Gaussian 09 GINC-KIMIK2075 CBGUSER 000299227 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 184.17079999999993 0 1 AuxInfo=1/0/N:13,11,12,6,7,9,8,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:21SOO1C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s4;s1;s1s5;s2s3s8;s6;s7;s11s12;s8;s8;s6;s7;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31073.inp" -scrdir="/scratch/" chk=000299227.chk nprocshared=4 mem=3GB #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 000299227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 5 6 6 7 7 8 8 8 9 11 11 12 12 13 8 9 5 10 10 5 6 7 9 11 16 12 17 10 14 15 18 13 19 13 20 21 1.804 1.7331 1.3904 1.413 1.1989 1.4752 1.4053 1.4053 1.3413 1.3967 1.0897 1.3965 1.0924 1.4888 1.1113 1.1138 1.0887 1.3991 1.0893 1.3987 1.0894 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 6 2 2 4 4 4 11 4 4 12 1 1 1 10 10 14 1 1 5 2 2 3 6 6 13 7 7 13 11 11 12 1 2 4 4 4 5 5 5 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 9 10 6 7 7 4 9 9 11 16 16 12 17 17 10 14 15 14 15 15 5 18 18 3 8 8 13 19 19 13 20 20 12 21 21 99.771 124.2543 120.0555 120.0675 119.8765 109.1796 123.0924 127.7223 119.8162 120.3071 119.8744 119.9329 119.5837 120.4798 108.6377 111.6549 108.4321 111.1855 111.0873 105.8088 121.1519 115.6272 123.2106 113.4724 117.604 128.8474 120.2137 119.8183 119.9676 120.1123 119.833 120.0542 120.0421 119.9656 119.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 10 10 5 5 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 16 16 4 4 17 17 1 1 14 14 15 15 6 6 19 19 7 7 20 20 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 9 9 5 5 10 10 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 10 14 15 5 18 4 9 3 8 2 9 2 9 11 16 11 16 12 17 12 17 1 18 1 18 13 19 13 19 13 20 13 20 2 3 2 3 2 3 12 21 12 21 11 21 11 21 52.5961 -70.378 173.4359 -30.969 150.1631 -165.9146 14.8877 -168.6194 14.2724 -151.6088 27.5415 28.11 -152.7397 -179.4085 1.1454 0.8722 -178.5739 179.4108 -1.2727 -0.8699 178.4466 -0.7023 178.0776 -179.7443 -0.9644 -0.3017 179.9297 179.1468 -0.6218 0.2956 -179.9499 -179.0147 0.7397 -49.056 134.3504 74.2004 -102.3932 -168.2445 15.1619 -0.274 179.9893 179.4943 -0.2424 0.277 -179.9863 -179.4769 0.2598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4470 LenP2D= 15287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.46D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.01105 0.01191 0.01795 0.01976 0.01995 0.02073 0.02082 0.02104 0.02107 0.02115 0.02122 0.02156 0.02213 0.02408 0.03888 0.06591 0.07224 0.11002 0.11619 0.15741 0.15986 0.15999 0.16004 0.16022 0.16125 0.19183 0.21138 0.21977 0.22014 0.22552 0.23568 0.24218 0.25201 0.26559 0.29138 0.31306 0.32214 0.32482 0.32712 0.34562 0.34874 0.34886 0.34906 0.34919 0.35108 0.38143 0.40338 0.41700 0.42935 0.44925 0.45409 0.45712 0.46944 0.47173 0.56783 1.03172 RFO step: Lambda=-3.41251709D-08. 1 2 3 0.00232737 0.00000215 0.00000000 0.00000142 0.00000024 0.00000024 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 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 3.57684 3.41931 2.70837 2.67820 2.34426 2.79486 2.69001 2.68847 2.58140 2.66291 2.07053 2.66572 2.06592 2.87232 2.08506 2.07441 2.06008 2.67484 2.07037 2.67158 2.07013 2.07005 1.65147 2.16805 2.11280 2.09627 2.07411 1.95326 2.12203 2.20512 2.10305 2.09750 2.08231 2.10110 2.07769 2.10439 1.92179 1.88298 1.88099 1.93289 1.91065 1.93371 2.15584 2.00949 2.11782 2.06889 2.02125 2.19236 2.10049 2.08800 2.09458 2.10233 2.08572 2.09512 2.08510 2.09792 2.10013 0.96360 -1.14770 3.04666 -0.47746 