Gaussian 09 GINC-KIMIK2025 CBGUSER 000246765 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:12,10,11,6,7,9,15,8,14,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:7.2,9.3,10.3,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCC3C3C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s10s11;s1s3s8;s2s3s9;s4s8;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2703.inp" -scrdir="/scratch/" chk=000246765.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246765 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 13 14 29 15 6 7 8 9 10 16 17 11 18 19 13 15 20 14 21 22 12 23 24 12 25 26 27 28 1.2082 1.2101 1.4194 1.429 1.0335 1.1545 1.5467 1.5441 1.5727 1.5446 1.5345 1.1102 1.1053 1.5341 1.1061 1.1099 1.5309 1.4563 1.1322 1.502 1.1173 1.1117 1.5337 1.1078 1.1068 1.5334 1.1076 1.1078 1.1065 1.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 6 6 6 7 7 8 5 5 5 10 10 16 5 5 5 11 11 18 5 5 5 13 13 15 5 5 5 14 14 21 6 6 6 12 12 23 7 7 7 12 12 25 10 10 10 11 11 27 1 1 3 2 2 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 29 29 7 8 9 8 9 9 10 16 17 16 17 17 11 18 19 18 19 19 13 15 20 15 20 20 14 21 22 21 22 22 12 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 3 8 8 3 9 9 126.0029 116.8482 117.0788 110.1216 108.7767 109.6389 110.23 111.1612 106.8306 112.181 109.541 110.7748 108.6099 109.8182 105.6864 112.1359 110.8613 109.6005 109.6397 108.8953 105.4749 112.8969 111.8457 107.8796 109.9795 106.1359 107.7902 114.8687 109.1706 110.9699 108.4404 108.7027 104.1135 111.3848 109.3852 110.3588 109.8113 110.0372 105.7048 111.4612 110.2095 109.3968 110.0956 109.8709 105.6411 111.2794 109.9996 109.7987 109.9978 109.7753 105.8468 119.0961 125.008 115.8415 117.9965 125.334 116.6564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 4 4 15 15 8 8 12 12 -1 -2 179.5823 estimate D2E/DX2|estimate D2E/DX2 181.0991 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 D87 D88 D89 D90 D91 D92 14 14 29 29 13 13 29 29 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 15 15 20 20 5 5 21 21 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 8 1 8 2 9 2 9 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 13 15 20 13 15 20 13 15 20 14 21 22 14 21 22 14 21 22 12 23 24 12 23 24 12 23 24 12 25 26 12 25 26 12 25 26 1 3 1 3 1 3 2 3 2 3 2 3 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 -176.7826 5.7658 0.0699 -177.3816 178.1579 -3.0892 1.3118 -179.9353 54.2557 -66.4345 177.3665 175.1547 54.4645 -61.7345 -68.3562 170.9537 54.7546 -54.2709 -177.1814 66.7912 -174.2947 62.7948 -53.2326 67.4406 -55.4699 -171.4973 174.0448 -61.28 57.0926 -65.1229 59.5524 177.9249 55.7692 -179.5556 -61.183 -171.6079 66.3688 -47.8182 66.3996 -55.6237 -169.8106 -53.8975 -175.9207 69.8923 -55.1941 -176.7711 67.3393 66.0328 -55.5442 -171.4338 -178.8419 59.5811 -56.3084 55.3275 -67.2284 177.0374 178.9252 56.3694 -59.3649 -66.1402 171.3039 55.5697 149.4079 -33.311 23.721 -158.9979 -92.6138 84.6674 -152.3634 28.9864 -29.9456 151.4042 82.6517 -95.9985 55.0174 177.179 -66.7253 176.3464 -61.492 54.6037 -67.7008 54.4608 170.5565 -55.1009 -177.2635 66.6554 67.5204 -54.6423 -170.7233 -176.5355 61.3018 -54.7793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6654 LenP2D= 23123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.55D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00451 0.00481 0.00561 0.00580 0.00592 0.00759 0.01053 0.01372 0.01807 0.02005 0.02480 0.03558 0.03652 0.03815 0.04127 0.04224 0.04369 0.04729 0.04755 0.04819 0.04964 0.05328 0.05418 0.05549 0.05789 0.06201 0.06968 0.07404 0.07614 0.07965 0.08065 0.08085 0.08155 0.08331 0.08356 0.09135 0.09526 0.09823 0.10737 0.12049 0.12127 0.12711 0.14828 0.15825 0.15997 0.17368 0.20013 0.20135 0.20968 0.24918 0.25208 0.25858 0.26776 0.27017 0.27475 0.27751 0.28662 0.28726 0.28847 0.29466 0.30602 0.31509 0.31874 0.32414 0.32587 0.32619 0.32810 0.32827 0.32836 0.32868 0.32961 0.32974 0.33039 0.33119 0.36449 0.37688 0.41352 0.42361 0.83570 1.00057 1.19117 RFO step: Lambda=-8.16013107D-08. 1 2 0.00053401 0.00000016 0.00000036 0.00000035 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 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 A58 A59 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 D87 D88 D89 D90 D91 D92 2.36890 2.37558 2.65952 2.67455 1.94337 2.25174 2.94415 2.94668 2.98255 2.93901 2.92436 2.09435 2.09672 2.92578 2.09367 2.09444 2.92518 2.78418 2.10419 2.87530 2.08097 2.09830 2.92270 2.09069 2.09480 2.92271 2.09486 2.09075 2.09078 2.09629 2.23339 2.02238 2.02657 1.91119 1.90268 1.91750 1.93017 1.95184 1.84923 1.97151 1.89457 1.91440 1.89181 1.92403 1.86404 1.97052 1.92969 1.88783 1.91712 1.89464 1.86016 1.97878 1.97186 1.86819 1.92157 1.84744 1.86731 2.00556 1.94938 1.91252 1.86084 1.87414 1.85376 1.93742 1.90352 1.92803 1.92346 1.91354 1.85619 1.94626 1.92639 1.89985 1.91439 1.92212 1.85250 1.94118 1.92383 1.90438 1.92259 1.90495 1.86516 2.11233 2.16818 2.00206 2.09279 2.16773 2.02246 3.11524 3.16671 -3.08494 0.09306 0.01059 -3.09460 3.11574 -0.04650 0.02031 3.14125 0.94022 -1.15835 3.09409 3.05399 0.95542 -1.07533 -1.20989 