Gaussian 09 GINC-KIMIK2064 CBGUSER 000226484 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.1146999999999 0 1 AuxInfo=1/0/N:16,14,10,12,7,8,15,6,11,9,13,5,3,4,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:28OOOO1O1C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s2s9;s10s11;s3s4s8;s1;s2s5;s15;s7;s8;s8;s10;s12;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1939.inp" -scrdir="/scratch/" chk=000226484.chk nprocshared=4 mem=3800MB #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 000226484 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 16 16 16 16 16 12 12 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 10 10 11 12 14 14 14 15 16 16 16 9 14 11 15 13 28 13 15 7 8 10 9 17 13 18 19 11 12 20 12 21 22 23 24 16 25 26 27 1.3623 1.4262 1.3621 1.404 1.3592 0.9809 1.2233 1.2239 1.3948 1.4913 1.3949 1.3948 1.0875 1.5161 1.0967 1.0968 1.3949 1.3948 1.0868 1.395 1.0867 1.0947 1.0946 1.0933 1.5 1.0928 1.0936 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 11 13 7 7 8 6 6 9 6 6 6 13 13 18 1 1 7 6 6 12 2 2 9 10 10 11 3 3 4 1 1 1 22 22 23 2 2 5 15 15 15 25 25 26 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 15 28 8 10 10 9 17 17 13 18 19 18 19 19 7 11 11 12 20 20 9 12 12 11 21 21 4 8 8 22 23 24 23 24 24 5 16 16 25 26 27 26 27 27 117.0243 114.0785 111.8475 120.007 119.9986 119.9944 120.0033 120.3228 119.6739 113.4968 109.9174 109.7462 108.1204 108.1658 107.1811 119.459 120.5452 119.9958 120.0055 120.7169 119.2774 120.5526 119.444 120.0034 119.9934 119.6108 120.3957 122.9828 111.8739 125.1433 110.5044 110.6083 108.2566 110.1014 108.661 108.6454 125.8005 109.9955 124.2039 109.7304 109.3855 109.7084 108.6532 110.6616 108.6728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 15 15 11 11 28 28 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 17 17 6 6 18 18 19 19 1 1 7 7 6 6 20 20 2 2 9 9 2 2 2 5 5 5 1 1 1 1 1 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 9 9 14 14 14 11 11 15 15 13 13 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16 7 11 22 23 24 9 12 5 16 4 8 9 17 9 17 13 18 19 13 18 19 12 20 12 20 1 11 1 11 3 4 3 4 3 4 2 12 2 12 11 21 11 21 10 21 10 21 25 26 27 25 26 27 -90.0647 89.9983 61.3506 -60.8337 -179.7623 89.9879 -90.0053 -0.1119 179.9967 0.0247 179.9614 -179.9576 -0.0246 -0.0081 179.9248 89.9997 -31.2143 -148.8522 -89.9497 148.8362 31.1984 0.0005 -179.8518 179.95 0.0976 -179.9352 0.0021 0.1314 -179.9313 177.702 -2.3629 -60.0815 119.8535 55.6712 -124.3938 -0.0449 179.9482 -179.9815 0.0115 0.0131 -179.9285 179.8676 -0.074 179.974 -0.0849 -0.0191 179.922 -60.7436 -179.8483 61.0361 119.3629 0.2581 -118.8574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6500 LenP2D= 21597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.60D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00111 0.00162 0.00380 0.00629 0.00889 0.01662 0.01799 0.02062 0.02157 0.02161 0.02167 0.02181 0.02229 0.02245 0.02333 0.02460 0.03869 0.04313 0.05015 0.06494 0.07266 0.07413 0.10111 0.10297 0.10781 0.13855 0.14006 0.15556 0.15864 0.15963 0.16003 0.16007 0.16041 0.16114 0.16331 0.16567 0.20039 0.22348 0.23240 0.23314 0.24032 0.24781 0.24974 0.25115 0.25377 0.25731 0.26505 0.27402 0.31100 0.32679 0.33530 0.34069 0.34120 0.34275 0.34409 0.34461 0.34462 0.34482 0.34836 0.35182 0.35303 0.35458 0.37364 0.40488 0.42131 0.43330 0.45345 0.46444 0.46761 0.47539 0.50198 0.51231 0.52356 0.53489 0.70155 0.93324 0.93790 RFO step: Lambda=-1.23306802D-08. 1 2 0.00076456 0.00000063 0.00000060 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.65836 2.79500 2.70282 2.69421 2.65441 1.88248 2.35843 2.34836 2.67361 2.87345 2.67611 2.66668 2.06685 2.88190 2.09715 2.08298 2.68708 2.66704 2.07035 2.66016 2.06498 2.09165 2.08510 2.07968 2.85621 2.08448 2.07734 2.08704 2.03426 2.10699 1.90511 2.11132 2.07636 2.09548 2.11265 2.11564 2.05481 1.99869 1.92476 1.94402 1.84857 1.88639 1.85348 2.05260 2.15055 2.07779 2.10720 2.09419 2.08178 2.04716 2.13145 2.10394 2.08824 2.10382 2.09090 2.12806 1.92199 2.23271 1.92268 1.94062 1.83299 1.92116 1.91714 1.92759 2.16263 1.89811 2.22242 1.92661 1.91473 1.91489 1.92189 1.87496 1.91034 -2.11331 1.10101 1.05782 -1.07688 3.12125 2.27649 -0.90339 0.03671 -3.09841 -0.01732 3.09544 3.12269 -0.03314 -0.01184 3.11552 1.07620 -1.00651 -3.05987 -2.07254 2.12794 0.07458 0.01174 -3.13538 -3.12286 0.01321 -3.07425 -0.00225 0.08109 -3.13009 2.65329 -0.51933 -1.50497 1.60559 0.47540 -2.69722 -0.09455 3.08469 3.12076 0.01681 0.00253 3.12125 -3.13357 -0.01485 -3.11906 0.04523 -0.01697 -3.13586 -0.91763 -3.03861 1.14537 2.23071 0.10974 -1.98946 -0.00002 -0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00015 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00004 0.00001 -0.00006 0.00000 -0.00001 0.00004 -0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00021 -0.00004 -0.00014 0.00003 0.00011 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00004 -0.00006 0.00001 -0.00003 0.00008 -0.00005 -0.00003 0.00000 0.00003 0.00007 -0.00013 0.00006 0.00000 -0.00001 0.00002 0.00000 -0.00005 0.00005 0.00006 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00003 0.00000 -0.00002 0.00005 -0.00001 -0.00005 0.00005 -0.00001 -0.00003 -0.00035 -0.00040 -0.00147 -0.00145 -0.00147 -0.00029 -0.00034 -0.00011 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00027 -0.00032 -0.00035 -0.00027 -0.00031 -0.00035 -0.00003 -0.00005 -0.00003 -0.00005 -0.00005 0.00001 -0.00004 0.00001 0.00035 0.00035 0.00039 0.00039 0.00039 0.00039 -0.00001 0.00003 -0.00007 -0.00002 0.00002 0.00003 0.00004 0.00006 0.00005 0.00003 0.00001 -0.00001 0.00066 0.00058 0.00065 0.00074 0.00066 0.00073 -0.00004 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00006 0.00005 -0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00008 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00026 -0.00025 -0.00025 0.00006 0.00010 0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00020 -0.00022 -0.00018 -0.00020 -0.00022 -0.00018 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00003 -0.00002 -0.00004 0.00030 0.00031 0.00031 0.00032 0.00028 0.00029 0.00005 0.00001 0.00008 0.00004 0.00000 -0.00002 -0.00002 -0.00004 -0.00007 -0.00005 -0.00003 -0.00001 0.00019 0.00017 0.00017 0.00012 0.00010 0.00011 -0.00006 -0.00003 0.00018 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00003 0.00000 -0.00005 -0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00019 0.00002 -0.00008 0.00002 0.00006 0.00000 -0.00001 0.00001 0.00005 0.00000 0.00001 0.00003 -0.00008 -0.00001 0.00000 0.00006 -0.00006 -0.00002 0.00003 0.00000 0.00004 -0.00011 0.00007 -0.00002 -0.00002 0.00004 0.00000 -0.00007 0.00007 0.00007 -0.00002 -0.00003 -0.00004 -0.00001 0.00004 0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00004 0.00006 -0.00002 -0.00005 -0.00034 -0.00036 -0.00173 -0.00171 -0.00173 -0.00023 -0.00024 -0.00005 -0.00003 -0.00003 -0.00002 0.00002 0.00003 0.00001 0.00002 -0.00047 -0.00054 -0.00053 -0.00047 -0.00053 -0.00053 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 -0.00002 -0.00005 -0.00003 0.00066 0.00066 0.00070 0.00071 0.00067 0.00067 0.00004 0.00005 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00085 0.00074 0.00083 0.00087 0.00076 0.00084 2.65830 2.79498 2.70301 2.69422 2.65441 1.88247 2.35840 2.34835 2.67364 2.87345 2.67606 2.66667 2.06685 2.88193 2.09714 2.08299 2.68706 2.66707 2.07034 2.66010 2.06498 2.09164 2.08509 2.07968 2.85623 2.08447 2.07734 2.08705 2.03429 2.10681 1.90513 2.11124 2.07638 2.09555 2.11266 2.11563 2.05482 1.99873 1.92476 1.94404 1.84860 1.88631 1.85347 2.05260 2.15062 2.07773 2.10718 2.09422 2.08178 2.04719 2.13134 2.10401 2.08823 2.10380 2.09094 2.12806 1.92192 2.23279 1.92274 1.94059 1.83296 1.92113 1.91713 1.92763 2.16265 1.89811 2.22240 1.92664 1.91474 1.91485 1.92195 1.87494 1.91030 -2.11365 1.10065 1.05609 -1.07859 3.11952 2.27625 -0.90363 0.03666 -3.09844 -0.01734 3.09542 3.12271 -0.03311 -0.01182 3.11554 1.07572 -1.00704 -3.06041 -2.07301 2.12741 0.07405 0.01173 -3.13540 -3.12287 0.01319 -3.07430 -0.00227 0.08104 -3.13012 2.65394 -0.51867 -1.50427 1.60630 0.47607 -2.69655 -0.09451 3.08473 3.12077 0.01684 0.00255 3.12126 -3.13355 -0.01483 -3.11908 0.04522 -0.01699 -3.13588 -0.91678 -3.03786 1.14620 2.23158 0.11050 -1.98862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.003387 0.000765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.649273e-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 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 10 10 11 12 14 14 14 15 16 16 16 9 14 11 15 13 28 13 15 7 8 10 9 17 13 18 19 11 12 20 12 21 22 23 24 16 25 26 27 1.4067 1.4791 1.4303 1.4257 1.4047 0.9962 1.248 1.2427 1.4148 1.5206 1.4161 1.4111 1.0937 1.525 1.1098 1.1023 1.4219 1.4113 1.0956 1.4077 1.0927 1.1069 1.1034 1.1005 1.5114 1.1031 1.0993 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 11 13 7 7 8 6 6 9 6 6 6 13 13 18 1 1 7 6 6 12 2 2 9 10 10 11 3 3 4 1 1 1 22 22 23 2 2 5 15 15 15 25 25 26 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 15 28 8 10 10 9 17 17 13 18 19 18 19 19 7 11 11 12 20 20 9 12 12 11 21 21 4 8 8 22 23 24 23 24 24 5 16 16 25 26 27 26 27 27 116.5543 120.7218 109.1546 120.9698 118.9666 120.0624 121.0461 121.2174 117.7317 114.5163 110.2809 111.3844 105.9154 108.0819 106.1964 117.6054 123.2176 119.0485 120.7337 119.9885 119.2771 117.2934 122.1228 120.5471 119.6476 120.5398 119.7997 121.9287 110.1221 127.9251 110.1613 111.1892 105.0225 110.0746 109.844 110.4426 123.9098 108.7534 127.3355 110.3864 109.7059 109.7153 110.1164 107.4272 109.4547 -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|-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 14 14 9 9 9 15 15 11 11 28 28 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 17 17 6 6 18 18 19 19 1 1 7 7 6 6 20 20 2 2 9 9 2 2 2 5 5 1 1 1 1 1 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 9 9 14 14 14 11 11 15 15 13 13 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 7 11 22 23 24 9 12 5 16 4 8 9 17 9 17 13 18 19 13 18 19 12 20 12 20 1 11 1 11 3 4 3 4 3 4 2 12 2 12 11 21 11 21 10 21 10 21 25 26 27 25 26 -121.0837 63.083 60.6086 -61.7009 178.8345 130.433 -51.7604 2.1034 -177.5257 -0.9921 177.3557 178.9169 -1.8987 -0.6782 178.5062 61.6615 -57.6687 -175.3178 -118.7478 121.922 4.273 0.6725 -179.6441 -178.9264 0.757 -176.1417 -0.1289 4.6463 -179.3409 152.022 -29.7557 -86.2287 91.9936 27.2382 -154.5395 -5.4176 176.7395 178.8063 0.9633 0.1451 178.8345 -179.5405 -0.8511 -178.7091 2.5917 -0.9725 -179.6717 -52.5765 -174.0994 65.625 127.8105 6.2877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1146999999999 AuxInfo=1/0/N:16,14,10,12,7,8,15,6,11,9,13,5,3,4,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:28OOOO1O1C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s2s9;s10s11;s3s4s8;s1;s2s5;s15;s7;s8;s8;s10;s12;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779647 