2.67276 -2.79847 0.41836 -2.98394 0.19488 2.89915 -0.32202 -0.24747 2.81454 3.11506 -0.05406 -0.02156 3.09251 -3.12358 0.01367 0.01309 -3.13284 -0.15304 2.97940 3.07523 -0.07550 0.01456 3.13982 -3.09974 0.02551 0.00242 3.14036 -3.13477 0.00317 -0.92645 2.25537 1.15466 -1.94670 -2.99135 0.19047 0.00120 3.13361 -3.12399 0.00842 -0.00968 3.14111 3.13559 0.00320 0.00002 0.00001 -0.00003 0.00004 -0.00004 -0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00011 -0.00003 0.00003 -0.00001 0.00013 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00009 -0.00003 0.00018 -0.00011 -0.00007 -0.00011 0.00000 0.00014 0.00004 0.00013 -0.00016 0.00005 -0.00001 -0.00004 -0.00007 -0.00003 0.00001 0.00005 -0.00001 0.00006 0.00000 -0.00013 0.00013 -0.00004 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00018 0.00019 0.00013 -0.00036 -0.00058 0.00018 -0.00015 -0.00023 0.00002 0.00312 0.00346 0.00304 0.00338 0.00019 0.00038 0.00026 0.00046 -0.00014 -0.00020 -0.00022 -0.00028 0.00036 0.00059 -0.00001 0.00023 -0.00015 0.00004 -0.00035 -0.00016 0.00005 -0.00001 0.00012 0.00005 -0.00009 0.00018 -0.00015 0.00012 -0.00005 0.00022 -0.00002 0.00008 -0.00021 -0.00011 0.00007 -0.00003 0.00013 0.00003 0.00005 0.00002 -0.00005 0.00010 -0.00003 -0.00008 -0.00006 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00003 0.00001 0.00002 0.00005 -0.00001 -0.00005 -0.00001 0.00009 -0.00008 -0.00001 0.00001 0.00000 -0.00017 -0.00003 0.00003 0.00007 0.00007 0.00003 -0.00006 -0.00009 0.00015 0.00001 -0.00013 0.00012 0.00001 -0.00004 0.00002 0.00001 -0.00005 0.00004 -0.00002 -0.00001 0.00003 0.00027 0.00030 0.00027 -0.00004 0.00018 -0.00023 -0.00014 0.00065 0.00041 0.00020 0.00010 0.00046 0.00036 0.00015 0.00018 -0.00010 -0.00008 -0.00012 -0.00019 0.00013 0.00006 -0.00004 -0.00027 0.00007 -0.00016 -0.00001 0.00011 -0.00004 0.00008 -0.00004 0.00001 0.00002 0.00008 -0.00042 -0.00067 -0.00052 -0.00078 -0.00039 -0.00065 0.00010 0.00003 -0.00002 -0.00009 -0.00008 0.00000 -0.00013 -0.00006 0.00007 0.00013 -0.00008 0.00013 -0.00005 0.00005 -0.00005 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00010 0.00001 0.00015 -0.00010 -0.00005 -0.00006 -0.00001 0.00009 0.00003 0.00022 -0.00024 0.00004 0.00000 -0.00004 -0.00025 -0.00006 0.00003 0.00012 0.00006 0.00009 -0.00005 -0.00022 0.00028 -0.00003 -0.00009 0.00011 0.00003 -0.00006 0.00003 0.00001 -0.00005 0.00004 -0.00006 0.00000 0.00005 0.00045 0.00050 0.00040 -0.00040 -0.00040 -0.00006 -0.00029 0.00042 0.00043 0.00333 0.00356 0.00350 0.00374 0.00034 0.00056 0.00016 0.00039 -0.00026 -0.00039 -0.00009 -0.00021 0.00032 0.00032 0.00007 0.00006 -0.00016 0.00015 -0.00039 -0.00008 0.00001 0.00000 0.00014 0.00013 -0.00051 -0.00050 -0.00067 -0.00066 -0.00044 -0.00043 0.00008 0.00011 -0.00023 -0.00020 -0.00001 -0.00004 0.00000 -0.00003 3.57691 3.41944 2.70829 2.67833 2.34421 2.79492 2.68996 2.68848 2.58135 2.66290 2.07053 2.66572 2.06592 2.87224 2.08504 2.07439 2.06006 2.67486 2.07037 2.67155 2.07013 2.07004 1.65137 2.16806 2.11295 2.09617 2.07406 1.95319 2.12202 2.20521 2.10308 2.09772 2.08207 2.10113 2.07770 2.10435 1.92154 1.88291 1.88102 1.93301 1.91071 1.93381 2.15578 2.00927 2.11810 2.06887 2.02117 2.19248 2.10053 2.08794 2.09461 2.10234 2.08567 2.09517 2.08504 2.09792 2.10019 0.96405 -1.14720 3.04706 -0.47787 2.67236 -2.79852 0.41807 -2.98352 0.19531 2.90248 -0.31845 -0.24397 2.81828 3.11540 -0.05350 -0.02140 3.09289 -3.12384 0.01329 0.01300 -3.13306 -0.15272 2.97972 3.07530 -0.07544 0.01441 3.13997 -3.10013 0.02543 0.00243 3.14036 -3.13463 0.00330 -0.92697 2.25487 