Gaussian 09 GINC-KIMIK2022 CBGUSER 000271093 EM64L-G09RevD.01 16-Mar-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 152.10909999999996 0 1 AuxInfo=1/0/N:9,12,11,10,7,6,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:24ONN2C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s2s3s4;s5;s6;s7s10;s3;s6;s7;s9;s9;s9;s10;s11;s2;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15582.inp" -scrdir="/scratch/" chk=000271093.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 000271093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 9 9 10 10 11 12 12 12 2 24 8 20 8 12 5 6 8 7 9 10 13 11 14 15 16 17 11 18 19 21 22 23 1.4179 1.0123 1.465 1.0293 1.2911 1.4661 1.41 1.401 1.4904 1.4039 1.492 1.3969 1.0899 1.3967 1.0883 1.1004 1.0963 1.1035 1.3984 1.0878 1.0894 1.1081 1.1031 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 8 8 5 5 6 4 4 7 4 4 10 5 5 11 2 2 3 5 5 5 15 15 16 6 6 11 7 7 10 3 3 3 21 21 22 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 24 8 20 20 12 6 8 8 7 9 9 10 13 13 11 14 14 3 4 4 15 16 17 16 17 17 11 18 18 10 19 19 21 22 23 22 23 23 104.0722 111.8336 102.0136 113.4949 122.8658 120.554 120.4472 118.997 118.7935 120.6117 120.5933 119.9868 119.8131 120.2 120.5061 119.7433 119.749 125.1456 115.1575 119.3263 111.7675 113.119 110.3619 107.4675 106.5331 107.2655 119.8061 119.9961 120.1975 120.3504 119.7703 119.879 106.6253 112.627 113.974 107.2997 107.3861 108.5777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 1 1 20 20 12 12 8 8 8 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 4 7 7 7 4 4 13 13 5 5 14 14 6 6 18 18 1 1 2 2 2 2 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 5 5 6 6 6 6 7 7 7 7 10 10 10 10 2 2 8 8 8 8 8 8 12 12 12 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 8 20 3 4 3 4 2 4 21 22 23 7 9 7 9 10 13 10 13 2 3 2 3 11 14 11 14 15 16 17 15 16 17 11 18 11 18 10 19 10 19 7 19 7 19 87.7595 -150.6158 155.4118 -31.6586 40.6614 -146.409 -7.5036 179.8384 -175.0148 67.5541 -56.7161 -0.6494 178.9266 179.8543 -0.5698 0.5734 -179.5087 -179.9231 -0.0052 -87.5286 85.8422 92.9673 -93.6619 0.3681 179.9158 -179.2079 0.3398 52.3937 173.8544 -65.9684 -128.038 -6.5774 113.5999 -0.2067 179.9969 179.8757 0.0793 -0.0107 179.8127 -179.5585 0.265 -0.0735 -179.8967 179.7225 -0.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4452 LenP2D= 15562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.00D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00566 0.00723 0.00995 0.01018 0.01657 0.01704 0.01998 0.02082 0.02092 0.02119 0.02120 0.02123 0.02143 0.02468 0.03277 0.04013 0.07215 0.07365 0.09513 0.09952 0.14302 0.15820 0.15983 0.15995 0.16000 0.16003 0.16010 0.16013 0.16053 0.16262 0.16828 0.19640 0.21200 0.22010 0.22600 0.24119 0.24534 0.24811 0.25325 0.27885 0.29049 0.32164 0.32824 0.33208 0.33369 0.33479 0.33619 0.33714 0.34169 0.34825 0.34928 0.35024 0.35122 0.35396 0.39444 0.41614 0.42701 0.42910 0.45058 0.45517 0.45727 0.45964 0.48802 0.51385 0.68009 RFO step: Lambda=-2.66754716D-07. 1 2 3 0.00176085 0.00000227 0.00000000 0.00000179 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.77849 1.87925 2.69027 1.93916 2.48236 2.79658 2.70105 2.68205 2.83827 2.68072 2.86918 2.66637 2.06695 2.66917 2.07233 2.08958 2.08579 2.08552 2.66934 2.07002 2.07114 2.08188 2.10145 2.10890 1.81432 2.09652 1.87266 2.05364 2.08899 2.09434 2.10528 2.08257 2.06128 2.13396 2.08794 2.11077 2.08057 2.09184 2.12503 2.07107 2.08707 2.12844 2.05462 2.09647 1.95056 1.93342 1.92685 1.89076 1.85506 1.90492 2.08537 2.09469 2.10313 2.08950 2.09371 2.09997 1.89356 1.95753 1.98231 1.88357 1.87031 