00013 0.00022 2.74551 2.67786 2.65963 1.88081 2.35649 2.57998 2.77250 2.69657 2.69423 2.72976 2.63243 2.59569 2.07662 2.07071 2.70813 2.05162 2.65989 2.07061 2.66416 2.07293 2.80500 2.67846 2.07040 2.67221 2.06987 2.07006 1.91141 1.89873 1.81148 2.15498 2.06564 2.06257 2.07409 1.88558 2.32352 2.21483 2.02117 2.04719 2.16376 2.00240 2.11703 1.84366 2.23937 2.20016 2.10688 2.09638 2.07993 2.11356 2.07802 2.09160 1.97266 2.08146 2.22907 2.10121 2.09079 2.09118 2.09457 2.09264 2.09598 2.08757 2.09692 2.09869 2.14247 1.91552 2.22519 -0.00029 -3.14114 0.00063 0.00032 -3.14139 -0.00016 3.14158 -0.00234 3.13955 3.13892 -0.00237 3.14059 -0.00123 -0.00068 3.14069 -3.14065 0.00061 0.00063 -3.14129 0.00053 -3.14101 -3.14130 0.00035 -0.00069 3.14141 3.14112 0.00003 -3.14153 0.00001 -0.00024 3.14130 0.00054 -3.14121 -3.14155 -0.00011 0.00021 -3.14146 -3.14115 0.00036 -0.00011 3.14151 -3.14137 0.00025 3.13872 -0.00300 -0.00271 3.13876 0.00032 -3.14149 -3.14119 0.00019 -0.00037 3.14144 3.14119 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000022 0.003459 0.000654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.953837e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 4 6 16 25 16 12 7 10 11 8 9 8 17 18 12 19 13 20 14 21 16 15 22 15 23 24 1.453 1.4169 1.4074 0.9953 1.247 1.3652 1.4672 1.427 1.4257 1.4446 1.393 1.3736 1.0989 1.0958 1.4331 1.0857 1.4076 1.0957 1.4098 1.097 1.4845 1.4174 1.0956 1.4141 1.0953 1.0954 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 16 1 7 7 10 1 1 8 5 5 8 6 6 7 6 6 12 5 5 13 5 5 14 4 4 9 10 10 15 11 11 15 13 13 14 2 2 3 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 25 12 10 11 11 8 9 9 8 17 17 7 18 18 12 19 19 13 20 20 14 21 21 9 16 16 15 22 22 15 23 23 14 24 24 3 12 12 109.5144 108.7968 103.784 123.471 118.3506 118.1784 118.8445 108.0434 133.1121 126.9019 115.8016 117.2965 123.9742 114.7205 121.3053 105.6263 128.3148 126.0589 120.7156 120.1151 119.1693 121.0969 119.0628 119.8403 113.0319 119.2606 127.7075 120.3889 119.7936 119.8176 120.0102 119.8993 120.0905 119.61 120.1452 120.2448 122.7653 109.7459 127.4888 -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 = -0.0001|-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 6 4 4 25 25 1 1 10 10 11 11 7 7 11 11 7 7 10 10 1 1 9 9 1 1 8 8 5 5 17 17 6 6 19 19 5 5 20 20 5 5 21 21 4 4 9 9 10 10 22 22 11 11 23 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 6 6 16 16 12 12 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 12 8 9 3 12 9 16 8 17 8 17 13 20 13 20 14 21 14 21 7 18 7 18 12 19 12 19 6 18 6 18 4 16 4 16 15 22 15 22 15 23 15 23 2 3 2 3 14 24 14 24 13 24 13 0.0276 -180.0163 -0.0544 0.02 -179.9857 0.0089 179.9962 -0.1217 179.8934 179.8556 -0.1293 179.9333 -0.0836 -0.044 179.9391 -179.9401 0.0426 0.0384 -179.9788 0.0046 -179.9932 -179.9458 0.0564 0.057 180.0281 180.0113 -0.0176 -179.9991 -0.0015 -0.0144 179.9832 -0.042 -180.028 -180.014 0.0001 0.015 -179.9855 -179.9683 0.0313 -0.0036 180.0003 -179.9862 0.0177 179.8484 -0.1576 -0.1664 179.8276 0.0208 -179.9863 -179.9787 0.0142 -0.0265 179.9806 179.9696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:15,13,14,10,11,7,8,9,5,6,12,16,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:25OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;;s1;s5;s6s7;s6;s5;s5;s4s9;s10;s11;s13s14;s2s3s12;s7;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.490892 0.000000 4.329060 2.240905 0.000000 1.365148 3.609137 3.017495 0.000000 4.300990 7.866547 8.446128 5.649321 0.000000 1.423888 4.115994 4.676042 2.263469 3.824238 0.000000 2.832757 6.564378 7.002141 4.179602 1.469761 2.455742 0.000000 2.441937 5.386064 6.115514 3.599271 2.482172 1.442286 