1.15399 -1.94736 -2.99179 0.19005 0.00128 3.13372 -3.12421 0.00822 -0.00969 3.14108 3.13559 0.00317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.008997 0.002327 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.212851e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 8 9 11 11 12 12 13 8 9 5 10 10 5 6 7 9 11 16 12 17 10 14 15 18 13 19 13 20 21 1.8928 1.8094 1.4332 1.4172 1.2405 1.479 1.4235 1.4227 1.366 1.4092 1.0957 1.4106 1.0932 1.52 1.1034 1.0977 1.0901 1.4155 1.0956 1.4137 1.0955 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 5 6 2 2 4 4 4 11 4 4 12 1 1 1 10 10 14 1 1 5 2 2 3 6 6 13 7 7 13 11 11 12 1 2 4 4 4 5 5 5 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 9 10 6 7 7 4 9 9 11 16 16 12 17 17 10 14 15 14 15 15 5 18 18 3 8 8 13 19 19 13 20 20 12 21 21 94.6222 124.2198 121.0545 120.1073 118.8375 111.9134 121.5835 126.3439 120.496 120.1779 119.3076 120.3841 119.043 120.5724 110.1103 107.8866 107.7726 110.7467 109.4721 110.7935 123.5205 115.1354 121.3422 118.5389 115.8092 125.6133 120.3493 119.6334 120.0106 120.4547 119.5032 120.0418 119.4674 120.2018 120.3287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 10 10 5 5 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 16 16 4 4 17 17 1 1 14 14 15 15 6 6 19 19 7 7 20 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 8 8 8 9 9 5 5 10 10 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 10 14 15 5 18 4 9 3 8 2 9 2 9 11 16 11 16 12 17 12 17 1 18 1 18 13 19 13 19 13 20 13 20 2 3 2 3 2 3 12 21 12 21 11 21 11 55.2103 -65.7581 174.5606 -27.3567 153.1377 -160.3404 23.9703 -170.9673 11.1657 166.1093 -18.4502 -14.1791 161.2614 178.4799 -3.0974 -1.2353 177.1875 -178.968 0.7835 0.7499 -179.4986 -8.7686 170.7073 176.1979 -4.3261 0.8345 179.8982 -177.6019 1.4618 0.1388 179.9292 -179.6088 0.1815 -53.0819 129.2231 66.1571 -111.5378 -171.3918 10.9133 0.0689 179.5425 -178.9912 0.4824 -0.5546 179.9725 179.6561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.17079999999993 AuxInfo=1/0/N:13,11,12,6,7,9,8,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:21SOO1C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s4;s1;s1s5;s2s3s8;s6;s7;s11s12;s8;s8;s6;s7;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.013852 0.000000 3.736688 2.187063 0.000000 4.109115 2.336115 4.505936 0.000000 2.684671 1.390434 3.486201 1.475244 0.000000 4.758849 3.600299 5.770925 1.405257 2.495529 0.000000 5.137094 2.708396 4.592655 1.405313 2.495727 2.432508 0.000000 1.803995 2.482449 2.427584 4.303249 2.906603 5.370101 4.882669 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-0.40109 2.72423 0.26101 -0.35151 1.51324 -1.67152 2.41883 -0.65255 -2.33091 -0.24989 -0.21167 0.00365 0.00249 0.01328 -0.01509 -0.06322 0.02214 0.08823 -0.02917 -0.03671 -0.09974 -0.01065 -0.00785 -0.08283 -0.01797 -0.00775 -0.00763 -0.00307 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 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 0.74102 1.22738 0.97716 1.00812 1.08306 0.83006 1.79267 1.79634 1.80862 0.21128 0.21100 0.20895 0.63341 0.67728 0.83559 0.32485 0.49268 0.81111 1.13233 0.85929 0.95098 0.88562 1.05914 1.14600 1.24632 0.18523 0.33275 0.45908 1.13248 0.85917 0.98158 0.82343 1.27873 1.07923 1.04356 0.38373 0.22341 0.32668 1.17432 0.81387 0.75713 0.42439 0.89410 0.92468 0.80674 -0.10467 -0.17540 0.16541 1.17438 0.81389 0.77500 0.23848 0.89237 0.82580 0.84353 -0.13308 -0.06622 0.18000 1.17435 0.81402 0.75230 0.54182 0.92712 0.91815 0.78511 0.06396 0.18475 0.22658 1.17436 0.81400 0.75290 0.54943 0.94154 0.91415 