Gaussian 09 GINC-KIMIK2033 CBGUSER 000151138 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.0731 0 1 AuxInfo=1/0/N:5,6,8,9,4,7,10,1,2,3/E:(1,2)(3,4)/CRV:7.3,10.1/rA:22OOO1CCCCCCC3HHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s2s3s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17695.inp" -scrdir="/scratch/" chk=000151138.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000151138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 7 21 10 22 10 5 6 10 11 8 12 13 9 14 15 8 9 16 17 18 19 20 1.4237 0.9724 1.3554 0.981 1.2221 1.5304 1.5303 1.5011 1.0982 1.5267 1.0958 1.098 1.5272 1.098 1.0967 1.5253 1.5261 1.0965 1.0969 1.0977 1.0969 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 5 5 5 6 6 10 4 4 4 8 8 12 4 4 4 9 9 14 1 1 1 8 8 9 5 5 5 7 7 17 6 6 6 7 7 19 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 21 22 6 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 8 9 16 9 16 16 7 17 18 17 18 18 7 19 20 19 20 20 3 4 4 107.5336 111.9325 112.8078 110.1504 109.1537 110.9187 107.6066 105.9229 113.0153 112.0101 108.1873 109.1988 108.1538 105.9565 113.3611 108.3095 111.0204 108.1758 109.4336 106.2466 108.586 109.5975 107.7409 111.2756 109.556 110.0046 111.7471 109.8825 110.0742 109.6277 109.8259 105.4944 111.9033 110.622 109.6458 109.6457 109.5899 105.2165 124.2673 110.6861 125.0465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 21 21 21 22 22 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 6 6 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 9 9 9 16 16 16 1 1 1 8 8 8 16 16 16 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 9 16 3 4 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 2 3 2 3 2 3 7 17 18 7 17 18 7 17 18 7 19 20 7 19 20 7 19 20 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 -179.7581 58.5009 -61.1799 0.1395 -179.9875 -48.6256 -172.4802 71.1019 75.908 -47.9466 -164.3645 -168.1917 67.9538 -48.4642 48.0828 -71.9724 171.7414 -76.0292 163.9156 47.6293 168.5389 48.4836 -67.8026 57.1492 -122.9789 -177.2375 2.6343 -60.7635 119.1084 52.7354 174.6619 -69.5775 178.1211 -59.9524 55.8082 -67.0113 54.9151 170.6758 -51.5443 71.0352 -173.3633 68.587 -168.8335 -53.232 -176.0667 -53.4872 62.1143 -176.514 61.4131 -54.059 -55.8045 -177.8774 66.6505 66.0598 -56.0132 -171.4852 175.2702 52.1364 -62.8787 55.1572 -67.9766 177.0083 -66.4462 170.42 55.4049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3461 LenP2D= 12607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.93D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00443 0.00584 0.00607 0.00676 0.01959 0.02187 0.02274 0.03819 0.04005 0.04053 0.04358 0.04598 0.04854 0.04888 0.05134 0.05411 0.05566 0.05823 0.06122 0.06523 0.07788 0.07961 0.08138 0.08157 0.08281 0.08355 0.09243 0.12110 0.13439 0.15060 0.15462 0.16152 0.16523 0.18050 0.20873 0.23638 0.27329 0.27839 0.28302 0.28461 0.29477 0.29847 0.30798 0.33402 0.33858 0.33913 0.33939 0.33982 0.34025 0.34052 0.34061 0.34161 0.34802 0.35744 0.42853 0.48550 0.51993 0.54525 1.01202 RFO step: Lambda=-4.34265305D-08. 1 2 3 0.00143359 0.00000282 0.00000000 0.00000248 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.78769 1.87333 2.65674 1.88163 2.36476 2.94710 2.92825 2.88489 2.09760 2.92077 2.08491 2.09461 2.92694 2.09482 2.08726 2.90271 2.91440 2.10853 2.08853 2.09328 2.08968 2.09633 1.89830 1.90047 1.94201 1.95562 1.87650 1.94087 1.90975 1.83441 1.95372 1.91641 1.87986 1.92733 1.91125 1.87289 1.95447 1.88384 1.92265 1.91410 1.91258 1.87428 1.85653 1.95361 1.91255 1.94095 1.90217 1.89726 1.93593 1.92700 1.93254 1.90925 1.88996 1.86749 1.94194 1.91680 1.90757 1.90218 1.92115 1.87293 2.11330 1.94489 2.22450 3.03731 0.91408 -1.19211 