1.344119 0.000000 2.267221 2.789769 3.749515 2.286947 5.078194 1.373790 3.786242 2.600807 0.000000 5.199338 8.245685 9.098545 6.485538 1.404797 4.453170 2.506202 3.041043 5.531107 0.000000 5.105888 8.949960 9.353416 6.458269 1.406799 4.877855 2.480166 3.656194 6.178099 2.429387 0.000000 2.196984 2.327620 2.439413 1.344964 6.040446 2.240399 4.620310 3.677055 1.448157 6.670096 7.012494 0.000000 6.553965 9.592458 10.490104 7.859383 2.427643 5.834091 3.782587 4.407270 6.897143 1.397496 2.798774 8.058038 0.000000 6.479216 10.199541 10.709268 7.835681 2.428110 6.161330 3.764426 4.848730 7.421936 2.799095 1.396014 8.340754 2.421657 0.000000 7.103115 10.490078 11.225892 8.453794 2.804645 6.566290 4.274220 5.154078 7.734706 2.423516 2.423291 8.802833 1.398035 1.399438 0.000000 3.618768 1.380180 1.204367 2.488817 7.495729 3.675486 6.088776 5.089629 2.609285 8.065663 8.477592 1.475781 9.450219 9.800818 10.238433 0.000000 2.502017 6.752008 6.829727 3.850043 2.178294 2.718595 1.097733 2.128181 4.087572 3.384228 2.723187 4.594173 4.553575 4.087906 4.836274 6.061272 0.000000 3.404780 5.496911 6.593333 4.405878 2.757079 2.142450 2.137995 1.096439 2.865293 2.853314 4.017680 4.188467 4.137053 5.006117 5.057171 5.473558 3.114478 0.000000 3.322902 2.594196 4.157664 3.310834 5.528192 2.223760 4.402053 3.090058 1.075404 5.763478 6.700478 2.243766 7.071001 7.848142 8.011680 2.953607 4.895167 2.961314 0.000000 5.049638 7.636213 8.643101 6.231710 2.166469 4.131038 2.733156 2.824112 5.037039 1.089030 3.418426 6.248521 2.157196 3.888074 3.408631 7.571141 3.695965 2.416945 5.147406 0.000000 4.875788 8.931765 9.111417 6.179527 2.168240 4.907473 2.689320 3.908600 6.228783 3.418295 1.089404 6.880084 3.888172 2.156530 3.409275 8.329969 2.546770 4.475623 6.870447 4.321604 0.000000 7.332679 10.046191 11.094224 8.592049 3.413880 6.501906 4.660718 5.102022 7.449183 2.157197 3.888126 8.678779 1.089363 3.409126 2.159459 10.017806 5.491049 4.663779 7.500267 2.480985 4.977520 0.000000 7.214656 11.059348 11.461532 8.554553 3.415079 7.019031 4.635350 5.771041 8.298533 3.888555 2.156544 9.142347 3.408706 1.089461 2.160340 10.600846 4.796497 5.990501 8.768241 4.977531 2.481198 4.308575 0.000000 8.191570 11.531577 12.308175 9.542711 3.893605 7.643130 5.363158 6.222978 8.790873 3.410101 3.409229 9.881735 2.160150 2.160682 1.088961 11.311448 5.905043 6.065604 9.026626 4.306930 4.306821 2.488124 2.487732 0.000000 5.414563 0.997447 2.359357 4.425972 8.863704 5.108921 7.559719 6.382864 3.787212 9.227436 9.943179 3.222084 10.568308 11.193891 11.479285 1.982024 7.726067 6.470119 3.535630 8.595120 9.909393 10.998109 12.049313 12.516775 0.000000 2.3822042 0.1677097 0.1588920 -9.98908 -9.96975 -9.93447 -9.93274 -9.92829 -9.92749 -9.91599 -9.91550 -9.91532 -9.91507 -9.91478 -1.09381 -1.04767 -0.95950 -0.82284 -0.80150 -0.77517 -0.73292 -0.69211 -0.68049 -0.65364 -0.60073 -0.58208 -0.56165 -0.53961 -0.51754 -0.48482 -0.47744 -0.44971 -0.44635 -0.43077 -0.42179 -0.41561 -0.41421 -0.40784 -0.39474 -0.38820 -0.36833 -0.36023 -0.34791 -0.34272 -0.31597 -0.31489 -0.30683 -0.28984 -0.28489 -0.25984 -0.25670 -0.24739 -0.24120 -0.21303 -0.10839 -0.08553 -0.04793 -0.03251 0.01858 0.02618 0.04684 0.04824 0.08297 0.08432 0.08827 0.10258 0.12235 0.12609 0.13392 0.13689 0.15422 0.15853 0.17538 0.18245 0.19917 0.20267 0.21084 0.21639 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71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.87088 -18.81710 -18.77677 -14.07120 -10.05579 -9.98908 -9.96975 -9.93447 -9.93274 -9.92829 -9.92749 -9.91599 -9.91550 -9.91532 -9.91507 -9.91478 -1.09381 -1.04767 -0.95950 -0.82284 -0.80150 -0.77517 -0.73292 -0.69211 -0.68049 -0.65364 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3.442673 3.439577 10.023073 2.183677 2.181772 1.095441 11.471351 5.945469 6.266070 9.171631 4.338493 4.345090 2.512295 2.515021 0.000000 5.448475 0.995268 2.405315 4.400858 8.973670 5.169829 7.650782 6.434426 3.835601 9.326746 10.133479 3.231707 10.707120 11.419662 11.684498 1.968268 7.769221 6.509975 3.633339 8.643366 10.114745 11.116981 12.307611 12.740968 0.000000 2.3446152 0.1640445 0.1533175 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= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5503 LenP2D= 18451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.90D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -741.827081000801 -741.760581278550 0.066499722250 -742.003124115094 -0.242542836544 -741.984818752873 0.018305362221 -742.085185937218 -0.100367184345 -742.095366004616 -0.010180067398 -742.096165639580 -0.000799634964 -742.096344775726 -0.000179136146 -742.096381988621 -0.000037212895 -742.096383830675 -0.000001842053 -742.096441700177 -0.000057869503 -742.096441622773 0.000000077405 -742.096441816535 -0.000000193762 -742.096441835209 -0.000000018674 -742.096441844892 -0.000000009683 -742.096441845552 -0.000000000661 -742.096441845556 -0.000000000004 -742.096441845562 -0.000000000006 -742.096441846 18 7.394084448272e+02 -3.596819392889e+03 1.183113336996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34145431e+00 -1.55336736e+00 -5.04658491e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.026940228 -0.009848413 -0.002913864 -0.004458290 -0.030389539 -0.009471382 0.047434348 0.052101848 0.015955308 0.050425152 0.031038464 0.009507234 0.013590080 0.004470336 0.001424990 -0.017225038 -0.000976662 0.000270292 -0.021119673 0.014415888 0.003226961 0.021398358 -0.017660214 -0.002578940 0.013502563 0.003528070 0.001010191 0.000796572 -0.008524419 0.000279713 -0.000937758 0.007123457 0.000849294 -0.016310465 -0.014917986 -0.004649208 -0.001410771 -0.010687001 0.002662048 -0.006202148 0.008224899 -0.004201951 -0.011452788 -0.001442815 -0.001298713 -0.034306416 -0.025803074 -0.007797940 0.003833987 0.000163616 -0.002878316 -0.002575889 0.000957801 -0.000374170 -0.001316052 -0.006697300 -0.002138242 0.003050779 -0.002396352 0.002467578 0.002479520 0.003822505 -0.000906226 -0.001698492 -0.003694735 0.001515247 -0.002620495 0.002892041 -0.001525537 -0.004464872 -0.000759356 -0.000031209 -0.003471985 0.005058944 0.001596844 0.052101848 0.014589527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -742.111999067872 -742.112058594888 -0.000059527016 -742.112058469432 0.000000125456 -742.112058854046 -0.000000384614 -742.112059039544 -0.000000185498 -742.112059049640 -0.000000010096 -742.112059050538 -0.000000000898 -742.112059050703 -0.000000000166 -742.112059050716 -0.000000000012 -742.112059050712 0.000000000003 -742.112059051 10 7.386405182717e+02 -3.572506727766e+03 1.171461278848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.860771 -18.824309 -18.780880 -14.073785 -10.058672 -9.993777 -9.971622 -9.936792 -9.936277 -9.935943 -9.934452 -9.924255 -9.923960 -9.923467 -9.923008 -9.922158 -1.054617 -1.029671 -0.951398 -0.821642 -0.797370 -0.765162 -0.729075 -0.692299 -0.680571 -0.648242 -0.602596 -0.569290 -0.559383 -0.541683 -0.509855 -0.483930 -0.476385 -0.446957 -0.431560 -0.430684 -0.425154 -0.414498 -0.411280 -0.400889 -0.389702 -0.388513 -0.360638 -0.356224 -0.351240 -0.341035 -0.323532 -0.313459 -0.306592 -0.290109 -0.280919 -0.274158 -0.262275 -0.247766 -0.243493 -0.209293 -0.118062 -0.095024 -0.053727 -0.034290 0.000311 0.015576 0.030693 0.041783 0.076385 0.082041 0.090504 0.093163 0.114196 