Gaussian 09 GINC-KIMIK2023 CBGUSER 000101820 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 291.6715999999999 0 1 AuxInfo=1/0/N:17,15,16,14,13,12,1,11,10,9,8,6,7,4,5,3,2/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1,15.1/rA:26ClSSO1O1O1O1NNNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s3;s3;;s2;s3;s8;s2;s3;s8s12;s12s13;s1s13;s14s16;s15;s17;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25296.inp" -scrdir="/scratch/" chk=000101820.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101820 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 35 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 2 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 16 4 5 9 12 6 7 10 13 11 14 20 21 22 23 24 25 26 14 15 15 16 17 18 17 19 1.7272 1.4547 1.4546 1.7077 1.7511 1.4541 1.4543 1.7075 1.7524 1.3741 1.4125 1.0112 1.0273 1.0273 1.0273 1.0273 1.019 1.0193 1.3948 1.3949 1.3949 1.3948 1.3949 1.0862 1.3948 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 9 6 6 6 7 7 10 11 11 14 2 2 21 3 3 23 8 8 25 2 2 14 3 3 15 8 8 12 12 12 13 1 1 13 14 14 16 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 9 12 9 12 12 7 10 13 10 13 13 14 20 20 21 22 22 23 24 24 25 26 26 14 15 15 15 16 16 12 17 17 13 18 18 13 17 17 16 19 19 119.9926 108.949 108.2028 108.8484 108.3287 100.8171 120.057 108.9862 108.1515 108.8771 108.2755 100.7703 121.689 116.7941 118.7327 117.6809 117.6739 113.8696 117.681 117.6865 113.8555 108.6054 108.6716 106.0168 121.3607 118.6373 120.0019 117.9554 122.0387 120.0059 121.0495 118.9514 119.9991 119.9963 119.8769 120.1267 121.7955 118.2067 119.9978 119.999 121.3381 118.6608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 4 5 5 12 12 4 4 5 5 9 9 6 6 7 7 13 13 6 6 7 7 10 10 14 14 20 20 11 11 20 20 2 2 15 15 2 2 14 14 3 3 16 16 3 3 15 15 8 8 12 12 1 1 13 13 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 22 21 22 21 22 14 15 14 15 14 15 23 24 23 24 23 24 15 16 15 16 15 16 25 26 25 26 12 17 12 17 8 17 8 17 13 18 13 18 12 18 12 18 1 17 1 17 16 19 16 19 14 19 14 19 -4.8183 137.4693 -137.3254 4.9622 108.8759 -108.8365 -155.8151 24.2625 -24.2645 155.8131 89.9268 -89.9956 -4.7765 137.5038 -137.4195 4.8607 108.8523 -108.8675 24.2621 -155.8156 155.8186 -24.259 -89.9981 89.9242 -156.6898 88.4081 42.4589 -72.4432 -166.0619 13.876 -5.5685 174.3693 0.0157 -179.9215 179.9371 -0.0001 179.9282 -0.1257 0.0047 179.9508 179.9195 -0.0265 -0.0045 -179.9505 0.0372 -179.9211 179.958 -0.0003 -179.9431 0.5857 -0.0046 -179.4757 -179.9549 -0.4697 0.0048 179.49 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43159 LenC2= 7561 LenP2D= 23620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.95D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00580 0.00783 0.00951 0.01238 0.01573 0.01668 0.01704 0.01789 0.01847 0.02043 0.02135 0.02157 0.02166 0.02201 0.02323 0.03113 0.04312 0.04417 0.09956 0.10118 0.11052 0.11450 0.12771 0.13247 0.13525 0.15434 0.15889 0.15966 0.15975 0.16015 0.16091 0.16164 0.16202 0.17516 0.18565 0.19429 0.22325 0.22922 0.23682 0.24224 0.24852 0.25057 0.25644 0.26020 0.27498 0.29478 0.30140 0.32553 0.34844 0.35157 0.35224 0.38565 0.42405 0.42656 0.43194 0.43196 0.43232 0.44243 0.44468 0.44935 0.45361 0.45724 0.46368 0.47352 0.47873 0.49261 0.53642 0.68221 0.92522 0.92625 0.94016 RFO step: Lambda=-6.31881514D-08. 1 2 0.00071759 0.00000041 0.00000058 0.00000044 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.42299 3.06590 3.10606 3.46447 3.53307 3.07875 3.06585 3.46098 3.55443 2.66149 2.60962 1.95928 1.95321 1.95405 1.95262 1.95071 1.93704 1.93587 2.70768 2.64524 2.64812 2.66791 2.70176 2.07535 2.63866 2.06412 2.11399 1.95636 1.89992 1.78421 1.90386 1.77377 2.12110 1.84694 1.83535 1.91111 1.92650 1.79394 2.09389 2.12457 2.05511 1.92637 1.88516 1.97665 1.88292 1.90529 1.99345 1.98466 1.97789 2.00050 2.10847 2.02322 2.15139 2.01665 2.16818 2.09798 2.13487 2.11698 2.03123 2.06698 2.12327 2.09290 2.11272 2.05634 2.11375 2.10464 2.04907 2.12943 -0.58612 1.58341 -2.87605 -0.70651 1.43990 -2.67375 -2.79824 0.35787 -0.45748 2.69863 1.41801 -1.70906 0.30219 2.47759 -2.01223 0.16317 2.22309 -1.88470 -0.07870 3.09257 2.23799 -0.87393 -2.00828 1.16299 -1.95207 2.00584 1.03756 -1.28771 -3.13122 0.02649 0.15637 -2.96910 0.05795 -3.09902 -3.09926 0.02695 3.09472 -0.05552 -0.03196 3.10099 -3.09725 0.05283 0.01595 -3.11715 -0.05742 3.11412 3.11515 0.00351 3.12005 -0.01095 -0.00634 -3.13734 -3.12078 0.00972 -0.00820 3.12230 0.00003 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00007 -0.00002 0.00003 0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00005 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00003 0.00006 0.00003 0.00002 0.00004 0.00010 0.00001 0.00000 0.00012 -0.00003 0.00005 -0.00002 -0.00003 -0.00005 -0.00004 0.00002 -0.00001 0.00007 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00011 -0.00031 -0.00002 0.00009 -0.00007 0.00024 0.00005 -0.00005 -0.00006 -0.00009 0.00015 -0.00003 -0.00004 0.00005 -0.00002 -0.00004 0.00007 0.00022 0.00011 0.00012 0.00023 -0.00006 -0.00006 -0.00003 0.00001 -0.00006 0.00005 -0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00006 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00133 0.00161 0.00132 0.00161 0.00130 0.00159 0.00017 0.00025 0.00023 0.00032 0.00041 0.00049 -0.00036 0.00006 -0.00033 0.00009 -0.00045 -0.00003 0.00059 0.00055 0.00073 0.00068 0.00068 0.00063 0.00066 0.00081 0.00059 0.00074 -0.00019 -0.00018 -0.00013 -0.00012 0.00013 0.00013 0.00004 0.00003 -0.00005 0.00017 0.00004 0.00026 -0.00005 -0.00027 -0.00001 -0.00023 -0.00011 -0.00004 -0.00016 -0.00009 -0.00014 -0.00013 -0.00013 -0.00013 0.00023 0.00022 0.00017 0.00016 0.00010 0.00001 0.00002 0.00000 0.00004 0.00000 0.00007 -0.00018 0.00010 0.00000 -0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00007 -0.00001 0.00001 -0.00016 0.00000 0.00008 0.00000 -0.00011 -0.00011 0.00017 -0.00002 0.00007 -0.00005 0.00002 0.00007 0.00003 -0.00018 -0.00001 -0.00002 0.00013 0.00010 -0.00017 -0.00015 -0.00014 0.00002 -0.00008 0.00005 -0.00008 0.00004 0.00004 0.00004 -0.00004 0.00000 -0.00007 0.00010 -0.00003 -0.00001 -0.00002 0.00003 -0.00005 0.00004 0.00001 -0.00015 -0.00026 -0.00012 -0.00023 -0.00010 -0.00021 -0.00001 0.00007 0.00009 0.00017 -0.00004 0.00003 0.00122 0.00140 0.00118 0.00136 0.00108 0.00127 -0.00026 -0.00022 -0.00036 -0.00032 -0.00013 -0.00009 -0.00008 0.00044 0.00024 0.00077 0.00006 0.00059 -0.00025 0.00028 0.00029 -0.00021 0.00021 -0.00030 0.00021 -0.00003 0.00029 0.00005 -0.00003 0.00021 -0.00007 0.00017 -0.00013 -0.00018 -0.00009 -0.00013 -0.00041 -0.00030 0.00009 0.00020 0.00008 -0.00004 0.00012 0.00000 0.00013 0.00004 0.00008 0.00002 0.00006 0.00004 0.00017 -0.00017 0.00011 0.00012 -0.00006 0.00008 -0.00004 -0.00003 -0.00007 -0.00007 0.00004 0.00002 0.00010 -0.00002 0.00004 -0.00003 0.00004 -0.00002 0.00000 -0.00002 0.00018 -0.00032 -0.00002 -0.00007 -0.00007 0.00032 0.00005 -0.00016 -0.00017 0.00008 0.00013 0.00004 -0.00009 0.00007 0.00005 -0.00001 -0.00011 0.00021 0.00009 0.00024 0.00033 -0.00023 -0.00020 -0.00016 0.00004 -0.00014 0.00010 -0.00009 0.00007 0.00002 0.00006 -0.00001 -0.00006 -0.00008 0.00012 -0.00004 -0.00002 -0.00005 0.00007 -0.00004 0.00004 0.00001 0.00118 0.00135 0.00120 0.00138 0.00120 0.00137 0.00016 0.00032 0.00033 0.00049 0.00036 0.00053 0.00085 0.00147 0.00084 0.00146 0.00063 0.00124 0.00034 0.00033 0.00037 0.00036 0.00055 0.00054 0.00057 0.00125 0.00083 0.00151 -0.00013 0.00041 -0.00038 0.00016 0.00043 -0.00008 0.00025 -0.00026 0.00016 0.00014 0.00033 0.00031 -0.00008 -0.00007 -0.00008 -0.00006 -0.00025 -0.00022 -0.00025 -0.00022 -0.00055 -0.00043 -0.00005 0.00007 0.00031 0.00018 0.00029 0.00016 3.42312 3.06594 3.10614 3.46449 3.53313 3.07880 3.06601 3.46081 3.55453 2.66161 2.60956 1.95935 1.95317 1.95402 1.95255 1.95064 1.93708 1.93589 2.70778 2.64522 2.64815 2.66787 2.70180 2.07533 2.63866 2.06411 2.11417 1.95604 1.89990 1.78413 1.90379 1.77410 2.12115 1.84678 1.83518 1.91119 1.92664 1.79398 2.09380 2.12464 2.05516 1.92636 1.88506 1.97686 1.88301 1.90553 1.99377 1.98443 1.97769 2.00034 2.10851 2.02308 2.15149 2.01656 2.16825 2.09799 2.13493 2.11697 2.03117 2.06690 2.12340 2.09286 2.11270 2.05629 2.11382 2.10460 2.04910 2.12943 -0.58495 1.58477 -2.87484 -0.70513 1.44110 -2.67237 -2.79809 0.35819 -0.45716 2.69912 1.41837 -1.70854 0.30304 2.47905 -2.01138 0.16463 2.22372 -1.88346 -0.07836 3.09290 2.23836 -0.87356 -2.00773 1.16354 -1.95150 2.00710 1.03839 -1.28619 -3.13135 0.02690 0.15599 -2.96894 0.05837 -3.09911 -3.09902 0.02669 3.09488 -0.05538 -0.03163 3.10129 -3.09734 0.05277 0.01587 -3.11721 -0.05767 3.11390 3.11490 0.00329 3.11950 -0.01138 -0.00639 -3.13726 -3.12047 0.00990 -0.00792 3.12246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000015 0.004098 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.465951e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 2 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 16 4 5 9 12 6 7 10 13 11 14 20 21 22 23 24 25 26 14 15 15 16 17 18 17 19 1.8114 1.6224 1.6437 1.8333 1.8696 1.6292 1.6224 1.8315 1.8809 1.4084 1.3809 1.0368 1.0336 1.034 1.0333 1.0323 1.025 1.0244 1.4328 1.3998 1.4013 1.4118 1.4297 1.0982 1.3963 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 9 6 6 6 7 7 10 11 11 14 2 2 21 3 3 23 8 8 25 2 2 14 3 3 15 8 8 12 12 12 13 1 1 13 14 14 16 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 9 12 9 12 12 7 10 13 10 13 13 14 20 20 21 22 22 23 24 24 25 26 26 14 15 15 15 16 16 12 17 17 13 18 18 13 17 17 16 19 19 121.1227 112.0909 108.8575 102.2275 109.0829 101.6297 121.5303 105.822 105.158 109.4985 110.3805 102.7852 119.9711 121.7287 117.7491 110.3729 108.0119 113.2539 107.8834 109.165 114.216 113.7127 113.3248 114.6202 120.8065 115.9222 123.2657 115.5455 124.2275 120.2053 122.3191 121.2939 116.381 118.4294 121.6546 119.9141 121.05 117.8197 121.109 120.587 117.403 122.0071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 4 4 5 5 12 12 4 4 5 5 9 9 6 6 7 7 13 13 6 6 7 7 10 10 14 14 20 20 11 11 20 20 2 2 15 15 2 2 14 14 3 3 16 16 3 3 15 15 8 8 12 12 1 1 13 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 21 22 21 22 21 22 14 15 14 15 14 15 23 24 23 24 23 24 15 16 15 16 15 16 25 26 25 26 12 17 