1.87236 1.62614 -2.24890 2.80299 -0.43029 0.46761 -2.76567 -0.08460 -3.13236 -3.06337 1.14089 -0.98572 -0.00762 3.13205 -3.10092 0.03875 -0.00355 -3.14100 3.09038 -0.04707 -2.10687 0.94479 1.08269 -2.14883 0.01252 -3.13449 -3.12720 0.00898 0.89007 3.00030 -1.17071 -2.25347 -0.14325 1.96893 0.01014 -3.13212 -3.13563 0.00530 -0.00612 3.13509 3.14094 -0.00104 -0.00535 3.13663 3.13691 -0.00430 -0.00013 0.00002 0.00003 0.00001 0.00005 0.00009 -0.00001 0.00001 0.00005 0.00004 -0.00002 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00008 0.00011 0.00001 0.00006 -0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00012 -0.00016 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00003 0.00004 0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00014 -0.00055 -0.00009 0.00024 0.00034 0.00008 -0.00007 0.00014 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00004 -0.00001 -0.00003 -0.00008 -0.00002 -0.00001 0.00006 -0.00007 -0.00018 0.00023 -0.00003 0.00036 0.00056 -0.00027 -0.00004 0.00001 0.00003 -0.00002 0.00022 -0.00020 0.00004 0.00001 -0.00004 0.00002 0.00003 -0.00005 0.00025 0.00033 -0.00059 0.00010 -0.00001 -0.00001 -0.00007 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00020 0.00010 -0.00018 -0.00015 0.00013 0.00030 0.00142 0.00272 0.00092 0.00085 -0.00040 -0.00047 0.00011 0.00014 0.00087 0.00112 0.00078 0.00016 0.00033 0.00023 0.00040 -0.00016 -0.00019 -0.00023 -0.00026 0.00024 0.00022 0.00031 0.00029 -0.00006 -0.00001 -0.00022 -0.00017 -0.00088 -0.00090 -0.00092 -0.00071 -0.00074 -0.00075 0.00005 -0.00002 0.00008 0.00002 -0.00005 0.00008 -0.00010 0.00003 0.00006 -0.00007 0.00012 -0.00001 -0.00063 -0.00004 0.00013 0.00000 0.00005 0.00015 -0.00011 0.00006 -0.00004 0.00006 -0.00009 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00007 0.00004 0.00001 0.00000 0.00001 0.00003 -0.00013 0.00026 0.00038 0.00048 -0.00007 -0.00028 0.00002 -0.00003 -0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00004 -0.00004 0.00002 -0.00001 -0.00002 -0.00012 0.00048 -0.00031 0.00014 0.00006 0.00011 0.00002 -0.00022 -0.00012 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00005 0.00002 -0.00020 0.00001 0.00004 0.00018 -0.00026 0.00064 0.00141 0.00203 0.00017 0.00080 0.00073 0.00004 -0.00165 -0.00165 -0.00175 -0.00001 -0.00041 0.00073 0.00033 0.00009 0.00008 -0.00064 -0.00065 -0.00281 -0.00218 -0.00207 -0.00145 -0.00004 -0.00012 0.00034 0.00027 -0.00209 -0.00193 -0.00197 -0.00249 -0.00234 -0.00238 -0.00011 0.00000 -0.00010 0.00001 0.00002 -0.00012 0.00010 -0.00005 0.00006 0.00020 -0.00006 0.00009 -0.00046 0.00010 -0.00042 -0.00008 0.00029 0.00050 -0.00003 -0.00001 0.00010 0.00004 -0.00010 0.00000 -0.00003 0.00001 -0.00003 -0.00004 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00007 -0.00004 -0.00031 0.00049 0.00035 0.00084 0.00049 -0.00055 -0.00002 -0.00002 0.00000 -0.00003 0.00025 -0.00022 0.00005 0.00004 -0.00009 0.00004 0.00002 -0.00007 0.00014 0.00080 -0.00089 0.00024 0.00005 0.00010 -0.00005 -0.00023 -0.00012 -0.00001 -0.00002 0.00003 -0.00003 0.00003 0.00000 -0.00025 0.00012 -0.00038 -0.00013 0.00018 0.00049 0.00117 0.00337 0.00232 0.00288 -0.00023 0.00033 0.00084 0.00018 -0.00078 -0.00053 -0.00097 0.00015 -0.00008 0.00096 0.00073 -0.00007 -0.00012 -0.00087 -0.00091 -0.00256 -0.00196 -0.00176 -0.00116 -0.00010 -0.00013 0.00012 0.00010 -0.00297 -0.00283 -0.00289 -0.00321 -0.00307 -0.00313 -0.00007 -0.00002 -0.00002 0.00003 -0.00003 -0.00005 0.00000 -0.00002 0.00011 0.00013 0.00007 0.00009 2.77803 1.87935 2.68986 1.93907 2.48265 2.79707 2.70102 2.68204 2.83837 2.68076 2.86908 2.66637 2.06692 