Gaussian 09 GINC-KIMIK2025 CBGUSER 000242890 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 205.14360319999992 0 1 AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26FO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22938.inp" -scrdir="/scratch/" chk=000242890.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 000242890 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 7 6 5 6 17 6 7 8 9 10 11 12 18 13 19 14 20 15 21 15 22 16 23 16 24 25 26 1.3323 1.2132 1.4334 1.408 1.0233 1.4999 1.3996 1.4039 1.4051 1.4115 1.3983 1.3965 1.0929 1.3958 1.095 1.3949 1.0864 1.3969 1.0897 1.4011 1.0898 1.3984 1.0903 1.3989 1.0897 1.0913 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 6 7 3 3 9 2 2 3 1 1 4 4 4 12 5 5 13 5 5 14 7 7 15 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14 3 3 3 4 4 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 17 17 7 8 8 9 10 10 3 4 4 4 11 11 12 18 18 13 19 19 14 20 20 15 21 21 15 22 22 16 23 23 16 24 24 12 25 25 14 26 26 126.0393 115.6238 118.2954 123.159 118.7751 117.9862 122.4653 117.1365 120.3976 123.6125 123.29 113.0573 118.9464 118.2531 122.8004 120.2796 119.423 120.2961 119.2443 120.565 120.1905 119.3123 120.918 119.7697 118.0296 121.0379 120.9313 120.4098 119.7719 119.8165 120.7742 119.3211 119.9048 120.5881 119.5391 119.8727 120.4888 119.6541 119.8568 119.6834 120.1772 120.1393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 17 5 5 17 17 7 7 8 8 6 6 8 8 6 6 7 7 3 3 10 10 3 3 9 9 1 1 4 4 4 4 18 18 5 5 19 19 5 5 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 10 9 10 2 4 2 4 2 3 2 3 1 11 1 11 12 18 12 18 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 16 23 16 23 16 24 16 24 12 25 12 25 11 25 11 25 14 26 14 26 13 26 13 26 1.1403 -179.1554 178.7434 -1.5524 -2.3824 179.8596 -179.9279 2.3141 111.7669 -70.4667 -64.9184 112.848 2.7383 -177.3896 179.4482 -0.6797 177.7761 -1.8107 0.9183 -178.6684 179.6477 -0.4833 -0.0471 179.8218 -179.6489 0.4384 0.0617 -179.8509 -179.9644 -0.3674 0.1627 179.7596 -0.6636 179.8264 178.9195 -0.5905 -0.0131 179.9599 -179.8825 0.0905 -0.0163 -179.9822 179.8973 -0.0685 0.1222 179.9086 -179.4752 0.3112 0.1288 -179.6571 179.6386 -0.1473 0.0582 179.9964 -179.9147 0.0236 -0.0431 -179.9814 179.9227 -0.0156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6062 LenP2D= 20382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.45D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00427 0.01187 0.01452 0.01673 0.01765 0.01856 0.01994 0.02045 0.02058 0.02071 0.02091 0.02095 0.02104 0.02108 0.02111 0.02113 0.02120 0.02123 0.02131 0.02148 0.02153 0.02843 0.04736 0.15563 0.15886 0.15910 0.16000 0.16000 0.16002 0.16006 0.16008 0.16032 0.16137 0.18325 0.21995 0.22002 0.22004 0.22869 0.22878 0.23460 0.24255 0.24904 0.25373 0.31091 0.33034 0.34482 0.34650 0.34699 0.34779 0.34841 0.34871 0.35072 0.35184 0.35321 0.35626 0.40560 0.40924 0.41385 0.41764 0.42848 0.43797 0.44294 0.44770 0.45220 0.45748 0.45978 0.46300 0.46503 0.47427 0.53543 0.69297 0.90519 RFO step: Lambda=-1.22524001D-07. 1 2 0.00146318 0.00000089 0.00000084 0.00000063 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 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 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 2.70391 2.40205 2.68995 2.62437 1.93672 2.86773 2.67189 2.68764 2.68630 2.68906 2.64895 2.66059 2.06914 2.66806 2.06159 2.66146 2.07455 2.66879 2.06660 2.67518 2.06815 2.67113 2.07088 2.67411 2.07033 2.06870 2.06958 2.23764 2.01762 2.02792 2.23312 2.02935 2.02071 2.15868 2.03658 2.08792 2.16010 2.09197 2.03112 2.09246 2.02320 2.16753 2.12613 2.03002 2.12704 2.08087 2.08380 2.11852 2.10104 2.08977 2.09238 2.06567 2.08768 2.12984 2.09628 2.09115 2.09575 2.11724 2.07466 2.09128 2.09852 2.08620 2.09846 2.09005 2.08805 2.10508 2.08078 2.10242 2.09998 -0.00153 3.14049 3.13718 -0.00398 -0.00262 3.13905 -3.14132 0.00035 3.13899 -0.00268 -0.00122 3.14030 0.00195 -3.13986 -3.14103 0.00035 3.14008 -0.00083 -0.00029 -3.14121 -3.14123 -0.00015 -0.00008 3.14100 3.14121 -0.00056 0.00003 3.14144 3.14130 -0.00021 -0.00009 3.14158 -0.00001 -3.14125 3.14086 -0.00037 -0.00002 3.14120 -3.14109 0.00013 0.00012 3.14142 -3.14129 0.00000 -0.00024 -3.14143 3.14127 0.00007 0.00029 3.14148 3.14152 -0.00047 0.00017 3.14151 -3.14104 0.00030 -0.00022 -3.14156 -3.14151 0.00033 -0.00014 0.00021 0.00005 0.00002 0.00005 