Gaussian 09 GINC-KIMIK2025 CBGUSER 000271720 EM64L-G09RevD.01 15-Mar-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 324.20629999999977 0 1 AuxInfo=1/0/N:15,24,11,9,18,19,13,14,25,21,22,16,12,23,10,17,20,5,6,8,7,3,4,1,2/E:(5,6)(7,8)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1,23.1,24.1,25.1/rA:43O1O1O1O1N2NNNCC3CC3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s5s9;s9;s10;s12;s12;s11;;s6;s13s16;s14s16;s7s17;s17;s20;s8s22;s16;s21s23;s9;s9;s11;s11;s13;s14;s15;s15;s15;s18;s19;s6;s21;s22;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12629.inp" -scrdir="/scratch/" chk=000271720.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 000271720 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 20 21 21 22 22 23 24 24 24 25 7 7 8 8 6 10 17 37 20 23 10 11 26 27 12 15 28 29 13 14 18 30 19 31 32 33 34 18 19 24 20 21 35 36 22 25 38 23 39 25 40 41 42 43 1.2164 1.236 1.2207 1.2204 1.3842 1.3083 1.377 1.0513 1.452 1.4671 1.5077 1.5373 1.1119 1.111 1.4855 1.5246 1.1094 1.1084 1.4046 1.4038 1.3938 1.0907 1.3954 1.091 1.0974 1.0976 1.0961 1.406 1.4042 1.4926 1.4374 1.4374 1.0888 1.0889 1.4135 1.3674 1.097 1.3859 1.1059 1.4281 1.101 1.0987 1.0989 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 5 5 17 1 1 2 3 3 4 10 10 10 11 11 26 5 5 9 9 9 9 15 15 28 10 10 13 12 12 18 12 12 19 11 11 11 32 32 33 18 18 19 6 6 20 13 13 16 14 14 16 7 7 17 17 17 25 20 20 23 8 8 22 16 16 16 40 40 41 21 21 23 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 10 17 37 37 2 20 20 4 23 23 11 26 27 26 27 27 9 12 12 15 28 29 28 29 29 13 14 14 18 30 30 19 31 31 32 33 34 33 34 34 19 24 24 20 21 21 16 35 35 16 36 36 17 22 22 25 38 38 23 39 39 22 25 25 40 41 42 41 42 42 23 43 43 120.4409 118.3823 121.62 119.9972 123.1939 118.793 118.0131 124.8749 117.5267 117.5984 111.6711 110.243 110.6683 109.5862 110.3149 104.0945 127.3214 115.3803 117.2969 111.3314 109.6052 110.5477 109.9622 109.6217 105.6163 119.7784 120.4963 119.7252 120.0828 120.0646 119.8515 120.0735 119.9402 119.986 111.0746 111.8378 112.0677 106.9024 107.2505 107.4305 119.3679 120.2934 120.3352 120.0756 121.756 118.1684 120.376 119.7225 119.9013 120.3725 119.6443 119.9829 123.387 116.9474 119.6655 121.2528 118.1551 120.5919 120.3905 119.2218 120.3877 120.3143 119.1319 120.5538 110.7304 112.5037 112.4129 107.046 107.015 106.8034 119.9688 121.5697 118.4614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 10 10 6 6 5 5 37 37 1 1 2 2 3 3 4 4 11 11 26 26 27 27 10 10 10 26 26 26 27 27 27 5 5 9 9 9 9 9 28 28 28 29 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 19 19 24 24 18 18 24 24 18 18 18 19 19 19 6 6 21 21 6 6 20 20 7 7 17 17 17 17 38 38 20 20 39 39 8 8 22 22 5 5 5 5 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 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 10 10 17 17 17 17 20 20 20 20 23 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 24 24 24 24 24 24 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 23 23 23 23 25 25 25 25 17 37 9 12 20 21 20 21 17 22 17 22 22 25 22 25 5 12 