2.66918 2.07230 2.08954 2.08580 2.08556 2.66929 2.07001 2.07114 2.08195 2.10141 2.10860 1.81482 2.09688 1.87350 2.05413 2.08844 2.09432 2.10526 2.08257 2.06125 2.13422 2.08772 2.11081 2.08061 2.09175 2.12508 2.07110 2.08700 2.12858 2.05542 2.09558 1.95080 1.93347 1.92694 1.89072 1.85483 1.90479 2.08536 2.09467 2.10316 2.08947 2.09374 2.09997 1.89331 1.95765 1.98192 1.88344 1.87049 1.87284 1.62730 -2.24554 2.80531 -0.42741 0.46738 -2.76534 -0.08376 -3.13218 -3.06416 1.14037 -0.98669 -0.00747 3.13196 -3.09996 0.03947 -0.00362 -3.14112 3.08951 -0.04798 -2.10944 0.94283 1.08093 -2.14999 0.01241 -3.13462 -3.12708 0.00907 0.88710 2.99747 -1.17360 -2.25668 -0.14632 1.96580 0.01007 -3.13214 -3.13564 0.00533 -0.00615 3.13504 3.14093 -0.00106 -0.00523 3.13676 3.13698 -0.00421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000034 0.007619 0.001761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.069084e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 9 9 10 10 11 12 12 12 2 24 8 20 8 12 5 6 8 7 9 10 13 11 14 15 16 17 11 18 19 21 22 23 1.4703 0.9945 1.4236 1.0262 1.3136 1.4799 1.4293 1.4193 1.5019 1.4186 1.5183 1.411 1.0938 1.4125 1.0966 1.1058 1.1038 1.1036 1.4126 1.0954 1.096 1.1017 1.112 1.116 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001 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 2 1 1 8 8 5 5 6 4 4 7 4 4 10 5 5 11 2 2 3 5 5 5 15 15 16 6 6 11 7 7 10 3 3 3 21 21 22 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 24 8 20 20 12 6 8 8 7 9 9 10 13 13 11 14 14 3 4 4 15 16 17 16 17 17 11 18 18 10 19 19 21 22 23 22 23 23 103.9532 120.122 107.2954 117.6651 119.6905 119.9967 120.6237 119.3225 118.1025 122.2671 119.6303 120.9381 119.2079 119.8536 121.7553 118.6637 119.5802 121.9508 117.721 120.119 111.7587 110.7768 110.4002 108.3326 106.2872 109.1437 119.4828 120.0167 120.5005 119.7197 119.9609 120.3194 108.4929 112.1584 113.5778 107.9209 107.161 107.2781 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 1 1 20 20 12 12 8 8 8 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 4 7 7 7 4 4 13 13 5 5 14 14 6 6 18 1 1 2 2 2 2 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 5 5 6 6 6 6 7 7 7 7 10 10 10 2 2 8 8 8 8 8 8 12 12 12 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 8 20 3 4 3 4 2 4 21 22 23 7 9 7 9 10 13 10 13 2 3 2 3 11 14 11 14 15 16 17 15 16 17 11 18 11 18 10 19 10 19 7 19 7 93.1708 -128.8527 160.5993 -24.6537 26.7919 -158.4611 -4.8473 -179.471 -175.5184 65.3684 -56.4778 -0.4364 179.4531 -177.6696 2.22 -0.2035 -179.966 177.0657 -2.6969 -120.7149 54.1325 62.0335 -123.1191 0.7171 -179.5932 -179.1754 0.5143 50.9975 171.9048 -67.0765 -129.1146 -8.2073 112.8113 0.5809 -179.4573 -179.6581 0.3037 -0.3508 179.6274 179.9623 -0.0595 -0.3064 179.7155 179.7319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:9,12,11,10,7,6,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:24ONN2C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s2s3s4;s5;s6;s7s10;s3;s6;s7;s9;s9;s9;s10;s11;s2;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.417950 0.000000 3.585800 2.447673 0.000000 2.724960 2.494840 2.402777 0.000000 3.569808 3.330641 3.255233 1.410003 0.000000 3.127937 3.350449 3.285660 1.400965 2.441140 0.000000 4.502532 4.571445 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13248 0.85925 0.96194 0.93040 1.13975 1.05709 1.19657 0.34808 0.39115 0.39584 1.15963 0.83056 0.86849 0.79627 0.91883 1.02591 1.00532 0.14426 0.29903 0.25268 1.15973 0.83037 0.88079 0.72944 0.95882 0.92121 1.04657 -0.00382 0.27816 0.25482 1.17429 0.81383 0.75481 0.39297 0.89297 0.91397 0.82271 -0.12943 -0.09535 0.17768 1.17438 0.81386 0.75823 0.39225 0.92476 0.88578 0.78211 -0.10328 -0.06389 0.15191 1.17438 0.81399 0.75663 0.52653 0.93211 0.90992 0.78099 0.07498 0.16815 0.22217 1.17436 0.81402 0.75341 0.52351 0.92291 0.91189 0.79521 0.10305 0.18554 0.24335 1.17449 0.81380 0.78158 0.37216 0.91814 0.80271 0.81067 0.03522 0.20452 0.10756 1.17414 0.81426 0.72232 0.73245 0.93218 0.89514 0.92721 0.23551 0.17547 0.22690 1.17437 0.81414 0.75458 0.50915 0.92354 0.91213 0.79132 0.00552 0.13379 0.22743 1.17439 0.81412 0.75665 0.51276 0.94422 0.89639 0.77910 0.14686 0.00548 0.19826 1.17424 0.81441 0.73388 0.71081 0.80452 0.94021 0.95693 0.10358 0.21108 0.26266 0.51820 0.23409 0.52019 0.23873 0.51082 0.25491 0.51461 0.25908 0.50631 0.23560 0.51951 0.24740 0.51936 0.25083 0.50131 0.19236 0.51180 0.23840 0.50988 0.26090 0.51337 0.27995 0.47299 0.15518 0.5861 0.0669 -1.5478 1.6564 -58.7073 -69.9919 -74.1439 -0.7640 1.3655 -4.6562 8.9071 -2.3776 -6.5295 -0.7640 1.3655 -4.6562 -3.1376 -0.9908 -5.3888 -14.1129 -7.2900 9.8983 -8.6082 -3.2882 9.9851 3.5988 -1538.1799 -629.3479 -419.7237 -37.3532 -17.0705 -19.5544 -23.2632 -19.1650 12.7182 -374.1253 -381.7101 -184.8334 -6.6273 -3.2948 -0.6308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:9,12,11,10,7,6,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:24ONN2C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s2s3s4;s5;s6;s7s10;s3;s6;s7;s9;s9;s9;s10;s11;s2;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.470315 0.000000 3.700565 2.394069 0.000000 2.914119 2.504364 2.441614 0.000000 4.110725 3.612444 3.084440 1.429335 0.000000 2.926670 3.135604 3.537866 1.419280 2.466937 0.000000 5.000044 4.809703 4.421161 2.442455 1.418577 2.807229 0.000000 2.507879 1.423632 1.313607 1.501949 2.546760 2.521525 3.829234 0.000000 4.888919 4.038881 3.072792 2.581744 1.518304 3.874849 2.539158 3.005422 0.000000 4.111473 4.480041 4.752797 2.462584 2.859415 1.410981 2.443071 3.826311 4.377228 0.000000 5.015087 5.171497 5.110752 2.835908 2.473148 2.438855 1.412461 4.336794 3.851913 1.412552 0.000000 4.220757 2.803046 1.479884 3.810834 4.496874 4.810845 5.869283 2.416896 4.253805 6.114675 6.562688 0.000000 2.528878 2.978901 3.742605 2.173886 3.453067 1.093783 3.900995 2.712386 4.752545 2.173408 3.430859 4.790980 0.000000 5.974711 5.710992 5.156984 3.434424 2.169644 3.903855 1.096630 4.711595 2.718876 3.434898 2.174142 6.570498 4.997619 0.000000 4.517589 3.597979 3.039940 2.862879 2.184642 4.218896 3.329790 2.890533 1.105757 4.911773 4.553017 3.961313 4.963304 3.571432 0.000000 5.816232 5.071417 4.155520 3.484221 2.170820 4.635505 2.623889 4.088647 1.103755 4.861955 4.034587 5.299922 5.604785 2.338821 1.791295 0.000000 5.314893 4.255679 2.654617 2.943592 2.165956 4.257674 3.219014 3.055104 1.103612 4.874537 4.454992 3.749014 5.038549 3.410039 1.767808 1.798657 0.000000 4.606214 5.201759 5.645869 3.452461 3.954788 2.176502 3.439958 4.696783 5.472584 1.095406 2.183092 6.944399 2.503435 4.344835 5.989491 5.936139 5.948044 0.000000 5.994689 6.243414 6.181094 3.931866 3.460036 3.435815 2.177725 5.432707 4.716612 2.181651 1.096000 7.641814 4.341804 2.501158 5.461097 4.702079 5.330701 2.521809 0.000000 2.027791 1.026157 2.644813 3.405160 4.530674 3.967521 5.771129 2.106252 4.824748 5.354641 6.123007 2.501269 3.621385 6.667645 4.331096 5.885682 4.880058 6.006147 7.199330 0.000000 5.293910 3.884461 2.106662 4.547244 5.056453 5.570261 6.386263 3.304742 4.644726 6.797667 7.149429 1.101683 5.607040 6.993625 4.478163 5.608994 3.908805 7.639397 8.195238 3.586107 0.000000 4.280568 2.841186 2.160577 4.218333 4.777970 