Gaussian 09 GINC-KIMIK2021 CBGUSER 000126227 EM64L-G09RevD.01 1-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 226.12799999999987 0 1 AuxInfo=1/0/N:15,11,12,9,14,10,13,16,17,8,5,4,6,7,2,1,3/CRV:5.3,7.3,8.3,9.3,14.2,17.1/rA:32OOO1NNNN2NCCCCC3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s4;s1s9;s5s9;s2s10;s4s6;s5s13;s12;s3s7s14;s6s7s8;s9;s10;s11;s11;s4;s12;s5;s15;s15;s15;s6;s1;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28404.inp" -scrdir="/scratch/" chk=000126227.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 000126227 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 10 29 12 30 16 9 13 22 11 14 24 13 17 28 16 17 17 31 32 10 11 18 12 19 20 21 15 23 14 16 25 26 27 1.4249 0.9726 1.4262 0.9724 1.2286 1.4619 1.3882 1.0148 1.4547 1.3779 1.0144 1.3749 1.3745 1.0139 1.3859 1.3079 1.3709 1.0142 1.014 1.5226 1.542 1.0965 1.5334 1.0976 1.0968 1.0944 1.5243 1.0946 1.3522 1.5032 1.0952 1.096 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 12 9 9 13 11 11 14 13 13 17 16 17 17 31 4 4 4 10 10 11 1 1 1 9 9 12 5 5 5 9 9 20 2 2 2 10 10 15 4 4 6 5 5 13 12 12 12 25 25 26 3 3 7 6 6 7 1 2 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 29 30 13 22 22 14 24 24 17 28 28 17 31 32 32 10 11 18 11 18 18 9 12 19 12 19 19 9 20 21 20 21 21 10 15 23 15 23 23 6 14 14 13 16 16 25 26 27 26 27 27 7 14 14 7 8 8 107.4319 107.6828 122.7642 119.0897 116.1708 121.6469 119.2164 117.7134 121.4728 116.962 121.5635 119.5959 121.1665 121.4561 117.3774 109.8568 109.9425 105.4476 111.3219 110.6974 109.4101 108.2539 110.5646 105.8649 112.541 110.2159 109.1859 110.0351 108.343 108.8292 110.6748 111.0522 107.8257 109.5258 108.6371 106.2541 112.2406 110.4419 109.5469 123.4731 118.122 118.4033 121.9112 118.5573 119.5291 111.5352 110.0725 112.4177 106.1097 108.9711 107.4603 122.8344 119.5415 117.6238 123.3656 113.8179 122.8164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 29 29 29 30 30 30 13 13 13 22 22 22 9 9 22 22 14 14 14 24 24 24 11 11 24 24 17 17 28 28 13 13 28 28 17 17 16 16 31 31 32 32 4 4 4 11 11 11 18 18 18 4 4 4 10 10 10 18 18 18 1 1 1 9 9 9 19 19 19 2 2 2 10 10 10 23 23 23 4 4 6 6 5 5 13 13 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 12 12 12 9 9 9 9 9 9 13 13 13 13 11 11 11 11 11 11 14 14 14 14 13 13 13 13 17 17 17 17 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 9 12 19 10 15 23 10 11 18 10 11 18 6 14 6 14 9 20 21 9 20 21 13 16 13 16 4 14 4 14 7 8 7 8 3 14 6 8 6 7 6 7 1 12 19 1 12 19 1 12 19 5 20 21 5 20 21 5 20 21 2 15 23 2 15 23 2 15 23 25 26 27 25 26 27 25 26 27 5 16 5 16 3 7 3 7 178.5177 54.8159 -63.3172 -177.8762 59.2071 -58.5758 158.5803 35.7407 -82.1017 -38.0326 -160.8721 81.2854 167.2022 -12.3193 3.3656 -176.1559 34.7028 -86.4169 156.5952 -159.2256 79.6548 -37.3332 -11.3074 168.1219 -177.5796 1.8497 -178.9435 0.5767 0.5897 -179.8901 0.0474 179.9651 -179.4643 0.4535 179.6845 -0.4871 -0.06 -179.9705 -179.9846 -0.0664 0.0857 -179.9961 54.0685 176.573 -61.2854 176.0906 -61.4049 60.7367 -61.9829 60.5215 -177.3368 -43.6419 76.0703 -164.204 -165.6144 -45.9021 73.8235 71.7157 -168.572 -48.8463 -61.1534 59.5998 -177.8404 177.6528 -61.594 60.9659 54.9307 175.6839 -61.7562 64.2146 -53.288 -173.0438 -57.0501 -174.5527 65.6915 179.8849 62.3824 -57.3734 -2.145 178.4311 178.3088 -1.1151 1.4875 -178.3467 -179.0692 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 192 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 32 32 32 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= 44953 LenC2= 7809 LenP2D= 25777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.29D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00259 0.00329 0.00427 0.00455 0.00578 0.00729 0.01237 0.01382 0.01404 0.01567 0.01753 0.01842 0.02039 0.02080 0.02186 0.02315 0.02402 0.03926 0.04019 0.04115 0.04374 0.04713 0.05152 0.05387 0.05498 0.05611 0.05889 0.05918 0.06547 0.07884 0.08168 0.08997 0.09269 0.11979 0.13880 0.14427 0.14787 0.15347 0.15700 0.15870 0.15976 0.16005 0.16226 0.16430 0.17426 0.18268 0.19208 0.19865 0.20353 0.21749 0.22926 0.23659 0.24401 0.24899 0.25051 0.25319 0.27445 0.29847 0.30526 0.31444 0.32805 0.33894 0.34030 0.34061 0.34162 0.34223 0.34277 0.34366 0.34479 0.34643 0.35524 0.39439 0.41143 0.44418 0.44954 0.45174 0.45274 0.45354 0.45741 0.46012 0.46633 0.48222 0.49016 0.50413 0.51373 0.52793 0.53021 0.63849 0.86160 RFO step: Lambda=-6.60712827D-08. 1 2 0.00059254 0.00000020 0.00000069 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.78560 1.87892 2.81092 1.86901 2.41729 2.79162 2.63199 1.93251 2.76149 2.65889 1.93504 2.65881 2.64871 1.93020 2.68520 2.50407 2.63314 1.92401 1.92315 2.90426 2.94440 2.09663 2.92170 2.09990 2.10824 2.08855 2.90338 2.09749 2.62302 2.76985 2.08544 2.09162 2.08822 1.84893 1.91696 2.07511 1.99995 2.13904 2.04937 2.11592 1.98725 2.07739 2.08707 2.10239 2.09435 2.00384 2.13034 2.07004 1.86806 1.90874 1.92057 1.97168 1.90704 1.88775 1.84604 1.91060 1.90416 2.01540 1.90526 1.88041 1.90050 1.97177 1.90661 1.88883 1.90983 1.88561 1.77715 1.93844 1.90343 2.00689 1.90487 1.92625 2.08702 2.12474 2.07119 2.08821 2.08039 2.11458 1.92848 1.93177 1.94249 1.89865 1.89259 1.86809 2.13985 2.10250 2.04064 2.16506 2.02521 2.09258 