0.000000 6.814949 7.724203 0.000000 5.412289 6.116320 2.270349 0.000000 3.615668 2.340819 8.417011 7.336197 0.000000 3.655401 4.151747 3.709171 2.839100 4.729621 0.000000 2.381267 3.663786 4.543541 3.455882 4.313753 1.394834 0.000000 4.881093 5.643026 2.383598 2.435199 6.070857 1.491285 2.500005 0.000000 1.362315 2.394322 5.845220 4.461229 3.321904 2.415948 1.394816 3.781720 0.000000 4.151984 3.655078 4.516066 3.483762 4.307784 1.394858 2.415927 2.499868 2.789711 0.000000 2.394388 1.362136 6.387748 4.896828 2.687411 2.789654 2.415898 4.280939 1.394881 2.415891 0.000000 3.664086 2.381048 5.823824 4.482760 3.314312 2.415958 2.789748 3.781609 2.416107 1.394773 1.394951 0.000000 5.591708 6.399818 1.359244 1.223327 7.240754 2.515007 3.345839 1.516079 4.574903 3.345252 5.078890 4.574404 0.000000 1.426249 3.404308 7.195452 5.522537 4.785843 4.457088 3.219140 5.592918 2.378185 4.965980 3.232904 4.467076 5.964689 0.000000 3.363409 1.404005 8.591498 7.214547 1.223878 4.895142 4.400410 6.346569 3.174301 4.390174 2.321024 3.160221 7.324599 4.251039 0.000000 4.385325 2.379398 9.998470 8.485888 2.410782 6.330585 5.781499 7.800962 4.468174 5.767611 3.626776 4.450289 8.702640 4.977831 1.500005 0.000000 2.614336 4.542375 4.442338 3.606340 5.076786 2.158659 1.087480 2.712697 2.151739 3.403624 3.399234 3.877215 3.413419 3.286523 5.215661 6.550085 0.000000 4.897312 6.106501 2.636738 3.112140 6.306092 2.130932 2.637795 1.096661 4.006575 3.349472 4.767629 4.507100 2.129639 5.660186 6.692825 8.162625 2.449172 0.000000 5.692947 6.099751 2.604792 3.135143 6.300148 2.128843 3.348017 1.096755 4.505005 2.634537 4.764794 4.003288 2.130296 6.515902 6.684883 8.152371 3.686319 1.765253 0.000000 5.238747 4.525292 4.398857 3.657926 5.064272 2.162276 3.405596 2.719079 3.876450 1.086803 3.395896 2.146891 3.418374 6.022592 5.195826 6.523099 4.308701 3.693239 2.453289 0.000000 4.549084 2.626194 6.575225 5.238396 3.502553 3.398102 3.876427 4.648843 3.403532 2.150380 2.158886 1.086698 5.373981 5.286228 3.254657 4.333199 4.963900 5.449286 4.697649 2.463208 0.000000 2.079960 4.176472 6.498643 4.830518 5.597166 4.258597 3.064428 5.179564 2.688748 4.971802 3.716613 4.749547 5.333833 1.094665 5.140287 5.978846 2.905558 5.208649 6.189365 5.980028 5.650565 0.000000 2.081186 2.973199 7.567575 5.683599 4.783276 4.743969 3.705352 5.987361 2.686629 4.976791 3.079267 4.272860 6.272193 1.094602 4.004360 4.545956 4.017207 6.235982 6.849929 5.982086 4.927078 1.794453 0.000000 2.051005 4.098153 8.102007 6.513313 5.231178 5.430342 4.119697 6.519195 3.282123 5.983772 4.133996 5.441259 6.921709 1.093347 4.716433 5.235880 4.026529 6.467016 7.453319 7.054453 6.228684 1.777528 1.777302 0.000000 5.078995 2.643880 10.233318 8.631072 3.105050 6.641920 6.260107 8.115269 4.982492 5.888700 3.922613 4.507050 8.925283 5.551095 2.133271 1.092752 7.121513 8.603772 8.406913 6.526586 4.151435 6.493087 4.946390 5.913694 0.000000 5.082093 3.319233 10.708039 9.334760 2.551074 7.003331 6.465737 8.433582 5.208698 6.450753 4.437993 5.190207 9.451043 5.801107 2.129565 1.093630 7.194969 8.727284 8.716100 7.166038 5.043018 6.822980 5.487326 5.958130 1.776117 0.000000 4.147401 2.645818 10.254040 8.633126 3.102171 6.649992 5.910142 8.125107 4.529605 6.253166 3.923922 4.968974 8.936220 4.493184 2.132955 1.092701 6.563470 8.427486 8.603441 7.102650 4.998927 5.550194 4.030885 4.577282 1.797426 1.776294 0.000000 7.395539 8.306467 0.980917 2.393042 9.184781 4.455567 5.223163 3.257358 6.472446 5.199373 7.005282 6.453179 1.949894 7.615020 9.268342 10.631727 5.094062 3.542559 3.519401 5.056674 7.167789 6.834906 7.934834 8.519116 10.820736 11.396130 10.841291 0.000000 1.1776475 0.2590349 0.2336100 -10.04208 -10.03424 -9.96186 -9.96142 -9.94100 -9.92126 -9.91865 -9.90987 -9.90624 -9.90551 -9.90386 -1.04202 -1.04081 -0.98251 -0.96071 -0.95480 -0.79701 -0.73685 -0.70108 -0.69554 -0.66131 -0.63418 -0.59856 -0.56591 -0.55787 -0.51889 -0.46884 -0.46598 -0.45443 -0.44414 -0.43535 -0.42735 -0.42036 -0.41657 -0.41091 -0.40478 -0.39609 -0.39321 -0.36281 -0.35958 -0.35720 -0.34299 -0.34141 -0.33361 -0.32779 -0.31809 -0.29086 -0.28633 -0.27157 -0.23793 -0.23564 -0.22800 -0.22243 -0.21392 -0.04984 -0.04455 -0.03996 -0.03479 0.03489 0.05108 0.08059 0.09133 0.09730 0.10685 0.11338 0.13598 0.13835 0.14264 0.14811 0.15454 0.15965 0.16476 0.16863 0.17198 0.18173 0.18278 0.18616 0.19691 0.21263 0.21836 0.22576 0.23245 0.24121 0.24604 0.25350 0.26636 0.27015 0.27714 0.29793 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0.08910 0.10350 -0.40263 0.03211 -0.08210 -0.22290 0.09861 0.07898 0.15830 0.20641 0.04707 -0.33010 -0.08585 -0.39281 -0.00483 -0.11850 -0.08175 0.21714 -0.29974 -0.05244 -0.13833 0.00654 -0.03658 -0.14365 -0.02415 -0.03744 0.02434 0.04174 0.07695 0.07474 -0.02115 -0.03373 -0.32469 0.09706 0.14243 0.72407 0.01288 -0.11597 -0.86468 -1.62379 0.19958 -0.67661 -0.79163 -0.08171 0.38586 -0.20466 -0.29513 0.12566 -0.08343 0.16092 0.03648 0.01909 -0.26405 -0.05565 -0.10030 -0.02578 -0.03004 -0.03080 0.02068 0.00498 0.11583 0.05636 -0.06463 0.16178 -0.43743 -0.14650 0.21450 0.06583 -0.30897 -0.04134 0.03627 -0.03051 0.00257 0.03194 0.01424 -0.02810 0.01759 -0.01352 -0.04643 -0.03309 0.00109 -0.00958 -0.00545 -0.00016 0.00281 0.00363 -0.00067 