2.97472 0.94398 -0.92808 -3.08369 1.16883 -3.02513 1.10244 -0.92822 1.20159 -0.95403 -2.98469 3.04064 -1.04081 1.01013 -1.14040 1.06133 3.11227 0.97791 -3.10353 -1.05260 -2.99297 1.16778 -0.88147 1.16418 -0.95826 -3.00750 -0.94013 -3.06256 1.17138 -0.97346 -3.09598 1.15308 1.12669 -0.99583 -3.02995 -3.12200 1.03867 -0.99546 0.95449 -1.17804 3.07856 3.11704 0.98451 -1.04208 -1.13850 3.01215 0.98556 2.59378 -0.58554 0.36561 -2.81371 -1.64671 1.45715 -2.65734 0.50590 -0.48746 2.67578 1.49347 -1.62647 0.96425 3.10195 -1.13815 3.07506 -1.07043 0.97266 -1.17073 0.96697 3.01006 -0.95780 -3.09622 1.14425 1.18162 -0.95679 -2.99951 -3.06893 1.07585 -0.96687 0.00001 0.00003 0.00003 0.00002 0.00002 0.00017 -0.00002 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -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 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00005 0.00003 0.00011 0.00001 0.00003 -0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00006 0.00004 0.00001 0.00004 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00010 -0.00004 -0.00005 0.00001 -0.00003 -0.00002 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-0.00020 -0.00018 -0.00028 -0.00026 0.00089 -0.00022 0.00103 -0.00008 0.00085 -0.00026 0.00100 0.00049 0.00113 0.00062 0.00122 0.00072 0.00006 0.00005 0.00005 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00006 -0.00004 -0.00005 0.00005 0.00007 0.00005 0.00006 0.00007 0.00006 2.36892 2.37562 2.65956 2.67456 1.94341 2.25186 2.94410 2.94668 2.98248 2.93911 2.92435 2.09435 2.09676 2.92578 2.09369 2.09448 2.92518 2.78420 2.10419 2.87530 2.08094 2.09832 2.92269 2.09070 2.09481 2.92269 2.09488 2.09074 2.09080 2.09632 2.23341 2.02226 2.02668 1.91132 1.90250 1.91769 1.93004 1.95200 1.84905 1.97162 1.89447 1.91441 1.89178 1.92402 1.86403 1.97065 1.92966 1.88779 1.91712 1.89458 1.86014 1.97881 1.97172 1.86810 1.92160 1.84753 1.86740 2.00552 1.94951 1.91239 1.86082 1.87410 1.85387 1.93745 1.90346 1.92804 1.92345 1.91358 1.85619 1.94623 1.92646 1.89979 1.91445 1.92210 1.85249 1.94119 1.92381 1.90437 1.92258 1.90495 1.86518 2.11231 2.16823 2.00198 2.09277 2.16785 2.02237 3.11548 3.16687 -3.08571 0.09336 0.00968 -3.09444 3.11480 -0.04696 0.01951 3.14093 0.93976 -1.15878 3.09372 3.05334 0.95480 -1.07589 -1.21076 2.97388 0.94320 -0.92766 -3.08336 1.16923 -3.02449 1.10300 -0.92761 1.20244 -0.95326 -2.98386 3.04089 -1.04060 1.01032 -1.14019 1.06150 3.11242 0.97814 -3.10336 -1.05244 -2.99311 1.16759 -0.88179 1.16363 -0.95886 -3.00823 -0.94049 -3.06298 1.17084 -0.97325 -3.09572 1.15338 1.12684 -0.99563 -3.02973 -3.12188 1.03884 -0.99525 0.95430 -1.17832 3.07829 3.11692 0.98429 -1.04228 -1.13868 3.01187 0.98530 2.59468 -0.58576 0.36664 -2.81380 -1.64586 1.45689 -2.65634 0.50639 -0.48633 2.67640 1.49470 -1.62576 0.96431 3.10200 -1.13809 3.07505 -1.07045 0.97264 -1.17073 0.96696 3.01005 -0.95786 -3.09626 1.14420 1.18167 -0.95673 -2.99945 -3.06887 1.07592 -0.96681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000016 0.002098 0.000534 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.561157e-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 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 13 14 29 15 6 7 8 9 10 16 17 11 18 19 13 15 20 14 21 22 12 23 24 12 25 26 27 28 1.2536 1.2571 1.4074 1.4153 1.0284 1.1916 1.558 1.5593 1.5783 1.5553 1.5475 1.1083 1.1095 1.5483 1.1079 1.1083 1.5479 1.4733 1.1135 1.5215 1.1012 1.1104 1.5466 1.1063 1.1085 1.5466 1.1086 1.1064 1.1064 1.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 14 6 6 6 7 7 8 5 5 5 10 10 16 5 5 5 11 11 18 5 5 5 13 13 15 5 5 5 14 14 21 6 6 6 12 12 23 7 7 7 12 12 25 10 10 10 11 11 27 1 1 3 2 2 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 29 29 7 8 9 8 9 9 10 16 17 16 17 17 11 18 19 18 19 19 13 15 20 15 20 20 14 21 22 21 22 22 12 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 3 8 8 3 9 9 127.9641 115.8741 116.1138 109.5029 109.0153 109.8649 110.5905 111.832 105.9533 112.9591 108.5508 109.687 108.3925 110.2387 106.8016 112.9025 110.5629 108.1645 109.8428 108.555 106.5796 113.3758 112.9792 107.0396 110.0979 105.8508 106.9888 114.9101 111.6912 109.5794 106.6184 107.3804 106.2127 111.0058 109.0637 110.4681 110.2064 109.6378 106.3518 111.5122 110.3743 108.8537 109.6867 110.1293 106.1404 111.2213 110.2272 109.1127 110.1564 109.1458 106.8661 121.0274 124.2276 114.7093 119.9082 124.2018 115.8784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 4 15 8 12 -1 178.4899 -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 D86 D87 D88 D89 D90 D91 14 14 29 29 13 13 29 29 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 15 15 20 20 5 5 21 21 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 8 1 8 2 9 2 9 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 13 15 20 13 15 20 13 15 20 14 21 22 14 21 22 14 21 22 12 23 24 12 23 24 12 23 24 12 25 26 12 25 26 12 25 26 1 3 1 3 1 3 2 3 2 3 2 3 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 -176.7538 5.332 0.6069 -177.3073 178.519 -2.6643 1.1636 179.9803 53.8706 -66.3688 177.2783 174.9808 54.7413 -61.6116 -69.3214 170.4391 54.0862 -53.175 -176.6826 66.9689 -173.3273 63.1652 -53.1833 68.8458 -54.6618 -171.0102 174.2158 -59.6339 57.8762 -65.3404 60.8099 178.32 56.0303 -177.8194 -60.3093 -171.4846 66.9087 -50.5043 66.7024 -54.9042 -172.3172 -53.8653 -175.472 67.115 -55.7754 -177.3867 66.0665 64.5546 -57.0567 -173.6035 -178.8774 59.5113 -57.0355 54.6883 -67.4965 176.3884 178.5931 56.4084 -59.7067 -65.2315 172.5837 56.4687 148.6127 -33.5491 20.948 -161.2138 -94.3496 83.4886 -152.2542 28.986 -27.9294 153.3108 85.5698 -93.1901 55.2476 177.7288 -65.2109 176.1877 -61.3311 55.7292 -67.0778 55.4034 172.4636 -54.8781 -177.4002 65.5608 67.7019 -54.8201 -171.8591 -175.8365 61.6415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:12,10,11,6,7,9,15,8,14,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:7.2,9.3,10.3,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCC3C3C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s10s11;s1s3s8;s2s3s9;s4s8;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.530987 0.000000 2.267603 2.264939 0.000000 3.516078 6.624332 4.778113 0.000000 3.686253 3.676936 2.874543 3.510086 0.000000 4.934078 4.919162 4.340470 3.710806 1.546702 0.000000 3.999599 4.056486 3.330716 3.728786 1.544100 2.533717 0.000000 2.434208 4.145857 2.500484 2.610672 1.572661 2.536033 2.556737 0.000000 4.151064 2.413033 2.494848 4.914056 1.544555 2.526610 2.547900 2.503109 0.000000 6.211557 5.315053 5.291131 4.993587 2.557199 1.534547 2.962288 3.921919 3.099576 0.000000 5.498115 4.527468 4.499170 5.006378 2.553979 2.960268 1.534086 3.934110 3.115200 2.531869 0.000000 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13246 0.85919 0.97666 0.83232 1.10824 1.27017 1.02795 0.24695 0.36955 0.32369 1.13245 0.85921 0.97453 0.83413 1.27965 1.08565 1.04390 0.41271 0.19566 0.35381 1.15927 0.83095 0.83501 0.73525 1.01042 0.97266 1.11451 0.23109 0.07035 0.43025 1.16037 0.82962 0.94902 0.73396 0.82447 1.07105 0.84605 0.20617 0.14768 0.19536 1.17437 0.81395 0.72033 0.53850 0.84014 0.84017 0.89046 -0.04490 -0.04915 -0.09721 1.17426 0.81413 0.71903 0.66941 0.86450 0.90984 0.89736 0.07261 0.19757 0.18006 1.17424 0.81412 0.71632 0.68182 0.89400 0.92559 0.85944 0.11591 0.21024 0.09455 1.17425 0.81394 0.72336 0.64723 0.89740 0.84585 0.92718 0.01637 0.03849 0.15632 1.17420 0.81408 0.72100 0.68018 0.89492 0.89540 0.91546 0.18946 0.09771 0.21966 1.17426 0.81423 0.72077 0.63444 0.87666 0.90987 0.88217 0.11272 0.19800 0.10594 1.17426 0.81423 0.72091 0.63339 0.85588 0.89977 0.91307 0.05409 0.17425 0.18676 1.17427 0.81428 0.72279 0.61843 0.89494 0.91231 0.85895 0.14302 0.19027 0.06395 1.17451 0.81396 0.79307 0.24632 0.87965 0.85004 0.76861 0.12453 0.08281 0.14752 1.17454 0.81396 0.79730 0.23909 0.86665 0.87137 0.75404 0.15564 0.04712 0.15441 1.17454 0.81366 0.77730 0.31420 0.80416 0.94499 0.80955 0.22249 0.13563 0.21763 0.51162 0.24441 0.51576 0.27937 0.51595 0.25968 0.51122 0.24696 0.49348 0.21719 0.50230 0.23719 0.50464 0.23317 0.51367 0.27480 0.51704 0.27058 0.51575 0.27751 0.51346 0.27073 0.51497 0.27288 0.51311 0.28217 0.47797 0.16773 3.3710 2.2181 1.9814 4.4955 -90.2206 -116.3144 -83.5636 -4.7637 -2.6308 -3.0591 6.4790 -19.6149 13.1359 -4.7637 -2.6308 -3.0591 -5.1962 3.4116 4.5147 15.9300 20.5773 4.4751 -11.2153 0.2532 6.2940 7.9127 -2015.3923 -1829.2664 -430.3550 -69.7948 -18.4226 34.0317 -17.4183 -12.6322 3.4681 -566.5716 -398.6226 -299.5575 -24.2999 -2.0350 -0.0898 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 0 192.1298999999999 AuxInfo=1/0/N:12,10,11,6,7,9,15,8,14,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:7.2,9.3,10.3,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCC3C3C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s10s11;s1s3s8;s2s3s9;s4s8;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.629000 0.000000 2.317499 2.314664 0.000000 3.569443 6.751001 4.836556 0.000000 3.745251 3.738941 2.877008 3.575358 0.000000 4.998152 4.987467 4.353261 3.754486 1.557979 0.000000 4.066562 4.136925 3.356751 3.823402 1.559316 2.545758 0.000000 2.480014 4.197812 2.489591 2.664484 1.578295 2.553559 2.579443 0.000000 4.209893 2.458808 2.489582 4.977876 1.555258 2.548107 2.579545 2.501836 0.000000 6.297234 5.406169 5.330572 5.053681 2.589013 1.547504 2.985849 3.956428 3.151916 0.000000 5.585616 4.641714 4.557031 5.097787 2.589907 2.978765 1.548256 3.972953 3.184503 2.552616 0.000000 6.474729 5.695749 5.596874 5.211697 3.025701 2.550044 2.558390 4.439169 3.773269 1.546627 1.546633 0.000000 1.253565 3.645767 1.407357 3.528592 2.612620 3.955183 3.151377 1.547939 2.957128 5.196901 4.615303 5.473702 0.000000 3.652822 1.257102 1.415313 5.509612 2.593715 3.934399 3.182104 2.941759 1.521544 4.597687 3.979933 4.956177 2.536613 0.000000 2.814945 5.594144 3.725749 1.191572 2.545057 3.011793 3.056041 1.473326 3.845899 4.419658 4.445201 4.714591 2.476724 4.345116 0.000000 5.054076 5.873633 4.900134 3.012331 2.180428 1.108285 2.817241 2.720324 3.496221 2.169185 3.373675 2.810028 4.207930 4.741899 2.585833 0.000000 5.251490 5.154529 4.579975 4.154954 2.196145 1.109534 3.511892 2.796169 2.736979 2.194031 3.992644 3.514671 4.208043 4.133272 