5.325126 6.194201 2.808122 4.320168 6.626229 6.994934 1.112040 5.353142 6.825183 3.758097 5.308719 3.956428 7.500073 8.077500 2.499940 1.790051 0.000000 4.039728 2.806461 2.180981 4.210620 5.156994 4.944383 6.477901 2.774834 5.158450 6.314766 6.977253 1.115984 4.673096 7.287825 4.869398 6.239421 4.729101 7.015012 8.060001 2.186213 1.784559 1.794225 0.000000 0.994458 1.963648 4.145745 3.063913 3.999971 3.185101 4.799868 2.908203 4.713858 4.174073 4.887021 4.747052 3.057879 5.687436 4.247622 5.526226 5.319322 4.722078 5.815552 2.671833 5.821367 4.640050 4.737704 0.000000 1.3867357 0.7051675 0.5383715 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4446 LenP2D= 15456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.41D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -533.876773468129 -533.900520487178 -0.023747019049 -534.019827747051 -0.119307259874 -533.657776188794 0.362051558257 -534.066607785952 -0.408831597158 -534.097054313677 -0.030446527725 -534.097678126733 -0.000623813056 -534.097698583249 -0.000020456516 -534.097708020488 -0.000009437239 -534.097722686392 -0.000014665903 -534.097722387688 0.000000298704 -534.097722861174 -0.000000473486 -534.097722864381 -0.000000003207 -534.097722889036 -0.000000024656 -534.097722889779 -0.000000000742 -534.097722889836 -0.000000000057 -534.097722889845 -0.000000000009 -534.097722890 17 5.319577191864e+02 -2.619679721463e+03 8.662785155478e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30592122e-01 2.63152723e-02 -6.08945849e-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 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.035182526 -0.016077644 -0.036782507 0.013814536 0.014267178 0.032170659 0.000455578 0.003003083 0.009456221 0.004511124 -0.002451349 -0.001436514 -0.001568975 0.001957625 -0.003001343 0.003201541 -0.005651479 0.002329363 -0.002495847 0.003461613 -0.000880017 0.007445792 0.002593889 -0.010550928 0.008446550 0.011441228 -0.001965604 -0.004164871 -0.008238604 0.004505280 -0.012298959 -0.001184624 0.000316582 0.000382363 0.007583732 0.009898573 0.002197405 -0.002334815 0.000460334 -0.002131627 0.004524875 -0.001882431 0.003620930 -0.000190800 -0.002139830 -0.004804946 0.001477662 -0.001382175 0.001987382 0.000841613 0.001166650 -0.002545953 -0.004241679 0.001758751 -0.004637602 -0.000435228 -0.000016372 0.007493950 0.008248033 0.001649048 0.002439125 -0.001762936 -0.003141186 0.001470696 0.001340137 -0.004388614 0.003188388 -0.006068836 -0.002257077 0.009175945 -0.012102676 0.006113138 0.036782507 0.009059624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -534.108399701948 -534.108424451033 -0.000024749084 -534.108420518776 0.000003932256 -534.108424997816 -0.000004479039 -534.108425074645 -0.000000076830 -534.108425092266 -0.000000017621 -534.108425092989 -0.000000000723 -534.108425093024 -0.000000000035 -534.108425093037 -0.000000000013 -534.108425093 9 5.314615007099e+02 -2.601488371109e+03 8.575559940131e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 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 -18.810450 -14.064034 -13.979683 -9.972737 -9.917462 -9.914916 -9.912903 -9.903169 -9.901582 -9.900153 -9.898477 -9.878879 -0.988164 -0.856900 -0.774321 -0.757535 -0.695322 -0.683534 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13254 0.85922 0.96645 0.93021 1.25841 1.00893 1.10332 0.44219 0.37942 0.32054 1.15948 0.83081 0.85089 0.76912 0.94467 0.92572 1.11106 0.16406 0.20881 0.37578 1.15979 0.83032 0.88139 0.76577 0.93704 0.99953 0.96806 0.00742 0.27805 0.27345 1.17433 0.81389 0.75201 0.44009 0.88018 0.91984 