5 12 5 12 15 28 29 15 28 29 15 28 29 13 14 13 14 32 33 34 32 33 34 32 33 34 18 30 18 30 19 31 19 31 16 35 16 35 16 36 16 36 13 35 13 35 14 36 14 36 40 41 42 40 41 42 7 22 7 22 25 38 25 38 23 39 23 39 23 43 23 43 8 25 8 25 21 43 21 43 -179.6671 0.0619 0.2242 -179.3299 -179.5205 0.5164 0.7459 -179.2172 179.8595 -0.0956 -0.1505 179.8944 179.887 -0.1481 -0.0972 179.8677 77.7452 -102.7082 -160.1812 19.3655 -45.5658 133.9808 -175.6729 62.4459 -53.5743 61.8765 -60.0047 -176.0249 -52.1617 -174.0429 69.9369 -130.5751 49.4625 49.824 -130.1384 -178.4774 62.1755 -58.5333 -56.8034 -176.1505 63.1407 58.8897 -60.4573 178.8339 -179.6627 0.7117 0.2999 -179.3256 179.4119 -0.7839 -0.5505 179.2537 0.0196 -179.8659 179.646 -0.2395 0.4827 -179.7328 -179.3214 0.463 -0.09 179.7953 179.2276 -0.8871 -0.1617 -179.9454 -179.479 0.7373 -90.5428 29.1972 149.8178 88.7682 -151.4919 -30.8713 -0.0267 179.9272 179.9377 -0.1083 -179.9457 0.2566 0.0905 -179.7072 179.9816 -0.007 0.0248 -179.9638 0.0118 -179.96 179.8046 -0.1672 -179.9555 0.0801 0.0329 -179.9314 179.9359 -0.0915 -0.0994 179.8733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 258 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 13844 LenP2D= 42738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.08D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00127 0.00309 0.00370 0.00804 0.00917 0.01135 0.01478 0.01528 0.01588 0.01630 0.01711 0.01750 0.01768 0.01822 0.01922 0.02014 0.02032 0.02047 0.02082 0.02088 0.02092 0.02116 0.02123 0.02127 0.02166 0.02242 0.02287 0.03633 0.04107 0.04770 0.04878 0.05182 0.05530 0.05584 0.05650 0.07060 0.07256 0.08223 0.09518 0.09589 0.09694 0.12160 0.13753 0.15781 0.15854 0.15934 0.15954 0.15991 0.16000 0.16002 0.16006 0.16008 0.16022 0.16034 0.16048 0.16067 0.16107 0.20674 0.21863 0.21978 0.22318 0.22493 0.22752 0.23001 0.23522 0.23952 0.24367 0.24542 0.24912 0.24986 0.25001 0.25052 0.25139 0.25492 0.27037 0.28585 0.30005 0.30078 0.32149 0.32263 0.32622 0.32683 0.32806 0.32939 0.33065 0.33429 0.33554 0.33825 0.33859 0.33905 0.33981 0.34020 0.34074 0.34351 0.34783 0.34817 0.34944 0.35080 0.36011 0.36313 0.37429 0.38695 0.40079 0.40494 0.40994 0.41654 0.42547 0.43705 0.44385 0.44955 0.45904 0.46700 0.47213 0.49526 0.49993 0.50161 0.64883 0.74126 0.83048 0.95048 0.96283 1.06843 RFO step: Lambda=-5.99103905D-09. 1 2 3 0.00423542 0.00003833 0.00000000 0.00003703 0.00000006 0.00000006 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D93 D94 D95 D96 D97 D98 2.43254 2.49492 2.44741 2.44329 2.62003 2.52096 2.59793 1.96691 2.75798 2.78300 2.87800 2.94851 2.08449 2.09558 2.80279 2.91482 2.09205 2.09252 2.68816 2.69691 2.66599 2.06903 2.65238 2.06645 2.08758 2.08948 2.09053 2.67741 2.68985 2.86596 2.73567 2.71119 2.07180 2.07289 2.66896 2.62813 2.06194 2.64343 2.06527 2.69369 2.09220 2.08474 2.08891 2.06560 2.04224 2.10120 2.17794 2.00396 2.12673 2.08837 2.06809 2.16613 2.05237 2.06468 1.97401 1.91926 1.92934 1.90390 1.89747 1.83445 2.15375 2.02361 2.10553 1.95040 1.90349 1.91791 1.92514 1.90988 