0.00397 3.11439 -0.92477 -3.07192 1.17716 1.26034 -0.88681 -2.92092 -3.01571 1.12032 -0.91379 0.91486 -1.19367 3.04809 -1.27847 2.89618 0.85476 2.98596 0.87742 -1.16400 0.90175 -2.27348 3.08749 -0.08774 -1.13094 1.97702 0.96594 3.08534 -1.13286 3.10689 -1.05689 1.00809 -1.11762 1.00179 3.06677 -0.95040 1.15723 -3.07566 1.14051 -3.03505 -0.98475 -3.08936 -0.98174 1.06857 -3.12646 1.02693 -1.00253 -0.99518 -3.12498 1.12875 1.09609 -1.03370 -3.06316 3.06209 0.94589 -1.10376 0.98814 -1.12805 3.10548 -1.10605 3.06094 1.01129 0.00002 -0.00002 0.00008 -0.00001 -0.00012 0.00001 -0.00002 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 -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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00004 -0.00022 -0.00002 -0.00001 -0.00003 -0.00011 -0.00021 0.00004 -0.00001 -0.00006 -0.00003 0.00007 -0.00005 -0.00003 -0.00004 -0.00005 -0.00007 -0.00004 -0.00003 -0.00003 -0.00007 -0.00008 -0.00004 -0.00002 0.00031 0.00006 -0.00009 -0.00020 -0.00008 -0.00005 0.00011 -0.00003 0.00002 -0.00008 0.00003 -0.00017 -0.00003 0.00006 -0.00002 0.00014 0.00003 -0.00002 -0.00010 0.00004 0.00005 -0.00003 0.00005 0.00000 0.00015 -0.00009 -0.00007 0.00004 -0.00004 -0.00001 0.00004 0.00004 0.00004 0.00002 -0.00013 -0.00003 0.00028 -0.00025 0.00341 0.00341 0.00339 -0.00018 -0.00043 -0.00028 -0.00034 -0.00042 -0.00017 -0.00023 -0.00031 -0.00006 -0.00013 -0.00021 0.00036 0.00051 0.00046 0.00003 0.00018 0.00013 0.00030 0.00045 0.00040 -0.00333 -0.00360 -0.00319 -0.00346 -0.00351 -0.00378 -0.00005 -0.00003 -0.00004 0.00007 0.00008 0.00008 0.00007 0.00008 0.00008 -0.00020 -0.00013 -0.00024 -0.00036 -0.00029 -0.00040 -0.00026 -0.00019 -0.00030 0.00026 0.00012 0.00018 0.00016 0.00002 0.00008 0.00024 0.00009 0.00016 -0.00007 -0.00014 -0.00002 -0.00002 -0.00009 0.00003 -0.00005 -0.00012 0.00000 0.00004 0.00002 0.00019 0.00001 -0.00002 -0.00006 0.00007 0.00011 0.00002 -0.00001 0.00000 0.00003 -0.00005 0.00004 -0.00002 0.00004 -0.00001 0.00004 0.00002 0.00002 0.00003 0.00003 0.00006 0.00001 -0.00006 0.00011 -0.00005 -0.00001 0.00000 0.00000 -0.00005 -0.00005 0.00003 -0.00007 0.00011 0.00003 -0.00002 0.00013 -0.00002 0.00002 -0.00011 0.00000 -0.00005 -0.00004 0.00002 0.00005 0.00006 -0.00004 0.00008 -0.00008 -0.00003 0.00004 0.00001 -0.00003 -0.00004 0.00002 0.00001 -0.00006 0.00008 -0.00002 -0.00004 0.00003 0.00001 0.00089 0.00088 0.00094 -0.00005 -0.00009 -0.00013 0.00002 -0.00001 -0.00010 0.00005 0.00002 -0.00007 0.00008 0.00005 0.00026 0.00017 0.00010 0.00017 0.00007 0.00001 0.00017 0.00007 0.00001 -0.00069 -0.00073 -0.00069 -0.00073 -0.00069 -0.00073 -0.00006 -0.00001 -0.00012 -0.00021 -0.00015 -0.00026 -0.00014 -0.00009 -0.00019 -0.00010 -0.00019 -0.00019 0.00006 -0.00003 -0.00003 0.00000 -0.00008 -0.00009 0.00022 0.00025 0.00025 0.00018 0.00020 0.00021 0.00020 0.00022 0.00022 -0.00018 -0.00014 -0.00013 -0.00013 -0.00010 -0.00008 -0.00021 -0.00017 -0.00016 0.00011 -0.00002 -0.00002 -0.00001 -0.00004 -0.00009 -0.00004 -0.00010 0.00006 -0.00002 -0.00006 0.00000 0.00002 0.00000 -0.00004 0.00000 -0.00005 -0.00004 -0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00003 -0.00008 0.00042 0.00001 -0.00009 -0.00019 -0.00008 -0.00010 0.00006 0.00000 -0.00005 0.00003 0.00007 -0.00018 0.00010 0.00004 -0.00001 0.00003 0.00003 -0.00006 -0.00014 0.00006 0.00011 0.00003 0.00001 0.00008 0.00007 -0.00011 -0.00003 0.00005 -0.00007 -0.00005 0.00006 0.00005 -0.00002 0.00010 -0.00015 -0.00008 0.00031 -0.00024 0.00430 0.00429 0.00433 -0.00023 -0.00053 -0.00041 -0.00032 -0.00043 -0.00027 -0.00018 -0.00029 -0.00014 -0.00004 -0.00015 0.00062 0.00068 0.00056 0.00020 0.00026 0.00014 0.00047 0.00053 