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00005 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00023 0.00020 0.00000 -0.00013 -0.00024 -0.00036 -0.00047 -0.00064 -0.00053 -0.00051 -0.00041 -0.00018 0.00008 -0.00031 -0.00005 0.00001 -0.00012 0.00012 0.00000 -0.00016 -0.00019 0.00005 0.00002 0.00017 0.00011 -0.00003 -0.00009 0.00024 0.00021 -0.00001 -0.00004 -0.00013 -0.00006 0.00000 0.00007 0.00001 -0.00005 0.00004 -0.00002 -0.00005 -0.00001 0.00001 0.00005 0.00000 0.00001 0.00003 0.00004 0.00007 0.00006 0.00000 -0.00001 -0.00009 -0.00004 -0.00002 0.00003 0.00011 0.00006 0.00007 0.00002 -0.00047 0.00020 0.00006 0.00001 0.00010 -0.00006 0.00006 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00006 0.00000 -0.00001 -0.00003 0.00006 -0.00002 -0.00008 0.00000 0.00000 -0.00002 -0.00005 -0.00001 -0.00001 -0.00002 -0.00009 -0.00006 0.00015 -0.00010 0.00003 0.00007 0.00003 -0.00004 0.00001 -0.00003 -0.00003 0.00005 0.00000 0.00010 -0.00010 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00006 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00004 -0.00067 -0.00014 -0.00031 0.00021 0.00040 0.00022 0.00004 -0.00014 -0.00152 -0.00134 -0.00151 -0.00133 0.00003 0.00006 0.00002 0.00005 -0.00003 -0.00005 -0.00002 -0.00004 0.00052 0.00070 -0.00002 0.00016 -0.00053 -0.00034 -0.00003 0.00017 -0.00014 -0.00017 -0.00017 -0.00020 0.00011 -0.00017 0.00013 -0.00015 -0.00003 0.00026 -0.00021 0.00008 0.00012 0.00017 -0.00007 -0.00002 0.00025 -0.00014 0.00028 -0.00012 -0.00023 0.00017 0.00005 0.00045 0.00012 0.00022 -0.00017 -0.00007 -0.00017 -0.00027 -0.00022 -0.00032 -0.00045 0.00016 0.00008 0.00003 0.00009 -0.00009 0.00005 -0.00005 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00006 0.00000 -0.00002 -0.00003 0.00004 -0.00002 -0.00008 -0.00001 0.00000 -0.00002 -0.00006 -0.00001 -0.00001 -0.00002 -0.00004 -0.00008 0.00012 -0.00008 0.00001 0.00007 0.00006 -0.00007 0.00001 0.00001 -0.00007 0.00006 0.00002 0.00007 -0.00009 -0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00005 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00003 -0.00069 -0.00037 -0.00011 0.00021 0.00027 -0.00002 -0.00031 -0.00061 -0.00216 -0.00187 -0.00202 -0.00174 -0.00015 0.00014 -0.00029 0.00000 -0.00002 -0.00016 0.00010 -0.00004 0.00036 0.00051 0.00003 0.00018 -0.00036 -0.00023 -0.00006 0.00008 0.00010 0.00004 -0.00018 -0.00024 -0.00003 -0.00023 0.00013 -0.00008 -0.00002 0.00020 -0.00017 0.00005 0.00007 0.00016 -0.00007 0.00003 0.00025 -0.00013 0.00031 -0.00007 -0.00016 0.00023 0.00005 0.00044 0.00004 0.00018 -0.00019 -0.00004 -0.00006 -0.00021 -0.00015 -0.00030 2.70346 2.40221 2.69003 2.62440 1.93681 2.86764 2.67195 2.68759 2.68630 2.68903 2.64893 2.66059 2.06916 2.66800 2.06159 2.66144 2.07452 2.66884 2.06658 2.67510 2.06814 2.67112 2.07086 2.67405 2.07031 2.06869 2.06956 2.23760 2.01754 2.02804 2.23305 2.02936 2.02078 2.15874 2.03651 2.08793 2.16011 2.09189 2.03118 2.09248 2.02327 2.16744 2.12612 2.03005 2.12702 2.08087 2.08375 2.11857 2.10102 2.08980 2.09237 2.06568 2.08769 2.12981 2.09627 2.09115 2.09576 2.11723 2.07465 2.09130 2.09853 2.08621 2.09845 2.09008 2.08806 2.10504 2.08079 2.10244 2.09995 -0.00222 3.14012 3.13708 -0.00377 -0.00235 3.13903 3.14155 -0.00026 3.13683 -0.00455 -0.00323 3.13857 0.00180 -3.13972 -3.14132 0.00035 3.14006 -0.00099 -0.00019 -3.14125 -3.14087 0.00036 -0.00005 3.14118 3.14085 -0.00079 -0.00002 3.14153 3.14140 -0.00017 -0.00027 3.14135 -0.00004 -3.14148 3.14099 -0.00046 -0.00004 3.14140 -3.14126 0.00018 0.00019 3.14158 -3.14136 0.00003 0.00002 -3.14157 3.14158 0.00000 0.00013 -3.14147 3.14158 -0.00003 0.00021 -3.14149 -3.14123 0.00026 -0.00028 3.14141 3.14152 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000026 0.006643 0.001463 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.510389e-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 R27 1 2 3 3 3 4 4 4 5 5 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 7 6 5 6 17 6 7 8 9 10 11 12 18 13 19 14 20 15 21 15 22 16 23 16 24 25 26 1.4308 1.2711 1.4235 1.3888 1.0249 1.5175 1.4139 1.4222 1.4215 1.423 1.4018 1.4079 1.0949 1.4119 1.0909 1.4084 1.0978 1.4123 1.0936 1.4156 1.0944 1.4135 1.0959 1.4151 1.0956 1.0947 1.0952 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 6 6 6 7 3 3 9 2 2 3 1 1 4 4 4 12 5 5 13 5 5 14 7 7 15 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14 3 3 3 