0.80841 -0.09688 -0.11905 0.20832 1.17445 0.81388 0.75876 0.42373 0.91566 0.89335 0.75130 -0.09159 -0.10953 0.17533 1.17440 0.81401 0.75585 0.53759 0.92661 0.92656 0.75354 0.03975 0.16021 0.23691 1.17440 0.81405 0.75310 0.53706 0.91478 0.92127 0.77532 0.08878 0.17676 0.25591 1.17448 0.81390 0.77928 0.36197 0.91765 0.81860 0.79570 0.00536 0.12863 0.13999 1.17418 0.81429 0.72307 0.73359 0.92783 0.87437 0.93186 0.21750 0.17563 0.23727 1.17440 0.81416 0.75329 0.52651 0.91675 0.92194 0.77199 0.01432 0.11412 0.24662 1.17443 0.81415 0.75698 0.52155 0.93850 0.90565 0.75631 0.14631 -0.01538 0.22844 1.17426 0.81441 0.73213 0.71913 0.80385 0.93660 0.94808 0.10550 0.23585 0.25114 0.51477 0.22491 0.51674 0.25262 0.50853 0.27060 0.51275 0.27468 0.50369 0.22469 0.51611 0.25510 0.51619 0.25739 0.49639 0.18730 0.51378 0.23378 0.50729 0.26916 0.50939 0.29215 0.48120 0.14788 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 O N N C C C C C C C C C H H H H H H H H H H H H -0.401218 -0.340378 -0.100815 0.218876 0.294672 -0.325430 -0.411439 0.064428 -0.809590 -0.254107 -0.226940 -0.720949 0.260313 0.230642 0.220876 0.212572 0.271626 0.228788 0.226418 0.316306 0.252434 0.223547 0.198453 0.370915 0.00000 3.94826579e-01 -1.90095281e-01 -7.62501021e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0035 -0.4832 -1.9381 2.2353 -58.4229 -70.6310 -72.2930 -0.8112 -0.4690 -1.5696 8.6928 -3.5154 -5.1774 -0.8112 -0.4690 -1.5696 -0.7704 4.2273 -9.5650 -17.9927 -4.1102 7.9357 0.7356 -9.7718 3.7673 2.1731 -1596.3967 -842.0312 -250.6563 -16.9476 -10.4588 7.4125 -56.1848 -31.2911 -9.1161 -418.9440 -369.3548 -175.1949 -21.2694 -0.9664 -4.5166 0 -534.1084251 9.529E-9 5.998E-5 6.4628502,-2.6135866,-3.8492637,-0.6030969,-0.3486792,-1.1669906 C01 [X(C9H12N2O1)] 0.3948266 -0.1900953 -0.762501 @ 0.000045910 0.000209711 0.000023221 -0.000019195 -0.000224391 -0.000025560 -0.000161169 0.000077446 0.000074401 -0.000066321 0.000066435 0.000006144 0.000063905 0.000004394 -0.000005823 0.000029349 -0.000002720 0.000012140 -0.000014769 0.000030951 0.000022146 0.000100090 -0.000112816 -0.000085814 -0.000056998 -0.000079885 -0.000011206 -0.000020662 -0.000008140 0.000003677 -0.000017100 -0.000018473 0.000000532 0.000172114 -0.000114993 -0.000040354 -0.000004930 -0.000003315 -0.000008761 -0.000004550 -0.000011150 0.000005860 0.000018358 0.000024109 0.000021486 0.000011011 0.000011867 -0.000006442 0.000001292 0.000031812 0.000011297 0.000003021 -0.000008614 -0.000005445 -0.000004017 -0.000009235 0.000002651 0.000022707 0.000057820 0.000019179 -0.000002464 0.000029012 0.000010113 -0.000014509 0.000040484 0.000021126 -0.000065868 0.000058417 -0.000011762 -0.000015204 -0.000048725 -0.000032807 152.10909999999996 AuxInfo=1/0/N:9,12,11,10,7,6,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:24ONN2C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s2s3s4;s5;s6;s7s10;s3;s6;s7;s9;s9;s9;s10;s11;s2;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000271093 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:9,12,11,10,7,6,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:24ONN2C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s2s3s4;s5;s6;s7s10;s3;s6;s7;s9;s9;s9;s10;s11;s2;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16286.inp" -scrdir="/scratch/" chk=000271093-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 000271093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000180 0.000062 0.042025 0.014004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.878046e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.3624239992 144 336 144 44 44 