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13214 0.85961 0.92931 0.88946 1.29067 1.01627 1.18517 0.42730 0.16567 0.37904 1.13227 0.85935 0.94431 0.89465 1.01297 1.26499 1.19222 0.14497 0.44185 0.37213 1.13229 0.85945 0.95136 0.86726 1.01115 1.25339 1.21391 0.19962 0.48502 0.42005 1.13249 0.85919 0.97592 0.83842 1.30106 1.02631 1.06885 0.44136 0.33090 0.23412 1.13252 0.85914 0.97913 0.84461 1.31274 1.01724 1.05737 0.40993 0.34217 0.23535 1.17433 0.81398 0.75727 0.34764 0.89108 0.90482 0.81788 -0.13395 -0.21985 0.05765 1.17431 0.81394 0.75001 0.55349 0.90743 0.91221 0.82956 0.15926 0.18756 0.24915 1.17415 0.81411 0.72444 0.71278 0.88106 0.94427 0.90827 0.09260 0.25001 0.18154 1.17433 0.81385 0.77073 0.28077 0.90592 0.82452 0.84963 -0.02123 0.00610 0.13122 1.17434 0.81403 0.75134 0.54401 0.91326 0.91246 0.81320 0.12407 0.16824 0.19077 1.17427 0.81389 0.76786 0.30624 0.78053 0.95127 0.86746 -0.03018 0.01016 0.14530 1.17434 0.81400 0.75366 0.52418 0.92018 0.89937 0.81901 0.05843 0.13046 0.22513 1.17461 0.81401 0.81082 0.20059 0.82969 0.75851 0.86782 0.07769 0.16975 0.11970 1.17431 0.81432 0.74869 0.67165 0.97905 0.82144 0.85958 0.19964 0.11873 0.14412 1.17465 0.81402 0.81289 0.21844 0.88416 0.73732 0.82162 0.07807 0.13365 0.08424 1.17413 0.81430 0.72885 0.70564 0.87090 0.94644 0.94683 0.14689 0.21482 0.21030 0.51599 0.22703 0.50974 0.22623 0.50965 0.22831 0.51992 0.24092 0.51616 0.23877 0.51862 0.26052 0.51793 0.25330 0.51716 0.24896 0.50765 0.24666 0.50793 0.24262 0.50708 0.24198 0.47746 0.14170 1.0971 0.6085 1.5454 1.9905 -72.2172 -83.5194 -100.3247 -2.8020 -9.8852 -3.9682 13.1366 1.8344 -14.9709 -2.8020 -9.8852 -3.9682 39.4286 9.6686 -5.2960 0.7150 6.4627 35.0998 5.9806 -3.1418 12.9485 -0.6868 -3498.0599 -826.0518 -367.2393 105.1540 133.7221 -33.9227 -6.3329 -4.6247 -9.0805 -887.7384 -883.0020 -218.9006 -51.3877 -20.1987 -3.2153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1146999999999 AuxInfo=1/0/N:16,14,10,12,7,8,15,6,11,9,13,5,3,4,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:28OOOO1O1C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s2s9;s10s11;s3s4s8;s1;s2s5;s15;s7;s8;s8;s10;s12;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.852330 0.000000 6.823801 7.823809 0.000000 4.993249 6.462584 2.320532 0.000000 4.643311 2.356657 8.733979 7.877615 0.000000 3.719881 4.260671 3.720472 3.010434 5.092871 0.000000 2.410391 3.729171 4.537374 3.110872 4.998012 1.414812 0.000000 4.962645 5.781161 2.402637 2.494582 6.477950 1.520563 2.554971 0.000000 1.406743 2.435722 5.859913 4.311604 4.028237 2.460149 1.411146 3.856089 0.000000 4.232852 3.762785 4.576600 4.171155 4.227005 1.416136 2.438808 2.544590 2.828609 0.000000 2.488465 1.430272 6.429257 5.190745 2.856871 2.831397 2.441684 4.351767 1.421941 2.437011 0.000000 3.763026 2.483641 5.889331 5.133611 3.007061 2.457667 2.822735 3.847184 2.457276 1.411338 1.407698 0.000000 5.424210 6.568862 1.404652 1.248029 7.640493 2.561701 3.178287 1.525034 4.503555 3.641267 5.189016 4.842324 0.000000 1.479053 3.015513 7.640854 5.620078 5.197953 4.756618 3.525754 6.020089 2.454957 5.121354 3.137753 4.462143 6.251488 0.000000 3.993029 1.425717 8.822250 7.672373 1.242700 5.165059 4.811735 6.651518 3.606609 4.444698 2.482306 3.092930 7.630941 4.253206 0.000000 4.747280 2.388032 10.166791 8.848229 2.471239 6.546106 6.039830 8.054925 4.711594 5.879241 3.749419 4.500176 8.935172 4.615275 1.511441 0.000000 2.588517 4.584607 4.431130 2.749429 5.947200 2.191336 1.093730 2.788824 2.150344 3.441310 3.421100 3.915977 3.058790 3.681270 5.704844 6.840424 0.000000 5.123416 6.245081 2.835733 2.987085 6.800841 2.171065 2.852835 1.109766 4.186084 3.281976 4.843658 4.490099 2.117899 6.335672 7.040628 8.448598 2.823782 0.000000 5.858540 6.270079 2.429873 3.296818 6.683974 2.179304 3.468756 1.102265 4.637696 2.640734 4.856684 4.049205 2.141074 6.895930 7.003374 8.455718 3.854335 1.768892 0.000000 5.328262 4.648138 4.485867 4.614155 4.769635 2.180984 3.434906 2.750103 3.924169 1.095581 3.425784 2.168985 3.858919 6.192108 5.158851 6.601683 4.355635 3.536368 2.383438 0.000000 4.651939 2.724446 6.671318 6.095994 2.660871 3.449052 3.915400 4.723419 3.445071 2.180199 2.169012 1.092738 5.740858 5.203149 2.920236 4.263827 5.008608 5.394324 4.732913 2.502456 0.000000 2.131013 3.612494 7.145715 5.021318 5.897621 4.676054 3.521860 5.816255 2.752621 5.129883 3.501159 4.645074 5.796053 1.106853 4.973105 5.396731 3.586567 6.243295 6.701902 6.153875 5.424542 0.000000 2.141215 2.346462 8.217383 6.322612 4.586148 5.109133 4.055528 6.500165 2.774560 5.172623 2.928176 4.250491 6.853294 1.103386 3.501602 3.664176 4.450876 6.905708 7.264028 6.197570 4.791426 1.811348 0.000000 2.059746 3.869866 8.404774 6.304916 5.905245 5.637511 4.312635 6.822384 3.333919 6.108099 4.110479 5.472542 7.009128 1.100522 4.945039 5.105810 4.263215 7.013576 7.757362 7.193522 6.212294 1.806454 1.810206 0.000000 5.028928 2.595510 10.270086 8.887794 3.212031 6.793579 6.305600 8.308326 4.974405 6.091167 3.985040 4.695429 9.053504 4.617361 2.159339 1.103062 7.113157 8.818879 8.701821 6.790434 4.407674 5.236278 3.555575 5.167927 0.000000 5.731610 3.339297 10.960858 9.772808 2.638533 7.312293 6.913375 8.793902 5.637950 6.536537 4.600600 5.163381 9.772224 5.688985 2.147875 1.099283 7.747053 9.158080 9.110302 7.153847 4.761323 6.490794 4.755840 6.137469 1.805338 0.000000 4.413748 2.689175 10.423453 