0.00041 -0.00402 -0.00433 -0.00388 -0.00419 -0.00420 -0.00451 -0.00011 -0.00005 -0.00015 -0.00014 -0.00008 -0.00018 -0.00007 -0.00001 -0.00011 -0.00031 -0.00032 -0.00043 -0.00031 -0.00032 -0.00044 -0.00025 -0.00027 -0.00038 0.00049 0.00037 0.00043 0.00034 0.00022 0.00029 0.00044 0.00031 0.00038 -0.00025 -0.00028 -0.00015 -0.00015 -0.00018 -0.00005 -0.00026 -0.00029 -0.00016 2.78780 1.87331 2.65671 1.88162 2.36472 2.94701 2.92821 2.88479 2.09766 2.92075 2.08484 2.09460 2.92697 2.09482 2.08721 2.90271 2.91434 2.10849 2.08851 2.09328 2.08968 2.09629 1.89828 1.90044 1.94193 1.95604 1.87652 1.94078 1.90956 1.83433 1.95362 1.91647 1.87986 1.92728 1.91129 1.87296 1.95429 1.88393 1.92269 1.91409 1.91262 1.87431 1.85647 1.95347 1.91262 1.94106 1.90220 1.89727 1.93601 1.92707 1.93242 1.90922 1.89001 1.86742 1.94189 1.91686 1.90762 1.90216 1.92125 1.87278 2.11323 1.94520 2.22426 3.04161 0.91837 -1.18778 0.00374 3.11386 -0.92518 -3.07224 1.17673 1.26007 -0.88698 -2.92121 -3.01585 1.12028 -0.91394 0.91548 -1.19299 3.04865 -1.27827 2.89644 0.85490 2.98642 0.87795 -1.16359 0.89773 -2.27781 3.08361 -0.09192 -1.13514 1.97251 0.96583 3.08530 -1.13301 3.10675 -1.05697 1.00791 -1.11769 1.00178 3.06666 -0.95070 1.15691 -3.07609 1.14020 -3.03537 -0.98519 -3.08962 -0.98200 1.06818 -3.12597 1.02729 -1.00210 -0.99484 -3.12476 1.12904 1.09653 -1.03339 -3.06278 3.06183 0.94561 -1.10391 0.98799 -1.12824 3.10543 -1.10631 3.06065 1.01114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000015 0.006489 0.001434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.724196e-08 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 7 21 10 22 10 5 6 10 11 8 12 13 9 14 15 8 9 16 17 18 19 20 1.4752 0.9913 1.4059 0.9957 1.2514 1.5595 1.5496 1.5266 1.11 1.5456 1.1033 1.1084 1.5489 1.1085 1.1045 1.536 1.5422 1.1158 1.1052 1.1077 1.1058 1.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 10 5 5 5 6 6 10 4 4 4 8 8 12 4 4 4 9 9 14 1 1 1 8 8 9 5 5 5 7 7 17 6 6 6 7 7 19 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 21 22 6 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 8 9 16 9 16 16 7 17 18 17 18 18 7 19 20 19 20 20 3 4 4 108.7646 108.8887 111.2689 112.0486 107.5157 111.2037 109.4209 105.1039 111.9399 109.8022 107.7083 110.428 109.5067 107.3086 111.983 107.9359 110.1597 109.6696 109.583 107.3883 106.3714 111.9334 109.5813 111.2085 108.9863 108.705 110.9204 110.4088 110.7262 109.392 108.2866 106.9994 111.2649 109.8244 109.2958 108.9868 110.0739 107.3108 121.0833 111.434 127.4547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 21 21 21 22 22 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 6 6 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 1 1 1 9 9 9 16 16 16 1 1 1 8 8 8 16 16 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 9 16 3 4 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 2 3 2 3 2 3 7 17 18 7 17 18 7 17 18 7 19 20 7 19 20 7 19 20 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 174.0252 52.3727 -68.303 0.2277 178.4415 -52.9856 -176.008 67.446 72.2122 -50.8103 -167.3562 -172.7877 64.1899 -52.356 52.4177 -68.3925 174.6426 -73.2509 165.939 48.9741 171.0827 50.2726 -66.6923 51.6666 -130.2605 176.9003 -5.0269 -64.7979 113.275 55.3442 176.7772 -64.908 178.0115 -60.5555 57.7594 -64.0347 57.3983 175.7131 -54.4539 66.3042 -176.2222 65.3462 -173.8958 -56.4221 -177.0074 -56.2494 61.2243 -179.133 58.8387 -57.4408 -57.0197 -179.048 64.6725 62.8015 -59.2267 -175.5062 175.4446 54.1956 -63.2406 56.6163 -64.6328 177.931 -63.372 175.379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0731 