2.99975 0.81774 -1.23603 3.02694 0.88204 -1.24455 2.78818 0.64664 -1.42463 -0.73376 -2.87529 1.33663 2.97407 -0.19093 0.24455 -2.92045 0.84318 -1.25589 2.92807 -2.85781 1.32630 -0.77293 -0.39127 2.74768 -3.01368 0.12527 -3.12282 0.04146 0.21102 -2.90789 -0.02734 -3.14081 2.92028 -0.19319 -3.08142 0.08159 -0.03714 3.07531 3.10159 -0.01313 -0.46289 2.70558 0.93007 3.04558 -1.11661 3.03192 -1.13575 0.98525 -1.14908 0.96643 3.08743 -0.93990 1.20964 -3.02278 -3.01836 -0.86883 1.18194 1.15166 -2.98199 -0.93122 -0.95710 1.14038 -2.96773 -3.03737 -0.93989 1.23518 1.11149 -3.07421 -0.89914 1.11488 -0.98942 -3.06455 -0.89126 -2.99556 1.21250 -3.05508 1.12381 -0.95132 0.02657 -3.11233 -3.13822 0.00606 -0.04328 3.07738 3.09564 -0.06689 0.00007 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00005 0.00001 -0.00003 0.00003 0.00003 -0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00004 0.00003 -0.00001 -0.00001 -0.00004 -0.00001 -0.00012 -0.00012 -0.00014 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00017 -0.00014 -0.00017 -0.00038 -0.00040 -0.00037 0.00007 0.00008 0.00011 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00010 0.00006 0.00002 0.00006 0.00005 0.00018 0.00022 0.00021 0.00003 0.00005 -0.00012 -0.00010 0.00010 0.00014 0.00044 0.00048 -0.00006 0.00006 -0.00040 -0.00028 0.00009 0.00011 -0.00007 -0.00019 -0.00017 -0.00005 -0.00122 -0.00111 0.00008 0.00008 0.00007 0.00005 0.00005 0.00004 0.00005 0.00005 0.00005 -0.00007 -0.00009 -0.00009 -0.00005 -0.00007 -0.00008 -0.00008 -0.00010 -0.00011 0.00013 0.00015 0.00015 0.00015 0.00016 0.00017 0.00017 0.00018 0.00018 0.00006 0.00006 0.00007 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00005 -0.00007 -0.00009 -0.00003 -0.00006 -0.00001 -0.00003 0.00025 -0.00002 -0.00006 -0.00002 0.00000 0.00001 -0.00005 0.00000 -0.00011 -0.00007 -0.00003 -0.00003 -0.00014 0.00002 -0.00009 0.00011 0.00002 -0.00002 0.00002 -0.00019 0.00004 -0.00001 -0.00006 -0.00005 -0.00002 0.00000 -0.00005 -0.00002 -0.00005 0.00006 -0.00001 0.00001 -0.00003 -0.00011 -0.00007 -0.00010 0.00007 0.00008 0.00005 0.00029 -0.00015 0.00008 -0.00015 -0.00001 -0.00010 0.00016 -0.00025 -0.00004 0.00006 -0.00004 -0.00005 -0.00005 0.00019 -0.00011 0.00006 -0.00006 -0.00023 0.00000 0.00016 0.00006 0.00001 0.00005 0.00003 0.00001 -0.00006 -0.00005 0.00004 0.00002 0.00001 -0.00007 0.00004 -0.00003 0.00013 -0.00006 -0.00006 0.00015 -0.00015 0.00000 -0.00001 0.00006 0.00004 -0.00007 0.00000 -0.00002 0.00004 -0.00011 0.00007 0.00004 0.00003 -0.00007 0.00036 0.00037 0.00047 0.00023 0.00028 0.00030 0.00048 0.00052 0.00071 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0.00008 -0.00015 -0.00006 -0.00011 0.00003 -0.00037 -0.00019 0.00006 -0.00006 -0.00004 -0.00004 0.00021 -0.00013 0.00005 -0.00004 -0.00022 -0.00003 0.00016 0.00007 -0.00001 0.00006 0.00005 -0.00002 -0.00004 -0.00005 0.00006 0.00002 -0.00002 -0.00006 0.00005 -0.00004 0.00014 -0.00007 -0.00006 0.00014 -0.00015 0.00000 0.00000 0.00007 0.00004 -0.00008 0.00000 -0.00003 0.00004 -0.00011 0.00007 0.00005 0.00000 -0.00006 0.00020 0.00023 0.00030 -0.00015 -0.00013 -0.00007 0.00055 0.00060 0.00082 0.00062 0.00067 0.00089 -0.00050 -0.00043 -0.00058 -0.00051 -0.00042 -0.00044 -0.00045 0.00006 0.00005 0.00004 0.00062 0.00045 0.00004 -0.00014 -0.00024 -0.00032 0.00053 0.00045 0.00028 0.00056 -0.00051 -0.00022 -0.00023 -0.00033 0.00006 -0.00024 0.00061 0.00087 -0.00077 -0.00050 0.00040 0.00036 0.00056 0.00034 0.00030 0.00050 0.00030 0.00026 0.00046 -0.00020 -0.00014 -0.00023 -0.00021 -0.00015 -0.00024 -0.00037 -0.00031 -0.00039 0.00041 0.00045 0.00038 0.00040 0.00044 0.00038 0.00017 0.00020 0.00014 0.00032 0.00037 0.00034 0.00026 0.00031 0.00029 0.00028 0.00033 0.00030 -0.00021 -0.00004 -0.00014 0.00004 0.00036 0.00046 0.00018 0.00028 2.78583 1.87890 2.81089 1.86899 2.41729 2.79164 2.63194 1.93252 2.76139 2.65881 1.93502 2.65876 2.64857 1.93023 2.68511 2.50417 2.63318 1.92399 1.92318 2.90405 2.94444 2.09662 2.92166 2.09985 2.10822 2.08855 2.90332 2.09747 2.62298 2.76992 2.08543 2.09163 2.08819 1.84877 1.91689 2.07500 2.00003 2.13910 2.04944 2.11625 1.98713 2.07747 2.08692 2.10233 2.09424 2.00387 2.12997 2.06985 1.86812 1.90868 1.92053 1.97164 1.90725 1.88762 1.84609 1.91055 1.90394 2.01536 1.90542 1.88048 1.90049 1.97183 1.90666 1.88881 1.90979 1.88556 1.77721 1.93845 1.90341 2.00683 1.90492 1.92620 2.08716 2.12467 2.07113 2.08836 2.08024 2.11458 1.92849 1.93183 1.94252 1.89858 1.89259 1.86806 2.13989 2.10239 2.04071 2.16511 2.02521 2.09252 2.99994 0.81797 -1.23573 3.02680 0.88192 -1.24462 2.78873 0.64724 -1.42381 -0.73313 -2.87462 1.33752 2.97356 -0.19136 0.24397 -2.92095 0.84276 -1.25633 2.92762 -2.85775 1.32635 -0.77289 -0.39065 2.74813 -3.01365 0.12513 -3.12306 0.04114 0.21155 -2.90743 -0.02706 -3.14024 2.91977 -0.19342 -3.08166 0.08126 -0.03708 3.07507 3.10219 -0.01226 -0.46366 2.70508 0.93047 3.04594 -1.11605 3.03226 -1.13545 0.98575 -1.14878 0.96669 3.08789 -0.94010 1.20949 -3.02301 -3.01857 -0.86898 1.18170 1.15130 -2.98230 -0.93162 -0.95669 1.14083 -2.96735 -3.03697 -0.93945 1.23556 1.11166 -3.07401 -0.89901 1.11519 -0.98906 -3.06421 -0.89100 -2.99525 1.21278 -3.05480 1.12413 -0.95102 0.02635 -3.11237 -3.13836 0.00610 -0.04292 3.07784 3.09582 -0.06661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.002757 0.000593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.245686e-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 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 10 29 12 30 16 9 13 22 11 14 24 13 17 28 16 17 17 31 32 10 11 18 12 19 20 21 15 23 14 16 25 26 27 1.4741 0.9943 1.4875 0.989 1.2792 1.4773 1.3928 1.0226 1.4613 1.407 1.024 1.407 1.4016 1.0214 1.4209 1.3251 1.3934 1.0181 1.0177 1.5369 1.5581 1.1095 1.5461 1.1112 1.1156 1.1052 1.5364 1.1099 1.388 1.4657 1.1036 1.1068 1.105 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 12 9 9 13 11 11 14 13 13 17 16 17 17 31 4 4 4 10 10 11 1 1 1 9 9 12 5 5 5 9 9 20 2 2 2 10 10 15 4 4 6 5 5 13 12 12 12 25 25 26 3 3 7 6 6 7 1 2 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 29 30 13 22 22 14 24 24 17 28 28 17 31 32 32 10 11 18 11 18 18 9 12 19 12 19 19 9 20 21 20 21 21 10 15 23 15 23 23 6 14 14 13 16 16 25 26 27 26 27 27 7 14 14 7 8 8 105.9356 109.834 118.8952 114.5889 122.5581 117.4205 121.2334 113.8608 119.0258 119.5803 120.4582 119.9976 114.8114 122.0597 118.6045 107.0318 109.3626 110.0406 112.9689 109.2654 108.1602 105.7702 109.4691 109.1006 115.4737 109.1635 107.7394 108.8909 112.9739 109.2408 108.2219 109.4251 108.0374 101.8231 111.0642 109.0585 114.9864 109.1413 110.3657 119.5777 121.7388 118.6703 119.6459 119.1974 121.1565 110.494 110.682 111.2964 108.7848 108.4377 107.034 122.6045 120.4642 116.9199 124.0489 116.0359 119.8958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 29 29 29 30 30 30 13 13 13 22 22 22 9 9 22 22 14 14 14 24 24 24 11 11 24 24 17 17 28 28 13 13 28 28 17 17 16 16 31 31 32 32 4 4 4 11 11 11 18 18 18 4 4 4 10 10 10 18 18 18 1 1 1 9 9 9 19 19 19 2 2 2 10 10 10 23 23 23 4 4 6 6 5 5 13 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 10 10 10 12 12 12 9 9 9 9 9 9 13 13 13 13 11 11 11 11 11 11 14 14 14 14 13 13 13 13 17 17 17 17 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 9 12 19 10 15 23 10 11 18 10 11 18 6 14 6 14 9 20 21 9 20 21 13 16 13 16 4 14 4 14 7 8 7 8 3 14 6 8 6 7 6 7 1 12 19 1 12 19 1 12 19 5 20 21 5 20 21 5 20 21 2 15 23 2 15 23 2 15 23 25 26 27 25 26 27 25 26 27 5 16 5 16 3 7 3 171.8728 46.8531 -70.8191 173.4311 50.5373 -71.3073 159.7507 37.0499 -81.6251 -42.0411 -164.7419 76.5831 170.4015 -10.9394 14.0118 -167.3292 48.3107 -71.9572 167.7659 -163.7406 75.9915 -44.2854 -22.4182 157.4305 -172.6713 7.1775 -178.9242 2.3756 12.0907 -166.6096 -1.5663 -179.9551 167.3196 -11.0692 -176.5524 4.6748 -2.1281 176.202 177.7078 -0.7524 -26.5215 155.0184 53.2888 174.4986 -63.9769 173.7163 -65.0739 56.4505 -65.8374 55.3724 176.8969 -53.8521 69.307 -173.1925 -172.9393 -49.7802 67.7203 65.9854 -170.8555 -53.355 -54.8377 65.3392 -170.0385 -174.0286 -53.8517 70.7706 63.6837 -176.1394 -51.5171 63.8776 -56.6898 -175.5859 -51.0655 -171.6329 69.4709 -175.0432 64.3893 -54.5068 1.5222 -178.3235 -179.807 0.3473 -2.4795 176.3211 177.3669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12799999999987 AuxInfo=1/0/N:15,11,12,9,14,10,13,16,17,8,5,4,6,7,2,1,3/CRV:5.3,7.3,8.3,9.3,14.2,17.1/rA:32OOO1NNNN2NCCCCC3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s4;s1s9;s5s9;s2s10;s4s6;s5s13;s12;s3s7s14;s6s7s8;s9;s10;s11;s11;s4;s12;s5;s15;s15;s15;s6;s1;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856423 0.000000 7.291098 8.513559 0.000000 2.759804 4.860824 4.713660 0.000000 4.825490 5.753237 2.771377 2.735768 0.000000 4.993168 7.280023 3.976941 2.433665 3.624433 0.000000 6.951363 8.833021 2.297093 4.200801 3.715999 2.361609 0.000000 7.197659 9.568646 4.645999 4.732124 5.476803 2.300045 2.352297 0.000000 2.389056 3.780081 5.026896 1.461922 2.455756 3.769104 5.134599 6.052104 0.000000 1.424873 2.418075 6.437884 2.442866 3.789904 4.865737 6.482316 7.159048 1.522577 0.000000 3.764511 4.318031 4.212829 2.460217 1.454679 4.235549 4.936336 6.367705 1.541980 2.530472 0.000000 2.432393 1.426157 7.210027 3.818437 4.443750 6.239218 7.629679 8.538426 2.541568 1.533402 3.042435 0.000000 4.143405 6.140459 3.569885 1.388160 2.386793 1.374912 2.812775 3.590250 2.502146 3.739057 2.866995 5.012121 0.000000 4.967359 6.484452 2.364315 2.350502 1.377907 2.342531 2.472281 4.099237 2.828876 4.231992 2.473476 5.231201 1.352179 0.000000 2.946494 2.397227 7.552265 4.362106 4.893301 6.682482 8.013433 8.933017 3.055825 2.538508 3.705627 1.524261 5.488991 5.671851 0.000000 6.430943 7.970214 1.228572 3.736137 2.477575 2.748922 1.385924 3.610870 4.324986 5.733705 3.828146 6.704903 2.468084 1.503165 7.088349 0.000000 6.337058 8.516295 3.462130 3.687592 4.112107 1.374467 1.307918 1.370858 4.891677 6.106263 5.062914 7.410271 2.398504 2.735789 7.817412 2.328502 0.000000 2.670585 4.119956 5.203175 2.047811 2.798799 4.075532 5.349992 6.271500 1.096523 2.168120 2.168842 2.804981 2.901175 3.159386 2.724586 4.550550 5.135730 0.000000 2.022381 2.626920 6.571571 2.709818 4.022669 4.953906 6.564127 7.187231 2.162848 1.097590 2.782417 2.159221 3.901382 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2.803926 2.817128 0.000000 4.891447 7.143122 4.099912 2.419506 3.694685 0.000000 6.893773 