0.77039 0.07779 0.13209 0.22220 1.17416 0.81423 0.71668 0.80855 0.95213 0.83441 0.93675 0.25062 0.08058 0.24086 1.17416 0.81420 0.73014 0.70166 0.86347 0.96084 0.87214 0.11522 0.22546 0.30773 1.17455 0.81398 0.80384 0.20621 0.79389 0.87757 0.80352 0.10515 0.08068 0.12455 1.17438 0.81411 0.75573 0.51037 0.93070 0.91549 0.77586 0.05570 0.07692 0.22562 1.17439 0.81411 0.75621 0.51383 0.92366 0.92480 0.77347 -0.02081 0.14301 0.22689 1.17439 0.81414 0.75714 0.51360 0.94512 0.90178 0.77116 0.14607 0.00541 0.20749 0.49922 0.20107 0.49652 0.19969 0.51941 0.24310 0.51360 0.22411 0.50683 0.21816 0.51880 0.24857 0.51845 0.24729 0.51851 0.24696 1.2293 2.2462 -2.2080 3.3811 -73.5746 -83.5331 -84.5796 -4.2975 6.7622 5.1486 6.9878 -2.9707 -4.0172 -4.2975 6.7622 5.1486 72.1970 -30.2581 3.5397 54.5153 -5.0538 -15.7355 7.4669 -16.5805 -2.7905 0.4783 -2814.4721 -826.0635 -159.8890 73.1881 48.0978 101.7090 16.1585 -19.1047 -12.0138 -719.9276 -567.7360 -175.0462 35.9229 -1.7825 46.6470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:13,11,12,6,7,9,8,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:21SOO1C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s4;s1;s1s5;s2s3s8;s6;s7;s11s12;s8;s8;s6;s7;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.135987 0.000000 3.848813 2.286350 0.000000 4.217782 2.413217 4.686251 0.000000 2.805340 1.433208 3.615581 1.478979 0.000000 4.837980 3.735729 6.002356 1.423492 2.527009 0.000000 5.300606 2.747503 4.768426 1.422678 2.514423 2.450292 0.000000 1.892781 2.488896 2.458695 4.289743 2.901402 5.209206 5.063859 0.000000 1.809422 2.443529 4.179827 2.539286 1.366017 3.047897 3.781952 2.721877 0.000000 2.805581 1.417240 1.240530 3.745009 2.519370 4.964106 4.134261 1.519966 2.985331 0.000000 6.242751 4.861778 7.112155 2.459258 3.817633 1.409151 2.825108 6.543634 4.445767 6.170082 0.000000 6.608041 4.152849 6.109176 2.458465 3.809779 2.822966 1.410637 6.427914 4.977731 5.525755 2.443561 0.000000 7.015508 5.036318 7.165378 2.846797 4.325611 2.450487 2.451564 7.073126 5.252970 6.412584 1.415467 1.413737 0.000000 2.466354 2.831646 3.127219 4.213658 3.017198 4.967006 5.052791 1.103368 2.907333 2.171609 6.257436 6.323051 6.850048 0.000000 2.460906 3.402165 2.615627 5.368254 3.967227 6.304725 6.073575 1.097728 3.705861 2.151208 7.641093 7.451207 8.149150 1.811734 0.000000 4.470500 4.129179 6.317981 2.189728 2.756468 1.095678 3.447667 5.096750 2.771716 5.169907 2.167432 3.918042 3.437467 4.794291 6.163580 0.000000 5.299096 2.359692 4.024445 2.174693 2.714701 3.438244 1.093236 4.817046 4.050674 3.633639 3.918319 2.180328 3.444580 4.946912 5.724056 4.349126 0.000000 2.477527 3.435605 5.267309 2.822688 2.145600 2.815865 4.186489 3.706220 1.090149 4.074942 4.152653 5.180304 5.174410 3.769535 4.644918 2.236910 4.674487 0.000000 6.888346 5.843392 8.101308 3.448733 4.695744 2.170884 3.920645 7.328748 5.114434 7.103195 1.095591 3.437999 2.180627 6.974879 8.422772 2.487318 5.013847 4.627965 0.000000 7.468522 4.772293 6.484412 3.447136 4.683502 3.918413 2.170709 7.144980 5.920830 6.087218 3.438412 1.095464 2.179299 7.081548 8.115229 5.013408 2.506204 6.201043 4.346569 0.000000 8.101078 6.099508 8.183558 3.942217 5.421020 3.442667 3.444502 8.155758 6.328304 7.474473 2.182539 2.182338 1.095421 7.903300 9.229886 4.339617 4.351234 6.190893 2.514500 2.515308 0.000000 1.5204100 0.4091789 0.3313639 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4451 LenP2D= 15177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.90D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -933.306068469434 -933.231133688267 0.074934781167 -933.465741927693 -0.234608239426 -933.427926909435 0.037815018258 -933.541309203592 -0.113382294157 -933.568279521861 -0.026970318270 -933.569320614766 -0.001041092905 -933.569545112356 -0.000224497589 -933.569560899030 -0.000015786675 -933.569562528042 -0.000001629011 -933.569597270080 -0.000034742039 -933.569597301107 -0.000000031027 -933.569597312377 -0.000000011270 -933.569597437537 -0.000000125159 -933.569597444242 -0.000000006705 -933.569597444573 -0.000000000332 -933.569597444593 -0.000000000020 -933.569597444576 0.000000000018 -933.569597445 18 9.308122178589e+02 -3.846981330182e+03 1.156620381788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.83641933e-01 8.83705528e-01 -8.68701906e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.037243836 0.043264832 0.011598985 -0.003645275 -0.001471690 0.000943123 -0.040964151 -0.056466066 0.021551051 -0.010155873 0.009872546 -0.000796565 0.030708687 -0.010519998 -0.003935131 0.001066780 0.006510385 0.000276949 -0.005600934 -0.008695626 -0.002317464 -0.018717548 -0.013683196 -0.023156337 0.018471239 0.013406407 -0.001531311 0.025159628 0.020537272 -0.011477167 0.005250848 0.008696822 0.002724759 0.002021142 -0.008635485 -0.002461218 0.012095301 -0.002709535 -0.000698914 0.003628888 0.000409004 0.003584491 0.009533080 -0.000441605 0.003811140 -0.001385386 0.003159366 0.001831538 -0.000623553 -0.000298957 -0.000029807 0.002056874 -0.001389062 -0.000186789 0.002881216 0.002885765 0.001448137 0.001299827 -0.003626878 -0.001269239 0.004163045 -0.000804301 0.000089769 0.056466066 0.014642324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -933.586573598050 -933.586800000219 -0.000226402169 -933.586800012942 -0.000000012724 -933.586801109692 -0.000001096750 -933.586874828037 -0.000073718345 -933.586874818839 0.000000009199 -933.586874904109 -0.000000085270 -933.586875081027 -0.000000176919 -933.586875088274 -0.000000007247 -933.586875088421 -0.000000000147 -933.586875088450 -0.000000000029 -933.586875088445 0.000000000005 -933.586875088437 0.000000000008 -933.586875088 13 9.299359950429e+02 -3.814563403581e+03 1.140935381359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.125299 -18.831466 -18.782608 -10.057013 -9.992784 -9.966152 -9.946954 -9.935970 -9.920443 -9.917877 -9.916611 -9.915351 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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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 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 0.74108 1.22730 0.97836 1.00752 1.09050 0.85355 1.79146 1.80145 1.80153 0.21174 0.21044 0.21051 0.61304 0.73763 0.73843 0.36296 0.68015 0.65580 1.13235 0.85932 0.94901 0.89270 1.05312 1.14287 1.23647 0.20174 0.34473 0.45713 1.13257 0.85910 0.98453 0.84615 1.22708 1.11557 1.02284 0.37246 0.24507 0.36269 1.17435 0.81390 0.75503 0.44998 0.88296 0.93231 0.79247 -0.11260 -0.22781 0.22091 1.17445 0.81392 0.77246 0.29456 0.87929 0.79079 0.85515 -0.15509 -0.05811 0.18587 1.17438 0.81403 0.75114 0.55972 0.91954 0.92802 0.76590 0.06207 0.15682 0.24408 1.17439 0.81403 0.75313 0.56048 0.93460 0.92872 0.74691 0.06744 0.13857 0.23298 1.17428 0.81421 0.71964 0.81092 0.96211 0.83297 0.87647 0.27752 0.12686 0.18526 1.17429 0.81420 0.72814 0.72979 0.83745 0.93907 0.85546 0.12622 0.22660 0.28554 1.17465 0.81404 0.80428 0.22734 0.77526 0.90492 0.74746 0.10388 0.05114 0.16036 1.17441 0.81414 0.75560 0.52197 0.92143 0.92966 0.75394 0.04675 0.06845 0.24391 1.17442 0.81414 0.75574 0.52716 0.91620 