0.119011 0.126140 0.128290 0.138222 0.151722 0.164068 0.174629 0.195035 0.201090 0.206377 0.218796 0.230382 0.241961 0.248390 0.248886 0.256950 0.256994 0.266178 0.279552 0.282973 0.301960 0.313819 0.325543 0.331075 0.332428 0.340237 0.353066 0.358543 0.359212 0.359943 0.373334 0.374548 0.381026 0.392680 0.398386 0.399836 0.412932 0.418101 0.422486 0.440979 0.446539 0.450424 0.463401 0.472247 0.484532 0.500499 0.504004 0.523996 0.550734 0.560437 0.562859 0.578246 0.592855 0.605879 0.615361 0.628173 0.632798 0.648764 0.655798 0.690760 0.724550 0.736560 0.736741 0.772265 0.787798 0.800940 0.818749 0.855578 0.883902 0.894818 0.903402 0.929714 0.939699 0.958316 0.975560 0.989425 1.025467 1.029274 1.053060 1.081658 1.124322 1.131501 1.173058 1.223211 1.276754 1.303017 1.340582 1.390427 1.427696 1.470152 1.572574 1.681023 1.717785 22.233577 22.388731 22.427857 22.498046 22.536996 22.547355 22.589037 22.639297 22.671726 22.716626 22.738372 22.764352 31.463487 41.437167 41.480379 41.522377 29.115760 29.116305 29.116910 22.047638 15.956790 15.954220 15.952180 15.953478 15.955045 15.953032 15.954434 15.954562 15.955787 15.955872 15.954694 15.955793 2.390862 2.517965 2.853322 2.174038 1.514643 1.749764 1.675906 1.605260 1.707786 1.872973 1.609076 1.601119 1.645032 1.568823 1.805340 1.205308 1.216438 1.650569 1.417431 1.508306 1.859230 1.942331 1.393844 1.703407 1.331077 1.415807 1.851513 1.826018 0.954592 2.215058 1.453467 1.384578 1.234976 2.283932 1.934051 2.112875 1.280064 2.495060 1.135077 1.370839 1.907421 1.840017 1.376526 1.701250 2.979752 1.861115 1.608111 1.904742 1.394911 1.489041 1.742558 1.645283 1.324476 1.170300 1.355984 1.377945 2.526931 1.398556 1.616254 1.803121 1.481708 1.588366 1.342866 1.112116 1.394791 1.271653 1.920384 1.683436 1.284084 1.468276 1.431071 1.278547 1.431788 1.481866 1.327485 1.584568 1.748663 1.436269 1.555009 1.663686 1.923120 1.557130 1.417431 1.858878 1.491282 2.088575 2.242516 1.950920 1.465153 2.129861 2.546312 2.269914 2.081326 1.550015 2.334477 1.521062 2.329587 1.507924 2.138306 2.936542 1.887207 2.094291 2.244690 1.956606 2.705971 2.149305 3.220360 2.398227 2.683699 2.528089 2.237520 2.372216 2.447572 2.613116 2.533824 2.608046 2.423617 2.603845 2.505844 2.808475 2.797250 2.895778 2.878958 2.774458 2.891772 2.817470 2.906507 2.879576 2.723043 2.988897 3.031935 2.766260 2.914820 2.624036 2.977421 2.622844 2.763430 2.687473 2.838700 2.854263 3.998304 2.990750 2.893733 4.789239 5.226912 5.235676 57.412833 57.410588 57.409335 57.408332 57.405522 57.395804 57.397625 57.393455 57.396685 57.394023 57.392620 57.380639 80.064935 105.853980 105.842459 105.841922 7.386405182717D+02 PT1404.800S Sat Feb 3 13:28:32 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 O O O N C C C C C C C C C C C C H H H H H H H H H -0.189213 -0.434336 -0.185547 0.008339 0.421045 0.363817 -0.266521 -0.343571 -0.467614 -0.397232 -0.398691 0.038208 -0.237819 -0.229240 -0.236281 0.138382 0.262556 0.258462 0.301379 0.248520 0.247331 0.233424 0.234647 0.236733 0.393222 0.00000 -9.99378 -9.97162 -9.93679 -9.93628 -9.93594 -9.93445 -9.92425 -9.92396 -9.92347 -9.92301 -9.92216 -1.05462 -1.02967 -0.95140 -0.82164 -0.79737 -0.76516 -0.72907 -0.69230 -0.68057 -0.64824 -0.60260 -0.56929 -0.55938 -0.54168 -0.50986 -0.48393 -0.47638 -0.44696 -0.43156 -0.43068 -0.42515 -0.41450 -0.41128 -0.40089 -0.38970 -0.38851 -0.36064 -0.35622 -0.35124 -0.34104 -0.32353 -0.31346 -0.30659 -0.29011 -0.28092 -0.27416 -0.26227 -0.24777 -0.24349 -0.20929 -0.11806 -0.09502 -0.05373 -0.03429 0.00031 0.01558 0.03069 0.04178 0.07639 0.08204 0.09050 0.09316 0.11420 0.11901 0.12614 0.12829 0.13822 0.15172 0.16407 0.17463 