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 24 24 24 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 0 152.10909999999996 AuxInfo=1/0/N:9,12,11,10,7,6,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:24ONN2C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s2s3s4;s5;s6;s7s10;s3;s6;s7;s9;s9;s9;s10;s11;s2;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.470315 0.000000 3.700565 2.394069 0.000000 2.914119 2.504363 2.441614 0.000000 4.110725 3.612444 3.084441 1.429335 0.000000 2.926670 3.135604 3.537866 1.419280 2.466937 0.000000 5.000043 4.809702 4.421161 2.442455 1.418577 2.807229 0.000000 2.507879 1.423632 1.313607 1.501949 2.546759 2.521525 3.829234 0.000000 4.888919 4.038880 3.072792 2.581744 1.518304 3.874849 2.539158 3.005422 0.000000 4.111473 4.480040 4.752797 2.462584 2.859415 1.410981 2.443071 3.826311 4.377228 0.000000 5.015086 5.171497 5.110752 2.835908 2.473148 2.438855 1.412462 4.336794 3.851913 1.412553 0.000000 4.220757 2.803046 1.479884 3.810834 4.496874 4.810845 5.869284 2.416896 4.253805 6.114675 6.562689 0.000000 2.528879 2.978901 3.742605 2.173886 3.453067 1.093783 3.900995 2.712386 4.752544 2.173407 3.430859 4.790980 0.000000 5.974710 5.710992 5.156984 3.434425 2.169644 3.903855 1.096630 4.711595 2.718875 3.434899 2.174142 6.570498 4.997619 0.000000 4.517590 3.597979 3.039940 2.862880 2.184642 4.218896 3.329790 2.890533 1.105756 4.911773 4.553018 3.961313 4.963304 3.571432 0.000000 5.816232 5.071416 4.155521 3.484221 2.170820 4.635506 2.623889 4.088647 1.103756 4.861956 4.034587 5.299922 5.604786 2.338821 1.791295 0.000000 5.314893 4.255679 2.654617 2.943593 2.165956 4.257674 3.219015 3.055104 1.103613 4.874537 4.454993 3.749014 5.038549 3.410039 1.767808 1.798658 0.000000 4.606214 5.201759 5.645870 3.452461 3.954788 2.176502 3.439958 4.696783 5.472584 1.095406 2.183092 6.944400 2.503436 4.344835 5.989492 5.936140 5.948044 0.000000 5.994689 6.243414 6.181094 3.931866 3.460036 3.435815 2.177726 5.432707 4.716612 2.181652 1.096000 7.641815 4.341804 2.501159 5.461097 4.702080 5.330701 2.521809 0.000000 2.027791 1.026158 2.644814 3.405160 4.530674 3.967521 5.771129 2.106253 4.824748 5.354641 6.123007 2.501270 3.621385 6.667645 4.331097 5.885682 4.880059 6.006147 7.199331 0.000000 5.293910 3.884461 2.106661 4.547243 5.056452 5.570261 6.386262 3.304742 4.644726 6.797667 7.149429 1.101682 5.607039 6.993625 4.478163 5.608994 3.908805 7.639397 8.195238 3.586107 0.000000 4.280569 2.841186 2.160578 4.218333 4.777970 5.325126 6.194201 2.808122 4.320169 6.626229 6.994934 1.112040 5.353142 6.825183 3.758097 5.308720 3.956429 7.500073 8.077500 2.499940 1.790050 0.000000 4.039728 2.806461 2.180981 4.210621 5.156995 4.944382 6.477902 2.774835 5.158450 6.314766 6.977253 1.115985 4.673095 7.287825 4.869399 6.239422 4.729102 7.015012 8.060001 2.186213 1.784559 1.794226 0.000000 0.994457 1.963648 4.145745 3.063913 3.999971 3.185101 4.799868 2.908203 4.713857 4.174073 4.887021 4.747052 3.057879 5.687436 4.247622 5.526226 5.319322 4.722079 5.815552 2.671834 5.821367 4.640050 4.737704 0.000000 C9H12N2O 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 0 152.10909999999996 AuxInfo=1/0/N:9,12,11,10,7,6,5,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:24ONN2C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s2s3s4;s5;s6;s7s10;s3;s6;s7;s9;s9;s9;s10;s11;s2;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3867355 0.7051674 0.5383715 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= 4656 NPrTT= 23724 LenC2= 4446 LenP2D= 