0.93828 0.74992 -0.01537 0.11744 0.24307 1.17443 0.81417 0.75706 0.52757 0.93969 0.91004 0.74954 0.14487 -0.02277 0.24155 0.50217 0.19246 0.50398 0.19708 0.51692 0.25821 0.51169 0.21075 0.50767 0.23209 0.51572 0.25510 0.51546 0.25287 0.51542 0.25198 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O C C C C C C C C C C H H H H H H H H 0.286555 -0.269451 -0.168060 0.318514 0.446700 -0.375703 -0.351241 -0.780247 -0.716756 0.236664 -0.230270 -0.220986 -0.236137 0.305363 0.298941 0.224870 0.277558 0.260241 0.229181 0.231665 0.232599 0.00000 7.17940515e-01 1.21488380e+00 -4.22634527e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8248 3.0879 -1.0742 3.7442 -75.9319 -83.6663 -84.7674 -7.6989 3.3344 -0.7801 5.5233 -2.2111 -3.3122 -7.6989 3.3344 -0.7801 95.2389 -17.9574 -4.2642 61.8261 11.3381 -16.9171 6.6328 -9.5841 6.0108 4.5304 -2973.2919 -854.8431 -174.2509 20.9671 29.3409 77.1274 -54.7324 17.8113 -62.6319 -738.3391 -598.9889 -175.4133 -44.5903 -10.9949 39.0379 0 -933.5868751 3.464E-9 2.344E-5 4.1064171,-1.643903,-2.4625141,-5.7239759,2.479068,-0.5800018 C01 [X(C10H8O2S1)] 0.7179405 1.2148838 -0.4226345 @ -0.000010398 0.000001823 0.000022364 0.000065290 0.000020787 -0.000008747 0.000027927 0.000027355 0.000008176 0.000021877 0.000025470 0.000001307 -0.000041396 -0.000020910 0.000014659 -0.000051077 -0.000021636 0.000012245 -0.000001533 0.000003047 -0.000011436 0.000012529 -0.000038364 -0.000046038 0.000065665 -0.000014513 -0.000029869 -0.000091517 -0.000029470 0.000024706 0.000013663 0.000000853 -0.000017326 -0.000000246 0.000006739 0.000000156 0.000008919 0.000003537 0.000006544 0.000000528 0.000007636 0.000008397 0.000004126 -0.000002407 -0.000002628 0.000006752 0.000009842 0.000002875 -0.000000824 -0.000005677 0.000004973 -0.000020828 0.000008486 0.000003424 -0.000004693 0.000007484 0.000004486 -0.000002924 0.000001061 0.000000319 -0.000001840 0.000008857 0.000001412 184.17079999999993 AuxInfo=1/0/N:13,11,12,6,7,9,8,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:21SOO1C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s4;s1;s1s5;s2s3s8;s6;s7;s11s12;s8;s8;s6;s7;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000299227 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H8O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17079999999993 0 1 AuxInfo=1/0/N:13,11,12,6,7,9,8,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:21SOO1C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s4;s1;s1s5;s2s3s8;s6;s7;s11s12;s8;s8;s6;s7;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31822.inp" -scrdir="/scratch/" chk=000299227-Freq.chk nprocshared=4 mem=3GB #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 000299227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000042 0.034320 0.012974 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.702760e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.1051305143 154 356 154 50 50 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 21 21 21 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 0 184.17079999999993 AuxInfo=1/0/N:13,11,12,6,7,9,8,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:21SOO1C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s4;s1;s1s5;s2s3s8;s6;s7;s11s12;s8;s8;s6;s7;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.135987 0.000000 3.848812 2.286350 0.000000 4.217783 2.413217 4.686251 0.000000 2.805340 1.433209 3.615582 1.478979 0.000000 4.837980 3.735729 6.002356 1.423492 2.527009 0.000000 5.300605 2.747503 4.768426 1.422678 2.514423 2.450292 0.000000 