1.85461 2.12069 2.10799 2.05445 2.11098 2.10314 2.06896 2.11198 2.06748 2.10372 1.93570 1.93613 1.94331 1.87958 1.88144 1.88522 2.05440 2.11960 2.10913 2.11853 2.11134 2.05331 2.11718 2.08309 2.08292 2.11734 2.08489 2.08095 2.13381 2.03756 2.11181 2.11616 2.04621 2.12081 2.07869 2.09414 2.11036 2.07967 2.08392 2.11960 1.93766 1.94881 1.94363 1.87773 1.86664 1.88587 2.08677 2.12118 2.07523 3.11899 -0.03755 0.00780 3.12295 3.13747 -0.00309 0.00941 -3.13115 3.12852 -0.01241 -0.01483 3.12744 3.14141 -0.00084 -0.00016 3.14077 1.46695 -1.64701 -2.68308 0.48615 -0.66530 2.50393 -3.04963 1.10051 -0.92595 1.09184 -1.04120 -3.06766 -0.89965 -3.03270 1.22403 -2.95543 0.17422 0.16050 -2.99303 -3.10425 1.09096 -1.00918 -0.98367 -3.07164 1.11140 1.05062 -1.03735 -3.13749 3.12998 0.00388 -0.00002 -3.12613 -3.13495 0.01071 -0.00486 3.14080 0.00650 -3.13373 3.13290 -0.00733 0.00341 -3.13561 3.14086 0.00183 -0.00786 3.13237 3.12257 -0.02038 0.00295 -3.14121 -3.12755 0.01148 -1.89590 0.19949 2.30937 1.23419 -2.95361 -0.84373 -0.00410 3.13680 3.13650 -0.00579 -3.13876 0.00476 0.00383 -3.13584 -3.13862 0.00216 0.00363 -3.13878 0.00023 -3.14155 3.13981 -0.00197 3.14155 0.00063 0.00078 -3.14014 3.13969 -0.00172 -0.00258 3.13920 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00002 0.00004 0.00004 0.00002 0.00005 0.00009 0.00012 -0.00004 -0.00003 -0.00011 -0.00010 -0.00059 -0.00052 -0.00068 -0.00052 -0.00045 -0.00061 0.00007 0.00005 0.00004 0.00001 -0.00005 -0.00006 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00008 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00005 0.00006 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00004 0.00017 0.00000 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 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-0.00004 -0.00004 0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 2.43250 2.49500 2.44740 2.44328 2.62004 2.52095 2.59792 1.96693 2.75795 2.78302 2.87800 2.94848 2.08450 2.09558 2.80279 2.91483 2.09205 2.09252 2.68811 2.69696 2.66605 2.06903 2.65232 2.06645 2.08758 2.08948 2.09053 2.67736 2.68991 2.86597 2.73567 2.71119 2.07178 2.07291 2.66896 2.62813 2.06194 2.64343 2.06527 2.69369 2.09208 2.08470 2.08908 2.06560 2.04219 2.10122 2.17795 2.00393 2.12671 2.08841 2.06807 2.16614 2.05237 2.06467 1.97403 1.91923 1.92935 1.90391 1.89745 1.83446 2.15375 2.02363 2.10550 1.95039 1.90352 1.91789 1.92513 1.90987 1.85462 2.12068 2.10800 2.05445 2.11098 2.10316 2.06895 2.11199 2.06746 2.10372 1.93570 1.93613 1.94331 1.87958 1.88145 1.88521 2.05440 2.11968 2.10905 2.11851 2.11136 2.05332 2.11719 2.08308 2.08291 2.11733 2.08487 2.08097 2.13381 2.03756 2.11182 2.11616 2.04621 2.12081 2.07869 2.09415 2.11035 2.07966 2.08391 2.11961 1.93790 1.94878 1.94344 1.87814 1.86651 1.88558 2.08677 2.12118 2.07524 3.11896 -0.03763 0.00777 3.12291 3.13746 -0.00309 0.00943 -3.13112 3.12853 -0.01240 -0.01480 3.12746 3.14141 -0.00085 -0.00017 3.14076 1.46707 -1.64688 -2.68294 0.48629 -0.66518 2.50406 -3.04992 1.10022 -0.92626 1.09156 -1.04149 -3.06797 -0.89994 -3.03298 1.22372 -2.95586 0.17401 0.16007 -2.99325 -3.10442 1.09079 -1.00934 -0.98381 -3.07179 1.11127 1.05048 -1.03749 -3.13762 3.13021 0.00389 0.00000 -3.12632 -3.13517 0.01070 -0.00487 3.14099 0.00637 -3.13394 3.13299 -0.00732 0.00352 -3.13541 3.14075 0.00182 -0.00765 3.13266 3.12353 -0.01935 0.00275 -3.14150 -3.12850 0.01044 -1.91467 0.18138 2.29072 1.21618 -2.97096 -0.86161 -0.00413 3.13677 3.13645 -0.00583 -3.13874 0.00477 0.00385 -3.13582 -3.13860 0.00217 0.00365 -3.13877 0.00023 -3.14155 3.13982 -0.00196 3.14156 0.00064 0.00080 -3.14012 3.13967 -0.00174 -0.00260 3.13918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.032683 0.004236 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.490523e-07 Optimization completed on the basis of negligible forces. -- 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 20 21 21 22 22 23 24 24 24 25 7 7 8 8 6 10 17 37 20 23 10 11 26 27 12 15 28 29 13 14 18 30 19 31 32 33 34 18 19 24 20 21 35 36 22 25 38 23 39 25 40 41 42 43 1.2872 1.3203 1.2951 1.2929 1.3865 1.334 1.3748 1.0408 1.4595 1.4727 1.523 1.5603 1.1031 1.1089 1.4832 1.5425 1.1071 1.1073 1.4225 1.4271 1.4108 1.0949 1.4036 1.0935 1.1047 1.1057 1.1063 1.4168 1.4234 1.5166 1.4477 1.4347 1.0963 1.0969 1.4124 1.3907 1.0911 1.3988 1.0929 1.4254 1.1071 1.1032 1.1054 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 5 5 17 1 1 2 3 3 4 10 10 10 11 11 26 5 5 9 9 9 9 15 15 28 10 10 13 12 12 18 12 12 19 11 11 11 32 32 33 18 18 19 6 6 20 13 13 16 14 14 16 7 7 17 17 17 25 20 20 23 8 8 22 16 16 16 40 40 41 21 21 23 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 10 17 37 37 2 20 20 4 23 23 11 26 27 26 27 27 9 12 12 15 28 29 28 29 29 13 14 14 18 30 30 19 31 31 32 33 34 33 34 34 19 24 24 20 21 21 16 35 35 16 36 36 17 22 22 25 38 38 23 39 39 22 25 25 40 41 42 41 42 42 23 43 43 117.0115 120.3901 124.7867 114.8182 121.8524 119.6548 118.4927 124.1103 117.5924 118.2973 113.1023 109.9654 110.5431 109.0852 108.7167 105.1065 123.4007 115.944 120.6378 111.7495 109.0617 109.888 110.3022 109.4278 106.2615 121.5063 120.7787 117.7116 120.9505 120.501 118.5427 121.0075 118.4578 120.5343 110.9072 110.9321 111.3436 107.6921 107.7987 108.0151 117.7087 121.444 120.8441 121.3826 120.9711 117.6463 121.3053 119.352 119.3426 121.3147 119.4554 119.2297 122.2584 116.7436 120.998 121.2472 117.239 121.5137 119.1004 119.9851 120.9144 119.1561 119.3996 121.4443 111.0197 111.6587 111.3618 107.5862 106.9506 108.0524 119.5631 121.5348 118.9021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 10 10 6 6 5 5 37 37 1 1 2 2 3 3 4 4 11 11 26 26 27 27 10 10 10 26 26 26 27 27 27 5 5 9 9 9 9 9 28 28 28 29 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 19 19 24 24 18 18 24 24 18 18 18 19 19 19 6 6 21 21 6 6 20 20 7 7 17 17 17 17 38 38 20 20 39 39 8 8 22 5 5 5 5 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 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 10 10 17 17 17 17 20 20 20 20 23 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 24 24 24 24 24 