12 17 8 17 8 17 13 18 13 18 12 18 12 18 1 17 1 17 16 19 16 19 14 19 14 -33.5824 90.7228 -164.7853 -40.4801 82.5003 -153.1945 -160.3274 20.5045 -26.2119 154.62 81.246 -97.922 17.314 141.9552 -115.2921 9.3492 127.3734 -107.9853 -4.5091 177.1913 128.2272 -50.0724 -115.0657 66.6347 -111.8456 114.9264 59.4479 -73.7801 -179.4056 1.518 8.9595 -170.1169 3.3201 -177.5609 -177.5748 1.5442 177.3143 -3.1812 -1.8311 177.6734 -177.4594 3.0272 0.9139 -178.5995 -3.29 178.4261 178.4852 0.2013 178.7654 -0.6274 -0.3633 -179.7562 -178.8076 0.5568 -0.47 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.6715999999999 AuxInfo=1/0/N:17,15,16,14,13,12,1,11,10,9,8,6,7,4,5,3,2/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1,15.1/rA:26ClSSO1O1O1O1NNNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s3;s3;;s2;s3;s8;s2;s3;s8s12;s12s13;s1s13;s14s16;s15;s17;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.267381 0.000000 3.234542 5.396660 0.000000 6.852882 1.454667 5.319993 0.000000 6.875180 1.454577 6.523853 2.519386 0.000000 4.586117 5.311988 1.454133 4.975192 6.625065 0.000000 2.697079 6.526411 1.454264 6.634481 7.582802 2.519468 0.000000 5.097375 3.048023 5.953853 4.384256 2.631195 6.530539 6.580947 0.000000 6.797053 1.707664 5.915182 2.577881 2.576209 5.620971 6.885368 3.655896 0.000000 3.804373 5.913163 1.707464 5.626679 6.880886 2.577886 2.576254 6.492307 6.822903 0.000000 5.264904 4.395478 6.773776 5.754889 3.866887 7.501027 7.160715 1.374150 4.782878 7.348386 0.000000 4.516389 1.751081 4.010624 2.602646 2.604617 4.291302 4.989736 2.443954 2.665481 4.628162 3.694762 0.000000 2.732632 4.015941 1.752430 4.306266 4.990174 2.602544 2.604659 4.201962 4.634996 2.665477 5.049089 2.415916 0.000000 3.989219 2.748468 4.541405 3.863176 2.989531 5.158066 5.209091 1.412460 3.471708 5.140638 2.433619 1.394832 2.789660 0.000000 4.021792 2.711659 2.703412 2.929769 3.842706 2.915285 3.836967 3.715360 3.437989 3.429190 4.841182 1.394851 1.394860 2.415959 0.000000 1.727170 4.540517 2.758607 5.166713 5.201543 3.868240 3.003478 3.698561 5.141200 3.480032 4.214893 2.789741 1.394819 2.416015 2.416004 0.000000 2.684415 4.040981 4.048034 4.988515 4.367363 4.987941 4.381313 2.418351 4.660114 4.665993 2.824809 2.416005 2.415895 1.394942 2.789750 1.394847 0.000000 4.887679 2.838238 2.827796 2.536575 4.157043 2.518566 4.148367 4.593506 3.487885 3.475948 5.801268 2.152890 2.155554 3.399463 1.086214 3.401174 3.875962 0.000000 2.791167 4.917353 4.899281 5.963852 5.014851 5.946909 4.997394 2.662049 5.474352 5.450657 2.510099 3.410333 3.392190 2.169420 3.876990 2.140853 1.087477 4.963192 0.000000 6.005793 2.597813 6.503526 3.989650 1.871228 6.897758 7.261651 1.011243 3.144859 7.041981 2.040520 2.637994 4.780578 2.095455 4.023768 4.504082 3.324920 4.731306 3.665759 0.000000 7.316835 2.366709 6.024553 2.699469 3.407634 5.483057 7.036978 4.651290 1.027287 6.990661 5.781424 3.334074 4.989071 4.320067 3.772216 5.695480 5.415215 3.542955 6.293073 4.166907 0.000000 7.328863 2.366649 6.783489 3.409688 2.697178 6.567067 7.661843 3.635858 1.027314 7.717588 4.582246 3.333730 5.405178 3.815519 4.294463 5.715010 5.033121 4.467199 5.697239 2.978832 1.721859 0.000000 4.813480 6.017728 2.366550 5.483478 7.028138 2.699821 3.408055 7.008457 6.986432 1.027319 7.980753 4.976876 3.333859 5.689421 3.760577 4.326017 5.416842 3.527532 6.269131 7.446610 7.054999 7.934359 0.000000 3.709601 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163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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|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|V|V|V|V|V|V|V|V|V|V -100.71991 -88.36165 -88.34176 -18.78032 -18.77423 -18.75678 -18.75294 -14.06000 -14.04510 -14.03736 -14.01863 -9.99323 -9.99250 -9.95661 -9.95355 -9.95120 -9.93096 -9.20100 -7.96163 -7.94169 -7.02681 -7.01316 -7.01142 -5.98164 -5.97915 -5.97671 -5.96152 -5.95920 -5.95699 -1.11729 -1.09542 -0.99483 -0.97149 -0.95752 -0.86524 -0.85844 -0.84147 -0.81975 -0.77370 -0.73819 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97496 1.00881 1.09770 0.91531 1.79191 1.79472 1.80178 0.22747 0.22750 0.22741 0.79380 0.82721 0.91093 0.67587 0.73930 0.94041 0.74090 1.22758 0.97496 1.00642 1.14949 0.41617 1.80064 1.80099 1.79717 0.20773 0.20725 0.20909 0.75936 0.76552 0.71205 0.37031 0.29491 0.44087 0.74090 1.22758 0.97488 1.00647 1.15243 0.40104 1.80054 1.80097 1.79729 0.20801 0.20702 0.20908 0.75773 0.76559 0.71318 0.43173 0.23791 0.44589 1.13256 0.85901 0.96105 1.01963 1.20870 1.01713 1.17582 0.44158 0.30261 0.41756 1.13251 0.85909 0.95316 1.02142 1.08074 1.17881 1.16187 0.34709 0.41654 0.42211 1.13255 0.85904 0.95864 1.01499 1.24063 0.99877 1.16784 0.46781 0.29363 0.41788 1.13257 0.85899 0.96109 1.01792 1.12832 1.11197 1.16192 0.38390 0.36609 0.41465 1.15904 0.83124 0.81723 0.73174 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0.6708 3.9544 -4.6119 0.6575 10.9658 -30.8279 0.6708 -132.5052 -31.3872 0.1277 -49.2207 -40.5021 -12.0933 -19.5011 9.1732 16.5578 -30.7465 -4449.2997 -2125.4594 -386.5076 333.4402 -404.1950 182.1082 12.5170 -43.0716 