AuxInfo=1/0/N:5,6,8,9,4,7,10,1,2,3/E:(1,2)(3,4)/CRV:7.3,10.1/rA:22OOO1CCCCCCC3HHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s2s3s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.681510 0.000000 4.856204 2.279540 0.000000 4.266519 2.351190 2.419501 0.000000 3.758663 2.825145 3.476214 1.530439 0.000000 3.770461 3.695178 2.783090 1.530275 2.549449 0.000000 1.423686 4.688952 4.065306 2.968481 2.526463 2.529836 0.000000 2.395367 3.694900 3.766120 2.549523 1.526691 2.957254 1.525324 0.000000 2.411100 4.398792 3.161224 2.554856 2.959916 1.527158 1.526114 2.518919 0.000000 4.790618 1.355443 1.222141 1.501123 2.485647 2.497090 3.769378 3.160586 3.181339 0.000000 5.267635 2.572772 3.068498 1.098247 2.156697 2.136491 3.905654 3.477531 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3.392694 2.157369 1.107717 2.800127 2.916094 3.886062 2.528717 3.106361 4.084946 4.200240 3.078858 1.778863 0.000000 2.703536 4.125926 2.650137 2.866210 3.395715 2.187133 2.170488 2.810921 1.105812 2.904440 3.893509 4.215901 4.072807 3.099609 2.495020 3.085479 3.809952 2.616510 0.000000 2.791954 5.457273 4.070636 3.520056 3.983613 2.182926 2.187128 3.501758 1.109331 4.164854 4.342079 5.026958 4.210446 2.492888 2.520790 2.497152 4.334154 3.809557 1.784225 0.000000 0.991325 6.376053 5.452779 4.868168 4.538851 4.094939 2.024781 3.280901 2.627851 5.403271 5.867070 5.426892 4.790407 4.367406 4.773187 2.440677 3.569690 3.494172 2.881098 2.504121 0.000000 6.211001 0.995715 2.377833 3.287804 3.819137 4.501653 5.374240 4.394320 5.001875 1.968329 3.548730 3.406296 4.803947 5.383427 4.608201 6.144804 5.147212 3.821878 4.525088 6.019405 6.900936 0.000000 2.1568026 0.8967412 0.8234105 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3459 LenP2D= 12535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.96D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -498.713006715092 -498.808902017252 -0.095895302160 -498.898888968212 -0.089986950960 -498.155162866314 0.743726101897 -498.909720798290 -0.754557931976 -498.994207640670 -0.084486842380 -498.995928058647 -0.001720417978 -498.996072353258 -0.000144294611 -498.996098143159 -0.000025789900 -498.996099041349 -0.000000898190 -498.996233524363 -0.000134483014 -498.996233801802 -0.000000277440 -498.996233648728 0.000000153074 -498.996233867788 -0.000000219060 -498.996233870614 -0.000000002825 -498.996233870729 -0.000000000115 -498.996233870743 -0.000000000014 -498.996233870745 -0.000000000002 -498.996233871 18 4.973399073208e+02 -2.323679647418e+03 7.494882702321e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31107174. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24826372e-01 1.45989971e-01 8.53634902e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013963292 0.012794685 -0.026689823 0.018511177 0.025993180 -0.000177806 0.005831184 -0.035724190 -0.031519477 0.002765618 -0.004005987 0.004794389 -0.007758505 0.010266021 0.008223565 -0.004617735 -0.004565772 0.005652743 0.015098190 -0.000535462 0.005031083 -0.002790538 0.002050512 -0.004585523 0.002650966 -0.002908057 -0.000511949 -0.017287681 0.006143077 0.023711575 0.004637373 0.004017313 0.004843188 0.005912206 0.001319804 -0.000557396 -0.002077487 0.001337320 0.007290158 -0.001505892 0.001970901 0.007539853 0.004456406 -0.003263059 -0.000802293 0.000893802 0.003003786 0.014780022 -0.003749781 0.004824535 0.000731163 0.000687284 -0.004685220 -0.006600382 0.002933017 0.002436053 -0.005846235 -0.005415727 -0.005906816 0.004433212 -0.012154082 -0.012077890 -0.000317687 0.006943497 -0.002484733 -0.009422380 0.035724190 0.010372850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.006435674026 -499.006466733158 -0.000031059133 -499.006465721476 0.000001011682 -499.006467091796 -0.000001370319 -499.006467117776 -0.000000025981 -499.006467135418 -0.000000017641 -499.006467135594 -0.000000000176 -499.006467135593 0.000000000001 -499.006467135608 -0.000000000015 -499.006467136 9 4.966245749460e+02 -2.304649224619e+03 7.404211678045e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31105515. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -18.812376 -18.769734 -18.751673 -10.038541 -9.945188 -9.927892 -9.903889 -9.903322 -9.892468 -9.890637 -1.018598 -0.937743 -0.918746 -0.764551 -0.686629 -0.677063 -0.598225 -0.560740 -0.535292 -0.502172 -0.453412 -0.439873 -0.435628 -0.417015 -0.398333 -0.383428 -0.366136 -0.357339 -0.347567 -0.339312 -0.328081 -0.307083 -0.300422 -0.289233 -0.283867 -0.276546 -0.258368 -0.233338 -0.212043 -0.056000 0.034073 0.046535 0.084623 0.101329 0.111160 0.115006 0.121789 0.126491 0.140479 0.154079 0.164285 0.173268 0.176341 0.181788 0.183196 0.199598 0.207475 0.216073 0.227788 0.229236 0.244944 0.266682 0.293673 0.311576 0.316329 0.317926 0.330462 0.338766 0.371552 0.380766 0.401789 0.407486 0.434320 0.453051 0.457973 0.465064 0.469993 0.485135 0.491400 0.502846 0.542548 0.596802 0.633186 0.662890 0.679715 0.688861 0.722387 0.758979 0.804887 0.807456 0.846197 0.852884 0.876258 0.910065 0.916568 0.952880 0.969510 1.000691 1.017277 1.064526 1.074561 1.118689 1.126483 1.146295 1.160015 1.194802 1.218445 1.246219 1.314268 1.401370 1.439125 1.606308 1.705045 1.756798 22.385422 22.472014 22.595164 22.605025 22.659488 22.661328 22.676655 41.458938 41.532930 41.543729 29.116052 29.116921 29.118241 15.957462 15.960795 15.957382 15.957980 15.957956 15.956851 15.956787 2.507574 2.857827 2.518817 1.388353 1.592875 1.407534 1.754075 1.398579 1.628430 1.379585 1.381902 1.213704 1.423895 2.204702 1.227726 1.377801 1.441659 1.727539 1.462277 1.182401 1.842546 1.255727 1.453882 1.385626 1.680581 2.253928 1.725808 2.394615 2.185896 2.260692 1.543223 1.465167 1.314701 1.155969 1.340896 1.307118 1.174887 1.361798 1.759683 1.759973 1.500127 1.580312 1.367224 1.376669 1.514957 1.432150 1.314003 1.419161 1.189860 1.655206 1.712371 1.704880 1.494767 1.219608 1.385757 1.601183 1.499162 1.417898 1.863723 2.109331 2.022565 1.532810 2.675626 2.227204 2.178127 2.284943 2.373713 2.856735 2.252370 2.475964 2.046812 2.536360 2.288406 2.287554 2.276749 2.026207 2.391117 2.402764 2.654134 2.849464 2.700985 2.866081 2.924713 3.024675 2.844140 2.904063 2.974916 2.923883 3.075965 2.719442 2.830555 2.786799 2.690009 2.742739 2.727343 2.736051 2.746514 2.808974 2.878326 2.989690 2.894696 4.847899 5.171624 4.921054 57.408503 57.413088 57.409332 57.413362 57.389031 57.360700 57.387953 105.853601 105.844270 105.844312 4.966245749460D+02 PT947.100S Sat Sep 2 18:18:54 2017 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 O O O C C C C C C C H H H H H H H H H H H H -0.428437 -0.402393 -0.210039 -0.162527 -0.455973 -0.445283 -0.039296 -0.443998 -0.483184 0.127742 0.255461 0.249409 0.208347 0.205936 0.227915 0.184005 0.222048 0.226983 0.269978 0.183605 0.331890 0.377812 0.00000 -9.92789 -9.90389 -9.90332 -9.89247 -9.89064 -1.01860 -0.93774 -0.91875 -0.76455 -0.68663 -0.67706 -0.59823 -0.56074 -0.53529 -0.50217 -0.45341 -0.43987 -0.43563 -0.41701 -0.39833 -0.38343 -0.36614 -0.35734 -0.34757 -0.33931 -0.32808 -0.30708 -0.30042 -0.28923 -0.28387 -0.27655 -0.25837 -0.23334 -0.21204 -0.05600 0.03407 0.04654 0.08462 0.10133 0.11116 0.11501 0.12179 0.12649 0.14048 0.15408 0.16428 0.17327 0.17634 0.18179 0.18320 0.19960 0.20747 0.21607 0.22779 0.22924 0.24494 0.26668 0.29367 0.31158 0.31633 0.31793 0.33046 0.33877 0.37155 0.38077 0.40179 0.40749 0.43432 0.45305 0.45797 0.46506 0.46999 0.48513 0.49140 