24 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 23 23 23 23 25 25 25 17 37 9 12 20 21 20 21 17 22 17 22 22 25 22 25 5 12 5 12 5 12 15 28 29 15 28 29 15 28 29 13 14 13 14 32 33 34 32 33 34 32 33 34 18 30 18 30 19 31 19 31 16 35 16 35 16 36 16 36 13 35 13 35 14 36 14 36 40 41 42 40 41 42 7 22 7 22 25 38 25 38 23 39 23 39 23 43 23 43 8 25 8 25 21 43 21 178.7049 -2.1515 0.4469 178.9317 179.764 -0.1769 0.539 -179.4019 179.2508 -0.7109 -0.8495 179.1889 179.9897 -0.0481 -0.0093 179.9529 84.0498 -94.3666 -153.7294 27.8542 -38.1192 143.4645 -174.7309 63.0548 -53.0527 62.5576 -59.6567 -175.7642 -51.5464 -173.7606 70.1318 -169.3335 9.9822 9.1963 -171.488 -177.8605 62.5076 -57.8218 -56.3603 -175.9922 63.6785 60.1962 -59.4357 -179.765 179.3346 0.2221 -0.0014 -179.1139 -179.6193 0.6136 -0.2783 179.9546 0.3726 -179.5497 179.5021 -0.4202 0.1956 -179.6573 179.9578 0.105 -0.4504 179.4718 178.9101 -1.1676 0.169 -179.9778 -179.1956 0.6576 -108.6269 11.4301 132.317 70.7137 -169.2293 -48.3424 -0.2347 179.7253 179.7081 -0.3318 -179.8377 0.2727 0.2192 -179.6704 -179.8297 0.1236 0.2081 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 0 0 0 0 0 0 324.20629999999977 AuxInfo=1/0/N:15,24,11,9,18,19,13,14,25,21,22,16,12,23,10,17,20,5,6,8,7,3,4,1,2/E:(5,6)(7,8)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1,23.1,24.1,25.1/rA:43O1O1O1O1N2NNNCC3CC3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s5s9;s9;s10;s12;s12;s11;;s6;s13s16;s14s16;s7s17;s17;s20;s8s22;s16;s21s23;s9;s9;s11;s11;s13;s14;s15;s15;s15;s18;s19;s6;s21;s22;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.157170 0.000000 6.157183 7.028783 0.000000 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0.37424 0.34998 1.13254 0.85901 0.97188 0.91902 1.03194 1.24950 1.08539 0.22489 0.38326 0.39105 1.13259 0.85894 0.98143 0.90448 1.37720 0.92709 1.04795 0.43307 0.17269 0.35315 1.13259 0.85894 0.98166 0.90599 1.05253 1.24152 1.05727 0.24184 0.35725 0.35632 1.15981 0.83012 0.89425 0.76281 0.86501 1.13522 0.89803 -0.05951 0.22828 0.28472 1.15916 0.83100 0.82844 0.76647 0.92571 1.01727 1.14836 0.10408 0.21501 0.43832 1.15947 0.83055 0.89800 0.55842 0.96632 1.02758 0.99784 0.03472 0.19245 0.29111 1.15948 0.83053 0.90018 0.55448 1.01603 0.98499 0.98922 0.15313 0.09266 0.29032 1.17423 0.81416 0.72271 0.65633 0.93738 0.86427 0.89055 0.29466 0.06058 0.13179 1.17437 0.81388 0.76585 0.40697 0.89028 0.91795 0.76075 -0.04729 0.08174 0.22932 1.17428 0.81427 0.72561 0.60560 0.92552 0.86808 0.86755 0.19829 0.05251 0.11356 1.17431 0.81385 0.75450 0.43414 0.88702 0.88719 0.84903 -0.10379 -0.06848 0.00284 1.17435 0.81396 0.75185 0.54313 0.89240 0.89921 0.83979 0.07761 0.19740 0.19576 1.17437 0.81395 0.75423 0.54086 0.91418 0.86868 0.83998 0.18108 0.09781 0.21464 1.17421 0.81436 0.72555 0.67817 0.92748 0.86924 0.92702 0.22210 0.12578 0.23044 1.17440 0.81402 0.76112 0.36354 0.88704 0.87424 0.82695 -0.08189 -0.08578 -0.00150 1.17439 0.81397 0.77198 0.31484 0.86199 0.93000 0.78282 -0.04211 -0.08633 0.16590 1.17436 0.81400 0.75116 