0.19504 0.20109 0.20638 0.21880 0.23038 0.24196 0.24839 0.24889 0.25695 0.25699 0.26618 0.27955 0.28297 0.30196 0.31382 0.32554 0.33108 0.33243 0.34024 0.35307 0.35854 0.35921 0.35994 0.37333 0.37455 0.38103 0.39268 0.39839 0.39984 0.41293 0.41810 0.42249 0.44098 0.44654 0.45042 0.46340 0.47225 0.48453 0.50050 0.50400 0.52400 0.55073 0.56044 0.56286 0.57825 0.59285 0.60588 0.61536 0.62817 0.63280 0.64876 0.65580 0.69076 0.72455 0.73656 0.73674 0.77226 0.78780 0.80094 0.81875 0.85558 0.88390 0.89482 0.90340 0.92971 0.93970 0.95832 0.97556 0.98942 1.02547 1.02927 1.05306 1.08166 1.12432 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13263 0.85893 0.97886 0.91800 0.99326 1.11922 1.22791 0.25738 0.28845 0.44581 1.13237 0.85938 0.95456 0.89181 1.09707 1.07823 1.26637 0.31812 0.31182 0.51842 1.13257 0.85910 0.98092 0.86054 1.16654 1.19001 1.00870 0.29690 0.34806 0.36280 1.16046 0.82946 0.95218 0.86065 0.69149 1.09670 0.89935 0.02428 0.22063 0.27222 1.17438 0.81395 0.75796 0.41693 0.90862 0.91907 0.77296 -0.13341 -0.32039 0.20940 1.17449 0.81382 0.78338 0.34318 0.96909 0.74326 0.81432 -0.13809 -0.07714 0.19923 1.17442 0.81394 0.75874 0.55216 0.91730 0.95188 0.72682 0.00184 0.14792 0.22731 1.17429 0.81401 0.74597 0.54956 0.89389 0.94650 0.80009 0.04057 0.12485 0.25127 1.17428 0.81410 0.74636 0.56470 0.87876 0.96006 0.81203 0.03994 0.20813 0.25558 1.17438 0.81402 0.75205 0.55952 0.92964 0.92398 0.75671 0.09794 0.12637 0.24011 1.17441 0.81403 0.75489 0.55603 0.92461 0.93111 0.74812 0.07628 0.16157 0.24589 1.17436 0.81398 0.77577 0.37508 0.91217 0.86485 0.82185 -0.04421 -0.01736 0.24085 1.17442 0.81411 0.75515 0.53132 0.91659 0.93701 0.75053 -0.00667 0.12224 0.24306 1.17441 0.81413 0.75496 0.53320 0.92607 0.92916 0.75073 0.04736 0.06501 0.24027 1.17443 0.81415 0.75783 0.53261 0.94137 0.91028 0.74420 0.14369 -0.02327 0.23898 1.17461 0.81387 0.80405 0.24362 0.91776 0.79197 0.73756 0.14669 0.07949 0.16527 0.51227 0.23002 0.51359 0.24902 0.50504 0.20427 0.51786 0.25772 0.51513 0.24845 0.51556 0.25419 0.51544 0.25157 0.51516 0.25032 0.47139 0.13739 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 O O O N C C C C C C C C C C C C H H H H H H H H H -0.220445 -0.428151 -0.206126 -0.007419 0.480548 0.374468 -0.272323 -0.341017 -0.453950 -0.374722 -0.386947 0.082654 -0.237745 -0.235293 -0.234270 0.125119 0.257711 0.237390 0.290685 0.224425 0.236424 0.230248 0.232993 0.234520 0.391222 0.00000 -1.55278557e+00 -1.68874267e+00 1.35652223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9468 -4.2924 0.3448 5.8413 -83.0698 -87.6321 -96.4867 -18.7725 1.4711 -0.2785 5.9931 1.4308 -7.4238 -18.7725 1.4711 -0.2785 -86.9556 -9.6544 12.1413 -28.1075 -101.3993 12.6250 24.4274 4.2809 5.6725 5.4642 -6937.5951 -601.9474 -104.9225 -643.1265 72.0570 -52.8996 15.7027 26.6736 20.8509 -1293.6894 -1394.1960 -133.0736 2.5511 13.7607 -0.7419 0 -742.1120591 4.622E-9 4.345E-5 4.4556915,1.0637386,-5.5194302,-13.9569221,1.0936993,-0.2070891 C01 [X(C12H9N1O3)] -1.5527856 -1.6887427 0.1356522 @ 0.000004762 0.000051682 0.000089603 0.000004475 0.000067866 -0.000004524 0.000008364 -0.000049551 0.000008246 -0.000056461 0.000057200 -0.000010482 0.000080781 -0.000002825 -0.000002462 -0.000014531 -0.000097917 -0.000126132 -0.000059109 -0.000029797 0.000003950 0.000029240 0.000029424 -0.000008654 0.000044141 0.000084721 0.000102534 -0.000032932 0.000002842 -0.000008358 -0.000037021 0.000004754 0.000005116 0.000114427 -0.000150852 -0.000052880 0.000022876 0.000021185 0.000000868 0.000011945 -0.000011669 -0.000008285 0.000003322 0.000005416 0.000009937 -0.000114506 0.000019944 -0.000010332 0.000004110 0.000004042 0.000002241 -0.000021784 -0.000002001 -0.000000452 -0.000025992 0.000006534 0.000006639 0.000002670 0.000008195 0.000007015 -0.000004054 -0.000013353 0.000004201 -0.000003153 0.000007711 -0.000007196 0.000008206 -0.000008834 0.000012362 0.000014112 -0.000007341 -0.000008923 0.000016111 0.000002625 -0.000004032 206.1332999999999 AuxInfo=1/0/N:15,13,14,10,11,7,8,9,5,6,12,16,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:25OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;;s1;s5;s6s7;s6;s5;s5;s4s9;s10;s11;s13s14;s2s3s12;s7;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000249436 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:15,13,14,10,11,7,8,9,5,6,12,16,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:25OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;;s1;s5;s6s7;s6;s5;s5;s4s9;s10;s11;s13s14;s2s3s12;s7;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23545.inp" -scrdir="/scratch/" chk=000249436-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 000249436 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000158 0.000044 0.009788 0.002546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.738533e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 920.2929058462 178 420 178 56 56 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 25 25 25 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 0 206.1332999999999 AuxInfo=1/0/N:15,13,14,10,11,7,8,9,5,6,12,16,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:25OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;;s1;s5;s6s7;s6;s5;s5;s4s9;s10;s11;s13s14;s2s3s12;s7;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.555165 0.000000 4.315011 2.331382 0.000000 1.453019 3.637447 2.917635 0.000000 4.361129 7.979546 8.506612 5.798589 0.000000 1.416922 4.188748 4.691847 2.344013 3.872681 0.000000 2.897522 6.663989 7.056612 4.331579 1.467235 2.488198 0.000000 2.463617 5.439719 6.132430 3.701162 2.541589 1.444577 1.373565 0.000000 2.273965 2.842919 3.773849 2.334201 5.139018 1.393028 3.828902 2.603440 0.000000 5.338867 8.337735 9.210818 6.707811 1.426969 4.524711 2.549202 3.080356 5.582212 0.000000 5.130366 9.147836 9.421904 6.579256 1.425711 4.965721 2.484376 3.788414 6.313044 2.447509 0.000000 2.218172 2.365629 2.451878 1.365196 6.106027 2.251628 4.680578 3.685151 1.433114 6.760740 7.112067 0.000000 6.689224 9.721626 10.616939 8.082025 2.463609 5.928432 3.828481 4.484996 6.984613 1.407575 2.819561 8.167522 0.000000 6.527889 10.427754 10.803750 7.979220 2.469115 6.275274 3.790559 5.001952 7.584850 2.828161 1.409824 8.464025 2.447295 0.000000 7.205258 10.690181 11.350824 8.648387 2.853448 6.686007 4.319629 5.287722 7.879600 2.451271 2.445705 8.933904 1.417385 1.414087 0.000000 3.641780 1.407421 1.246959 2.459377 7.572652 3.702475 6.158484 5.109985 2.619131 8.162132 8.596301 1.484470 9.569200 9.945305 10.386351 0.000000 2.519415 6.813283 6.833103 3.956476 2.182637 2.693888 1.098894 2.116283 4.084181 3.495379 2.635948 4.616282 4.646241 4.044486 4.871726 6.091468 0.000000 3.419237 5.525905 6.604710 4.490597 2.833850 2.147418 2.156724 1.095759 2.854929 2.827921 4.233850 4.175512 4.197324 5.252110 5.242395 5.473721 3.105766 0.000000 3.333308 2.672300 4.237125 3.368506 5.556954 2.234835 4.409548 3.060111 1.085670 5.735080 6.847724 2.250364 7.096533 8.025703 8.138609 2.994844 4.868686 2.907163 0.000000 5.245842 7.670817 8.779124 6.502648 2.192223 4.194145 2.799585 2.805006 5.040193 1.095720 3.447097 6.337912 2.164552 3.923782 3.437755 7.658543 3.877161 2.185470 5.011712 0.000000 4.841181 9.151216 9.150415 6.244705 2.180688 4.986213 2.676044 4.049331 6.376611 3.441414 1.096959 6.970415 3.916519 2.174849 3.438927 8.443725 