8.939420 3.138444 6.797534 6.080037 8.298601 4.699637 6.341508 4.034044 5.033889 9.125835 4.205002 2.151839 1.104412 6.742348 8.597728 8.818957 7.174179 5.003484 5.113239 3.318836 4.477877 1.779376 1.799129 0.000000 7.277860 8.428835 0.996165 2.394530 9.513823 4.478770 5.126000 3.273885 6.421860 5.377698 7.072585 6.624922 1.970695 7.971605 9.511411 10.799623 4.892973 3.674579 3.406341 5.340584 7.422647 7.365986 8.601248 8.691937 10.839388 11.641660 11.021370 0.000000 1.1124746 0.2494237 0.2129199 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6425 LenP2D= 21273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.14D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -801.114519311801 -800.994611518568 0.119907793233 -801.341041695031 -0.346430176463 -801.327555338357 0.013486356674 -801.433051210493 -0.105495872136 -801.484280006119 -0.051228795626 -801.484950350385 -0.000670344266 -801.485345075605 -0.000394725220 -801.485365587819 -0.000020512215 -801.485426796121 -0.000061208302 -801.485425655153 0.000001140969 -801.485427200589 -0.000001545437 -801.485427202892 -0.000000002303 -801.485427233246 -0.000000030353 -801.485427237147 -0.000000003901 -801.485427237276 -0.000000000129 -801.485427237322 -0.000000000046 -801.485427237320 0.000000000002 -801.485427237 18 7.989424008502e+02 -4.042870558028e+03 1.359353718299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 498073600 MDV= 353102509 LenX= 353102509 LenY= 353068212 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.31614006e-01 2.39411463e-01 6.08007063e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.024631335 0.010260474 -0.029027662 -0.032833218 0.004466024 0.011994130 0.020653530 -0.009892910 -0.021105667 -0.006589427 0.018634021 0.037418382 0.016913848 -0.010486518 -0.023513666 0.007241621 0.000846312 -0.003445346 0.003796199 0.000925396 -0.000887962 0.006508560 -0.003117980 -0.006056027 0.013724975 -0.002607537 0.002619397 -0.001870306 -0.007121621 0.005050862 0.036979868 -0.010658416 -0.000301765 0.000343902 -0.007311333 0.003581179 -0.017567336 -0.009032528 -0.017086845 -0.001136364 0.012468520 0.010705182 -0.031802144 0.006129383 0.012269731 -0.002562833 -0.001704351 -0.002487398 0.000298262 0.004996781 -0.002850921 0.004574079 0.001180815 -0.005574960 0.004882886 -0.004308054 -0.003022315 0.004095344 -0.004528054 0.000805766 -0.005230792 -0.002923667 0.002643240 0.008402622 0.003406168 0.003773706 -0.001617694 -0.001213318 0.009257304 -0.003386454 0.002359188 -0.004178805 -0.001716242 0.000596224 0.008341973 -0.002002795 -0.001605324 -0.003322801 -0.001844539 0.005679197 0.005689304 0.006375786 0.004563107 0.008711983 0.037418382 0.011654486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.503411692739 -801.503426425654 -0.000014732915 -801.503426384705 0.000000040949 -801.503426479335 -0.000000094630 -801.503426493439 -0.000000014104 -801.503426495018 -0.000000001579 -801.503426495297 -0.000000000279 -801.503426495303 -0.000000000006 -801.503426495 8 7.978434310037e+02 -3.991602463413e+03 1.334438726918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 498073600 MDV= 353102509 LenX= 353102509 LenY= 353068212 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820311 -18.817898 -18.780563 -18.774988 -18.774552 -10.047306 -10.045123 -9.972371 -9.967676 -9.939528 -9.929956 -9.927373 -9.917793 -9.916093 -9.912692 -9.907688 -1.024049 -1.020295 -0.959562 -0.946274 -0.944359 -0.789607 -0.732592 -0.701910 -0.688681 -0.659296 -0.627151 -0.591326 -0.560931 -0.544544 -0.514693 -0.463691 -0.454964 -0.448024 -0.442171 -0.430323 -0.426111 -0.420741 -0.413784 -0.401460 -0.398270 -0.389143 -0.384132 -0.371225 -0.361293 -0.355050 -0.347436 -0.345000 -0.330283 -0.326757 -0.318016 -0.288768 -0.283672 -0.281663 -0.247973 -0.241941 -0.232843 -0.222894 -0.203390 -0.063967 -0.058202 -0.039740 -0.036197 0.031626 0.034658 0.064373 0.082546 0.093134 0.101664 0.110173 0.118578 0.127161 0.135481 0.141020 0.147043 0.151308 0.160393 0.162774 0.169749 0.175443 0.176901 0.180927 0.183299 0.196934 0.216938 0.222005 0.228522 0.233758 0.240887 0.248457 0.257421 0.264145 0.277271 0.299066 0.301942 0.309637 0.317019 0.319318 0.331711 0.340994 0.354499 0.361843 0.367700 0.371225 0.377823 0.395266 0.397894 0.410673 0.423041 0.432288 0.440562 0.443612 0.451975 0.470550 0.479700 0.489762 0.501617 0.532485 0.545952 0.568176 0.598370 0.602035 0.617104 0.633441 0.637072 0.641342 0.650175 0.673930 0.695369 0.714174 0.737216 0.766358 0.774070 0.789442 0.810268 0.816396 0.844393 0.862211 0.876236 0.887853 0.900036 0.914222 0.926469 0.932593 0.950187 0.964132 0.987345 1.000875 1.024076 1.032304 1.035865 1.059703 1.084080 1.111317 1.118193 1.136033 1.154743 1.184984 1.196493 1.276461 1.316135 1.333285 1.440844 1.567332 1.630479 1.662289 1.716970 1.744755 22.270684 22.356221 22.403663 22.521839 22.527807 22.582574 22.598614 22.624234 22.650348 22.698232 22.778207 41.442204 41.508318 41.515037 41.524514 41.557298 29.115270 29.116250 29.117365 29.117059 29.116760 15.958184 15.958658 15.956033 15.955788 15.958577 15.954894 15.955999 15.954823 15.954237 15.954862 15.953329 2.512943 2.501967 2.579811 2.773286 2.859174 1.560121 1.607942 1.552305 1.678385 1.716952 1.648308 1.757846 1.675479 1.802576 1.588360 1.483513 1.611051 1.681008 1.502321 1.397354 1.676962 1.758725 1.828234 1.274929 1.585462 1.333377 1.291138 1.327417 