8.825241 2.369428 4.221634 3.746227 2.408377 0.000000 7.177209 9.496468 4.719660 4.790088 5.552206 2.370792 2.353296 0.000000 2.401307 3.791088 5.069482 1.477260 2.457135 3.759929 5.127573 6.103604 0.000000 1.474073 2.354867 6.493561 2.423686 3.836542 4.829788 6.479640 7.196082 1.536870 0.000000 3.820437 4.511465 4.200759 2.477145 1.461319 4.203076 4.893628 6.364290 1.558107 2.580420 0.000000 2.466277 1.487473 7.349759 3.848239 4.554960 6.259615 7.700897 8.628547 2.606979 1.546098 3.195900 0.000000 4.073986 6.065046 3.642230 1.392790 2.416290 1.406979 2.829506 3.664640 2.471959 3.710886 2.810454 5.039069 0.000000 4.974809 6.561388 2.384505 2.429094 1.407024 2.404203 2.460360 4.145289 2.848793 4.273034 2.451310 5.339553 1.388045 0.000000 3.077732 2.493169 7.637677 4.437442 4.889574 6.756848 8.078084 9.080013 3.121234 2.599564 3.793067 1.536404 5.532721 5.739366 0.000000 6.396699 8.016714 1.279174 3.773006 2.477944 2.821492 1.420944 3.659669 4.312496 5.733225 3.767885 6.782549 2.486019 1.465741 7.134921 0.000000 6.258602 8.431855 3.554559 3.692694 4.160113 1.401638 1.325096 1.393397 4.886272 6.090004 5.022617 7.456839 2.420309 2.753477 7.895330 2.378594 0.000000 2.683173 4.093865 5.268392 2.129925 2.736218 4.154863 5.393553 6.411263 1.109486 2.172125 2.176290 2.824524 2.933665 3.194681 2.743879 4.574142 5.204597 0.000000 2.116532 2.582104 6.602306 2.691660 4.090127 4.905788 6.552408 7.207011 2.172096 1.111219 2.791740 2.161520 3.873382 4.445962 3.524214 5.843544 6.143608 3.088154 0.000000 4.052321 4.513634 4.513946 2.786749 2.157020 4.397132 5.133483 6.499539 2.181615 2.733544 1.115633 3.424470 3.127768 2.880249 4.385968 4.082544 5.215960 3.084663 2.479739 0.000000 4.218695 4.342706 4.784004 3.427542 2.102713 5.251805 5.802037 7.394094 2.189659 2.889295 1.105213 2.930679 3.847093 3.363653 3.320233 4.572517 6.033401 2.458798 3.230845 1.797138 0.000000 2.237739 4.685575 5.719397 1.022642 3.824598 2.674066 4.830162 4.939656 2.117857 2.555528 3.393586 4.034721 2.125718 3.356846 4.599759 4.604945 4.060527 2.591019 2.850334 3.643078 4.257925 0.000000 3.415873 2.126682 7.124653 4.261985 4.365910 6.585590 7.765700 8.919088 2.945596 2.178944 2.958414 1.109944 5.282535 5.341047 2.186197 6.716588 7.677912 3.298960 2.427918 3.025040 2.466439 4.654623 0.000000 5.811629 6.639959 2.386338 3.830294 1.023981 4.449326 3.969762 6.039907 3.413473 4.714372 2.176188 5.253506 3.295807 2.047897 5.532231 2.563019 4.660000 3.619446 4.913708 2.698164 2.469902 4.842241 4.896908 0.000000 2.718017 2.787575 7.995391 4.401408 5.331552 6.641450 8.157137 8.922097 3.323820 2.801201 4.351539 2.183033 5.557697 5.967418 1.103566 7.363675 7.834704 2.792919 3.828135 4.993642 4.088201 4.345575 3.102627 6.080060 0.000000 4.008211 2.735222 8.528355 5.524115 5.788252 7.854149 9.115225 10.178136 4.178792 3.544860 4.671599 2.187882 6.610437 6.742864 1.106837 8.114436 8.978833 3.817210 4.338763 5.195462 4.025840 5.681742 2.564417 6.327186 1.797110 0.000000 3.622275 3.456755 6.867034 4.299896 4.207978 6.460631 7.502323 8.713661 2.914546 2.953698 3.328968 2.194285 5.178367 5.164553 1.105036 6.476978 7.468748 2.322182 3.902926 4.124680 2.732620 4.651441 2.509942 4.752485 1.791742 1.778419 0.000000 4.710855 7.099518 5.101787 2.627776 4.511208 1.021420 3.309005 2.566142 4.093567 4.897172 4.776104 6.403482 2.107542 3.319444 6.976328 3.826656 2.111714 4.542213 4.905537 4.871801 5.834005 2.504284 6.837026 5.335396 6.756147 8.075368 6.830817 0.000000 0.994279 2.144101 8.242478 3.633193 5.696768 5.813767 7.849397 8.073339 3.253830 1.991554 4.546735 2.500220 5.024720 5.907599 3.189399 7.339537 7.193949 3.532522 2.410801 4.665366 4.816864 3.153485 3.490412 6.628211 2.813574 3.915351 3.978756 5.560501 0.000000 3.561587 0.989038 9.376047 5.655426 6.585301 8.062723 9.673624 10.425379 4.582447 3.245287 5.190881 2.046728 6.942747 7.352512 2.620578 8.801131 9.333282 4.752745 3.519136 5.239179 4.841679 5.611901 2.473238 7.244479 2.990604 2.440246 3.635931 8.050713 2.969967 0.000000 8.136835 10.403691 4.768107 5.673984 6.080572 3.271012 2.491285 1.018141 6.919823 8.080966 7.032147 9.479891 4.454720 4.694360 9.906565 3.907009 2.041766 7.201855 8.082406 7.165296 8.031878 5.901723 9.709354 6.428091 9.788405 10.995368 9.471559 3.569578 9.045739 11.322716 0.000000 7.074847 9.534046 5.603546 4.934201 6.130609 2.623472 3.254050 1.017687 6.322171 7.300907 6.809183 8.768181 4.012108 4.743348 9.188092 4.476838 2.117225 6.584317 7.350367 6.971648 7.844231 4.873926 9.173372 6.726346 8.914156 10.294662 8.904302 2.465874 7.934140 10.470959 1.750552 0.000000 1.0508785 0.2274014 0.1942990 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 44953 LenC2= 7793 LenP2D= 25651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.43D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -849.918699548679 -849.863072187940 0.055627360740 -849.769739828791 0.093332359148 -849.843313939392 -0.073574110601 -850.292582629380 -0.449268689988 -850.304318288074 -0.011735658694 -850.309748433780 -0.005430145706 -850.311248458405 -0.001500024625 -850.311434705588 -0.000186247183 -850.311559481715 -0.000124776127 -850.311562821476 -0.000003339761 -850.311442946205 