0.54000 0.90458 0.88094 0.84487 0.19587 0.09631 0.20852 1.17436 0.81401 0.75168 0.54109 0.89456 0.89612 0.83933 0.07283 0.22477 0.18506 1.17423 0.81396 0.75331 0.36672 0.93752 0.78377 0.89882 -0.14107 -0.02498 0.23880 1.17430 0.81408 0.75072 0.54648 0.97119 0.88710 0.78638 0.08554 0.03794 0.22569 1.17435 0.81397 0.75291 0.61694 0.96091 0.93225 0.73172 0.17172 0.17619 0.18922 1.17430 0.81398 0.76268 0.35693 0.82703 0.91097 0.86970 -0.10924 -0.24221 0.22099 1.17416 0.81430 0.72443 0.72381 0.90169 0.91615 0.93341 0.17892 0.21156 0.24281 1.17439 0.81398 0.75686 0.57196 0.91547 0.96725 0.73260 0.07290 0.15430 0.20783 0.50837 0.23599 0.50924 0.25899 0.51516 0.27061 0.51458 0.27001 0.52012 0.25207 0.51619 0.23003 0.51350 0.25590 0.51254 0.26183 0.51442 0.26803 0.51927 0.24075 0.51908 0.24009 0.46136 0.16093 0.50408 0.19639 0.49281 0.18058 0.50888 0.25187 0.51225 0.25874 0.51193 0.25835 0.50390 0.20710 9.2795 -0.4888 0.1741 9.2940 -169.3642 -152.2981 -143.7164 6.3190 -3.3209 6.3984 -14.2380 2.8281 11.4099 6.3190 -3.3209 6.3984 350.5114 37.1349 14.3520 99.2629 -23.7648 0.8903 -20.7601 2.3705 7.8056 -5.0204 -13689.5076 -4004.7094 -393.2817 687.8297 -287.1906 28.8904 88.1228 -47.1504 10.5937 -3001.9920 -2123.0490 -689.3289 123.6021 1.8723 -20.7625 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 0 0 0 0 0 0 0 0 0 0 0 324.20629999999977 AuxInfo=1/0/N:15,24,11,9,18,19,13,14,25,21,22,16,12,23,10,17,20,5,6,8,7,3,4,1,2/E:(5,6)(7,8)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1,23.1,24.1,25.1/rA:43O1O1O1O1N2NNNCC3CC3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s5s9;s9;s10;s12;s12;s11;;s6;s13s16;s14s16;s7s17;s17;s20;s8s22;s16;s21s23;s9;s9;s11;s11;s13;s14;s15;s15;s15;s18;s19;s6;s21;s22;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278995 0.000000 6.278525 7.177165 0.000000 4.802529 6.319508 2.286281 0.000000 5.614692 3.885793 6.978216 7.382088 0.000000 4.228379 2.597923 6.383777 6.406351 1.386461 0.000000 1.287243 1.320254 6.062145 5.031710 4.329604 2.943160 0.000000 5.027220 6.107499 1.295116 1.292934 6.495963 5.685716 4.920588 0.000000 6.047993 3.803438 9.173642 9.148598 2.517132 2.802356 4.875468 8.483164 0.000000 6.346390 4.310950 8.309705 8.635624 1.334036 2.319909 5.074414 7.797361 1.522970 0.000000 6.063388 3.868056 9.587141 9.415898 3.347091 3.398655 4.993203 8.834913 1.560285 2.572683 0.000000 7.800779 5.793286 9.121928 9.730698 2.389706 3.663939 6.520690 8.779345 2.611793 1.483170 3.510709 0.000000 8.804960 6.661038 10.526875 11.074276 3.696837 4.846910 7.552635 10.156275 3.011059 2.535447 3.673018 1.422511 0.000000 8.415553 6.623955 8.700179 9.631776 2.805179 4.189798 7.131833 8.557557 3.916135 2.530387 4.805686 1.427143 2.438930 0.000000 6.164175 4.044310 10.574185 10.110783 4.692419 4.467119 5.309914 9.693665 2.568511 3.932101 1.542457 4.880432 4.829264 6.238961 0.000000 10.643101 8.670459 11.087314 12.083307 5.083561 6.444660 9.357440 10.997967 5.307599 4.361707 5.998472 2.878582 2.464727 2.464316 7.257782 0.000000 3.704050 2.862717 5.038306 