15456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.41D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -533.893252621733 -533.886714390252 0.006538231481 -534.006751652435 -0.120037262183 -533.696344115049 0.310407537385 -534.086131369358 -0.389787254309 -534.106270257377 -0.020138888018 -534.108307770185 -0.002037512808 -534.108358097222 -0.000050327037 -534.108372259254 -0.000014162032 -534.108373754225 -0.000001494971 -534.108406761052 -0.000033006827 -534.108406837594 -0.000000076542 -534.108406811069 0.000000026525 -534.108406871418 -0.000000060349 -534.108406877396 -0.000000005979 -534.108406877575 -0.000000000178 -534.108406877592 -0.000000000017 -534.108406877583 0.000000000008 -534.108406878 18 5.314615440606e+02 -2.601488406206e+03 8.575560312690e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033401. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 2.52D+02 7.72D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 8.53D+01 1.56D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 2.59D-01 5.29D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 6.12D-05 7.21D-04. 44 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 7.01D-09 1.12D-05. 3 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 9.86D-13 9.42D-08. 2 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 5.24D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 337 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.545 -10.261 120.329 3.279 5.388 75.815 256.549 -23.479 246.686 9.583 4.546 135.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT892.600S 2018-03-16T07:24:46.000+01:00 -18.81046 -14.06404 -13.97967 -9.97273 -9.91746 -9.91492 -9.91290 -9.90317 -9.90158 -9.90015 -9.89848 -9.87888 -0.98817 -0.85690 -0.77432 -0.75754 -0.69532 -0.68353 -0.63426 -0.61039 -0.55967 -0.53546 -0.51538 -0.48707 -0.46161 -0.43091 -0.41535 -0.40446 -0.38589 -0.37862 -0.37544 -0.36115 -0.35812 -0.35093 -0.33174 -0.31196 -0.30321 -0.29744 -0.28928 -0.26278 -0.22095 -0.21307 -0.19817 -0.18972 -0.05151 -0.02905 -0.01788 0.00740 0.05057 0.07302 0.09927 0.10261 0.10826 0.12312 0.13209 0.13996 0.14569 0.15485 0.17207 0.17633 0.17931 0.18276 0.19073 0.21434 0.21786 0.23743 0.24078 0.26311 0.27053 0.27499 0.28844 0.29900 0.30403 0.31093 0.32505 0.35523 0.35882 0.36713 0.37272 0.37965 0.38393 0.39906 0.40052 0.40715 0.42494 0.43070 0.44137 0.44930 0.45979 0.47576 0.48486 0.51402 0.52320 0.53610 0.56474 0.57536 0.60658 0.61957 0.63605 0.64422 0.64929 0.70044 0.72490 0.74630 0.76005 0.77848 0.81032 0.82686 0.85944 0.89315 0.89860 0.91080 0.93637 0.96077 1.00363 1.01349 1.02807 1.03773 1.06530 1.09431 1.11082 1.11753 1.14410 1.19679 1.21980 1.23336 1.29244 1.32307 1.41010 1.46123 1.49729 1.61833 22.30116 22.53096 22.55151 22.58194 22.61337 22.64773 22.68210 22.69712 22.79338 31.43995 31.56430 41.44015 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 O N N C C C C C C C C C H H H H H H H H H H H H -0.401223 -0.340483 -0.100821 0.218898 0.294584 -0.325459 -0.411406 0.064532 -0.809462 -0.254035 -0.226948 -0.720949 0.260340 0.230626 0.220847 0.212540 0.271595 0.228766 0.226415 0.316308 0.252436 0.223542 0.198442 0.370914 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.030309 -0.024175 -0.100821 0.218898 0.294584 -0.065119 -0.180779 0.064532 -0.104480 -0.025269 -0.000533 -0.046529 0.00000 -3.76678970e-01 -3.18484721e-01 7.28200427e-01 1.49545105e+02 -1.02609672e+01 1.20328765e+02 3.27910329e+00 5.38791384e+00 7.58152378e+01 -12.0976 -0.0009 -0.0006 -0.0002 1.3398 3.6634 45.7306 84.6036 92.2210 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 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