1.566392 1.551663 1.815128 1.934130 1.582402 1.460367 1.884651 1.730109 2.360983 2.236880 2.146768 2.429230 2.237128 1.466035 1.854814 2.038557 2.266043 1.593796 1.824873 1.817017 1.907770 1.906123 1.778987 1.311877 1.671684 1.372808 1.653092 1.768001 1.173624 1.438894 1.356289 1.298396 1.181367 1.413651 1.808300 1.340473 1.682886 1.234197 2.077417 1.727814 1.262256 1.686231 1.453686 1.290735 1.244673 1.285003 1.313501 1.367237 1.507641 1.604865 1.920009 1.487380 1.736519 1.592621 2.103358 1.974503 1.997863 2.254590 1.771242 2.255232 1.495747 1.793435 1.830971 1.975815 2.325647 1.748434 2.122692 1.963301 1.798559 1.997541 3.250705 2.930704 1.764973 2.063786 2.270194 2.377053 2.401797 2.980243 2.933781 2.390114 2.371402 2.343220 2.539784 2.228530 2.370803 2.512783 2.500472 2.690488 2.456303 2.563341 2.633927 2.761302 2.835918 2.913333 2.904496 2.888914 2.954274 2.811923 2.664318 2.710063 2.811789 2.821919 3.038744 2.780734 2.880862 2.786102 2.704163 2.718678 2.747489 2.791700 2.713514 2.782446 2.704780 2.776203 2.628783 2.835589 2.805147 2.762753 2.919004 4.845143 5.081768 5.185288 5.401441 5.388745 57.408322 57.405875 57.399723 57.396321 57.405631 57.408169 57.388048 57.400766 57.384111 57.397991 57.384153 105.854468 105.847029 105.843761 105.842999 105.841796 7.978434310037D+02 PT5346.400S Tue Jan 9 03:52:11 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.274623 -0.259721 -0.393496 -0.208615 -0.190208 0.589144 -0.536924 -0.683232 0.264159 -0.405724 0.213186 -0.318767 0.176800 -0.531523 0.240938 -0.759108 0.256978 0.264029 0.262046 0.239163 0.245072 0.220860 0.228769 0.233880 0.245685 0.249454 0.250934 0.380843 0.00000 -10.04731 -10.04512 -9.97237 -9.96768 -9.93953 -9.92996 -9.92737 -9.91779 -9.91609 -9.91269 -9.90769 -1.02405 -1.02030 -0.95956 -0.94627 -0.94436 -0.78961 -0.73259 -0.70191 -0.68868 -0.65930 -0.62715 -0.59133 -0.56093 -0.54454 -0.51469 -0.46369 -0.45496 -0.44802 -0.44217 -0.43032 -0.42611 -0.42074 -0.41378 -0.40146 -0.39827 -0.38914 -0.38413 -0.37123 -0.36129 -0.35505 -0.34744 -0.34500 -0.33028 -0.32676 -0.31802 -0.28877 -0.28367 -0.28166 -0.24797 -0.24194 -0.23284 -0.22289 -0.20339 -0.06397 -0.05820 -0.03974 -0.03620 0.03163 0.03466 0.06437 0.08255 0.09313 0.10166 0.11017 0.11858 0.12716 0.13548 0.14102 0.14704 0.15131 0.16039 0.16277 0.16975 0.17544 0.17690 0.18093 0.18330 0.19693 0.21694 0.22201 0.22852 0.23376 0.24089 0.24846 0.25742 0.26414 0.27727 0.29907 0.30194 0.30964 0.31702 0.31932 0.33171 0.34099 0.35450 0.36184 0.36770 0.37123 0.37782 0.39527 0.39789 0.41067 0.42304 0.43229 0.44056 0.44361 0.45198 0.47055 0.47970 0.48976 0.50162 0.53248 0.54595 0.56818 0.59837 0.60203 0.61710 0.63344 0.63707 0.64134 0.65017 0.67393 0.69537 0.71417 0.73722 0.76636 0.77407 0.78944 0.81027 0.81640 0.84439 0.86221 0.87624 0.88785 0.90004 0.91422 0.92647 0.93259 0.95019 0.96413 0.98735 1.00088 1.02408 1.03230 1.03586 1.05970 1.08408 1.11132 1.11819 1.13603 1.15474 1.18498 1.19649 1.27646 1.31613 1.33329 1.44084 1.56733 1.63048 1.66229 1.71697 1.74475 22.27068 22.35622 22.40366 22.52184 22.52781 22.58257 22.59861 22.62423 22.65035 22.69823 22.77821 41.44220 41.50832 41.51504 41.52451 41.55730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13232 0.85942 0.94205 0.90787 1.27382 1.04693 1.10791 0.40420 0.25433 0.35898 1.13235 0.85933 0.94509 0.90434 0.98730 1.21860 1.22708 0.18154 0.40013 0.45223 1.13239 0.85936 0.95615 0.88777 1.01552 1.20065 1.22373 0.24139 0.43215 0.46535 1.13255 0.85915 0.97881 0.84997 1.27524 1.04617 1.05291 0.44261 0.23465 0.35119 1.13255 0.85913 0.98020 0.85375 1.30766 1.04631 1.01940 0.41433 0.26812 0.31983 1.17439 0.81406 0.75431 0.38721 0.87713 0.91246 0.79556 -0.12452 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0.47274 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 23 24 25 26 27 28 O O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.287834 -0.307984 -0.414473 -0.223236 -0.201274 0.526033 -0.457110 -0.646062 0.185151 -0.447311 0.261935 -0.294297 0.204982 -0.523802 0.250902 -0.749091 0.272002 0.262289 0.260882 0.235874 0.258156 0.222934 0.246829 0.231976 0.249926 0.249872 0.255638 0.377094 0.00000 -3.82626617e-02 1.26390117e-01 7.58487372e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0973 0.3213 1.9279 1.9569 -70.3931 -94.0234 -94.0869 -8.9334 -8.3117 -1.5172 15.7747 -7.8556 -7.9191 -8.9334 -8.3117 -1.5172 6.2021 0.2678 7.2157 -7.9982 22.9641 33.7826 7.0320 -2.6678 18.4348 2.0457 -3784.0433 -1035.1644 -238.9980 36.1425 157.0852 -132.6208 -30.7207 80.9794 -29.7841 -1081.7742 -821.9316 -234.9753 -58.8444 -9.8164 -13.1410 0 -801.5034265 8.969E-9 1.542E-5 11.7281255,-5.8404624,-5.8876631,-6.6417398,-6.1795747,-1.127992 C01 [X(C11H12O5)] -0.0382627 0.1263901 0.7584874 @ -0.000005018 -0.000024040 0.000005006 -0.000061437 0.000013194 0.000019898 -0.000006682 0.000012132 -0.000001808 0.000004853 -0.000012972 -0.000005421 -0.000000196 -0.000000919 0.000005234 -0.000009405 -0.000031154 0.000007465 -0.000009213 0.000008628 0.000003630 -0.000002088 0.000006811 -0.000012102 -0.000005696 0.000034365 -0.000003708 0.000023828 0.000012550 -0.000009687 0.000078093 -0.000032277 -0.000021873 -0.000032828 0.000018134 0.000005189 0.000004992 0.000024707 0.000015713 0.000003240 -0.000002387 -0.000002374 0.000020818 -0.000006714 -0.000007224 -0.000006479 -0.000013030 0.000005053 0.000000077 -0.000000228 -0.000003793 -0.000000589 -0.000001936 0.000003749 0.000004803 0.000004616 0.000006966 -0.000000238 0.000001696 0.000001646 0.000004738 -0.000002888 0.000001102 -0.000005628 -0.000002419 -0.000001880 -0.000003327 -0.000000381 -0.000004263 0.000000082 -0.000001127 -0.000002244 0.000000804 -0.000000568 -0.000002175 0.000003253 -0.000003536 0.000000316 -0.000000166 -0.000003686 0.000000001 -0.000000593 0.000003430 -0.000002412 212.1146999999999 AuxInfo=1/0/N:16,14,10,12,7,8,15,6,11,9,13,5,3,4,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:28OOOO1O1C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s2s9;s10s11;s3s4s8;s1;s2s5;s15;s7;s8;s8;s10;s12;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000226484 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1146999999999 0 1 AuxInfo=1/0/N:16,14,10,12,7,8,15,6,11,9,13,5,3,4,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:28OOOO1O1C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s2s9;s10s11;s3s4s8;s1;s2s5;s15;s7;s8;s8;s10;s12;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32369.inp" -scrdir="/scratch/" chk=000226484-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 000226484 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 16 16 16 16 16 12 12 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 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| 0.000077 0.000024 0.132789 0.022077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.608853e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.8168718761 184 432 184 59 59 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1146999999999 AuxInfo=1/0/N:16,14,10,12,7,8,15,6,11,9,13,5,3,4,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:28OOOO1O1C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s2s9;s10s11;s3s4s8;s1;s2s5;s15;s7;s8;s8;s10;s12;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.852330 0.000000 6.823801 7.823809 0.000000 4.993249 6.462585 2.320532 0.000000 4.643310 2.356657 8.733979 7.877615 0.000000 3.719881 4.260671 3.720472 3.010434 5.092871 0.000000 2.410391 3.729172 4.537374 3.110872 4.998012 1.414812 0.000000 4.962645 5.781161 2.402637 2.494583 6.477949 1.520564 2.554971 0.000000 1.406743 2.435723 5.859913 4.311604 4.028238 2.460149 1.411146 3.856089 0.000000 4.232852 3.762785 4.576600 4.171155 4.227005 1.416136 2.438808 2.544590 2.828609 0.000000 2.488465 1.430273 6.429257 5.190745 2.856872 2.831396 2.441684 4.351767 1.421941 2.437010 0.000000 3.763026 2.483641 5.889331 5.133612 3.007061 2.457666 2.822735 3.847184 2.457276 1.411338 1.407698 0.000000 5.424209 6.568862 1.404653 1.248028 7.640493 2.561701 3.178286 1.525034 4.503554 3.641267 5.189015 4.842324 0.000000 1.479054 3.015513 7.640854 5.620078 5.197953 4.756618 3.525755 6.020090 2.454957 5.121354 3.137753 4.462144 6.251487 0.000000 3.993029 1.425716 8.822250 7.672374 1.242700 5.165059 4.811735 6.651518 3.606610 4.444698 2.482306 3.092930 7.630941 4.253206 0.000000 4.747280 2.388032 10.166790 8.848230 2.471239 6.546105 6.039830 8.054925 4.711594 5.879240 3.749420 4.500176 8.935172 4.615275 1.511440 0.000000 2.588516 4.584607 4.431130 2.749429 5.947200 2.191337 1.093730 2.788824 2.150343 3.441310 3.421099 3.915977 3.058790 3.681270 5.704844 6.840423 0.000000 5.123416 6.245081 2.835733 2.987085 6.800840 2.171065 2.852834 1.109766 4.186084 3.281977 4.843657 4.490100 2.117899 6.335672 7.040628 8.448597 2.823782 0.000000 5.858540 6.270079 2.429873 3.296817 6.683973 2.179304 3.468756 1.102265 4.637695 2.640734 4.856684 4.049205 2.141074 6.895930 7.003374 8.455717 3.854335 1.768892 0.000000 5.328262 4.648138 4.485867 4.614155 4.769635 2.180984 3.434906 2.750103 3.924169 1.095581 3.425784 2.168985 3.858919 6.192108 5.158851 6.601682 4.355635 3.536368 2.383438 0.000000 4.651938 2.724446 6.671318 6.095994 2.660871 3.449051 3.915400 4.723419 3.445071 2.180199 2.169012 1.092737 5.740858 5.203149 2.920235 4.263827 5.008608 5.394324 4.732912 2.502455 0.000000 2.131013 3.612494 7.145714 5.021318 5.897621 4.676054 3.521860 5.816254 2.752620 5.129883 3.501159 4.645073 5.796052 1.106853 4.973105 5.396732 3.586566 6.243294 6.701901 6.153874 5.424542 0.000000 2.141215 2.346462 8.217383 6.322612 4.586148 5.109132 4.055528 6.500165 2.774560 5.172623 2.928176 4.250491 6.853293 1.103386 3.501602 3.664176 4.450875 6.905708 7.264027 6.197569 4.791426 1.811348 0.000000 2.059746 3.869866 8.404774 6.304916 5.905245 5.637511 4.312635 6.822384 3.333919 6.108099 4.110480 5.472542 7.009128 1.100521 4.945039 5.105811 4.263215 7.013576 7.757362 7.193522 6.212294 1.806453 1.810206 0.000000 5.028928 2.595510 10.270086 8.887794 3.212032 6.793578 6.305600 8.308327 4.974405 6.091167 3.985040 4.695429 9.053503 4.617362 2.159338 1.103062 7.113157 8.818879 8.701821 6.790433 4.407673 5.236278 3.555575 5.167927 0.000000 5.731610 3.339297 10.960858 9.772808 2.638533 7.312292 6.913375 8.793901 5.637950 6.536536 4.600600 5.163381 9.772223 5.688985 2.147874 1.099283 7.747053 9.158080 9.110301 7.153846 4.761322 6.490794 4.755840 6.137469 1.805338 0.000000 4.413748 2.689175 10.423453 8.939421 3.138445 6.797534 6.080038 8.298602 4.699638 6.341509 4.034045 5.033889 9.125835 4.205002 2.151840 1.104413 6.742348 8.597729 8.818957 7.174179 5.003484 5.113239 3.318837 4.477877 1.779376 1.799129 0.000000 7.277859 8.428835 0.996165 2.394530 9.513823 4.478770 5.125999 3.273885 6.421859 5.377698 7.072585 6.624922 1.970696 