4 4 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 17 17 7 8 8 9 10 10 3 4 4 4 11 11 12 18 18 13 19 19 14 20 20 15 21 21 15 22 22 16 23 23 16 24 24 12 25 25 14 26 26 128.2076 115.6011 116.1911 127.9486 116.2733 115.778 123.6834 116.6874 119.6292 123.7646 119.8608 116.3746 119.8891 115.9206 124.1903 121.8183 116.3114 121.8703 119.2248 119.393 121.3821 120.3805 119.735 119.8845 118.354 119.6151 122.031 120.108 119.8143 120.0776 121.3091 118.8692 119.8217 120.2365 119.5306 120.2328 119.7513 119.6362 120.6124 119.2199 120.4599 120.3203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 17 17 5 5 17 17 7 7 8 8 6 6 8 8 6 6 7 7 3 3 10 10 3 3 9 9 1 1 4 4 4 4 18 18 5 5 19 19 5 5 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 9 10 9 10 2 4 2 4 2 3 2 3 1 11 1 11 12 18 12 18 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 16 23 16 23 16 24 16 24 12 25 12 25 11 25 11 25 14 26 14 26 13 26 13 -0.0877 179.9369 179.7474 -0.228 -0.1503 179.8541 180.0154 0.0198 179.8506 -0.1535 -0.0697 179.9261 0.1115 -179.9005 -179.9679 0.0201 179.9134 -0.0477 -0.0168 -179.9779 -179.9794 -0.0087 -0.0047 179.966 179.9783 -0.0321 0.0018 179.9915 179.9832 -0.012 -0.0053 179.9995 -0.0008 -179.9804 179.9582 -0.0214 -0.0011 179.9773 -179.9712 0.0072 0.0069 179.9899 -179.9827 0.0003 -0.0136 -179.9909 179.9814 0.0041 0.0166 -180.0063 179.9961 -0.0268 0.0098 -180.0045 -179.9684 0.0174 -0.0126 180.0016 180.0045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 205.14360319999992 AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26FO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.708160 0.000000 3.137402 2.312056 0.000000 2.353524 2.391490 2.426265 0.000000 4.279206 2.927096 1.433430 3.808758 0.000000 2.866866 1.213174 1.408043 1.499950 2.532239 0.000000 1.332318 3.446089 3.157770 1.399628 4.524535 2.550562 0.000000 3.618572 3.091817 3.445023 1.403856 4.763408 2.499586 2.402883 0.000000 5.101996 2.814722 2.488238 4.494175 1.405098 3.016532 5.339726 5.361556 0.000000 4.983842 4.318289 2.427469 4.827685 1.411467 3.765200 5.356099 5.771041 2.444090 0.000000 2.343974 4.679421 4.462941 2.456570 5.861345 3.843549 1.398337 2.816669 6.714939 6.609189 0.000000 4.097307 4.405916 4.654954 2.428565 6.035329 3.789523 2.765005 1.396470 6.720217 6.939826 2.429048 0.000000 6.336009 4.156293 3.748510 5.879318 2.416401 4.409909 6.680991 6.729896 1.395841 2.801214 8.062295 8.092674 0.000000 6.242552 5.281425 3.709732 6.135562 2.421927 4.947370 6.694077 7.057105 2.805343 1.394891 7.975309 8.273912 2.418621 0.000000 3.606052 5.053913 5.066669 2.813548 6.498164 4.312387 2.396359 2.427716 7.299770 7.302332 1.396901 1.401056 8.677017 8.678991 0.000000 6.833706 5.223814 4.230221 6.584804 2.797871 5.213950 7.271232 7.476007 2.429239 2.426622 8.623361 8.787968 1.398367 1.398888 9.295972 0.000000 2.942792 3.198619 1.023342 2.526819 2.090620 2.096627 2.964071 3.514162 3.370769 2.541899 4.126997 4.523427 4.506797 3.932828 4.774037 4.737108 0.000000 4.508455 3.004181 3.615418 2.161650 4.743904 2.687622 3.396103 1.092914 5.168836 5.802104 3.909489 2.164359 6.478651 6.989169 3.419092 7.286742 3.857752 0.000000 5.028375 2.101480 2.744368 4.207021 2.176731 2.719333 5.144493 4.984945 1.095012 3.439266 6.495480 6.356387 2.164412 3.900345 7.001628 3.420497 3.750063 4.732695 0.000000 4.816973 4.846025 2.645908 4.822817 2.179081 4.053560 5.179120 5.744322 3.432592 1.086433 6.305092 6.767697 3.887612 2.151964 7.011880 3.407786 2.315107 5.897749 4.343516 0.000000 2.601942 5.554988 5.220510 3.441239 6.562994 4.720470 2.171166 3.906272 7.455794 7.205140 1.089658 3.421343 8.762742 8.552667 2.168752 9.256464 4.804800 4.999052 7.284561 6.827084 0.000000 5.187078 5.156317 5.522960 3.414176 6.851634 4.654862 3.854784 2.156181 7.479970 7.751186 3.413311 1.089788 8.828709 9.057042 2.160781 9.543374 5.412200 2.488964 7.079121 7.584868 4.318875 0.000000 7.095931 4.581888 4.634256 6.573009 3.403312 5.074585 7.422721 7.363214 2.151239 3.891558 8.806537 8.746392 1.090345 3.407258 9.386241 2.159767 5.472763 7.033355 2.480446 4.977950 9.524781 9.442766 0.000000 6.946951 6.317019 4.578248 6.977721 3.409996 5.891352 7.443812 7.890033 3.895038 2.152195 8.664495 9.043485 3.406353 1.089698 9.389662 2.159357 4.617728 7.855824 4.990036 2.471566 9.178598 9.820479 4.307486 0.000000 4.494725 6.122365 6.133035 3.904846 7.566271 5.403492 3.390114 