0.000119875272 -850.311442892903 0.000000053301 -850.311443201228 -0.000000308325 -850.311443338855 -0.000000137627 -850.311443380374 -0.000000041519 -850.311443382863 -0.000000002489 -850.311443382924 -0.000000000060 -850.311443382968 -0.000000000044 -850.311443382976 -0.000000000009 -850.311443383 20 8.475852476649e+02 -4.524825175343e+03 1.559030276369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.64087486e+00 -2.32565897e+00 -3.50659550e-02 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 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009203338 -0.021545888 0.020664049 -0.008525367 -0.029730065 -0.020878948 0.014128833 0.067985452 0.000390443 0.008107520 -0.028647223 -0.012748594 -0.011293709 0.011666628 0.007894855 -0.013623341 -0.025861033 0.001079139 0.019284676 -0.003561667 0.001322232 0.015988097 -0.015924848 0.000126791 0.008368942 -0.002112410 0.004283889 -0.004496540 0.010546443 -0.012239764 0.014922236 0.002370272 -0.001930272 0.011593856 0.015657659 0.016217138 -0.022438193 0.017238924 -0.000052628 0.038063533 0.024103563 -0.001271493 -0.001810920 0.002935498 0.006918386 -0.038801240 -0.040319739 -0.002312826 0.000763105 -0.004046174 0.000213275 -0.007808252 0.006324944 0.007900294 0.003302976 0.008594941 -0.011033352 -0.008709241 -0.004907303 -0.010401316 -0.005528602 0.003227487 0.003640973 -0.013368900 -0.003747699 0.000534405 0.010258982 0.009794873 -0.001960283 0.006915647 0.003578500 0.001382118 0.002770898 -0.006107610 0.000660091 -0.005283383 0.006481755 0.000949811 0.004639102 0.003124832 0.004422387 0.002334566 -0.007882520 0.000118276 -0.014556340 -0.008075113 -0.004244278 -0.014172597 0.004744294 0.000471272 -0.000357904 0.006396155 -0.000072682 0.000128227 -0.002302930 -0.000043388 0.067985452 0.014253294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -850.337499715769 -850.337513235960 -0.000013520190 -850.337512889544 0.000000346415 -850.337513346472 -0.000000456928 -850.337513371245 -0.000000024773 -850.337513378071 -0.000000006826 -850.337513379319 -0.000000001248 -850.337513379423 -0.000000000104 -850.337513379420 0.000000000003 -850.337513379 9 8.464799404855e+02 -4.498896300710e+03 1.546792885920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13231 0.85952 0.93822 0.93032 1.12399 1.04063 1.28142 0.36095 0.33240 0.49354 1.13234 0.85952 0.94007 0.92334 0.97005 1.17783 1.29137 0.22332 0.45381 0.51311 1.13252 0.85920 0.96959 0.87079 1.29397 1.04055 1.03770 0.44803 0.24318 0.39899 1.15905 0.83124 0.80903 0.75578 0.93295 0.96980 1.22563 0.10093 0.18133 0.48167 1.15908 0.83125 0.81126 0.75020 0.93414 0.96914 1.21635 0.07483 0.18765 0.45967 1.15906 0.83124 0.82087 0.72602 0.97043 0.98670 1.18481 0.10841 0.19695 0.46179 1.15967 0.83044 0.87890 0.71342 1.12363 0.90481 0.92971 0.30439 -0.13491 0.32099 1.15908 0.83136 0.81971 0.73546 0.97164 0.96457 1.21367 0.22372 0.16220 0.54663 1.17434 0.81408 0.73170 0.56683 0.82319 0.83672 0.93651 0.01071 0.00269 0.16965 1.17444 0.81399 0.74116 0.57926 0.89544 0.72826 0.92332 0.07330 0.02164 0.14875 1.17429 0.81427 0.72802 0.64446 0.82568 0.89364 0.92171 0.09045 0.14748 0.20739 1.17448 0.81410 0.74438 0.55490 0.78090 0.87047 0.88042 0.05210 0.14051 0.09409 1.17423 0.81426 0.76008 0.14742 0.81074 0.89961 0.88269 -0.07416 0.05347 0.20980 1.17418 0.81420 0.74915 0.31279 0.88996 0.86072 0.88926 -0.03660 0.01832 0.24220 1.17422 0.81435 0.72510 0.68884 0.91675 0.93621 0.86777 0.22692 0.23750 0.12281 1.17445 0.81407 0.78107 0.27822 0.88435 0.85924 0.77085 0.24472 0.04171 0.20002 1.17439 0.81447 0.77884 0.17939 0.81524 0.90003 0.82282 0.15912 0.04351 0.17957 0.51578 0.20837 0.51375 0.24702 0.51123 0.27804 0.51612 0.26737 0.48578 0.19856 0.51751 0.26374 0.48461 0.19435 0.50546 0.24589 0.50913 0.28442 0.50846 0.25938 0.49326 0.20561 0.47208 0.15374 0.48535 0.16165 0.48533 0.16953 0.49520 0.20579 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N N N N C C C C C C C C C H H H H H H H H H H H H H H H -0.493287 -0.484758 -0.294528 -0.447411 -0.393576 -0.446286 -0.031047 -0.628034 -0.066404 -0.099553 -0.447386 -0.106337 0.321855 0.085833 -0.710466 -0.048710 0.132614 0.275843 0.239226 0.210724 0.216504 0.315663 0.218752 0.321041 0.248653 0.206446 0.232164 0.301131 0.374187 0.352995 0.345136 0.299017 0.00000 -2.99467986e+00 -2.24505335e+00 -2.24944507e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6117 -5.7064 -0.0572 9.5134 -91.4000 -93.6633 -104.4007 -35.5983 -2.3651 -2.2002 5.0880 2.8247 -7.9127 -35.5983 -2.3651 -2.2002 -140.0943 -55.9966 -6.5575 8.6825 -82.1310 16.0851 7.7496 5.5272 -4.5196 -7.2519 -4430.7970 -1017.7606 -261.6097 -512.6018 -19.4168 -164.6533 -41.1633 19.6528 -35.1717 -1046.3446 -1013.7689 -244.6211 -53.7582 27.8612 19.8549 0 -850.3375134 6.564E-9 2.725E-5 3.7828105,2.1000795,-5.88289,-26.4664981,-1.7583875,-1.63576 C01 [X(C9H15N5O3)] -2.9946799 -2.2450534 -0.0224945 @ -0.000024816 -0.000074904 0.000031855 -0.000002170 0.000005038 0.000008180 -0.000012879 -0.000014598 -0.000005610 0.000023238 0.000017272 0.000008538 -0.000007399 0.000010777 -0.000005034 0.000058429 0.000048979 0.000033598 0.000017360 0.000055085 -0.000023865 0.000047427 0.000025674 -0.000037819 -0.000062745 -0.000021354 -0.000000386 0.000044280 0.000108797 -0.000021408 0.000025700 -0.000003854 0.000004382 0.000005833 -0.000012583 -0.000002342 -0.000005817 -0.000028176 -0.000018752 -0.000063872 -0.000012118 0.000003791 0.000023699 0.000005056 -0.000017864 0.000043361 -0.000012857 0.000003465 -0.000110798 -0.000038723 0.000008769 0.000023909 0.000015169 0.000003543 -0.000014963 -0.000021451 0.000017839 -0.000009211 0.000001145 0.000008069 -0.000005384 -0.000005675 0.000000335 -0.000000621 -0.000004808 -0.000017994 -0.000004648 -0.000002013 0.000014809 0.000021139 -0.000017503 -0.000009628 0.000002326 0.000006622 0.000005470 -0.000000597 -0.000000118 0.000014577 -0.000006417 -0.000003670 0.000002728 -0.000006561 -0.000002525 -0.000015655 0.000008990 0.000007968 -0.000006724 0.000009578 0.000002486 0.000014620 -0.000003730 -0.000024496 0.000000522 -0.000012641 -0.000008643 -0.000002010 226.12799999999987 AuxInfo=1/0/N:15,11,12,9,14,10,13,16,17,8,5,4,6,7,2,1,3/CRV:5.3,7.3,8.3,9.3,14.2,17.1/rA:32OOO1NNNN2NCCCCC3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s4;s1s9;s5s9;s2s10;s4s6;s5s13;s12;s3s7s14;s6s7s8;s9;s10;s11;s11;s4;s12;s5;s15;s15;s15;s6;s1;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000126227 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H15N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.12799999999987 0 1 AuxInfo=1/0/N:15,11,12,9,14,10,13,16,17,8,5,4,6,7,2,1,3/CRV:5.3,7.3,8.3,9.3,14.2,17.1/rA:32OOO1NNNN2NCCCCC3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s4;s1s9;s5s9;s2s10;s4s6;s5s13;s12;s3s7s14;s6s7s8;s9;s10;s11;s11;s4;s12;s5;s15;s15;s15;s6;s1;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29706.inp" -scrdir="/scratch/" chk=000126227-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 000126227 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000211 0.000051 0.022158 0.005818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.927401e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.2859161779 200 468 200 64 64 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12799999999987 AuxInfo=1/0/N:15,11,12,9,14,10,13,16,17,8,5,4,6,7,2,1,3/CRV:5.3,7.3,8.3,9.3,14.2,17.1/rA:32OOO1NNNN2NCCCCC3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s4;s1s9;s5s9;s2s10;s4s6;s5s13;s12;s3s7s14;s6s7s8;s9;s10;s11;s11;s4;s12;s5;s15;s15;s15;s6;s1;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.684478 0.000000 7.325067 8.666288 0.000000 2.688808 4.755111 4.811993 0.000000 4.845834 5.908499 2.803926 2.817129 0.000000 4.891447 7.143122 4.099912 2.419507 3.694685 0.000000 6.893773 8.825242 2.369429 4.221635 3.746228 2.408377 0.000000 7.177209 9.496468 4.719660 4.790088 5.552206 2.370791 2.353295 0.000000 2.401307 3.791089 5.069482 1.477260 2.457136 3.759929 5.127574 6.103603 0.000000 1.474074 2.354867 6.493560 2.423685 3.836542 4.829788 6.479640 7.196082 1.536870 0.000000 3.820437 4.511465 4.200759 2.477144 1.461320 4.203076 4.893629 6.364290 1.558107 2.580419 0.000000 2.466278 1.487473 7.349759 3.848239 4.554961 6.259615 7.700897 8.628546 2.606979 1.546098 3.195900 0.000000 4.073986 6.065046 3.642230 1.392790 2.416290 1.406979 2.829507 3.664639 2.471959 3.710886 2.810454 5.039069 0.000000 4.974809 6.561388 2.384505 2.429094 1.407024 2.404203 2.460361 4.145289 2.848793 4.273034 2.451309 5.339553 1.388045 0.000000 3.077732 2.493169 7.637677 4.437442 4.889574 6.756848 8.078085 9.080012 3.121234 2.599565 3.793066 1.536405 5.532722 5.739366 0.000000 6.396700 8.016714 1.279175 3.773006 2.477944 2.821492 1.420945 3.659668 4.312496 5.733225 3.767885 6.782549 2.486019 1.465741 7.134922 0.000000 6.258603 8.431856 3.554559 3.692694 4.160113 1.401638 1.325096 1.393397 4.886272 6.090004 5.022618 7.456840 2.420310 2.753478 7.895330 2.378594 0.000000 2.683173 4.093866 5.268392 2.129925 2.736218 4.154862 5.393553 6.411263 1.109487 2.172126 2.176290 2.824525 2.933665 3.194681 2.743880 4.574142 5.204597 0.000000 2.116533 2.582105 6.602306 2.691659 4.090127 4.905788 6.552408 7.207010 2.172096 1.111219 2.791740 2.161520 3.873382 4.445962 3.524214 5.843544 6.143609 3.088155 0.000000 4.052321 4.513634 4.513946 2.786748 2.157021 4.397132 5.133484 6.499539 2.181615 2.733543 1.115633 3.424470 3.127768 2.880250 4.385968 4.082544 5.215961 3.084663 2.479738 0.000000 4.218696 4.342707 4.784003 3.427542 2.102714 5.251805 5.802037 7.394093 2.189660 2.889294 1.105213 2.930680 3.847093 3.363652 3.320233 4.572517 6.033402 2.458799 3.230846 1.797138 0.000000 2.237739 4.685575 5.719397 1.022642 3.824598 2.674066 4.830162 4.939656 2.117857 2.555528 3.393585 4.034721 2.125718 3.356846 4.599760 4.604945 4.060528 2.591019 2.850334 3.643077 4.257925 0.000000 3.415873 2.126682 7.124653 4.261985 4.365910 6.585590 7.765701 8.919088 2.945597 2.178944 2.958414 1.109945 5.282536 5.341047 2.186198 6.716588 7.677913 3.298961 2.427918 3.025040 2.466440 4.654623 0.000000 5.811630 6.639960 2.386337 3.830294 1.023981 4.449325 3.969762 6.039906 3.413473 4.714372 2.176188 5.253507 3.295807 2.047896 5.532232 2.563019 4.660000 3.619446 4.913708 2.698164 2.469902 4.842241 4.896909 0.000000 2.718016 2.787575 7.995390 4.401407 5.331552 6.641450 8.157138 8.922096 3.323820 2.801201 4.351538 