7.971605 9.511411 10.799623 4.892973 3.674578 3.406341 5.340584 7.422647 7.365985 8.601247 8.691937 10.839388 11.641659 11.021370 0.000000 C11H12O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1146999999999 AuxInfo=1/0/N:16,14,10,12,7,8,15,6,11,9,13,5,3,4,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:28OOOO1O1C3C3CC3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s2s9;s10s11;s3s4s8;s1;s2s5;s15;s7;s8;s8;s10;s12;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1124746 0.2494237 0.2129199 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= 7260 NPrTT= 37500 LenC2= 6425 LenP2D= 21273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.14D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -801.145179800903 -800.975547700211 0.169632100692 -801.343137003605 -0.367589303394 -801.351015193432 -0.007878189827 -801.493910007445 -0.142894814013 -801.502597578874 -0.008687571429 -801.503107630444 -0.000510051570 -801.503336266810 -0.000228636367 -801.503362469020 -0.000026202209 -801.503365394691 -0.000002925672 -801.503423899870 -0.000058505178 -801.503423981154 -0.000000081284 -801.503424059829 -0.000000078675 -801.503424131808 -0.000000071979 -801.503424153473 -0.000000021665 -801.503424153869 -0.000000000396 -801.503424153935 -0.000000000066 -801.503424153950 -0.000000000015 -801.503424154 18 7.978433934887e+02 -3.991602255960e+03 1.334438566442e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022829. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.48D-15 1.15D-09 XBig12= 2.79D+02 6.59D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 1.26D+02 1.94D+00. 84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 5.30D-01 5.95D-02. 84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 2.36D-04 1.02D-03. 63 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 2.55D-08 1.58D-05. 8 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 3.12D-12 2.19D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 6.36D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 9.25D-15 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.199 8.825 140.348 -5.837 1.347 81.440 288.955 24.085 292.977 -17.796 4.017 143.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1387.600S Tue Jan 9 03:58:07 2018 -18.82032 -18.81790 -18.78057 -18.77499 -18.77455 -10.04731 -10.04513 -9.97237 -9.96768 -9.93952 -9.92996 -9.92737 -9.91780 -9.91610 -9.91269 -9.90769 -1.02405 -1.02030 -0.95956 -0.94628 -0.94436 -0.78960 -0.73259 -0.70191 -0.68868 -0.65930 -0.62715 -0.59133 -0.56093 -0.54455 -0.51469 -0.46369 -0.45496 -0.44803 -0.44217 -0.43032 -0.42611 -0.42074 -0.41379 -0.40146 -0.39827 -0.38914 -0.38413 -0.37123 -0.36130 -0.35505 -0.34744 -0.34500 -0.33029 -0.32676 -0.31802 -0.28877 -0.28367 -0.28167 -0.24797 -0.24194 -0.23284 -0.22289 -0.20339 -0.06397 -0.05820 -0.03974 -0.03620 0.03162 0.03466 0.06437 0.08254 0.09313 0.10166 0.11017 0.11858 0.12716 0.13547 0.14101 0.14704 0.15130 0.16039 0.16277 0.16975 0.17544 0.17690 0.18093 0.18329 0.19693 0.21694 0.22201 0.22850 0.23376 0.24089 0.24845 0.25742 0.26415 0.27726 0.29906 0.30193 0.30964 0.31699 0.31930 0.33168 0.34099 0.35449 0.36184 0.36769 0.37122 0.37782 0.39524 0.39784 0.41060 0.42304 0.43230 0.44055 0.44361 0.45197 0.47056 0.47970 0.48975 0.50162 0.53248 0.54594 0.56818 0.59835 0.60203 0.61711 0.63346 0.63708 0.64134 0.65017 0.67391 0.69536 0.71417 0.73721 0.76636 0.77408 0.78943 0.81027 0.81640 0.84439 0.86220 0.87623 0.88784 0.90004 0.91422 0.92647 0.93258 0.95017 0.96413 0.98734 1.00086 1.02410 1.03229 1.03586 1.05969 1.08408 1.11131 1.11819 1.13603 1.15474 1.18497 1.19647 1.27645 1.31613 1.33326 1.44084 1.56733 1.63047 1.66229 1.71696 1.74477 22.27068 22.35622 22.40366 22.52185 22.52781 22.58257 22.59861 22.62423 22.65035 22.69823 22.77821 41.44220 41.50832 41.51504 41.52451 41.55730 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.287828 -0.307962 -0.414474 -0.223248 -0.201252 0.526090 -0.456953 -0.646239 0.185044 -0.447375 0.261796 -0.294166 0.205035 -0.523787 0.250920 -0.749156 0.271985 0.262330 0.260917 0.235898 0.258125 0.222926 0.246838 0.231969 0.249938 0.249882 0.255652 0.377096 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O C C C C C C C C C C C -0.287828 -0.307962 -0.037378 -0.223248 -0.201252 0.526090 -0.184968 -0.122992 0.185044 -0.211477 0.261796 -0.036041 0.205035 0.177945 0.250920 0.006316 0.00000 6.22559076e-02 1.87401343e-01 -7.44094229e-01 1.90198873e+02 8.82516606e+00 1.40348364e+02 -5.83723622e+00 1.34700215e+00 8.14397247e+01 -7.6616 -1.3222 -0.0008 -0.0005 -0.0004 6.8775 9.9103 21.5158 32.3420 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8003 21.4596 32.3367 48.8222 63.0117 77.4979 88.0948 101.6450 143.5733 170.9563 200.2554 241.4967 266.7785 286.9889 318.4519 366.3350 368.1351 447.9596 464.1976 488.3402 525.6739 538.9288 564.9064 577.9114 623.8348 646.1852 662.8742 703.6293 735.5473 752.6312 814.2566 850.2930 866.7495 893.8131 897.4046 935.5071 947.9390 987.8444 994.4200 1039.7308 1045.2531 1096.5299 1110.9166 1153.2911 1158.5154 1165.3520 1177.8837 1191.2864 1240.9176 1251.2709 1276.8048 1344.4478 1377.6589 1382.5565 1404.0079 1438.7371 1445.4698 1452.8209 1454.2698 1459.4863 1480.3336 1486.8158 1587.2859 1612.8401 1672.1476 1681.2574 2975.8064 2981.7136 3008.0215 3077.5351 3079.5958 3097.0693 3124.0787 3140.2262 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