2.354424 4.725669 7.058423 4.355870 0.000000 7.496629 10.149661 11.239350 8.841714 3.453793 6.596668 4.716603 5.162150 7.520014 2.171214 3.915175 8.790408 1.095615 3.439844 2.180295 10.135813 5.618530 4.668112 7.483655 2.486012 5.012134 0.000000 7.234719 11.321849 11.546098 8.669209 3.458092 7.139460 4.658012 5.942544 8.485878 3.923493 2.174141 9.270456 3.441956 1.095335 2.180032 10.754823 4.715541 6.281362 8.993958 5.019116 2.501653 4.347551 0.000000 8.298985 11.748018 12.443644 9.743102 3.948886 7.773479 5.414995 6.366603 8.949858 3.442673 3.439577 10.023073 2.183677 2.181772 1.095441 11.471351 5.945469 6.266070 9.171631 4.338494 4.345090 2.512295 2.515021 0.000000 5.448475 0.995268 2.405316 4.400859 8.973670 5.169829 7.650783 6.434427 3.835602 9.326746 10.133479 3.231708 10.707120 11.419663 11.684499 1.968269 7.769221 6.509975 3.633340 8.643366 10.114745 11.116981 12.307612 12.740969 0.000000 C12H9NO3 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 0 206.1332999999999 AuxInfo=1/0/N:15,13,14,10,11,7,8,9,5,6,12,16,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:25OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;;s1;s5;s6s7;s6;s5;s5;s4s9;s10;s11;s13s14;s2s3s12;s7;s8;s9;s10;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.3446156 0.1640445 0.1533175 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= 6555 NPrTT= 34293 LenC2= 5503 LenP2D= 18451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.90D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -741.850174626978 -741.729791502106 0.120383124872 -742.003837382894 -0.274045880788 -741.971721571540 0.032115811354 -742.088473701848 -0.116752130308 -742.110413230070 -0.021939528222 -742.111793999017 -0.001380768947 -742.111991516123 -0.000197517106 -742.112055689744 -0.000064173621 -742.112061789022 -0.000006099277 -742.112064966121 -0.000003177100 -742.112064488508 0.000000477613 -742.112065208986 -0.000000720478 -742.112065216216 -0.000000007230 -742.112065251591 -0.000000035374 -742.112065253826 -0.000000002235 -742.112065254113 -0.000000000288 -742.112065254109 0.000000000005 -742.112065254121 -0.000000000013 -742.112065254 19 7.386404662640e+02 -3.572506602831e+03 1.171461165466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781559. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.76D-15 1.28D-09 XBig12= 1.27D+03 2.81D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.76D-15 1.28D-09 XBig12= 3.07D+02 3.78D+00. 75 vectors produced by pass 2 Test12= 8.76D-15 1.28D-09 XBig12= 1.57D+00 1.07D-01. 75 vectors produced by pass 3 Test12= 8.76D-15 1.28D-09 XBig12= 1.72D-03 4.22D-03. 66 vectors produced by pass 4 Test12= 8.76D-15 1.28D-09 XBig12= 6.17D-07 6.66D-05. 15 vectors produced by pass 5 Test12= 8.76D-15 1.28D-09 XBig12= 2.73D-11 5.58D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.28D-09 XBig12= 2.98D-15 6.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.819 -3.336 139.378 0.052 -0.025 57.327 661.899 -6.389 328.039 0.173 -0.036 83.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1034.099S Sat Feb 3 13:33:14 2018 -18.86077 -18.82431 -18.78088 -14.07379 -10.05867 -9.99378 -9.97163 -9.93680 -9.93628 -9.93595 -9.93446 -9.92426 -9.92396 -9.92347 -9.92301 -9.92216 -1.05462 -1.02967 -0.95140 -0.82164 -0.79737 -0.76516 -0.72908 -0.69230 -0.68057 -0.64824 -0.60260 -0.56929 -0.55938 -0.54168 -0.50986 -0.48393 -0.47639 -0.44696 -0.43156 -0.43068 -0.42515 -0.41450 -0.41128 -0.40089 -0.38970 -0.38851 -0.36064 -0.35623 -0.35124 -0.34104 -0.32353 -0.31346 -0.30659 -0.29011 -0.28092 -0.27416 -0.26228 -0.24777 -0.24349 -0.20929 -0.11806 -0.09503 -0.05373 -0.03429 0.00031 0.01557 0.03069 0.04177 0.07638 