2.183033 5.557696 5.967417 1.103566 7.363675 7.834704 2.792919 3.828135 4.993641 4.088201 4.345574 3.102627 6.080060 0.000000 4.008211 2.735222 8.528355 5.524115 5.788252 7.854149 9.115225 10.178135 4.178792 3.544861 4.671599 2.187882 6.610437 6.742863 1.106836 8.114436 8.978833 3.817210 4.338762 5.195461 4.025840 5.681742 2.564417 6.327186 1.797110 0.000000 3.622275 3.456755 6.867034 4.299896 4.207978 6.460631 7.502324 8.713661 2.914547 2.953698 3.328968 2.194285 5.178367 5.164553 1.105035 6.476978 7.468748 2.322182 3.902927 4.124681 2.732620 4.651441 2.509942 4.752486 1.791742 1.778419 0.000000 4.710855 7.099518 5.101787 2.627776 4.511208 1.021420 3.309005 2.566142 4.093567 4.897171 4.776104 6.403482 2.107542 3.319444 6.976328 3.826655 2.111714 4.542213 4.905537 4.871801 5.834005 2.504284 6.837026 5.335396 6.756147 8.075368 6.830817 0.000000 0.994279 2.144101 8.242478 3.633193 5.696768 5.813767 7.849397 8.073339 3.253830 1.991555 4.546734 2.500220 5.024720 5.907599 3.189399 7.339537 7.193949 3.532523 2.410801 4.665366 4.816865 3.153485 3.490412 6.628212 2.813574 3.915351 3.978756 5.560501 0.000000 3.561587 0.989038 9.376047 5.655426 6.585301 8.062723 9.673625 10.425379 4.582447 3.245287 5.190880 2.046727 6.942747 7.352512 2.620578 8.801131 9.333282 4.752745 3.519136 5.239178 4.841679 5.611901 2.473238 7.244479 2.990604 2.440246 3.635930 8.050713 2.969967 0.000000 8.136835 10.403691 4.768107 5.673985 6.080572 3.271013 2.491284 1.018142 6.919823 8.080966 7.032147 9.479892 4.454720 4.694360 9.906565 3.907009 2.041766 7.201855 8.082406 7.165296 8.031878 5.901724 9.709355 6.428090 9.788405 10.995368 9.471559 3.569579 9.045740 11.322716 0.000000 7.074847 9.534046 5.603546 4.934201 6.130609 2.623472 3.254049 1.017687 6.322171 7.300907 6.809183 8.768181 4.012108 4.743348 9.188092 4.476837 2.117225 6.584317 7.350366 6.971648 7.844231 4.873926 9.173372 6.726345 8.914155 10.294662 8.904302 2.465874 7.934140 10.470959 1.750552 0.000000 C9H15N5O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12799999999987 AuxInfo=1/0/N:15,11,12,9,14,10,13,16,17,8,5,4,6,7,2,1,3/CRV:5.3,7.3,8.3,9.3,14.2,17.1/rA:32OOO1NNNN2NCCCCC3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s4;s1s9;s5s9;s2s10;s4s6;s5s13;s12;s3s7s14;s6s7s8;s9;s10;s11;s11;s4;s12;s5;s15;s15;s15;s6;s1;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0508784 0.2274014 0.1942990 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= 44953 LenC2= 7793 LenP2D= 25651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.43D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -849.954793190721 -849.874076876129 0.080716314591 -849.802767981712 0.071308894417 -849.744201162499 0.058566819213 -850.324963302680 -0.580762140181 -850.327884669696 -0.002921367016 -850.336050420273 -0.008165750577 -850.337310499488 -0.001260079215 -850.337505612551 -0.000195113063 -850.337619111967 -0.000113499416 -850.337626370965 -0.000007258998 -850.337488483019 0.000137887946 -850.337488288974 0.000000194045 -850.337488720167 -0.000000431194 -850.337488881557 -0.000000161390 -850.337488963334 -0.000000081776 -850.337488967317 -0.000000003983 -850.337488967344 -0.000000000028 -850.337488967406 -0.000000000062 -850.337488967427 -0.000000000020 -850.337488967 20 8.464801335686e+02 -4.498896532633e+03 1.546792993919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084754. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 4.25D+02 1.30D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 1.43D+02 2.75D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 5.78D-01 8.46D-02. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 2.77D-04 1.09D-03. 68 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 4.31D-08 1.62D-05. 9 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 4.73D-12 1.92D-07. 2 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 9.32D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 463 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.799 -4.459 160.373 1.626 -0.970 83.922 313.190 32.173 381.791 5.103 -2.009 135.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1948.500S Sat Jul 1 12:21:17 2017 -18.78814 -18.77180 -18.69249 -14.05714 -14.02130 -14.01827 -13.99248 -13.96604 -10.01139 -9.97901 -9.97814 -9.96841 -9.96159 -9.95562 -9.94167 -9.91699 -9.90944 -0.96191 -0.93697 -0.93257 -0.89297 -0.88049 -0.83362 -0.81751 -0.79310 -0.73745 -0.70171 -0.65692 -0.63000 -0.61238 -0.58835 -0.55926 -0.53603 -0.51971 -0.50995 -0.48358 -0.47806 -0.47107 -0.45707 -0.44642 -0.44149 -0.42379 -0.41976 -0.40397 -0.39826 -0.39200 -0.36343 -0.35961 -0.35797 -0.34345 -0.33643 -0.31801 -0.31137 -0.30954 -0.30888 -0.29627 -0.25045 -0.23951 -0.23404 -0.22118 -0.20300 -0.19310 -0.16613 -0.13208 -0.02456 -0.00583 0.00776 0.02916 0.04889 0.06092 0.06883 0.07643 0.08168 0.09608 0.10007 0.10156 0.10592 0.11885 0.12477 0.12796 0.13472 0.14504 0.15173 0.16024 0.17033 0.17725 0.18478 0.19414 0.20150 0.20666 0.20936 0.21931 0.23272 0.24210 0.24824 0.25581 0.25653 0.27004 0.28603 0.29035 0.30379 0.30780 0.31911 0.32614 0.33549 0.34056 0.35786 0.36093 0.36558 0.37189 0.37872 0.39350 0.40211 0.40404 0.41564 0.42461 0.43352 0.44050 0.45213 0.46642 0.47985 