0.50285 0.54255 0.59680 0.63319 0.66289 0.67972 0.68886 0.72239 0.75898 0.80489 0.80746 0.84620 0.85288 0.87626 0.91007 0.91657 0.95288 0.96951 1.00069 1.01728 1.06453 1.07456 1.11869 1.12648 1.14630 1.16002 1.19480 1.21844 1.24622 1.31427 1.40137 1.43912 1.60631 1.70504 1.75680 22.38542 22.47201 22.59516 22.60502 22.65949 22.66133 22.67666 41.45894 41.53293 41.54373 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 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-0.11856 0.14477 0.07071 -0.41115 -0.22619 0.07611 -0.18226 -0.22496 0.20752 0.04760 -0.25376 -0.18562 0.47369 -0.12798 -0.28194 0.16126 0.22661 0.38074 0.02096 -0.00238 -0.03703 -0.05626 -0.01716 -0.03609 -0.02845 0.01852 -0.00240 -0.00286 0.00176 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 12 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|12 H 1S|2S|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 1.13237 0.85943 0.94545 0.92643 1.10908 1.15559 1.16754 0.34274 0.38022 0.43219 1.13237 0.85936 0.95391 0.89193 1.12512 1.17255 1.14528 0.36360 0.40623 0.37220 1.13254 0.85915 0.97718 0.85064 1.16268 1.08836 1.12481 0.41348 0.27804 0.34214 1.17431 0.81408 0.72426 0.61209 0.87679 0.88589 0.86872 0.08151 0.01428 0.10275 1.17429 0.81425 0.72148 0.65207 0.88484 0.86907 0.90260 0.12165 0.13002 0.16006 1.17429 0.81424 0.72115 0.65034 0.87163 0.89302 0.89473 0.11110 0.13952 0.16045 1.17447 0.81413 0.74249 0.53164 0.80626 0.90139 0.82343 0.08703 0.06218 0.07942 1.17427 0.81421 0.72457 0.62501 0.87585 0.89873 0.89551 0.10930 0.15302 0.15652 1.17428 0.81422 0.72334 0.62982 0.87739 0.87848 0.91152 0.13858 0.11452 0.20367 1.17473 0.81388 0.81127 0.26393 0.77792 0.78989 0.83859 0.15531 0.08551 0.14779 0.50988 0.23926 0.51220 0.24547 0.51341 0.28294 0.51361 0.28257 0.51149 0.26178 0.51699 0.30981 0.51279 0.26551 0.51113 0.26642 0.50939 0.23398 0.51424 0.30148 0.49038 0.18003 0.47290 0.15017 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 O O O C C C C C C C H H H H H H H H H H H H -0.451033 -0.422546 -0.229019 -0.154687 -0.430337 -0.430467 -0.022441 -0.426974 -0.465825 0.141168 0.250860 0.242330 0.203652 0.203824 0.226723 0.173198 0.221700 0.222451 0.256632 0.184279 0.329588 0.376923 0.00000 1.32808118e-01 4.45144047e-02 8.53666979e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3376 0.1131 2.1698 2.1988 -57.3461 -62.8711 -59.5682 7.6018 -5.3172 -1.8532 2.5824 -2.9426 0.3602 7.6018 -5.3172 -1.8532 21.9824 1.6055 -3.0880 -10.4334 -15.3185 -4.7686 16.3534 3.2071 1.8974 -12.8741 -1024.1151 -445.8752 -298.7400 88.0045 -62.7962 2.9602 -0.8225 -15.3919 2.5888 -274.8295 -228.3838 -128.8085 -0.8399 10.1962 16.7746 0 -499.0064671 4.045E-9 4.009E-5 1.9199303,-2.1877585,0.2678281,5.6517506,-3.9532184,-1.3777812 C01 [X(C7H12O3)] 0.1328081 0.0445144 0.853667 @ 0.000004078 0.000006297 -0.000042688 0.000063507 0.000049940 -0.000013588 -0.000009850 0.000103230 0.000045828 0.000031510 -0.000054021 -0.000056617 0.000006910 0.000006905 0.000028074 0.000016122 0.000003851 -0.000017694 0.000031371 0.000024677 0.000023940 0.000011095 0.000003745 0.000047590 -0.000030908 0.000035986 -0.000036151 -0.000074548 -0.000173493 -0.000001213 -0.000011720 -0.000056071 0.000018342 0.000010541 -0.000027609 0.000047290 0.000012798 -0.000028337 0.000031009 -0.000022577 -0.000043430 -0.000020223 -0.000031803 -0.000023286 -0.000031617 0.000002326 -0.000002539 -0.000012246 0.000023243 0.000020728 0.000031585 0.000013116 0.000044168 0.000018110 -0.000021759 0.000016755 -0.000028963 -0.000012102 0.000007623 -0.000053599 -0.000016729 0.000085453 -0.000012122 0.000005379 -0.000000572 0.000034953 132.0731 