0.08203 0.09050 0.09316 0.11419 0.11901 0.12614 0.12829 0.13822 0.15172 0.16406 0.17462 0.19502 0.20108 0.20637 0.21879 0.23037 0.24193 0.24838 0.24887 0.25692 0.25699 0.26616 0.27953 0.28296 0.30194 0.31380 0.32555 0.33107 0.33242 0.34023 0.35305 0.35854 0.35920 0.35993 0.37334 0.37455 0.38102 0.39267 0.39839 0.39982 0.41293 0.41809 0.42249 0.44097 0.44653 0.45041 0.46340 0.47225 0.48452 0.50049 0.50401 0.52401 0.55073 0.56043 0.56286 0.57825 0.59286 0.60588 0.61536 0.62817 0.63280 0.64878 0.65580 0.69076 0.72456 0.73657 0.73673 0.77226 0.78778 0.80094 0.81875 0.85558 0.88390 0.89481 0.90339 0.92971 0.93968 0.95829 0.97555 0.98942 1.02545 1.02925 1.05305 1.08166 1.12432 1.13149 1.17306 1.22319 1.27673 1.30300 1.34057 1.39042 1.42767 1.47015 1.57257 1.68103 1.71779 22.23357 22.38873 22.42785 22.49804 22.53700 22.54735 22.58903 22.63929 22.67172 22.71662 22.73837 22.76435 31.46349 41.43717 41.48038 41.52238 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 O O O N C C C C C C C C C C C C H H H H H H H H H -0.220436 -0.428145 -0.206119 -0.007409 0.480541 0.374427 -0.272343 -0.341043 -0.453930 -0.374647 -0.386989 0.082634 -0.237758 -0.235288 -0.234270 0.125103 0.257730 0.237419 0.290693 0.224403 0.236442 0.230254 0.232987 0.234523 0.391221 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 O O O N C C C C C C C C C C C C -0.220436 -0.036924 -0.206119 -0.007409 0.480541 0.374427 -0.014614 -0.103624 -0.163237 -0.150245 -0.150547 0.082634 -0.007503 -0.002300 0.000253 0.125103 0.00000 1.55012924e+00 1.69655771e+00 1.95913233e-03 3.46818878e+02 -3.33610660e+00 1.39378137e+02 5.17806186e-02 -2.47159968e-02 5.73267867e+01 -6.1039 -0.0009 -0.0008 -0.0006 1.5485 11.0373 31.6294 40.2801 52.0427 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 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 31.5757 40.2724 52.0192 65.1243 98.5159 152.1809 180.1084 196.8290 259.0137 284.9979 336.0390 402.7344 402.7814 443.7974 496.9300 508.4545 550.3015 584.9034 614.9730 621.7087 646.1801 663.0307 694.5896 741.5953 746.3445 770.1049 836.0570 842.1268 848.5829 857.9742 882.5253 916.1914 924.4147 954.9667 978.7650 986.6724 988.0974 1002.3755 1025.7231 1045.7176 1084.4459 1113.0539 1174.7792 1193.0919 1201.3444 1239.2047 1254.7641 1296.1994 1304.1140 1339.7871 1379.3032 1386.2542 1421.9538 1442.0062 1483.3812 1553.4750 1583.3445 1608.7935 1646.9152 1674.2494 3112.6491 3125.0030 3128.1027 3138.3871 3141.9730 3152.3369 3168.3258 3260.5707 3525.2539 4.9553 8.6015 6.3170 6.4859 4.3035 6.3657 7.4909 4.1384 2.5555 7.1173 5.4813 7.9460 2.7728 5.4206 3.0604 6.3400 2.1447 6.0232 6.4316 2.1522 4.5907 3.7131 1.6734 5.4480 5.3938 1.8039 5.3240 1.4336 1.3635 9.1343 1.7900 7.2016 1.4349 8.2270 1.3526 1.2389 6.1351 1.3110 2.1987 3.1317 1.6543 1.3505 1.0762 1.1728 2.2725 3.7409 1.7811 1.5992 1.5447 1.2819 10.1666 6.9014 5.5371 2.4839 2.2926 6.7642 5.7383 5.8175 5.9493 9.4888 1.0917 1.0865 1.0870 1.0891 1.0908 1.0962 1.1016 1.0996 1.0642 0.0029 0.0082 0.0101 0.0162 0.0246 0.0869 0.1432 0.0945 0.1010 0.3406 0.3647 0.7593 0.2650 0.6290 0.4453 0.9657 0.3827 1.2141 1.4331 0.4901 1.1294 0.9617 0.4757 1.7653 1.7702 0.6303 2.1926 0.5990 0.5785 3.9616 0.8214 3.5616 0.7225 4.4205 0.7635 0.7106 3.5292 0.7761 1.3629 2.0177 1.1462 0.9858 0.8751 0.9836 1.9323 3.3846 1.6522 1.5831 1.5478 1.3558 11.3959 7.8140 6.5964 3.0431 2.9723 9.6177 8.4759 8.8714 9.5074 15.6712 6.2316 6.2517 6.2668 6.3201 6.3448 6.4183 6.5152 6.8878 7.7922 2.0433 0.2120 0.5126 0.8444 0.0514 0.4346 0.3033 0.0338 1.3957 0.3530 1.1963 14.9000 0.0462 0.0341 6.7328 6.2431 49.7336 2.2955 0.1087 104.7741 79.0833 11.2929 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