3.378360 1.780522 0.000000 3.639877 3.649882 2.811934 4.273401 2.207384 3.516887 1.107920 2.853574 2.795145 3.995583 2.188401 3.515977 2.834164 2.823687 3.460378 3.834355 4.368742 0.000000 4.085994 5.139668 3.997529 3.091608 2.176556 2.817112 1.108328 2.734637 3.516112 3.390180 2.172000 2.828266 3.422011 4.109996 2.627941 2.635061 3.827201 1.776698 0.000000 2.988171 4.422266 2.902880 3.170087 2.181933 2.730208 3.519645 1.113489 2.689031 4.206313 4.759431 5.018602 2.139515 3.225801 2.090269 2.996699 2.506863 3.855398 3.743596 0.000000 5.194864 2.592919 3.340539 5.786473 2.213026 2.868171 2.810987 3.490956 1.101203 2.889186 2.841081 3.392694 3.955715 2.118048 4.720657 3.897795 3.162648 3.074764 3.854153 3.728790 0.000000 4.589300 2.930282 3.000042 5.267791 2.192984 2.706888 3.532334 2.781656 1.110372 3.426199 4.118273 4.410576 3.375507 2.134799 4.136488 3.690223 2.424886 3.844187 4.348512 2.498556 1.768718 0.000000 7.144366 6.433301 6.325394 5.468681 3.532936 2.176504 3.982268 4.725625 4.133585 1.106347 3.512400 2.190457 6.088348 5.621391 4.997859 2.470716 2.515740 5.035701 4.203332 4.839592 3.891733 4.217288 0.000000 6.614705 4.906693 5.282160 5.886440 2.897223 2.196204 3.421997 4.347216 2.870322 1.108518 2.853353 2.184775 5.423291 4.300743 5.101699 3.094480 2.522566 4.258802 4.091923 4.484641 2.316140 3.048014 1.772954 0.000000 5.905716 3.998790 4.457195 5.933290 2.908154 3.428812 2.195692 4.372809 2.919529 2.859387 1.108552 2.185436 4.841908 3.597769 5.133110 4.088769 4.272200 2.510971 3.095048 5.047738 2.262780 3.862289 3.869107 2.714882 0.000000 6.048268 5.320501 5.192004 5.532532 3.531936 3.970781 2.174455 4.746031 4.176192 3.511617 1.106377 2.189498 5.225729 4.750622 5.031636 4.178398 5.028674 2.507663 2.466888 5.643450 3.832628 5.166384 4.352468 3.865348 1.770553 0.000000 7.510714 6.267409 6.477390 6.294298 4.031596 3.511654 3.517198 5.503599 4.539666 2.190758 2.189858 1.106393 6.485336 5.695289 5.820911 3.819673 4.358691 4.354591 3.836210 6.044128 3.935507 5.147191 2.542362 2.496953 2.493012 2.542177 0.000000 6.565859 6.510211 6.071261 4.756407 3.428962 2.826659 2.839969 4.590781 4.503164 2.178563 2.178999 1.109306 5.706166 5.650895 4.508951 2.632781 3.833770 3.842459 2.659009 5.229351 4.317416 5.117829 2.490818 3.093168 3.093442 2.488075 1.779564 0.000000 2.506737 2.500387 1.028387 5.570021 3.883658 5.377570 4.184326 3.420390 3.415600 6.315952 5.340656 6.496788 2.073989 2.083740 4.529566 5.901928 5.599392 3.451128 4.788283 3.801952 4.157346 3.892375 7.329582 6.224615 5.173656 5.858903 7.339087 6.973766 0.000000 0.7547945 0.5772486 0.3902323 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= 176 177 177 177 177 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6639 LenP2D= 23015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.63D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 177 177 177 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.263744539643 -686.065039405551 0.198705134092 -686.531453963973 -0.466414558422 -686.611383928276 -0.079929964304 -686.633269386090 -0.021885457813 -686.636450626062 -0.003181239972 -686.637021972847 -0.000571346785 -686.637060659793 -0.000038686946 -686.637063116156 -0.000002456363 -686.637259430600 -0.000196314443 -686.637259087496 0.000000343104 -686.637259731834 -0.000000644339 -686.637259795813 -0.000000063978 -686.637259809853 -0.000000014041 -686.637259811501 -0.000000001648 -686.637259811526 -0.000000000025 -686.637259811525 0.000000000001 -686.637259811535 -0.000000000010 -686.637259812 18 6.838785009185e+02 -3.656597962512e+03 1.257708926401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32626618e+00 8.72679080e-01 7.79531913e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.053195906 -0.041407300 -0.023905724 -0.002303315 0.072440585 -0.007017701 0.014013263 -0.007541069 0.006793974 0.009307701 -0.080940147 -0.022794520 -0.006037339 -0.004333109 0.006985494 0.001985607 -0.005986717 0.001241600 -0.002300588 -0.002630473 -0.007281960 0.003976452 0.007397193 0.013482807 0.017669913 0.001702332 0.004304894 0.007184729 -0.000844280 0.006254409 0.002605790 0.003214847 -0.008113906 0.008017852 0.000609957 -0.002280143 0.032276003 0.043902376 0.015594517 -0.011583972 -0.054686092 0.000260196 -0.010361427 0.069683736 0.021926336 -0.000424424 0.001290342 -0.001608525 -0.002411999 0.001439243 0.002132682 -0.001302733 0.001149586 0.000015445 0.000751784 0.000342545 0.002257921 0.002610715 -0.000002621 -0.010585172 -0.010587889 -0.001590487 0.000450058 -0.002635765 -0.002029769 -0.001172759 -0.000742734 0.000070913 0.000124263 0.000202168 0.001305870 -0.000322951 0.000881611 0.000577736 0.000138403 -0.000797482 -0.000072659 0.000505093 0.000279480 0.000570971 0.000094739 -0.001609267 -0.001183105 0.000226848 0.004531771 -0.002450404 0.002293681 0.080940147 0.018879361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.649340436728 -686.649390279122 -0.000049842395 -686.649389927805 0.000000351318 -686.649390403355 -0.000000475551 -686.649391316710 -0.000000913355 -686.649391321743 -0.000000005033 -686.649391322674 -0.000000000931 -686.649391322811 -0.000000000137 -686.649391322830 -0.000000000019 -686.649391323 9 6.832443301561e+02 -3.633775453951e+03 1.246655201414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 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 -18.784106 -18.779043 -14.075542 -14.029079 -10.053252 -10.045969 -9.983816 -9.963521 -9.962858 -9.940670 -9.918846 -9.916115 -9.911258 -9.909589 -9.906149 -1.005068 -0.987114 -0.884689 -0.852390 -0.806099 -0.746729 -0.716182 -0.692744 -0.664447 -0.620405 -0.583317 -0.566609 -0.555282 -0.517941 -0.486405 -0.480103 -0.456886 -0.446587 -0.437417 -0.417752 -0.409124 -0.402356 -0.393465 -0.391384 -0.385173 -0.356724 -0.353819 -0.350263 -0.346070 -0.329960 -0.322786 -0.313311 -0.308901 -0.304499 -0.292305 -0.287757 -0.282383 -0.272405 -0.254036 -0.235898 -0.099953 -0.044611 -0.030723 -0.025192 0.042390 0.059838 0.065240 0.077700 0.081046 0.085827 0.096833 0.102463 0.104368 0.110439 0.123467 0.130105 0.133570 0.145029 0.152662 0.157179 0.164798 0.172040 0.177618 0.181742 0.196927 0.198514 0.203002 0.207113 0.211951 0.216668 0.226664 0.239066 0.251706 0.261511 0.268076 0.277429 0.287908 0.302542 0.307683 0.321737 0.337948 0.338995 0.347125 0.358179 0.364341 0.377934 0.389097 0.395989 0.409126 0.410323 0.427903 0.430477 0.451619 0.458419 0.470699 0.475053 0.480101 0.486720 0.498082 0.519512 0.527347 0.540459 0.551435 0.562397 0.588908 0.591919 0.639951 0.669583 0.686765 0.702907 0.732047 0.749365 0.760059 0.775800 0.790124 0.804846 0.814178 0.821091 0.847829 0.864917 0.882639 0.894775 0.919337 0.950695 0.968831 0.976156 1.007941 1.013558 1.032759 1.048116 1.095136 1.102000 1.109323 1.123286 1.151481 1.168214 1.183946 1.192960 1.229730 1.322061 1.345137 1.351678 1.382990 1.396874 1.440874 1.457123 1.652645 1.670782 22.345150 22.433244 22.487997 22.528660 22.586657 22.594774 22.638360 22.647745 22.655031 22.663132 22.682136 31.442604 31.484219 41.513465 41.520900 29.116791 29.116994 22.043104 22.047686 15.956889 15.957257 15.955444 15.948330 15.959803 15.954306 15.956865 15.956708 15.958004 15.958069 15.958380 2.422306 2.618726 2.246342 2.172660 1.447894 1.422479 1.612622 1.387062 1.471279 1.889945 1.369655 1.448631 1.427825 1.275870 1.157101 1.440120 1.107052 1.326414 1.339468 1.395196 1.393060 1.860323 1.416016 1.291128 1.952394 1.357708 1.329534 1.523407 1.348922 1.405495 1.213509 1.911745 1.450014 1.476962 1.166105 1.471218 1.359571 2.177635 2.259965 2.434176 2.194715 2.042030 1.889910 1.840664 1.436623 1.210144 1.306500 1.134841 1.269515 1.239046 1.300829 1.426321 1.224890 1.847724 1.097952 1.433829 1.355912 1.477762 1.801730 1.613952 1.328107 1.357246 1.310640 1.617128 1.630272 1.409919 1.585387 1.312989 1.617108 1.458188 1.247221 1.607401 1.737943 1.345545 1.643495 1.922994 1.467327 1.542516 1.538523 1.568804 1.738243 1.672784 2.010488 1.876913 1.808480 2.217799 1.926808 1.738360 2.056608 2.114149 2.686706 2.634102 1.996677 2.313912 2.115143 2.424415 2.654057 2.519592 2.051673 1.915743 2.169516 2.148589 1.915501 2.127103 2.159586 2.120694 2.184647 2.007765 1.961411 1.835310 2.206366 2.354268 2.615868 2.234590 2.931899 2.713133 2.629697 3.358152 2.776705 2.902571 2.974988 2.767557 2.790163 3.226877 3.002203 2.965445 3.130183 3.143699 3.032295 2.994134 2.678632 2.775467 2.660988 2.923291 2.778519 2.791026 2.799374 2.736388 2.788038 2.996275 3.377739 3.417592 3.186793 2.865220 3.387574 3.031045 5.128252 5.164340 57.414392 57.403086 57.407762 57.413933 57.409120 57.412784 57.394884 57.397743 57.368935 57.382788 57.391226 80.074920 80.059923 105.844347 105.843430 6.832443301561D+02 PT1817.700S 2018-01-29T12:30:30.000+01:00 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 27 28 29 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.147176 -0.171689 -0.389764 0.036257 0.373356 -0.498751 -0.486236 -0.240391 -0.602088 -0.429071 -0.426631 -0.393212 0.118983 0.125884 -0.214144 0.243968 0.204872 0.224369 0.241816 0.289331 0.260512 0.262195 0.211525 0.212380 0.206738 0.215807 0.212143 0.204719 0.354294 0.00000 -10.04597 -9.98382 -9.96352 -9.96286 -9.94067 -9.91885 -9.91611 -9.91126 -9.90959 -9.90615 -1.00507 -0.98711 -0.88469 -0.85239 -0.80610 -0.74673 -0.71618 -0.69274 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1.03276 1.04812 1.09514 1.10200 1.10932 1.12329 1.15148 1.16821 1.18395 1.19296 1.22973 1.32206 1.34514 1.35168 1.38299 1.39687 1.44087 1.45712 1.65264 1.67078 22.34515 22.43324 22.48800 22.52866 22.58666 22.59477 22.63836 22.64775 22.65503 22.66313 22.68214 31.44260 31.48422 41.51347 41.52090 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 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 -18.78411 -18.77904 -14.07554 -14.02908 -10.05325 -10.04597 -9.98382 -9.96352 -9.96286 -9.94067 -9.91885 -9.91611 -9.91126 -9.90959 -9.90615 -1.00507 -0.98711 -0.88469 -0.85239 -0.80610 -0.74673 -0.71618 -0.69274 -0.66445 -0.62040 -0.58332 -0.56661 -0.55528 -0.51794 -0.48640 -0.48010 -0.45689 -0.44659 -0.43742 -0.41775 -0.40912 -0.40236 -0.39346 -0.39138 -0.38517 -0.35672 -0.35382 -0.35026 -0.34607 -0.32996 -0.32279 -0.31331 -0.30890 -0.30450 -0.29230 -0.28776 -0.28238 -0.27240 -0.25404 -0.23590 -0.09995 -0.04461 -0.03072 -0.02519 0.04239 0.05984 0.06524 0.07770 0.08105 0.08583 0.09683 0.10246 0.10437 0.11044 0.12347 0.13011 0.13357 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13256 0.85911 0.98093 0.85421 1.09421 1.25073 1.02169 0.26864 0.37746 0.33608 1.13255 0.85913 0.97846 0.85688 1.27845 1.04849 1.04216 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0.81371 0.78197 0.33687 0.78881 0.93271 0.79196 0.22522 0.12270 0.22291 0.51194 0.24757 0.51407 0.28663 0.51504 0.26724 0.51178 0.25369 0.50069 0.20861 0.50816 0.22362 0.50548 0.23848 0.51382 0.27529 0.51574 0.27493 0.51490 0.27927 0.51373 0.27196 0.51467 0.27322 0.51268 0.28679 0.48016 0.16047 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.175602 -0.203479 -0.353267 0.006262 0.345537 -0.481954 -0.469438 -0.225738 -0.586505 -0.420756 -0.419510 -0.390385 0.121055 0.125876 -0.191460 0.240499 0.199300 0.217715 0.234529 0.290704 0.268212 0.256039 0.210891 0.209327 0.205825 0.214309 0.212107 0.200537 0.359372 0.00000 1.34753782e+00 8.84153030e-01 7.56447201e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4251 2.2473 1.9227 4.5253 -90.6036 -117.6800 -83.9539 -4.9720 -2.7910 -3.0247 6.8089 -20.2675 13.4586 -4.9720 -2.7910 -3.0247 -1.0205 2.0770 3.6512 19.0316 21.7404 4.8508 -10.2150 0.3584 4.0786 7.9724 -2069.0384 -1894.0990 -436.6939 -69.8650 -16.6334 41.9787 -16.7909 -9.5328 2.4055 -586.1883 -408.8741 -308.6326 -25.3544 0.4263 0.4033 0 -686.6493913 6.424E-9 3.25E-5 5.0622228,-15.0683646,10.0061418,-3.6965268,-2.075048,-2.2487837 C01 [X(C11H14N2O2)] 1.3475378 0.884153 0.7564472 @ -0.000016087 -0.000004648 -0.000002740 -0.000003587 0.000018043 -0.000059428 0.000029787 0.000019695 0.000005154 0.000026100 -0.000167549 -0.000042986 0.000052032 -0.000030331 -0.000008367 -0.000020328 0.000002652 -0.000014459 0.000001544 0.000004231 0.000016528 -0.000015684 0.000020806 0.000013620 -0.000013636 0.000016159 -0.000021629 -0.000001918 -0.000003281 -0.000001157 0.000014560 0.000000356 0.000005061 -0.000008977 0.000010657 0.000015439 0.000011691 -0.000055949 -0.000064214 -0.000001329 0.000013634 0.000092733 0.000002220 0.000165552 0.000007688 -0.000004546 0.000001089 0.000000678 -0.000009741 0.000000902 0.000017074 0.000001990 0.000003924 -0.000003432 0.000009620 -0.000011717 -0.000008615 0.000004019 0.000004586 -0.000002177 -0.000019864 0.000002818 0.000008987 -0.000029109 -0.000018415 0.000005192 -0.000005819 0.000000698 0.000012256 -0.000005463 0.000002743 0.000015989 0.000004571 0.000011251 0.000001297 0.000007401 0.000002748 0.000008817 0.000006820 0.000011472 0.000015526 0.000006774 -0.000003890 0.000008048 -0.000023042 -0.000018236 -0.000020882 192.1298999999999 AuxInfo=1/0/N:12,10,11,6,7,9,15,8,14,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:7.2,9.3,10.3,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCC3C3C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s10s11;s1s3s8;s2s3s9;s4s8;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000246765 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:12,10,11,6,7,9,15,8,14,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:7.2,9.3,10.3,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCC3C3C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s10s11;s1s3s8;s2s3s9;s4s8;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3305.inp" -scrdir="/scratch/" chk=000246765-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 000246765 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000270 0.000074 0.013205 0.003150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.197678e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1017.2265084469 178 416 178 55 55 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 29 29 29 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 0 192.1298999999999 AuxInfo=1/0/N:12,10,11,6,7,9,15,8,14,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:7.2,9.3,10.3,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCC3C3C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s10s11;s1s3s8;s2s3s9;s4s8;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.629000 0.000000 2.317498 2.314664 0.000000 3.569443 6.751002 4.836557 0.000000 3.745250 3.738941 2.877008 3.575358 0.000000 4.998152 4.987467 4.353261 3.754486 1.557979 0.000000 4.066561 4.136925 3.356751 3.823402 1.559316 2.545758 0.000000 2.480013 4.197813 2.489591 2.664483 1.578296 2.553560 2.579443 0.000000 4.209893 2.458807 2.489582 4.977876 1.555259 2.548108 2.579545 2.501837 0.000000 6.297234 5.406169 5.330572 5.053681 2.589013 1.547504 2.985849 3.956429 3.151916 0.000000 5.585617 4.641714 4.557032 5.097788 2.589907 2.978766 1.548257 3.972955 3.184503 2.552616 0.000000 6.474729 5.695749 5.596874 5.211697 3.025701 2.550044 2.558390 4.439170 3.773269 1.546627 1.546633 0.000000 1.253564 3.645768 1.407357 3.528592 2.612620 3.955184 3.151376 1.547939 2.957128 5.196901 4.615303 5.473702 0.000000 3.652821 1.257102 1.415313 5.509613 2.593715 3.934400 3.182105 2.941760 1.521544 4.597687 3.979933 4.956177 2.536613 