1.892781 2.488896 2.458695 4.289743 2.901402 5.209206 5.063859 0.000000 1.809422 2.443529 4.179827 2.539287 1.366017 3.047898 3.781952 2.721877 0.000000 2.805581 1.417241 1.240530 3.745010 2.519370 4.964107 4.134262 1.519966 2.985331 0.000000 6.242751 4.861778 7.112155 2.459258 3.817634 1.409151 2.825108 6.543634 4.445768 6.170083 0.000000 6.608041 4.152849 6.109176 2.458465 3.809778 2.822966 1.410637 6.427913 4.977731 5.525755 2.443561 0.000000 7.015508 5.036318 7.165378 2.846797 4.325612 2.450487 2.451564 7.073126 5.252971 6.412585 1.415467 1.413737 0.000000 2.466354 2.831646 3.127219 4.213658 3.017198 4.967006 5.052791 1.103367 2.907333 2.171609 6.257436 6.323050 6.850048 0.000000 2.460906 3.402165 2.615628 5.368255 3.967228 6.304725 6.073575 1.097729 3.705861 2.151207 7.641094 7.451207 8.149151 1.811735 0.000000 4.470501 4.129180 6.317982 2.189728 2.756468 1.095679 3.447667 5.096750 2.771717 5.169907 2.167433 3.918042 3.437468 4.794291 6.163581 0.000000 5.299096 2.359691 4.024444 2.174693 2.714702 3.438244 1.093237 4.817045 4.050674 3.633639 3.918319 2.180328 3.444581 4.946911 5.724056 4.349127 0.000000 2.477527 3.435605 5.267309 2.822688 2.145599 2.815866 4.186489 3.706220 1.090149 4.074942 4.152653 5.180304 5.174411 3.769535 4.644918 2.236910 4.674487 0.000000 6.888346 5.843392 8.101308 3.448732 4.695743 2.170884 3.920645 7.328748 5.114434 7.103195 1.095591 3.437998 2.180628 6.974879 8.422772 2.487318 5.013847 4.627965 0.000000 7.468522 4.772292 6.484412 3.447136 4.683502 3.918412 2.170709 7.144979 5.920830 6.087218 3.438412 1.095464 2.179299 7.081548 8.115229 5.013408 2.506204 6.201043 4.346570 0.000000 8.101079 6.099508 8.183558 3.942217 5.421020 3.442667 3.444502 8.155757 6.328305 7.474473 2.182538 2.182338 1.095421 7.903300 9.229886 4.339617 4.351234 6.190893 2.514500 2.515308 0.000000 C10H8O2S 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 0 184.17079999999993 AuxInfo=1/0/N:13,11,12,6,7,9,8,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:21SOO1C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s4;s1;s1s5;s2s3s8;s6;s7;s11s12;s8;s8;s6;s7;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5204099 0.4091789 0.3313639 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= 4851 NPrTT= 24606 LenC2= 4451 LenP2D= 15177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.90D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -933.322714441103 -933.169917768559 0.152796672544 -933.445701625407 -0.275783856848 -933.450479835211 -0.004778209804 -933.551604732878 -0.101124897668 -933.584370622203 -0.032765889324 -933.586421389269 -0.002050767066 -933.586850249987 -0.000428860718 -933.586875771306 -0.000025521319 -933.586878055529 -0.000002284223 -933.586910480374 -0.000032424845 -933.586910465776 0.000000014597 -933.586910580307 -0.000000114530 -933.586910733028 -0.000000152721 -933.586910765174 -0.000000032145 -933.586910766092 -0.000000000919 -933.586910766152 -0.000000000060 -933.586910766175 -0.000000000023 -933.586910766151 0.000000000023 -933.586910766 19 9.299358354655e+02 -3.814563017384e+03 1.140935140638e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096354. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.88D-15 1.52D-09 XBig12= 5.08D+02 1.33D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.88D-15 1.52D-09 XBig12= 9.93D+01 2.25D+00. 63 vectors produced by pass 2 Test12= 7.88D-15 1.52D-09 XBig12= 7.05D-01 1.09D-01. 63 vectors produced by pass 3 Test12= 7.88D-15 1.52D-09 XBig12= 7.02D-04 4.37D-03. 