0.49212 0.50631 0.51197 0.52453 0.54212 0.56247 0.56765 0.57322 0.58539 0.62011 0.62969 0.65330 0.66201 0.67663 0.69731 0.69993 0.71293 0.73922 0.75554 0.77940 0.78577 0.79626 0.79636 0.83421 0.84591 0.84752 0.85354 0.86305 0.88372 0.89172 0.90263 0.91228 0.92028 0.94407 0.95200 0.97292 0.98400 0.99731 1.02309 1.04276 1.05793 1.06751 1.08493 1.10036 1.10221 1.11405 1.13178 1.15303 1.16060 1.18377 1.23313 1.28681 1.30688 1.32404 1.37576 1.44185 1.45646 1.52686 1.57575 1.66767 1.72616 1.76437 22.33807 22.43483 22.45766 22.54271 22.58235 22.60551 22.61799 22.63645 22.70758 31.43909 31.47471 31.53572 31.56119 31.56425 41.47478 41.51721 41.61447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N N N N C C C C C C C C C H H H H H H H H H H H H H H H -0.493271 -0.484757 -0.294526 -0.447435 -0.393570 -0.446238 -0.031020 -0.628044 -0.066471 -0.099360 -0.447240 -0.106521 0.321851 0.085830 -0.710395 -0.048745 0.132594 0.275835 0.239154 0.210679 0.216493 0.315661 0.218792 0.321033 0.248643 0.206442 0.232146 0.301116 0.374175 0.352993 0.345137 0.299020 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 O O O N N N N N C C C C C C C C C -0.119097 -0.131763 -0.294526 -0.131774 -0.072537 -0.145122 -0.031020 0.016113 0.209364 0.139794 -0.020068 0.112271 0.321851 0.085830 -0.023163 -0.048745 0.132594 0.00000 -2.96251643e+00 -2.28509448e+00 1.07872495e-01 2.02799010e+02 -4.45909535e+00 1.60373145e+02 1.62604147e+00 -9.69509096e-01 8.39217593e+01 -11.1945 -0.0003 0.0001 0.0006 7.7951 8.8713 31.9191 53.6349 82.7065 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8886 53.6314 82.6927 92.7994 111.3992 159.7240 190.2238 195.5827 200.4798 224.4889 234.9017 249.3232 270.6605 290.6268 291.7041 337.5639 349.6865 382.4860 410.4139 423.0113 430.4356 469.0150 483.0108 509.2105 517.7555 525.2756 529.6745 564.9252 572.2231 593.6823 634.2792 654.6705 669.6585 693.0388 735.0933 787.8274 815.1356 891.0708 900.7459 951.7932 970.8876 1001.4822 1020.5047 1053.5045 1063.8516 1079.6617 1087.3328 1099.4642 1140.3578 1161.9632 1194.9844 1213.5800 1230.8090 1245.2864 1266.8952 1285.0705 1302.7345 1312.7820 1319.6875 1330.1360 1334.1420 1363.7387 1372.7207 1390.6210 1401.2194 1436.1439 1460.8744 1465.7851 1477.0271 1478.5337 1519.0284 1555.4435 1585.5949 1626.4502 1682.5987 2895.1996 2959.7073 2971.9527 2981.5891 2987.0825 3037.2764 3069.0318 3098.7560 3517.2726 3518.8132 3534.8474 3535.7542 3540.3829 3587.2852 3687.7639 5.4311 4.3150 4.8752 5.5981 4.1635 3.5225 4.0749 4.9621 4.3346 1.5316 4.8927 1.2543 1.5732 2.0488 1.8855 3.1900 5.5737 1.7159 2.2599 3.4547 3.8797 2.9978 1.6471 1.3290 2.8752 1.2928 1.5893 2.2115 4.2920 4.3481 4.4147 3.0905 6.7492 4.8134 11.5198 3.6360 3.1607 3.1631 3.0600 2.7070 3.9919 2.0966 1.8617 2.6686 1.9995 1.9814 2.2720 2.2075 3.7520 2.7027 1.3006 1.2212 1.9015 1.6974 1.2986 2.0798 1.2734 1.7419 1.3014 1.5309 1.3292 1.6036 1.9089 1.2582 1.7893 2.2506 1.3900 1.2712 1.2138 1.1705 4.0052 9.1560 1.9333 1.7454 7.2861 1.0705 1.0816 1.0805 1.0521 1.0741 1.0905 1.0976 1.1000 1.0648 1.0766 1.0730 1.0683 1.0580 1.0666 1.1035 0.0033 0.0073 0.0196 0.0284 0.0304 0.0529 0.0869 0.1118 0.1026 0.0455 0.1591 0.0459 0.0679 0.1020 0.0945 0.2142 0.4016 0.1479 0.2243 0.3642 0.4235 0.3885 0.2264 0.2030 0.4541 0.2102 0.2627 0.4158 0.8280 0.9029 1.0464 0.7804 1.7832 1.3621 3.6676 1.3297 1.2373 1.4797 1.4628 1.4448 2.2170 1.2390 1.1423 1.7450 1.3333 1.3608 1.5826 1.5722 2.8747 2.1499 1.0943 1.0597 1.6971 1.5508 1.2280 2.0236 1.2733 1.7687 1.3354 1.5958 1.3939 1.7572 2.1193 1.4335 2.0699 2.7349 1.7478 1.6092 1.5602 1.5076 5.4451 13.0516 2.8637 2.7204 12.1537 5.2870 5.5823 5.6227 5.5104 5.6468 5.9271 6.0913 6.2230 7.7613 7.8543 7.8997 7.8691 7.8134 8.0866 8.8419 0.5413 7.8237 9.7834 1.5214 2.9951 5.3723 9.6516 4.7930 4.7893 0.3622 11.4254 96.9207 47.1381 48.5396 45.2756 16.1239 6.8922 12.9822 3.3775 26.8223 27.4544 29.4693 115.9890 68.3300 106.9086 38.4767 394.1757 21.7794 3.3785 70.9124 24.6790 4.9425 2.0681 10.2614 11.2278 9.4805 16.9357 23.4957 9.7774 38.6203 9.6483 11.0816 88.7475 31.0479 66.1050 20.9764 43.5661 3.5308 19.6070 26.7250 16.5711 10.2986 15.2444 45.8178 17.8715 54.7624 23.1199 38.0150 1.1873 192.0270 11.8618 32.3256 29.1404 30.7549 20.0746 72.2385 19.3879 32.4748 83.4765 11.1919 219.1585 445.4439 110.2346 475.8366 301.1290 100.5982 5.0647 10.3233 78.8370 60.5891 55.8060 38.3667 16.9098 37.9605 49.7912 105.2385 8.7495 57.5261 6.0837 37.2520 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.01 0.11 0.07 -0.03 -0.19 0.01 0.00 -0.09 0.00 0.01 0.23 0.00 0.00 0.17 0.00 0.00 0.03 0.01 0.00 -0.14 0.00 -0.01 -0.19 -0.01 0.00 0.14 0.03 -0.02 0.06 0.01 -0.01 0.14 0.01 -0.01 -0.12 0.00 0.00 0.13 0.01 0.00 0.10 -0.14 0.06 -0.16 0.01 0.00 -0.05 0.01 0.00 -0.10 -0.10 0.02 0.13 0.14 -0.08 0.08 0.04 -0.01 0.14 0.00 0.00 0.12 0.01 0.01 0.25 0.08 -0.04 -0.15 0.00 0.00 0.12 -0.24 0.08 -0.12 -0.14 0.09 -0.29 -0.17 0.05 -0.11 -0.02 0.00 0.04 0.01 -0.01 0.04 0.05 -0.02 -0.30 0.01 -0.01 -0.29 0.03 0.00 -0.17 -0.05 0.00 0.18 -0.02 -0.04 0.09 -0.05 0.02 0.20 0.01 -0.06 -0.09 -0.03 -0.04 -0.01 0.03 -0.01 -0.08 -0.01 0.02 0.05 0.05 0.04 -0.10 0.01 -0.07 -0.05 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