0.000000 2.814946 5.594145 3.725749 1.191572 2.545057 3.011793 3.056041 1.473326 3.845900 4.419658 4.445201 4.714590 2.476725 4.345116 0.000000 5.054076 5.873633 4.900134 3.012331 2.180429 1.108285 2.817241 2.720325 3.496221 2.169185 3.373676 2.810028 4.207930 4.741900 2.585833 0.000000 5.251489 5.154528 4.579975 4.154954 2.196145 1.109533 3.511892 2.796169 2.736979 2.194031 3.992644 3.514671 4.208043 4.133272 3.378360 1.780522 0.000000 3.639877 3.649882 2.811934 4.273402 2.207384 3.516888 1.107921 2.853575 2.795145 3.995584 2.188401 3.515977 2.834164 2.823687 3.460378 3.834356 4.368742 0.000000 4.085994 5.139668 3.997530 3.091609 2.176556 2.817112 1.108328 2.734637 3.516112 3.390180 2.172000 2.828266 3.422011 4.109996 2.627941 2.635061 3.827200 1.776698 0.000000 2.988170 4.422266 2.902880 3.170086 2.181933 2.730208 3.519645 1.113489 2.689032 4.206313 4.759431 5.018601 2.139515 3.225802 2.090269 2.996699 2.506863 3.855398 3.743596 0.000000 5.194863 2.592919 3.340539 5.786473 2.213026 2.868171 2.810987 3.490957 1.101202 2.889186 2.841082 3.392694 3.955716 2.118049 4.720658 3.897795 3.162648 3.074764 3.854153 3.728790 0.000000 4.589300 2.930282 3.000043 5.267791 2.192984 2.706887 3.532334 2.781656 1.110372 3.426198 4.118274 4.410575 3.375508 2.134800 4.136488 3.690223 2.424885 3.844188 4.348512 2.498556 1.768719 0.000000 7.144366 6.433302 6.325394 5.468681 3.532936 2.176504 3.982269 4.725626 4.133585 1.106347 3.512401 2.190457 6.088348 5.621392 4.997859 2.470716 2.515740 5.035702 4.203332 4.839592 3.891734 4.217287 0.000000 6.614705 4.906693 5.282161 5.886440 2.897223 2.196204 3.421997 4.347216 2.870323 1.108518 2.853353 2.184774 5.423291 4.300744 5.101699 3.094479 2.522566 4.258803 4.091922 4.484641 2.316140 3.048014 1.772954 0.000000 5.905716 3.998790 4.457195 5.933290 2.908153 3.428812 2.195692 4.372809 2.919528 2.859387 1.108551 2.185436 4.841908 3.597769 5.133109 4.088769 4.272200 2.510971 3.095047 5.047737 2.262779 3.862289 3.869107 2.714882 0.000000 6.048267 5.320500 5.192004 5.532532 3.531936 3.970781 2.174455 4.746031 4.176191 3.511616 1.106376 2.189498 5.225729 4.750621 5.031635 4.178398 5.028674 2.507662 2.466888 5.643449 3.832627 5.166383 4.352469 3.865347 1.770553 0.000000 7.510714 6.267409 6.477390 6.294297 4.031595 3.511653 3.517198 5.503600 4.539666 2.190757 2.189858 1.106393 6.485336 5.695289 5.820911 3.819672 4.358691 4.354592 3.836210 6.044127 3.935506 5.147190 2.542361 2.496952 2.493012 2.542178 0.000000 6.565859 6.510211 6.071261 4.756408 3.428962 2.826659 2.839969 4.590781 4.503165 2.178563 2.178999 1.109306 5.706166 5.650895 4.508951 2.632781 3.833770 3.842459 2.659009 5.229351 4.317416 5.117828 2.490818 3.093167 3.093442 2.488075 1.779564 0.000000 2.506736 2.500387 1.028386 5.570021 3.883658 5.377570 4.184326 3.420390 3.415600 6.315952 5.340656 6.496788 2.073989 2.083739 4.529566 5.901928 5.599391 3.451127 4.788283 3.801952 4.157345 3.892375 7.329582 6.224615 5.173656 5.858902 7.339087 6.973766 0.000000 C11H14N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:12,10,11,6,7,9,15,8,14,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:7.2,9.3,10.3,12.1,14.1,15.1/rA:29O1O1NN1CCCCCCCCC3C3C2HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s10s11;s1s3s8;s2s3s9;s4s8;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7547944 0.5772485 0.3902323 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= 7021 NPrTT= 35868 LenC2= 6639 LenP2D= 23015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.63D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 177 177 177 177 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.271233889623 -685.969623572002 0.301610317620 -686.523607754217 -0.553984182215 -686.635109092769 -0.111501338552 -686.645093583486 -0.009984490717 -686.648651803553 -0.003558220067 -686.649342660413 -0.000690856859 -686.649391102716 -0.000048442304 -686.649394174985 -0.000003072269 -686.649401117838 -0.000006942853 -686.649400109838 0.000001008000 -686.649401379877 -0.000001270039 -686.649401363873 0.000000016005 -686.649401383463 -0.000000019590 -686.649401387995 -0.000000004532 -686.649401388045 -0.000000000050 -686.649401388032 0.000000000013 -686.649401388 17 6.832443711693e+02 -3.633775482194e+03 1.246655201190e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782492. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 2.53D+02 9.64D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.63D+02 2.28D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 6.29D-01 9.00D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 2.90D-04 1.86D-03. 54 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 4.43D-08 6.08D-05. 7 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 6.06D-12 3.06D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 1.59D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 411 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.007 -3.310 147.822 -5.734 3.543 98.743 199.563 -14.893 307.808 -15.339 20.651 167.