5.058571 2.395988 1.374767 2.545795 4.310957 4.174616 3.586271 4.657403 4.785630 6.069538 5.011176 5.648314 7.405276 0.000000 10.158607 8.047080 11.410463 12.153987 4.849104 6.103179 8.893600 11.161671 4.419992 3.829818 5.008764 2.465378 1.410783 2.812235 6.122105 1.416824 7.242822 0.000000 9.817718 8.010172 9.752354 10.855181 4.205706 5.591366 8.534002 9.729707 5.072439 3.821006 5.883361 2.463853 2.812265 1.403579 7.278051 1.423407 6.379323 2.430829 0.000000 2.376141 2.389872 4.792361 4.180266 3.731333 2.461396 1.459458 3.769518 5.031220 4.780924 5.325997 6.098258 7.306725 6.434037 6.010429 8.800473 1.447654 8.549029 7.812801 0.000000 4.841865 4.292310 4.164208 4.808795 2.814672 2.445064 3.826363 3.774706 5.112415 4.147511 5.675891 5.013579 6.403911 4.824662 6.843039 7.275317 1.434699 7.388291 6.070510 2.466073 0.000000 2.735666 3.645360 3.633052 2.768365 4.885212 3.747314 2.445380 2.476471 6.418285 6.046627 6.697565 7.274757 8.549702 7.425105 7.382349 9.852208 2.489258 9.730670 8.756627 1.412351 2.841392 0.000000 4.134450 4.810474 2.369182 2.376088 5.057782 4.213050 3.733360 1.472700 7.010792 6.345037 7.389537 7.377377 8.738032 7.257234 8.279468 9.708811 2.838286 9.788672 8.492452 2.423466 2.433566 1.398844 0.000000 12.147016 10.186796 12.265512 13.403208 6.565230 7.937050 10.860390 12.274910 6.789483 5.878206 7.429035 4.395079 3.859462 3.852717 8.639182 1.516603 8.848992 2.559168 2.557297 10.261617 8.613974 11.267281 11.039154 0.000000 5.020030 5.083086 2.773911 3.663882 4.205392 3.715698 4.287763 2.502352 6.460702 5.537963 6.957752 6.372415 7.771500 6.065379 8.054111 8.499398 2.462232 8.708686 7.227933 2.829395 1.390746 2.463541 1.425442 9.773384 0.000000 6.973898 4.717567 10.142373 10.154791 3.365106 3.815551 5.841294 9.478569 1.103066 2.164124 2.185578 2.723104 2.658264 4.098946 2.824052 5.037862 5.180570 3.986076 5.053442 6.046543 6.053974 7.430557 8.008812 6.442911 7.415283 0.000000 5.249419 3.023467 8.827197 8.604567 2.739131 2.550502 4.135751 8.040093 1.108934 2.175883 2.185101 3.457489 4.002183 4.622066 2.733625 6.212533 3.825564 5.392938 5.859726 4.460680 4.938906 5.856769 6.585459 7.699514 6.208158 1.756152 0.000000 7.068949 4.918197 10.179755 10.176294 3.764982 4.128562 5.979775 9.519338 2.188225 2.841873 1.107063 3.326383 3.187496 4.603940 2.188547 5.425393 5.375369 4.377721 5.489815 6.181075 6.216428 7.513089 8.083622 6.773934 7.520789 2.507854 3.093665 0.000000 5.372658 3.339716 8.765252 8.553343 3.113282 2.914116 4.311116 7.996300 2.199119 2.777949 1.107315 3.874191 4.326085 4.977648 2.177507 6.456811 3.994441 5.637570 6.146439 4.579139 5.023331 5.892115 6.584073 7.906117 6.222929 3.100823 2.588634 1.771518 0.000000 8.659857 6.429234 11.035179 11.376981 4.074308 5.004219 7.458675 10.550264 2.650398 2.771987 3.111396 2.191649 1.094886 3.442281 4.026192 3.442178 6.323034 2.159906 3.906777 7.425093 6.875034 8.746170 9.098559 4.718420 8.262915 2.069240 3.660854 2.592829 3.967531 0.000000 7.899896 6.320393 7.664032 8.695594 2.454455 3.757587 