6.2972 -993.7194 -730.7354 -372.2839 3.8069 -105.2248 43.9827 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 0 291.6715999999999 AuxInfo=1/0/N:17,15,16,14,13,12,1,11,10,9,8,6,7,4,5,3,2/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1,15.1/rA:26ClSSO1O1O1O1NNNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s3;s3;;s2;s3;s8;s2;s3;s8s12;s12s13;s1s13;s14s16;s15;s17;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.457149 0.000000 3.405225 5.532826 0.000000 7.120238 1.622402 5.426257 0.000000 7.212879 1.643658 6.856265 2.844373 0.000000 4.970149 5.258073 1.629206 4.699553 6.730865 0.000000 3.334151 6.625347 1.622377 6.692896 7.962799 2.837414 0.000000 5.200094 3.160273 6.112095 4.663076 2.804375 6.661972 6.871411 0.000000 7.032809 1.833316 6.199725 2.868872 2.709072 5.963854 6.937925 3.702302 0.000000 3.497319 6.538162 1.831471 6.364866 7.638894 2.763274 2.823110 6.805947 7.545096 0.000000 5.326992 4.563320 6.948560 6.067520 4.032678 7.723304 7.533462 1.408398 4.940746 7.497242 0.000000 4.589143 1.869622 4.105731 2.844026 2.864692 4.318095 5.124326 2.464915 2.870270 5.055244 3.746344 0.000000 2.812871 4.099368 1.880921 4.446320 5.240331 2.791908 2.880174 4.234070 4.845861 2.901175 5.089540 2.406423 0.000000 4.103636 2.879661 4.731685 4.148906 3.219000 5.341238 5.525130 1.380950 3.592374 5.484487 2.415333 1.432843 2.853354 0.000000 4.115989 2.782636 2.788335 3.058909 4.079877 2.929586 3.949026 3.754826 3.682593 3.880334 4.907677 1.399801 1.401324 2.492552 0.000000 1.811369 4.645782 2.918618 5.366874 5.456670 4.137460 3.448834 3.720091 5.301408 3.519561 4.223568 2.778100 1.411795 2.454677 2.438754 0.000000 2.755272 4.181314 4.212911 5.257126 4.632974 5.225295 4.771900 2.449933 4.797443 4.791911 2.827351 2.432614 2.445384 1.429711 2.838279 1.396320 0.000000 4.981516 2.892362 2.859716 2.577443 4.378103 2.368367 4.137314 4.648413 3.793810 4.020186 5.889539 2.186113 2.169053 3.489491 1.098228 3.433484 3.936261 0.000000 2.900454 5.039652 5.099759 6.231858 5.235218 6.237041 5.480691 2.658095 5.555227 5.514440 2.445720 3.417283 3.445742 2.162095 3.930301 2.181644 1.092288 5.028212 0.000000 6.114377 2.670670 6.637964 4.203153 1.898500 6.962521 7.518073 1.036805 3.283396 7.368090 2.143459 2.651159 4.800729 2.077320 4.042883 4.525679 3.366916 4.761497 3.679962 0.000000 7.121822 2.397646 5.893319 2.937721 3.602927 5.507549 6.545460 4.511382 1.033594 7.383881 5.750216 3.230194 4.799705 4.149806 3.664664 5.447938 5.189658 3.564795 6.031356 4.214393 0.000000 7.986281 2.366992 7.209803 3.301440 2.720336 6.907083 7.970449 4.166428 1.034037 8.515354 5.329189 3.733041 5.839279 4.339210 4.641428 6.247874 5.627186 4.705814 6.302680 3.544321 1.726693 0.000000 4.529826 6.874151 2.363093 6.457762 8.018412 2.684101 3.439264 7.499901 7.959561 1.033281 8.286669 5.586960 3.619486 6.190513 4.350774 4.429198 5.651944 4.246152 6.430448 7.964482 7.741096 8.900922 0.000000 3.255857 7.364121 2.379322 7.305512 8.430905 3.556814 2.775085 7.322705 8.273579 1.032269 7.864571 5.766239 3.479989 6.015794 4.647893 3.799260 5.116009 4.897571 5.690419 7.982939 8.112362 9.265285 1.734433 0.000000 5.813555 5.062259 7.527743 6.493956 4.289425 8.294090 8.214662 2.048273 5.662908 7.871796 1.025036 4.346767 5.684826 3.074080 5.503630 4.805112 3.444232 6.462089 2.984603 2.532665 6.524022 5.973014 8.629620 8.242650 0.000000 5.892737 5.011232 7.568436 6.592730 4.462059 8.344695 8.008818 2.043414 5.031531 8.263414 1.024418 4.349911 5.729718 3.087716 5.530916 4.858388 3.490826 6.491448 3.048224 2.601012 5.844061 5.326184 9.079084 8.595589 1.724834 0.000000 0.4934191 0.2316620 0.1717064 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= 205 205 205 205 205 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43159 LenC2= 7445 LenP2D= 23064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.55D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2007.58777085603 -2007.50536124335 0.082409612679 -2008.15566369980 -0.650302456448 -2008.31412783164 -0.158464131849 -2008.44528047027 -0.131152638626 -2008.45113187807 -0.005851407802 -2008.45336629962 -0.002234421551 -2008.45366559047 -0.000299290843 -2008.45371341879 -0.000047828327 -2008.45371603055 -0.000002611756 -2008.45375285710 -0.000036826552 -2008.45375284918 0.000000007924 -2008.45375307029 -0.000000221115 -2008.45375331739 -0.000000247102 -2008.45375335284 -0.000000035450 -2008.45375335309 -0.000000000250 -2008.45375335334 -0.000000000249 -2008.45375335330 0.000000000045 -2008.45375335326 0.000000000035 -2008.45375335 19 2.004981628554e+03 -8.276562968759e+03 2.497618110230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01739627e+00 -1.00809972e+00 4.03429020e-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 17 16 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.020999682 -0.036165523 -0.003513801 0.067281856 -0.033200455 0.090722165 -0.053009762 -0.028913434 -0.089482285 0.051884589 0.150417053 -0.056795104 -0.143337292 -0.078484319 -0.069002176 -0.017513918 0.161502244 0.062508429 0.113631360 -0.101858611 0.068169940 0.025983968 0.034289863 -0.000562930 -0.021183813 0.010527292 0.046149978 0.020388084 0.009193921 -0.046593569 -0.005881234 -0.029576650 0.008834930 0.039736624 -0.008396884 -0.002537629 -0.034777778 -0.005920919 0.002491073 -0.045262957 -0.034305106 -0.004699455 -0.003763489 0.001139861 -0.001417925 -0.026893476 0.005981594 -0.002250397 0.020363972 -0.009531598 0.001716489 0.001800086 0.006789767 0.000091347 -0.005883598 -0.002301393 -0.000079642 -0.006378686 0.013873690 -0.007811347 0.003486804 -0.002180844 -0.003873548 0.002373570 -0.000532429 -0.003199355 -0.003521682 -0.001486574 0.003936553 -0.003348515 -0.001671347 0.004449312 -0.001396155 -0.008928394 -0.013804241 0.004221759 -0.010260805 0.016553188 0.161502244 0.045618758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2008.60022481637 -2008.60025565543 -0.000030839060 -2008.60024321732 0.000012438106 -2008.60025687923 -0.000013661910 -2008.60025725159 -0.000000372357 -2008.60025732888 -0.000000077288 -2008.60025733915 -0.000000010269 -2008.60025733933 -0.000000000182 -2008.60025733947 -0.000000000144 -2008.60025733947 0.000000000007 -2008.60025733950 -0.000000000030 -2008.60025734 11 2.001952289751e+03 -8.110930294506e+03 2.417243513043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 V V V V V V V V V V -100.731264 -88.334462 -88.321539 -18.790660 -18.788737 -18.774402 -18.774058 -14.073603 -14.051886 -14.048383 -14.038623 -10.009894 -10.007114 -9.982571 -9.976321 -9.964227 -9.945363 -9.210171 -7.924895 -7.911800 -7.036314 -7.022090 -7.021541 -5.944486 -5.943404 -5.942131 -5.931247 -5.930396 -5.929138 -1.004191 -0.990995 -0.943911 -0.906313 -0.892007 -0.851570 -0.840978 -0.828023 -0.809322 -0.774485 -0.729533 -0.715932 -0.659508 -0.637704 -0.596808 -0.576325 -0.526454 -0.522553 -0.499387 -0.498413 -0.493983 -0.487449 -0.476125 -0.463028 -0.455439 -0.449455 -0.428808 -0.418816 -0.406176 -0.402100 -0.393354 -0.371514 -0.340413 -0.308862 -0.298408 -0.294046 -0.283042 -0.279016 -0.271289 -0.268781 -0.262398 -0.259551 -0.252679 -0.250739 -0.247200 -0.242187 -0.236328 -0.219335 -0.108969 -0.098683 -0.093763 -0.081277 -0.050547 -0.045197 -0.031386 -0.025989 -0.014061 0.007931 0.010108 0.028526 0.038097 0.055066 0.069431 0.086944 0.100330 0.114435 0.119366 0.132320 0.141986 0.161977 0.182337 0.190379 0.217809 0.238535 0.244523 0.271823 0.291680 0.302951 0.314807 0.324028 0.327872 0.335408 0.341372 0.354372 0.361802 0.369631 0.375522 0.379292 0.397326 0.401024 0.421021 0.424626 0.432757 0.436857 0.449483 0.457797 0.473085 0.486470 0.496848 0.505292 0.508592 0.522475 0.539774 0.545120 0.552250 0.565907 0.577301 0.592673 0.596001 0.608043 0.626763 0.646854 0.664771 0.675006 0.680355 0.697584 0.707684 0.715129 0.720933 0.745819 0.764468 0.779643 0.785941 0.810826 0.823032 0.829632 0.846145 0.862149 0.870721 0.888815 0.889657 0.899502 0.913058 0.921459 0.932950 0.946000 0.953945 0.977805 0.997680 1.042956 1.059262 1.094744 1.096136 1.125617 1.146560 1.190774 1.257994 1.287879 1.350899 1.399162 1.404069 1.452358 1.521648 1.563181 5.013247 5.034901 5.043893 5.049082 5.074864 5.103163 5.862314 5.886564 5.904406 7.309296 7.393879 8.825580 22.225476 22.507348 22.571860 22.642224 22.669336 22.753065 31.357776 31.371653 31.383247 31.476810 41.407635 41.419312 41.425734 41.444829 191.543939 191.645689 217.727479 137.016824 121.098415 121.098483 29.118393 29.118959 29.118767 29.118672 22.047068 22.047412 22.050769 22.047440 15.955877 15.955742 15.952496 15.952597 15.953340 15.953323 21.398282 18.408244 18.408480 20.478727 20.497835 20.498107 17.470894 17.476415 17.477531 17.471137 17.476572 17.477874 2.540823 2.555763 1.976914 2.827797 2.843766 1.830534 2.091855 2.080250 2.281092 1.990168 2.211054 1.919633 2.579690 2.457868 1.617288 2.023946 1.555357 1.667830 1.537364 1.417578 1.667134 1.517582 2.053622 1.863447 2.033302 2.171182 1.297519 2.413509 2.116902 2.260949 1.426756 1.766565 1.563530 1.493817 2.362926 1.974707 2.001818 2.069094 2.164581 2.193769 2.025259 2.188931 2.203154 2.055976 2.154212 2.178876 1.906280 1.699501 3.202580 2.155979 3.231995 1.880845 2.683913 2.828707 2.826084 2.820723 2.901923 2.941928 2.800055 1.640584 1.280069 1.316060 2.043658 2.299751 1.341449 1.329933 1.440703 1.621728 1.601602 1.869148 1.909052 1.380507 1.289735 1.597382 1.673444 1.728528 1.497953 1.707624 1.752249 2.099696 2.294271 1.586561 1.925333 1.764950 1.918491 2.494862 1.944652 2.044541 2.069710 2.246923 2.171815 2.217664 2.136701 2.207434 2.282563 2.284616 2.476457 2.164540 2.094635 2.252086 2.295264 2.384727 2.857916 2.575835 2.422409 2.383565 2.953855 2.822593 2.110861 2.307358 2.306397 2.483100 2.691812 2.412509 2.692091 2.643049 2.605378 2.634251 2.756990 2.686872 2.622175 2.544886 2.516322 2.818841 2.607180 2.773028 2.838601 2.798887 2.924913 3.101472 3.098326 3.011366 2.775556 2.825607 2.720520 3.059209 3.035960 2.985306 3.105791 3.268729 3.344320 3.379447 3.432432 3.345354 3.558047 3.314713 3.204848 3.322466 3.333032 4.638403 4.690298 4.025961 4.758362 4.708499 13.824126 13.844387 13.845051 13.874557 13.884571 13.872733 16.511284 16.576100 16.511543 29.721677 29.783351 34.867990 