54 vectors produced by pass 4 Test12= 7.88D-15 1.52D-09 XBig12= 1.32D-07 3.24D-05. 13 vectors produced by pass 5 Test12= 7.88D-15 1.52D-09 XBig12= 1.11D-11 3.07D-07. 2 vectors produced by pass 6 Test12= 7.88D-15 1.52D-09 XBig12= 1.54D-15 6.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 321 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.629 5.879 136.647 0.957 -1.589 61.932 380.860 28.005 319.688 10.189 -0.905 100.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT746.500S 2018-04-20T07:05:57.000+02:00 -88.12531 -18.83147 -18.78260 -10.05701 -9.99278 -9.96615 -9.94695 -9.93598 -9.92045 -9.91788 -9.91662 -9.91536 -9.91360 -7.72607 -5.74913 -5.74464 -5.73517 -1.03079 -0.96494 -0.79341 -0.77842 -0.73786 -0.68644 -0.68441 -0.63452 -0.60798 -0.55516 -0.54865 -0.49232 -0.48380 -0.47419 -0.45176 -0.43672 -0.40966 -0.40438 -0.39782 -0.38943 -0.38343 -0.36505 -0.35582 -0.33741 -0.32825 -0.32119 -0.31471 -0.30197 -0.27677 -0.25313 -0.24078 -0.23667 -0.19855 -0.09287 -0.06875 -0.04725 -0.01744 0.00184 0.00648 0.05362 0.09409 0.09837 0.09898 0.11517 0.12350 0.12766 0.13603 0.13894 0.15936 0.16684 0.19390 0.19890 0.21643 0.22631 0.23710 0.24220 0.25105 0.25629 0.26576 0.26789 0.28188 0.29900 0.30413 0.32478 0.32673 0.33487 0.34277 0.35237 0.36120 0.36464 0.37237 0.38863 0.39295 0.40071 0.40326 0.41271 0.43163 0.43532 0.44216 0.46389 0.48268 0.48667 0.49601 0.51929 0.55897 0.58117 0.59107 0.60162 0.61735 0.62105 0.64956 0.65443 0.67036 0.69901 0.73195 0.74344 0.76240 0.82069 0.82728 0.84466 0.89176 0.90656 0.92160 0.94457 0.95195 0.97024 1.00109 1.03354 1.06552 1.09605 1.12795 1.13896 1.16881 1.21607 1.24522 1.27145 1.32812 1.47758 1.59765 1.68279 5.09623 5.10940 5.17966 7.37807 22.25658 22.36964 22.46123 22.54387 22.54563 22.58091 22.62393 22.67257 22.69784 22.76492 41.48359 41.50758 191.62322 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 S O O C C C C C C C C C C H H H H H H H H 0.286526 -0.269475 -0.168110 0.318425 0.446921 -0.375719 -0.351320 -0.780200 -0.716831 0.236699 -0.230260 -0.221019 -0.236110 0.305355 0.298939 0.224883 0.277589 0.260241 0.229193 0.231679 0.232594 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O C C C C C C C C C C 0.286526 -0.269475 -0.168110 0.318425 0.446921 -0.150836 -0.073731 -0.175906 -0.456591 0.236699 -0.001067 0.010660 -0.003516 0.00000 6.26858508e-01 -1.17527195e+00 6.29391376e-01 2.06628683e+02 5.87941221e+00 1.36647109e+02 9.57275786e-01 -1.58865403e+00 6.19323095e+01 -4.7826 -0.0028 0.0010 0.0018 6.8421 8.5370 38.4260 74.5099 99.8089 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 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 38.3217 74.5071 99.8028 142.2108 163.6130 237.5627 284.4993 345.2471 356.1388 402.4708 419.1022 465.9485 507.2420 579.1319 604.6801 615.5589 629.0998 697.1123 717.9299 759.2624 777.5084 792.8581 799.5309 852.1546 853.7836 911.2058 930.7123 981.3797 987.6211 1000.4227 1002.6615 1032.9719 1079.3573 1088.8813 1175.0730 1181.1689 1195.2056 1232.1653 1250.5025 1270.1693 1322.5765 1381.5102 1419.1321 1436.7183 1481.3484 1580.2313 1605.9827 1611.8609 1680.2974 3036.2229 3127.9032 3136.9132 3149.4647 3152.5290 3164.3050 3179.8212 3204.1014 4.3936 5.5714 5.4429 6.2444 4.9742 5.2125 6.8388 5.9253 6.2558 2.8368 4.2831 3.8199 6.8475 6.2595 3.9997 6.2760 7.2125 1.8301 5.6671 1.9039 3.3166 1.7237 4.9782 1.8502 2.0768 2.3506 1.4426 1.4295 5.4455 3.8817 1.4619 2.0099 2.5979 1.6456 1.0541 1.3830 1.1369 1.3765 1.4695 2.3357 1.3459 7.3271 1.0883 2.3281 2.2842 5.9458 8.6999 5.9936 11.8185 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