3.413942 8.389520 8.321493 2.156577 2.162483 9.764806 9.706790 1.091324 10.362890 5.781928 4.316785 8.088766 7.968766 2.496985 2.486225 10.477353 10.381096 0.000000 7.870957 6.227087 5.317157 7.667485 3.884897 6.282937 8.347523 8.544579 3.412550 3.410224 9.702038 9.864200 2.159921 2.159988 10.382986 1.087027 5.804062 8.318702 4.315061 4.302417 10.318029 10.603890 2.488398 2.487445 11.449636 0.000000 1.4908220 0.2508519 0.2376364 -9.95366 -9.93363 -9.92711 -9.92672 -9.92570 -9.91969 -9.90836 -9.90607 -9.90168 -9.89911 -9.89549 -1.15526 -0.99107 -0.86740 -0.80854 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.29593 -18.75151 -14.04373 -10.01730 -10.00433 -9.95366 -9.93363 -9.92711 -9.92672 -9.92570 -9.91969 -9.90836 -9.90607 -9.90168 -9.89911 -9.89549 -1.15526 -0.99107 -0.86740 -0.80854 -0.77752 -0.72039 -0.69781 -0.68242 -0.67649 -0.60501 -0.57734 -0.57030 -0.55725 -0.52514 -0.50891 -0.49108 -0.46852 -0.46116 -0.43966 -0.43126 -0.42333 -0.40801 -0.39939 -0.38980 -0.38788 -0.38159 -0.36673 -0.36122 -0.34403 -0.33558 -0.33138 -0.31981 -0.31923 -0.30552 -0.27686 -0.25447 -0.23612 -0.22941 -0.21698 -0.19916 -0.06710 -0.05223 -0.04068 -0.03560 -0.00114 0.04730 0.07258 0.08284 0.09852 0.11031 0.12133 0.12683 0.13008 0.13466 0.13617 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 26 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 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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|26 H 1S|2S 1.13091 0.86136 1.02401 0.90442 1.33769 1.31474 1.29767 0.43436 0.42582 0.42512 1.13243 0.85924 0.97202 0.84135 1.31064 1.06703 1.03804 0.40576 0.24702 0.32453 1.15918 0.83107 0.82541 0.75659 0.96613 1.03095 1.11026 0.13678 0.24927 0.39957 1.17424 0.81387 0.74869 0.44381 0.90958 0.88318 0.85652 -0.02370 0.01173 0.13080 1.17439 0.81408 0.76812 0.29169 0.80572 0.91979 0.85062 -0.11268 -0.09271 0.08649 1.17442 0.81396 0.78698 0.25479 0.90757 0.83575 0.78573 0.08846 0.09006 0.13960 1.17441 0.81384 0.78153 0.28598 0.89295 0.84408 0.79813 -0.00711 0.07602 0.13479 1.17439 0.81399 0.75612 0.53755 0.91423 0.88539 0.81765 0.04562 0.19230 0.19151 1.17432 0.81408 0.75179 0.54109 0.93651 0.89093 0.81388 0.02901 0.17079 0.21172 1.17431 0.81411 0.74849 0.53360 0.92961 0.88540 0.82911 0.13249 0.17481 0.22994 1.17432 0.81412 0.75076 0.52750 0.89843 0.90058 0.84706 0.07058 0.19602 0.19620 1.17437 0.81415 0.75413 0.51249 0.91416 0.87894 0.83453 0.04948 0.10892 0.19786 1.17439 0.81409 0.75596 0.52612 0.92837 0.88866 0.80192 0.00293 0.13542 0.20216 1.17439 0.81414 0.75734 0.50083 0.92316 0.89005 0.80742 0.00228 0.12945 0.19905 1.17440 0.81414 0.75836 0.51033 0.93618 0.86619 0.81199 0.14465 0.04045 0.12640 1.17437 0.81416 0.75452 0.51367 0.94389 0.87419 0.80852 0.15520 0.04676 0.17107 0.49464 0.18891 0.51424 0.22608 0.50406 0.18872 0.51998 0.25169 0.51135 0.22801 0.51718 0.24402 0.51836 0.25036 0.51893 0.25234 0.51668 0.24462 0.51959 0.24781 -1.6540 -2.0102 2.7404 3.7797 -71.4788 -90.5707 -95.0354 0.9962 -2.7671 -0.1602 14.2162 -4.8757 -9.3404 0.9962 -2.7671 -0.1602 -29.8041 -9.5622 16.2868 0.5872 -9.0984 14.6764 -4.6664 -0.1690 17.1726 -25.6146 -4428.7167 -635.6995 -381.5960 20.5471 -86.6775 -44.9854 4.0506 -39.5037 2.0673 -899.5870 -949.4335 -162.0111 -8.0759 -15.5293 -30.7521 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 0 205.14360319999992 AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26FO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.324351 0.000000 2.739062 2.346608 0.000000 2.462263 2.416502 2.470630 0.000000 3.961921 2.976285 1.423459 3.847613 0.000000 3.060459 1.271112 1.388755 1.517537 2.529875 0.000000 1.430846 3.746501 3.006743 1.413905 4.417291 2.634578 0.000000 3.727474 2.785350 3.740026 1.422237 5.018629 2.497285 2.402273 0.000000 5.229021 2.901121 2.508276 4.573863 1.421530 3.072173 5.441810 5.480798 0.000000 4.248457 4.375616 2.422927 4.860907 1.422987 3.757305 5.089606 6.162666 2.458808 0.000000 2.401198 4.903255 4.408262 2.488286 5.818578 3.921574 1.401763 2.822731 6.827209 6.443664 0.000000 4.210411 4.192712 4.939865 2.473147 6.291678 3.818807 2.780483 1.407925 6.856318 7.333056 2.445965 0.000000 6.405838 4.265282 3.775181 5.970892 2.444167 4.478448 6.768901 6.891083 1.411877 2.814368 8.165746 8.268184 0.000000 5.643346 5.374376 3.725919 6.194460 2.456737 4.974103 6.493542 7.442550 2.838121 