57.408581 57.409695 57.409420 57.396101 57.400276 57.387282 80.077781 80.077928 80.081443 80.060573 105.855511 105.855877 105.853261 105.852226 495.336126 495.447440 561.970468 2.001952289751D+03 PT3914.100S 2017-07-27T14:04:32.000+02:00 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 Cl S S O O O O N N N N C C C C C C H H H H H H H H H 0.077082 1.118580 1.121748 -0.535656 -0.573350 -0.551768 -0.537425 -0.422003 -0.811158 -0.816149 -0.512939 -0.330215 -0.027982 0.537646 -0.197936 -0.210891 -0.290085 0.313923 0.318520 0.326273 0.367003 0.348083 0.356307 0.358474 0.297305 0.276613 0.00000 -18.77440 -18.77406 -14.07360 -14.05189 -14.04838 -14.03862 -10.00989 -10.00711 -9.98257 -9.97632 -9.96423 -9.94536 -9.21017 -7.92490 -7.91180 -7.03631 -7.02209 -7.02154 -5.94449 -5.94340 -5.94213 -5.93125 -5.93040 -5.92914 -1.00419 -0.99099 -0.94391 -0.90631 -0.89201 -0.85157 -0.84098 -0.82802 -0.80932 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97500 1.00961 1.09498 0.92584 1.78995 1.79476 1.80245 0.22810 0.22776 0.22749 0.76262 0.82364 0.91769 0.70005 0.79124 0.95852 0.74104 1.22737 0.97791 1.00505 1.14146 0.59576 1.79764 1.79746 1.79538 0.20858 0.20827 0.21012 0.71191 0.71328 0.67146 0.41779 0.37214 0.47162 0.74104 1.22738 0.97778 1.00512 1.14354 0.59315 1.79756 1.79731 1.79565 0.20920 0.20826 0.20950 0.70542 0.71146 0.68073 0.46616 0.35700 0.42939 1.13289 0.85885 0.98402 1.01272 1.18550 0.89832 1.17176 0.46950 0.32278 0.46022 1.13283 0.85895 0.97468 1.01526 0.95299 1.13587 1.18294 0.36796 0.44716 0.48562 1.13286 0.85888 0.98028 1.01154 1.21679 0.82458 1.22262 0.49475 0.29147 0.50834 1.13289 0.85887 0.98225 1.01466 1.09443 1.16297 0.99814 0.42776 0.46937 0.36798 1.15907 0.83126 0.81559 0.73763 0.98917 0.89028 1.22333 0.18429 0.11423 0.46898 1.15965 0.83076 0.85793 0.86284 0.97266 1.16759 0.83969 0.23957 0.53445 0.23713 1.15963 0.83079 0.85648 0.85946 1.08765 1.00500 0.89237 0.43111 0.28743 0.29907 1.15925 0.83130 0.83263 0.76013 1.24615 0.84774 0.97905 0.54095 0.16870 0.19958 1.17431 0.81388 0.73184 0.63457 0.83539 0.85443 0.91654 0.05602 -0.00416 0.27696 1.17433 0.81389 0.73573 0.59276 0.81362 0.89285 0.89417 -0.01945 -0.12183 0.24362 1.17444 0.81390 0.77508 0.30991 0.87784 0.90881 0.77273 -0.08725 -0.23407 0.16591 1.17437 0.81394 0.75373 0.57748 0.89075 0.99120 0.73813 -0.14107 0.23046 0.19792 1.17447 0.81387 0.74342 0.72047 0.85013 0.87585 0.81281 -0.01984 -0.12307 0.23176 1.17429 0.81405 0.74998 0.52737 0.87357 0.95975 0.80823 -0.03976 0.20175 0.23079 0.49338 0.16288 0.50031 0.18048 0.46821 0.17243 0.48615 0.18291 0.48454 0.16967 0.48385 0.17054 0.48543 0.17910 0.49566 0.19387 0.49566 0.19112 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 Cl S S O O O O N N N N C C C C C C H H H H H H H H H 0.002449 0.935788 0.944358 -0.496550 -0.554255 -0.542124 -0.509318 -0.413835 -0.702271 -0.708994 -0.565479 -0.289789 -0.019710 0.522706 -0.226916 -0.079871 -0.300005 0.343746 0.319208 0.359361 0.330949 0.345795 0.345603 0.335472 0.310472 0.313211 0.00000 -1.44631281e+00 -1.85065162e+00 1.58913768e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6762 -4.7039 0.4039 5.9836 -115.4446 -122.3350 -119.6415 8.7032 -24.2924 7.5996 3.6958 -3.1947 -0.5012 8.7032 -24.2924 7.5996 -40.0436 -108.5840 3.1509 -66.9267 -59.5444 -30.0287 -25.0522 7.7252 19.8029 -40.1014 -4664.3215 -2280.5944 -453.3974 221.8214 -312.2727 219.4912 25.6766 115.4159 -10.0779 -1050.6921 -811.1057 -384.3218 35.0211 -25.4832 37.8201 0 -2008.6002573 8.576E-9 2.32E-5 2.7477454,-2.3751511,-0.3725943,6.4705867,-18.0608005,5.6501148 C01 [X(C6H9Cl1N4O4S2)] -1.4463128 -1.8506516 0.1589138 @ 0.000019796 -0.000025047 -0.000004769 0.000013545 0.000002753 -0.000049694 0.000004741 0.000020230 -0.000048024 0.000011993 0.000007542 0.000018751 -0.000005907 0.000003694 0.000014423 -0.000008774 -0.000018337 -0.000010760 0.000043142 -0.000016922 0.000053011 0.000018525 0.000018217 -0.000040843 0.000002962 0.000020669 0.000044931 0.000013754 0.000033257 0.000005316 0.000051079 -0.000029850 0.000016692 0.000028899 -0.000009103 -0.000028714 -0.000022757 -0.000045795 -0.000003106 -0.000041604 -0.000012647 0.000034796 -0.000023816 0.000053318 0.000008128 -0.000033880 0.000039034 -0.000008217 0.000008456 -0.000037302 -0.000002096 0.000012792 -0.000007783 0.000003041 -0.000000052 0.000004569 0.000002891 -0.000021891 0.000020161 0.000008058 -0.000002305 0.000006369 -0.000000723 -0.000005163 -0.000004291 -0.000012859 0.000007603 -0.000007387 0.000014558 -0.000024550 -0.000021151 -0.000006477 -0.000017009 0.000004832 -0.000010384 -0.000029582 0.000000968 0.000002071 291.6715999999999 AuxInfo=1/0/N:17,15,16,14,13,12,1,11,10,9,8,6,7,4,5,3,2/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1,15.1/rA:26ClSSO1O1O1O1NNNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s3;s3;;s2;s3;s8;s2;s3;s8s12;s12s13;s1s13;s14s16;s15;s17;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000101820 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H9ClN4O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.6715999999999 0 1 