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1747.600S 2018-01-29T12:38:04.000+01:00 -18.78410 -18.77904 -14.07554 -14.02908 -10.05325 -10.04597 -9.98382 -9.96352 -9.96286 -9.94067 -9.91885 -9.91610 -9.91126 -9.90959 -9.90615 -1.00507 -0.98711 -0.88469 -0.85239 -0.80610 -0.74673 -0.71618 -0.69275 -0.66445 -0.62040 -0.58332 -0.56661 -0.55528 -0.51794 -0.48641 -0.48010 -0.45688 -0.44659 -0.43742 -0.41775 -0.40912 -0.40236 -0.39347 -0.39139 -0.38517 -0.35673 -0.35382 -0.35026 -0.34607 -0.32996 -0.32279 -0.31331 -0.30890 -0.30450 -0.29231 -0.28776 -0.28238 -0.27240 -0.25404 -0.23590 -0.09995 -0.04461 -0.03072 -0.02519 0.04238 0.05984 0.06524 0.07770 0.08105 0.08583 0.09683 0.10247 0.10437 0.11044 0.12347 0.13010 0.13357 0.14503 0.15266 0.15718 0.16480 0.17204 0.17761 0.18174 0.19692 0.19851 0.20300 0.20712 0.21195 0.21667 0.22666 0.23906 0.25170 0.26152 0.26808 0.27743 0.28791 0.30255 0.30768 0.32174 0.33795 0.33899 0.34711 0.35818 0.36434 0.37794 0.38909 0.39600 0.40913 0.41033 0.42790 0.43047 0.45162 0.45842 0.47071 0.47505 0.48011 0.48671 0.49808 0.51952 0.52730 0.54047 0.55141 0.56239 0.58890 0.59192 0.63996 0.66958 0.68675 0.70292 0.73205 0.74934 0.76006 0.77582 0.79012 0.80485 0.81420 0.82110 0.84784 0.86492 0.88263 0.89476 0.91934 0.95070 0.96883 0.97614 1.00794 1.01356 1.03276 1.04811 1.09513 1.10201 1.10932 1.12330 1.15148 1.16823 1.18394 1.19296 1.22971 1.32205 1.34513 1.35168 1.38299 1.39687 1.44087 1.45711 1.65266 1.67077 22.34515 22.43324 22.48800 22.52866 22.58666 22.59477 22.63836 22.64774 22.65503 22.66313 22.68214 31.44261 31.48423 41.51347 41.52090 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.175582 -0.203490 -0.353128 0.006265 0.345431 -0.482249 -0.469496 -0.225487 -0.586448 -0.420680 -0.419424 -0.390398 0.120880 0.125809 -0.191469 0.240547 0.199367 0.217730 0.234537 0.290693 0.268211 0.256093 0.210885 0.209324 0.205803 0.214305 0.212093 0.200529 0.359348 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 O O N N C C C C C C C C C C C -0.175582 -0.203490 0.006220 0.006265 0.345431 -0.042335 -0.017229 0.065206 -0.062144 -0.000471 0.000684 0.022224 0.120880 0.125809 -0.191469 0.00000 1.27497510e+00 -9.94039196e-01 -7.45865363e-01 1.31006725e+02 -3.30976813e+00 1.47822299e+02 -5.73435480e+00 3.54293714e+00 9.87431453e+01 -17.2431 -0.0010 -0.0004 0.0003 7.1708 14.4820 45.4647 81.5212 108.4685 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 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 45.4501 81.4951 108.4487 130.4371 141.2110 156.0268 211.6677 254.3177 272.8903 309.4076 332.9933 364.8953 385.5449 398.3355 435.9530 443.3788 471.1521 501.7112 516.1966 559.3646 586.7811 653.3302 676.3155 747.9065 788.7168 803.7469 819.4783 846.5373 851.8786 871.3877 913.0197 935.3933 936.1571 969.0541 991.6781 1032.0286 1054.5991 1072.5305 1081.1967 1108.1078 1134.0849 1157.4446 1172.0148 1195.0097 1229.8927 1245.6705 1259.3267 1272.4809 1278.8556 1303.2512 1313.0851 1321.6218 1332.6097 1338.6924 1346.4902 1355.0969 1361.5689 1378.3182 1444.4086 1462.4717 1466.1792 1477.0191 1478.6550 1485.9108 1641.2400 1644.9147 2208.9058 2945.5668 2965.0663 2973.9778 2974.7198 2976.1453 2978.4368 2981.5433 3023.9176 3030.4591 3037.3950 3040.4410 3050.7905 3090.3498 3481.3513 11.6554 4.2896 4.8147 4.9997 4.8576 5.4163 2.8723 2.5239 3.2207 3.5482 4.5394 2.3560 3.4565 4.3338 4.8079 3.9938 3.7015 2.3512 3.2067 3.3210 4.5303 3.3294 5.5984 2.9724 1.4931 1.4433 2.6415 2.0414 2.4808 2.4391 2.8123 1.6177 2.1568 2.5913 1.9992 2.7145 2.1349 1.9284 2.1135 1.9058 1.4565 1.4063 1.8417 1.4265 1.8701 1.7407 1.3587 1.4808 1.6008 2.0149 2.1208 2.0132 1.3702 1.3695 1.4796 1.4145 1.4607 1.7822 1.0800 1.0839 1.0885 1.0814 1.0862 1.0895 10.2974 6.0074 12.5786 1.0798 1.0599 1.0608 1.0659 1.0646 1.0658 1.0644 1.0990 1.1002 1.0950 1.1013 1.1033 1.0904 1.0761 0.0142 0.0168 0.0334 0.0501 0.0571 0.0777 0.0758 0.0962 0.1413 0.2001 0.2966 0.1848 0.3027 0.4052 0.5384 0.4626 0.4841 0.3487 0.5034 0.6122 0.9190 0.8373 1.5087 0.9796 0.5472 0.5493 1.0451 0.8619 1.0607 1.0912 1.3813 0.8340 1.1137 1.4337 1.1584 1.7034 1.3990 1.3070 1.4557 1.3788 1.1037 1.1100 1.4905 1.2002 1.6667 1.5914 1.2696 1.4127 1.5425 2.0163 2.1545 2.0718 1.4336 1.4460 1.5805 1.5304 1.5955 1.9949 1.3275 1.3659 1.3787 1.3900 1.3993 1.4173 16.3426 9.5768 36.1607 5.5197 5.4900 5.5280 5.5573 5.5557 5.5707 5.5748 5.9211 5.9529 5.9523 5.9984 6.0503 6.1357 7.6839 1.1268 0.2445 6.6120 5.3352 2.1625 1.6408 0.2368 0.5942 0.6064 2.4119 10.5388 2.8463 3.9382 7.6732 3.2912 3.0442 2.4306 1.5887 6.4448 2.6524 3.3168 0.4542 15.4298 10.4491 4.4800 92.1501 7.9567 8.7606 2.5315 3.1632 2.0050 10.7993 0.7863 7.8304 1.0878 3.7034 2.0432 1.8421 10.5260 0.0073 0.9866 2.5138 8.6182 31.4412 115.0584 41.8114 6.3487 44.3358 61.9637 35.5702 56.0148 29.1069 0.9385 0.1427 1.3787 11.5747 3.8392 7.0059 12.1684 8.6228 5.6685 17.3049 5.7443 7.7052 173.7634 396.0866 3.9095 4.0414 28.8768 23.5391 28.6743 12.0435 20.7720 25.1358 43.4788 20.6816 56.2739 13.8075 83.3164 5.9533 47.6578 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.21 -0.03 0.47 -0.14 -0.03 -0.37 0.01 -0.03 0.03 -0.02 0.06 -0.43 0.00 -0.01 0.02 0.01 0.00 0.05 -0.05 0.02 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