1.408384 7.851639 8.665597 2.439935 0.000000 3.698434 5.076647 5.212582 2.867944 6.631863 4.381358 2.416564 2.446613 7.441148 7.457068 1.412265 1.415642 8.834573 8.848661 0.000000 6.594499 5.338626 4.262023 6.672717 2.840643 5.274322 7.230787 7.765562 2.462826 2.448102 8.626771 9.087232 1.413499 1.415079 9.472499 0.000000 1.880467 3.224289 1.024870 2.553431 2.082631 2.058006 2.560954 3.961703 3.389302 2.529343 3.918872 4.958328 4.526780 3.935300 4.945046 4.758034 0.000000 4.599597 2.357756 3.986383 2.145268 5.073861 2.607047 3.383266 1.094943 5.245445 6.359464 3.917227 2.192960 6.621808 7.530343 3.451284 7.651959 4.454536 0.000000 5.456029 2.188220 2.756368 4.288677 2.175590 2.787978 5.379655 4.946455 1.090949 3.444266 6.704479 6.352537 2.188093 3.929018 7.118344 3.456005 3.762179 4.526459 0.000000 3.657783 4.879968 2.626185 4.820267 2.186251 4.012072 4.736307 6.210179 3.452776 1.097805 6.000323 7.237414 3.912173 2.174730 7.152003 3.441804 2.279347 6.588726 4.349522 0.000000 2.589559 5.868251 5.051932 3.461972 6.410005 4.795651 2.162404 3.915792 7.542059 6.832261 1.093598 3.451206 8.823737 8.231118 2.197438 9.140414 4.383017 5.009909 7.536849 6.230136 0.000000 5.304801 4.811959 5.886112 3.457967 7.187847 4.667938 3.874878 2.170760 7.616687 8.302190 3.438690 1.094416 9.020932 9.603036 2.180533 9.932059 5.991031 2.530263 7.000159 8.268449 4.362771 0.000000 7.364583 4.697451 4.666539 6.676117 3.432845 5.159173 7.603376 7.444028 2.165257 3.910220 8.983568 8.846296 1.095860 3.434548 9.539589 2.177046 5.499285 7.028299 2.509235 5.008024 9.707198 9.509392 0.000000 6.148971 6.408003 4.591375 7.024713 3.445938 5.908660 7.157655 8.331383 3.933668 2.169068 8.464705 9.494487 3.436781 1.095569 9.557382 2.182645 4.613571 8.498387 5.024539 2.495364 8.725348 10.470465 4.345694 0.000000 4.572326 6.142289 6.288324 3.962648 7.710270 5.475714 3.411075 3.441661 8.535666 8.493218 2.172985 2.186492 9.928160 9.892306 1.094709 10.550277 5.968532 4.365102 8.205831 8.131496 2.533726 2.521595 10.633367 10.568121 0.000000 7.650202 6.353652 5.357042 7.764684 3.935814 6.354503 8.320750 8.839801 3.453488 3.441250 9.714859 10.171226 2.183320 2.183253 10.567663 1.095175 5.832030 8.688686 4.361080 4.346969 10.209894 11.002430 2.513665 2.519595 11.645342 0.000000 1.5065848 0.2583475 0.2205315 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6034 LenP2D= 20270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.31D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -730.005639259163 -729.922796059111 0.082843200051 -730.182674238642 -0.259878179531 -730.220791504712 -0.038117266070 -730.283594261442 -0.062802756730 -730.287809728796 -0.004215467354 -730.288366902326 -0.000557173530 -730.288411437452 -0.000044535127 -730.288415036917 -0.000003599464 -730.288437354763 -0.000022317847 -730.288437296778 0.000000057986 -730.288437594629 -0.000000297851 -730.288437652959 -0.000000058330 -730.288437658165 -0.000000005205 -730.288437658388 -0.000000000223 -730.288437658386 0.000000000002 -730.288437658404 -0.000000000018 -730.288437658 17 7.274754757140e+02 -3.675872851777e+03 1.232983925299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.50734685e-01 -7.90882310e-01 1.07813837e+00 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 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.035058057 -0.035665180 -0.036767860 0.013163531 0.063346149 -0.035236140 0.004574455 0.003971260 -0.004597351 0.000376516 0.002564894 0.002383027 -0.018587266 -0.005756085 0.003605331 -0.004801659 -0.065033277 0.035460788 -0.026663770 0.022480357 0.027189162 0.002211358 0.007680434 0.002928367 -0.005538345 0.013451214 -0.008450955 -0.001928629 0.000778951 -0.000431959 -0.002674597 -0.003182913 -0.001917054 -0.007357391 0.007258718 0.007189056 0.005680152 0.005118483 -0.003174176 0.005392349 -0.008560019 0.005292671 -0.011326087 -0.002030851 0.002418556 0.010980611 0.001458320 -0.000745536 -0.002372831 0.001657031 -0.000939491 0.001115756 0.000981774 0.000112501 0.001103419 -0.003653054 0.002448891 -0.004465806 -0.005070827 0.003041755 0.001145907 -0.002675512 -0.002434807 -0.001860758 0.001895661 0.002122304 0.001372874 0.002780142 -0.001714380 0.002134489 -0.003059525 0.001869756 -0.002458665 -0.000746571 0.000251394 0.005726330 0.000010426 0.000096150 0.065033277 0.015354791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.309162575883 -730.309182984329 -0.000020408447 -730.309182562265 0.000000422064 -730.309183141351 -0.000000579086 -730.309183172246 -0.000000030895 -730.309183189678 -0.000000017432 -730.309183189937 -0.000000000259 -730.309183189984 -0.000000000047 -730.309183189989 -0.000000000005 -730.309183190 9 7.266885194399e+02 -3.658038364567e+03 1.224539162958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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1.22957 1.39985 0.44033 0.41797 0.51410 1.13251 0.85920 0.97117 0.86578 1.30776 1.03816 1.03376 0.44488 0.22977 0.39181 1.15914 0.83107 0.82263 0.76446 0.97166 1.00719 1.14440 0.13902 0.17116 0.47403 1.17432 0.81388 0.74909 0.49953 0.91064 0.90103 0.80727 -0.01509 -0.14401 0.25188 1.17440 0.81411 0.76678 0.30472 0.80637 0.95639 0.80558 -0.11690 -0.19900 0.20205 1.17449 0.81401 0.78646 0.23584 0.88925 0.85030 0.75747 0.09170 0.07232 0.16705 1.17454 0.81377 0.77876 0.36644 0.84395 0.78494 0.84867 -0.02815 -0.01578 0.19697 1.17441 0.81400 0.75724 0.56430 0.91800 0.95538 0.72819 -0.00801 0.17806 0.21425 1.17436 0.81409 0.75306 0.54949 0.92842 0.93397 0.76028 0.03526 0.16052 0.23606 1.17435 0.81411 0.74777 0.55478 0.92382 0.91250 0.78915 0.12290 0.14835 0.26294 1.17434 0.81412 0.75200 0.53680 0.89655 0.95348 0.78358 0.03129 0.15842 0.24829 1.17439 0.81415 0.75406 0.53346 0.92866 0.92570 0.75791 0.06153 0.04593 0.24104 1.17442 0.81412 0.75598 0.53332 0.91935 0.93511 0.74708 -0.00113 0.08745 0.24810 1.17442 0.81415 0.75677 0.51386 0.91572 0.93406 0.75393 0.00573 0.08564 0.24304 1.17444 0.81415 0.75983 0.51999 0.94276 0.91079 0.74176 0.13654 -0.04229 0.23599 1.17441 0.81419 0.75429 0.52932 0.93764 0.90604 0.76265 0.14972 -0.02375 0.24945 0.48622 0.16672 0.50622 0.20649 0.50579 0.18553 0.51541 0.25830 0.50847 0.23160 0.51429 0.24651 0.51570 0.25782 0.51592 0.25771 0.51415 0.24461 0.51567 0.25542 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 F O N C C C C C C C C C C C C C H H H H H H H H H H -0.229019 -0.274808 -0.484748 0.051465 0.485491 0.161092 0.235880 -0.295811 -0.345518 -0.450668 -0.348886 -0.236852 -0.213816 -0.197328 -0.193953 -0.253958 0.347054 0.287297 0.308680 0.226291 0.259929 0.239197 0.226477 0.226363 0.241241 0.228909 0.00000 -8.81106133e-01 -8.56846053e-01 3.76652889e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2395 -2.1779 0.0957 3.1254 -66.9320 -89.3515 -97.9780 -0.8012 -0.7211 -0.4368 17.8219 -4.5977 -13.2242 -0.8012 -0.7211 -0.4368 -49.3615 -9.5079 -23.6616 -0.3603 -0.7853 -4.9704 -6.1483 0.0525 -7.0344 -0.3881 -4448.8307 -864.1683 -110.5346 -1.1020 20.8922 -28.6955 8.9186 52.2189 12.2067 -884.5915 -1022.5964 -177.5597 -4.2564 13.2765 -4.1035 0 -730.3091832 5.066E-9 4.755E-5 13.2501355,-3.4182779,-9.8318576,-0.5956479,-0.5360868,-0.3247457 C01 [X(C13H10F1N1O1)] -0.8811061 -0.8568461 0.0376653 @ -0.000082604 0.000107794 -0.000018118 0.000032110 0.000204618 -0.000022466 -0.000045560 0.000008578 -0.000064718 0.000042153 0.000033124 -0.000025037 0.000063307 0.000040833 0.000015351 -0.000082307 -0.000210992 0.000067402 0.000072607 -0.000117720 0.000026076 -0.000017345 -0.000015823 -0.000016324 0.000045179 0.000003949 -0.000010477 -0.000023035 -0.000009236 0.000007566 0.000046452 -0.000049409 -0.000003387 -0.000013354 -0.000047541 -0.000015140 -0.000030563 0.000013154 -0.000012110 0.000014814 0.000030717 0.000010204 -0.000008333 0.000051389 0.000024072 -0.000009966 -0.000016999 -0.000011678 -0.000002264 -0.000054422 0.000031263 0.000003494 0.000004636 0.000007564 -0.000011751 -0.000002284 0.000007435 0.000014847 0.000013859 0.000001618 0.000002014 0.000004507 -0.000003266 -0.000000445 -0.000008036 0.000010978 -0.000006986 0.000001993 0.000006079 0.000002837 0.000012405 -0.000008635 0.000002623 -0.000005371 -0.000012406 -0.000007921 0.000006277 0.000008156 205.14360319999992 AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26FO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000242890 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.14360319999992 0 1 AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26FO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7375.inp" -scrdir="/scratch/" chk=000242890-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 000242890 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000226 0.000053 0.015062 0.004558 