AuxInfo=1/0/N:5,6,8,9,4,7,10,1,2,3/E:(1,2)(3,4)/CRV:7.3,10.1/rA:22OOO1CCCCCCC3HHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s2s3s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000151138 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:5,6,8,9,4,7,10,1,2,3/E:(1,2)(3,4)/CRV:7.3,10.1/rA:22OOO1CCCCCCC3HHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s2s3s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21100.inp" -scrdir="/scratch/" chk=000151138-Freq.chk nprocshared=8 mem=21GB #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 000151138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000412 0.000095 0.007402 0.002747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.966052e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 568.5969980226 124 288 124 39 39 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 22 22 22 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 0 132.0731 AuxInfo=1/0/N:5,6,8,9,4,7,10,1,2,3/E:(1,2)(3,4)/CRV:7.3,10.1/rA:22OOO1CCCCCCC3HHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s2s3s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.665924 0.000000 5.039367 2.314961 0.000000 4.337011 2.423981 2.494002 0.000000 3.800342 2.889696 3.631349 1.559536 0.000000 3.865606 3.786750 2.885522 1.549562 2.566422 0.000000 1.475184 4.682798 4.199714 2.992635 2.538462 2.551504 0.000000 2.411013 3.665438 3.916632 2.573377 1.545603 2.988849 1.536048 0.000000 2.500852 4.407456 3.254131 2.568462 2.981984 1.548872 1.542232 2.540061 0.000000 4.839511 1.405885 1.251377 1.526619 2.559337 2.538289 3.786921 3.187911 3.178182 0.000000 5.362799 2.663406 3.101093 1.110003 2.169392 2.185653 3.956435 3.506193 3.517336 2.108499 0.000000 4.596402 2.492216 3.925667 2.194352 1.103284 3.518575 3.498410 2.190089 3.980661 2.739596 2.526301 0.000000 4.140569 3.832744 4.546436 2.170791 1.108418 2.841845 2.812444 2.182108 3.390866 3.483171 2.417938 1.781432 0.000000 4.216757 4.574202 3.949639 2.165167 2.851440 1.108531 2.839132 3.413952 2.187167 3.466824 2.429935 3.852132 2.678731 0.000000 4.671986 4.048858 2.669652 2.191085 3.523851 1.104530 3.504042 3.980860 2.183072 2.706593 2.568819 4.356473 3.854047 1.783436 0.000000 2.127071 5.349775 5.018360 3.367869 2.795032 2.809528 1.115785 2.172471 2.174204 4.481695 4.123336 3.805799 2.609600 2.641741 3.818852 0.000000 2.634374 4.425141 4.965720 3.532185 2.191282 3.992941 2.169849 1.105202 3.493929 4.178912 4.336865 2.540321 2.508687 4.242562 5.029659 2.491850 0.000000 2.606630 3.296147 3.451691 2.871737 2.197215 3.392694 2.157369 1.107717 2.800127 2.916093 3.886062 2.528717 3.106361 4.084946 4.200240 3.078858 1.778864 0.000000 2.703536 4.125927 2.650138 2.866211 3.395715 2.187134 2.170488 2.810922 1.105813 2.904441 3.893510 4.215901 4.072807 3.099609 2.495021 3.085479 3.809952 2.616510 0.000000 2.791954 5.457273 4.070636 3.520056 3.983614 2.182927 2.187128 3.501759 1.109331 4.164854 4.342080 5.026959 4.210446 2.492888 2.520791 2.497152 4.334155 3.809557 1.784225 0.000000 0.991325 6.376053 5.452779 4.868168 4.538851 4.094939 2.024781 3.280902 2.627851 5.403271 5.867070 5.426892 4.790407 4.367406 4.773188 2.440677 3.569690 3.494172 2.881098 2.504121 0.000000 6.211001 0.995715 2.377833 3.287804 3.819137 4.501653 5.374240 4.394320 5.001875 1.968329 3.548730 3.406296 4.803947 5.383428 4.608201 6.144804 5.147212 3.821877 4.525088 6.019405 6.900936 0.000000 C7H12O3 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 0 132.0731 AuxInfo=1/0/N:5,6,8,9,4,7,10,1,2,3/E:(1,2)(3,4)/CRV:7.3,10.1/rA:22OOO1CCCCCCC3HHHHHHHHHHHH/rB:;;;s4;s4;s1;s5s7;s6s7;s2s3s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1568025 0.8967411 0.8234104 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= 