AuxInfo=1/0/N:17,15,16,14,13,12,1,11,10,9,8,6,7,4,5,3,2/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1,15.1/rA:26ClSSO1O1O1O1NNNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s3;s3;;s2;s3;s8;s2;s3;s8s12;s12s13;s1s13;s14s16;s15;s17;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13921.inp" -scrdir="/scratch/" chk=000101820-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 000101820 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 35 32 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000040 0.027331 0.007303 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.894414e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1683.1342433412 212 480 212 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.6715999999999 AuxInfo=1/0/N:17,15,16,14,13,12,1,11,10,9,8,6,7,4,5,3,2/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1,15.1/rA:26ClSSO1O1O1O1NNNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s3;s3;;s2;s3;s8;s2;s3;s8s12;s12s13;s1s13;s14s16;s15;s17;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.457149 0.000000 3.405224 5.532825 0.000000 7.120238 1.622402 5.426257 0.000000 7.212879 1.643658 6.856265 2.844373 0.000000 4.970148 5.258074 1.629206 4.699554 6.730866 0.000000 3.334151 6.625348 1.622377 6.692897 7.962800 2.837415 0.000000 5.200095 3.160272 6.112095 4.663076 2.804374 6.661973 6.871412 0.000000 7.032810 1.833317 6.199726 2.868872 2.709072 5.963855 6.937926 3.702303 0.000000 3.497319 6.538162 1.831471 6.364866 7.638894 2.763273 2.823110 6.805947 7.545096 0.000000 5.326992 4.563320 6.948560 6.067520 4.032677 7.723304 7.533463 1.408398 4.940746 7.497243 0.000000 4.589143 1.869622 4.105731 2.844025 2.864692 4.318095 5.124327 2.464915 2.870271 5.055245 3.746344 0.000000 2.812871 4.099368 1.880920 4.446319 5.240331 2.791908 2.880175 4.234071 4.845861 2.901175 5.089541 2.406423 0.000000 4.103635 2.879661 4.731684 4.148907 3.219000 5.341238 5.525130 1.380950 3.592375 5.484487 2.415333 1.432843 2.853354 0.000000 4.115988 2.782637 2.788334 3.058909 4.079877 2.929586 3.949027 3.754827 3.682594 3.880333 4.907677 1.399802 1.401323 2.492553 0.000000 1.811369 4.645782 2.918617 5.366874 5.456670 4.137459 3.448834 3.720091 5.301408 3.519562 4.223568 2.778100 1.411795 2.454676 2.438753 0.000000 2.755272 4.181314 4.212911 5.257125 4.632974 5.225295 4.771900 2.449933 4.797443 4.791911 2.827351 2.432613 2.445384 1.429710 2.838278 1.396320 0.000000 4.981516 2.892362 2.859716 2.577443 4.378104 2.368367 4.137315 4.648414 3.793810 4.020186 5.889539 2.186114 2.169053 3.489492 1.098229 3.433484 3.936261 0.000000 2.900455 5.039653 5.099759 6.231858 5.235218 6.237041 5.480691 2.658095 5.555227 5.514440 2.445720 3.417283 3.445743 2.162095 3.930302 2.181644 1.092288 5.028213 0.000000 6.114377 2.670670 6.637964 4.203152 1.898500 6.962521 7.518074 1.036805 3.283396 7.368090 2.143459 2.651158 4.800729 2.077320 4.042883 4.525679 3.366916 4.761498 3.679963 0.000000 7.121822 2.397645 5.893319 2.937721 3.602927 5.507550 6.545460 4.511381 1.033593 7.383881 5.750215 3.230194 4.799705 4.149806 3.664664 5.447937 5.189657 3.564795 6.031356 4.214393 0.000000 7.986281 2.366991 7.209803 3.301439 2.720336 6.907083 7.970449 4.166428 1.034037 8.515353 5.329188 3.733040 5.839278 4.339210 4.641428 6.247873 5.627185 4.705813 6.302679 3.544320 1.726692 0.000000 4.529826 6.874150 2.363093 6.457762 8.018413 2.684100 3.439264 7.499902 7.959561 1.033281 8.286669 5.586960 3.619485 6.190512 4.350774 4.429198 5.651944 4.246152 6.430448 7.964482 7.741095 8.900921 0.000000 3.255857 7.364120 2.379321 7.305511 8.430904 3.556813 2.775086 7.322705 8.273579 1.032268 7.864571 5.766239 3.479988 6.015793 4.647892 3.799260 5.116009 4.897571 5.690419 7.982938 8.112362 9.265284 1.734433 0.000000 5.813555 5.062259 7.527742 6.493955 4.289425 8.294089 8.214661 2.048273 5.662908 7.871795 1.025036 4.346767 5.684826 3.074079 5.503629 4.805111 3.444232 6.462089 2.984602 2.532666 6.524021 5.973013 8.629620 8.242649 0.000000 5.892738 5.011231 7.568436 6.592730 4.462058 8.344695 8.008819 2.043414 5.031531 8.263414 1.024418 4.349911 5.729718 3.087716 5.530916 4.858388 3.490826 6.491448 3.048224 2.601012 5.844061 5.326183 9.079084 8.595589 1.724833 0.000000 C6H9ClN4O4S2 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 0 291.6715999999999 AuxInfo=1/0/N:17,15,16,14,13,12,1,11,10,9,8,6,7,4,5,3,2/E:(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1,14.1,15.1/rA:26ClSSO1O1O1O1NNNNC3C3C3C3C3C3HHHHHHHHH/rB:;;s2;s2;s3;s3;;s2;s3;s8;s2;s3;s8s12;s12s13;s1s13;s14s16;s15;s17;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4934192 0.2316620 0.1717064 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= 8778 NPrTT= 43159 LenC2= 7445 LenP2D= 23064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.55D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2007.64361136777 -2006.69623026984 0.947381097926 -2007.40706466101 -0.710834391166 -2006.40402074900 1.003043912005 -2008.39551192860 -1.991491179602 -2008.25080145718 0.144710471423 -2008.46039695698 -0.209595499794 -2008.59684897243 -0.136452015451 -2008.59604544968 0.000803522747 -2008.59991563240 -0.003870182726 -2008.60001301624 -0.000097383840 -2008.60011681440 -0.000103798155 -2008.60012480901 -0.000007994612 -2008.60019450363 -0.000069694623 -2008.60019438766 0.000000115977 -2008.60019449749 -0.000000109830 -2008.60019480622 -0.000000308733 -2008.60019490817 -0.000000101946 -2008.60019491273 -0.000000004561 -2008.60019491314 -0.000000000415 -2008.60019491327 -0.000000000126 -2008.60019491326 0.000000000012 -2008.60019491322 0.000000000035 -2008.60019491320 0.000000000020 -2008.60019491 24 2.001952564154e+03 -8.110930909921e+03 2.417243907512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 939524096 MDV= 684473444 LenX= 684473444 LenY= 684428059 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734022. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.28D-14 1.23D-09 XBig12= 5.52D+02 1.35D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.28D-14 1.23D-09 XBig12= 3.07D+02 2.67D+00. 78 vectors produced by pass 2 Test12= 1.28D-14 1.23D-09 XBig12= 9.52D-01 1.35D-01. 78 vectors produced by pass 3 Test12= 1.28D-14 1.23D-09 XBig12= 1.02D-03 3.10D-03. 73 vectors produced by pass 4 Test12= 1.28D-14 1.23D-09 XBig12= 5.60D-07 8.41D-05. 18 vectors produced by pass 5 Test12= 1.28D-14 1.23D-09 XBig12= 6.68D-11 9.95D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.23D-09 XBig12= 1.05D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 406 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.545 5.344 185.179 2.468 1.829 110.293 460.323 20.624 431.675 -26.982 25.001 247.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1571.600S 2017-07-27T14:11:27.000+02:00 -100.73125 -88.33446 -88.32153 -18.79067 -18.78873 -18.77440 -18.77404 -14.07361 -14.05189 -14.04838 -14.03861 -10.00989 -10.00711 -9.98256 -9.97631 -9.96422 -9.94536 -9.21016 -7.92490 -7.91179 -7.03631 -7.02208 -7.02153 -5.94449 -5.94341 -5.94213 -5.93124 -5.93039 -5.92913 -1.00419 -0.99099 -0.94391 -0.90632 -0.89200 -0.85157 -0.84098 -0.82802 -0.80932 -0.77448 -0.72953 -0.71593 -0.65951 -0.63770 -0.59681 -0.57632 -0.52645 -0.52255 -0.49939 -0.49841 -0.49398 -0.48744 -0.47613 -0.46302 -0.45544 -0.44945 -0.42881 -0.41882 -0.40617 -0.40210 -0.39335 -0.37151 -0.34041 -0.30886 -0.29840 -0.29405 -0.28304 -0.27901 -0.27129 -0.26879 -0.26240 -0.25955 -0.25267 -0.25074 -0.24719 -0.24218 -0.23633 -0.21933 -0.10897 -0.09867 -0.09376 -0.08128 -0.05054 -0.04519 -0.03139 -0.02598 -0.01406 0.00793 0.01012 0.02852 0.03808 0.05508 0.06943 0.08694 0.10032 0.11444 0.11937 0.13232 0.14199 0.16198 0.18237 0.19040 0.21774 0.23863 0.24453 0.27186 0.29165 0.30298 0.31482 0.32403 0.32787 0.33543 0.34138 0.35437 0.36177 0.36965 0.37553 0.37929 0.39734 0.40103 0.42101 0.42463 0.43275 0.43688 0.44948 0.45781 0.47308 0.48648 0.49686 0.50532 0.50858 0.52247 0.53978 0.54513 0.55226 0.56591 0.57731 0.59268 0.59600 0.60804 0.62677 0.64687 0.66477 0.67501 0.68036 0.69760 0.70771 0.71514 0.72095 0.74582 0.76448 0.77966 0.78594 0.81084 0.82304 0.82963 0.84615 0.86213 0.87076 0.88882 0.88968 0.89951 0.91306 0.92146 0.93295 0.94599 0.95394 0.97784 0.99770 1.04297 1.05924 1.09481 1.09615 1.12558 1.14656 1.19074 1.25799 1.28788 1.35087 1.39915 1.40406 1.45236 1.52164 1.56317 5.01323 5.03491 5.04389 5.04908 5.07486 5.10316 5.86230 5.88659 5.90443 7.30930 7.39388 8.82558 22.22548 22.50735 22.57186 22.64223 22.66934 22.75307 31.35777 31.37167 31.38325 31.47680 41.40763 41.41931 41.42573 41.44484 191.54394 191.64569 217.72749 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 Cl S S O O O O N N N N C C C C C C H H H H H H H H H 0.002428 0.935625 0.944287 -0.496528 -0.554274 -0.542156 -0.509320 -0.413892 -0.702227 -0.708983 -0.565459 -0.289702 -0.019430 0.522549 -0.227151 -0.079751 -0.299881 0.343801 0.319216 0.359383 0.330945 0.345792 0.345590 0.335455 0.310476 0.313206 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 17 Cl S S O O O O N N N N C C C C C C 0.002428 0.935625 0.944287 -0.496528 -0.554274 -0.542156 -0.509320 -0.054509 -0.025489 -0.027938 0.058223 -0.289702 -0.019430 0.522549 0.116650 -0.079751 0.019335 0.00000 1.30495699e+00 1.95676841e+00 1.00149157e-01 2.36544571e+02 5.34408332e+00 1.85178750e+02 2.46819254e+00 1.82894605e+00 1.10293485e+02 -7.4471 -7.0124 -5.3814 -0.0031 -0.0030 -0.0023 38.2125 45.6335 53.5860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.2078 45.6184 53.5817 78.3472 101.5285 115.0399 132.9102 137.9813 152.7291 176.6142 196.5702 198.8627 207.9344 215.1212 237.0652 251.5549 259.1589 285.7230 305.4874 314.8548 323.3332 339.6850 374.1298 397.1590 409.3050 435.2848 448.6014 466.0765 482.6949 501.3975 570.9056 593.7112 648.1640 655.2606 689.7610 741.3327 763.2430 777.5581 785.3344 803.7924 807.4476 890.0529 914.2007 919.4211 920.3395 949.1173 994.0916 1057.9870 1068.4730 1088.1940 1143.9535 1205.6622 1242.9502 1275.4276 1351.5172 1425.2063 1452.9571 1506.3177 1525.7596 1539.1864 1578.6217 1603.9343 1671.4921 3119.6637 3183.7611 3275.1530 3364.4633 3375.2934 3444.5881 3531.4184 3546.4328 3574.5609 8.2694 7.0115 6.2469 4.9462 7.8087 1.7235 2.8780 3.2217 6.8686 5.2433 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