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.158950e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 976.5015298038 180 424 180 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 26 26 26 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 0 205.14360319999992 AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26FO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.324350 0.000000 2.739062 2.346607 0.000000 2.462263 2.416502 2.470630 0.000000 3.961921 2.976286 1.423459 3.847614 0.000000 3.060458 1.271112 1.388755 1.517537 2.529876 0.000000 1.430846 3.746500 3.006743 1.413904 4.417290 2.634577 0.000000 3.727473 2.785350 3.740026 1.422236 5.018629 2.497284 2.402273 0.000000 5.229021 2.901121 2.508276 4.573864 1.421530 3.072174 5.441809 5.480797 0.000000 4.248457 4.375616 2.422927 4.860908 1.422986 3.757306 5.089606 6.162665 2.458809 0.000000 2.401198 4.903255 4.408263 2.488286 5.818578 3.921574 1.401764 2.822731 6.827210 6.443664 0.000000 4.210410 4.192712 4.939864 2.473146 6.291678 3.818806 2.780483 1.407925 6.856318 7.333056 2.445965 0.000000 6.405838 4.265281 3.775181 5.970892 2.444167 4.478448 6.768901 6.891082 1.411877 2.814369 8.165746 8.268184 0.000000 5.643346 5.374375 3.725918 6.194460 2.456736 4.974103 6.493542 7.442549 2.838121 1.408384 7.851639 8.665596 2.439935 0.000000 3.698434 5.076647 5.212583 2.867943 6.631864 4.381357 2.416565 2.446613 7.441148 7.457069 1.412265 1.415642 8.834573 8.848661 0.000000 6.594499 5.338625 4.262022 6.672718 2.840643 5.274322 7.230786 7.765561 2.462825 2.448102 8.626771 9.087231 1.413499 1.415079 9.472499 0.000000 1.880467 3.224288 1.024870 2.553431 2.082630 2.058005 2.560954 3.961703 3.389302 2.529342 3.918873 4.958328 4.526779 3.935300 4.945047 4.758033 0.000000 4.599597 2.357756 3.986383 2.145268 5.073862 2.607047 3.383266 1.094943 5.245446 6.359465 3.917228 2.192959 6.621808 7.530343 3.451284 7.651959 4.454536 0.000000 5.456030 2.188221 2.756368 4.288678 2.175590 2.787979 5.379655 4.946455 1.090948 3.444266 6.704479 6.352537 2.188093 3.929018 7.118345 3.456005 3.762179 4.526459 0.000000 3.657783 4.879968 2.626185 4.820267 2.186251 4.012072 4.736307 6.210178 3.452776 1.097804 6.000323 7.237414 3.912173 2.174731 7.152003 3.441804 2.279346 6.588727 4.349522 0.000000 2.589559 5.868251 5.051932 3.461972 6.410005 4.795650 2.162404 3.915792 7.542059 6.832261 1.093598 3.451206 8.823737 8.231117 2.197438 9.140413 4.383017 5.009909 7.536849 6.230135 0.000000 5.304801 4.811959 5.886113 3.457967 7.187848 4.667938 3.874879 2.170761 7.616687 8.302190 3.438690 1.094417 9.020932 9.603036 2.180533 9.932059 5.991032 2.530263 7.000160 8.268449 4.362771 0.000000 7.364583 4.697451 4.666538 6.676117 3.432845 5.159174 7.603375 7.444027 2.165256 3.910220 8.983568 8.846295 1.095859 3.434548 9.539589 2.177046 5.499285 7.028300 2.509234 5.008024 9.707198 9.509393 0.000000 6.148971 6.408003 4.591375 7.024713 3.445937 5.908661 7.157655 8.331382 3.933668 2.169069 8.464706 9.494487 3.436781 1.095570 9.557382 2.182644 4.613571 8.498388 5.024538 2.495365 8.725348 10.470466 4.345693 0.000000 4.572325 6.142288 6.288324 3.962647 7.710271 5.475714 3.411075 3.441662 8.535666 8.493218 2.172985 2.186492 9.928159 9.892306 1.094708 10.550277 5.968532 4.365102 8.205831 8.131495 2.533726 2.521595 10.633367 10.568122 0.000000 7.650203 6.353652 5.357042 7.764685 3.935814 6.354503 8.320750 8.839800 3.453488 3.441251 9.714860 10.171226 2.183320 2.183254 10.567663 1.095175 5.832030 8.688686 4.361080 4.346970 10.209894 11.002430 2.513664 2.519595 11.645342 0.000000 C13H10FNO 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 0 205.14360319999992 AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26FO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5065850 0.2583475 0.2205315 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= 6786 NPrTT= 35346 LenC2= 6034 LenP2D= 20270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.31D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -730.033615874661 -729.826538622515 0.207077252147 -730.186574679081 -0.360036056566 -730.206808702979 -0.020234023898 -730.299031072266 -0.092222369288 -730.308149356759 -0.009118284492 -730.309185046347 -0.001035689588 -730.309265296046 -0.000080249699 -730.309275140779 -0.000009844733 -730.309161690700 0.000113450079 -730.309161162327 0.000000528373 -730.309162057233 -0.000000894906 -730.309162069636 -0.000000012403 -730.309162084224 -0.000000014589 -730.309162087005 -0.000000002780 -730.309162087120 -0.000000000116 -730.309162087118 0.000000000002 -730.309162087 17 7.266885921599e+02 -3.658038533136e+03 1.224539249085e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662847. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.57D-15 1.23D-09 XBig12= 6.23D+02 1.59D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 1.26D+02 2.82D+00. 78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 7.54D-01 1.10D-01. 78 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 2.73D-04 1.52D-03. 66 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 8.47D-08 3.92D-05. 14 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 6.39D-12 2.38D-07. 2 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 1.14D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 394 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.578 7.065 154.115 0.010 -0.045 57.593 453.392 21.662 367.077 0.019 -0.108 83.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1221.400S 2018-01-16T12:06:01.000+01:00 -24.30379 -18.74336 -14.04534 -10.01841 -10.01427 -9.95633 -9.94777 -9.93743 -9.93700 -9.92881 -9.92821 -9.91123 -9.90979 -9.90584 -9.90421 -9.89963 -1.12804 -0.95790 -0.86749 -0.80908 -0.77184 -0.71967 -0.70126 -0.67953 -0.67615 -0.60480 -0.57635 -0.57137 -0.55542 -0.52643 -0.50568 -0.49052 -0.46788 -0.45267 -0.43888 -0.42480 -0.41928 -0.40593 -0.39700 -0.38739 -0.38698 -0.37708 -0.36784 -0.36118 -0.34496 -0.34263 -0.32565 -0.32479 -0.31716 -0.30382 -0.27455 -0.24958 -0.24558 -0.22714 -0.21551 -0.19843 -0.09226 -0.05881 -0.03829 -0.03349 0.00803 0.01124 0.09035 0.09244 0.09397 0.10710 0.11275 0.11929 0.12379 0.13197 0.13827 0.14821 0.15789 0.16454 0.17041 0.18454 0.19654 0.21091 0.22524 0.22909 0.24251 0.24364 0.25174 0.26385 0.26864 0.27125 0.28778 0.28976 0.29411 0.31335 0.31512 0.31999 0.33046 0.33541 0.33975 0.34581 0.34932 0.36377 0.36753 0.37151 0.37377 0.37791 0.38496 0.39240 0.39641 0.40029 0.40308 0.41126 0.41897 0.43710 0.44896 0.45349 0.45384 0.47984 0.47989 0.49576 0.50232 0.51700 0.55183 0.56410 0.58981 0.59475 0.59748 0.60196 0.61457 0.62484 0.63721 0.66104 0.67606 0.70501 0.70885 0.77683 0.78477 0.81445 0.86298 0.87448 0.88092 0.88636 0.90873 0.91561 0.92860 0.94861 0.96289 0.97276 1.00346 1.00839 1.04291 1.04888 1.05371 1.10251 1.11218 1.13271 1.16523 1.18501 1.19761 1.23035 1.28982 1.30587 1.35173 1.43115 1.45349 1.49516 1.72613 1.90598 22.23770 22.31969 22.48145 22.53849 22.54574 22.55656 22.56240 22.63132 22.63854 22.65042 22.67637 22.74821 22.76988 31.51467 41.56034 52.95974 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 F O N C C C C C C C C C C C C C H H H H H H H H H H -0.229016 -0.274819 -0.484770 0.051550 0.485474 0.161096 0.235873 -0.295844 -0.345490 -0.450661 -0.348901 -0.236855 -0.213830 -0.197321 -0.193958 -0.253960 0.347053 0.287304 0.308669 0.226294 0.259933 0.239191 0.226478 0.226360 0.241244 0.228909 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 F O N C C C C C C C C C C C C C -0.229016 -0.274819 -0.137717 0.051550 0.485474 0.161096 0.235873 -0.008541 -0.036822 -0.224367 -0.088968 0.002336 0.012648 0.029039 0.047286 -0.025051 0.00000 -8.97097505e-01 8.40907231e-01 2.18614524e-03 2.66577923e+02 7.06519697e+00 1.54114655e+02 9.57480983e-03 -4.51687187e-02 5.75928620e+01 -9.1452 -6.0555 -2.6113 -0.0003 0.0005 0.0008 32.9072 44.6015 87.0264 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 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 32.8876 44.5596 87.0131 90.9512 137.1613 212.2687 233.0068 262.5271 275.8270 348.6740 354.8737 407.0862 436.0748 501.7443 502.8812 516.2024 524.5303 573.9422 614.7902 650.2137 665.3499 694.5699 721.0083 751.0735 774.6825 775.6148 777.3342 820.3281 845.8758 870.1205 874.4376 921.5158 966.4223 974.8576 984.5181 1000.6159 1003.6403 1023.3235 1029.2313 1061.2691 1088.9097 1114.0091 1152.4453 1170.3270 1172.7186 1188.6325 1224.3966 1267.2692 1273.3523 1323.2073 1381.0927 1387.1794 1431.2965 1435.4947 1461.1076 1485.8641 1535.1451 1567.1750 1597.3755 1611.3370 1616.1807 1626.6220 3113.6234 3131.7765 3144.4921 3144.6709 3156.9566 3164.9646 3169.5058 3182.2276 3197.7082 3489.2459 5.8268 4.7606 6.0400 5.6902 5.1738 6.7478 5.2723 6.6291 4.5738 7.2402 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