3570 NPrTT= 18012 LenC2= 3459 LenP2D= 12535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.96D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -498.733950563194 -498.823538466261 -0.089587903067 -498.892722270283 -0.069183804022 -498.240875022023 0.651847248261 -498.939369841922 -0.698494819899 -499.002593788562 -0.063223946640 -499.005796244916 -0.003202456355 -499.006190162411 -0.000393917494 -499.006219884406 -0.000029721995 -499.006220812671 -0.000000928265 -499.006589183139 -0.000368370468 -499.006590116482 -0.000000933343 -499.006589797780 0.000000318702 -499.006590182234 -0.000000384454 -499.006590188983 -0.000000006749 -499.006590190132 -0.000000001149 -499.006590190172 -0.000000000040 -499.006590190172 0.000000000000 -499.006590190 18 4.966240005637e+02 -2.304648628958e+03 7.404210401816e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31105971. IVT= 66666 IEndB= 66666 NGot= 2818572288 MDV= 2788470498 LenX= 2788470498 LenY= 2788454681 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31105500. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.80D-15 1.45D-09 XBig12= 9.11D+01 4.22D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.80D-15 1.45D-09 XBig12= 4.49D+01 1.77D+00. 66 vectors produced by pass 2 Test12= 4.80D-15 1.45D-09 XBig12= 1.01D-01 3.58D-02. 66 vectors produced by pass 3 Test12= 4.80D-15 1.45D-09 XBig12= 4.04D-05 6.70D-04. 33 vectors produced by pass 4 Test12= 4.80D-15 1.45D-09 XBig12= 2.90D-09 4.28D-06. 3 vectors produced by pass 5 Test12= 4.80D-15 1.45D-09 XBig12= 1.18D-13 3.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 300 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.696 4.626 81.484 -1.553 1.771 73.570 124.545 9.941 145.535 -2.997 12.219 127.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT473.300S Sat Sep 2 18:19:57 2017 -18.81237 -18.76973 -18.75168 -10.03853 -9.94521 -9.92790 -9.90390 -9.90334 -9.89249 -9.89065 -1.01859 -0.93774 -0.91875 -0.76457 -0.68663 -0.67707 -0.59822 -0.56074 -0.53529 -0.50217 -0.45344 -0.43988 -0.43563 -0.41701 -0.39834 -0.38343 -0.36614 -0.35734 -0.34756 -0.33932 -0.32808 -0.30708 -0.30042 -0.28923 -0.28387 -0.27654 -0.25837 -0.23333 -0.21204 -0.05599 0.03407 0.04653 0.08460 0.10132 0.11117 0.11501 0.12179 0.12648 0.14047 0.15408 0.16428 0.17327 0.17634 0.18178 0.18319 0.19959 0.20748 0.21608 0.22778 0.22923 0.24495 0.26667 0.29367 0.31157 0.31633 0.31792 0.33047 0.33875 0.37155 0.38077 0.40178 0.40746 0.43429 0.45305 0.45798 0.46505 0.46998 0.48512 0.49138 0.50284 0.54253 0.59680 0.63318 0.66285 0.67970 0.68885 0.72238 0.75895 0.80485 0.80744 0.84618 0.85287 0.87625 0.91004 0.91653 0.95288 0.96950 1.00067 1.01729 1.06452 1.07456 1.11869 1.12647 1.14629 1.16000 1.19481 1.21842 1.24623 1.31425 1.40139 1.43913 1.60632 1.70506 1.75680 22.38542 22.47200 22.59515 22.60501 22.65947 22.66131 22.67664 41.45894 41.53293 41.54373 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 O O O C C C C C C C H H H H H H H H H H H H -0.451007 -0.422557 -0.229035 -0.154812 -0.430392 -0.430402 -0.022797 -0.426842 -0.465937 0.141265 0.250824 0.242333 0.203703 0.203853 0.226749 0.173322 0.221720 0.222475 0.256699 0.184327 0.329597 0.376917 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.121410 -0.045640 -0.229035 0.096012 0.015644 0.000199 0.150525 0.017352 -0.024912 0.141265 0.00000 1.19374230e-01 -5.33920191e-03 8.56724979e-01 8.66960735e+01 4.62585067e+00 8.14836345e+01 -1.55346497e+00 1.77114215e+00 7.35704820e+01 0.0001 0.0006 0.0007 13.8944 20.2144 28.2350 45.9598 80.3297 159.4916 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 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