6.638873 7.582056 4.233604 2.725236 5.150632 2.172512 3.426699 1.093517 6.608906 3.455567 4.324516 3.905737 2.173792 5.769029 3.916895 6.630164 6.333384 4.730023 5.083586 4.623809 4.751183 5.118924 5.124481 4.345721 0.000000 6.539921 4.601391 11.040578 10.510338 5.445818 5.184205 5.792679 10.144140 3.532502 4.756829 2.194461 5.631970 5.511105 6.956313 1.104699 7.872758 6.269203 6.724296 7.944867 6.540892 7.448513 7.852911 8.772230 9.204780 8.603388 3.820597 3.771460 2.518323 2.529262 4.693424 7.335419 0.000000 5.312382 3.272941 10.177648 9.523129 4.783407 4.265651 4.570710 9.211797 2.848407 4.231318 2.195534 5.392750 5.541095 6.699098 1.105703 7.963775 5.325989 6.895677 7.848373 5.463225 6.640366 6.811859 7.831633 9.393916 7.768100 3.232707 2.561419 3.110259 2.525257 4.814618 6.929785 1.784755 0.000000 7.028771 4.872376 11.435674 11.019759 5.232918 5.175106 6.174592 10.576944 2.817492 4.266917 2.201155 5.007112 4.693947 6.424482 1.106262 7.147410 6.435229 5.900031 7.343402 6.870714 7.594482 8.266142 9.142661 8.457796 8.855898 2.624483 3.039350 2.572201 3.107414 3.743546 6.926781 1.786419 1.789689 0.000000 10.952507 8.778156 12.476668 13.165023 5.817798 7.009765 9.708880 12.198415 5.038507 4.703718 5.481248 3.451699 2.169931 3.908533 6.408806 2.175254 8.205300 1.096347 3.428264 9.466926 8.427440 10.690473 10.809358 2.766075 9.761767 4.444994 6.025066 4.749342 6.219398 2.471354 5.002016 6.936230 7.262358 6.037979 0.000000 10.387570 8.722073 9.650378 10.958520 4.846633 6.205573 9.119336 9.772608 6.039527 4.694267 6.863560 3.452214 3.909168 2.165061 8.293711 2.180416 6.811604 3.426990 1.096927 8.258499 6.279184 9.068437 8.639129 2.758291 7.296931 6.082598 6.760971 6.496477 7.032901 5.003703 2.498590 8.952804 8.824962 8.403843 4.338455 0.000000 3.750037 1.753443 7.037046 6.746578 2.156912 1.040845 2.496694 6.196858 2.473048 2.607878 2.906107 4.080425 5.058908 4.870870 3.693746 6.949828 2.043177 6.410360 6.257372 2.582007 3.351447 3.987817 4.745024 8.463981 4.504239 3.498521 1.959220 3.832036 2.465754 4.989820 4.602489 4.430254 3.333014 4.439048 7.215027 6.975447 0.000000 5.806369 4.945872 4.841535 5.787910 2.437377 2.649807 4.701524 4.669720 4.933575 3.719579 5.595378 4.305353 5.717042 3.897718 6.910093 6.329128 2.163780 6.571754 5.070211 3.444436 1.091130 3.932203 3.436287 7.617309 2.170512 5.784736 4.957942 5.978306 5.058198 6.322765 2.925325 7.546157 6.862323 7.576689 7.638678 5.215319 3.677668 0.000000 2.379734 3.954867 3.984767 2.449104 5.857989 4.632774 2.639522 2.700390 7.164074 6.952400 7.352621 8.242396 9.475013 8.467747 7.861362 10.879755 3.478136 10.697929 9.814040 2.175317 3.934280 1.092893 2.173023 12.311300 3.456859 8.166824 6.515408 8.224142 6.534486 9.595941 7.699171 8.270537 7.185991 8.762655 11.630588 10.149516 4.692997 5.025087 0.000000 12.565230 10.636147 12.520312 13.711723 6.996732 8.364221 11.282996 12.569249 7.276981 6.350607 8.090543 4.893477 4.447931 4.253585 9.271660 2.174951 9.239129 3.219428 2.952188 10.654503 8.955762 11.629488 11.362119 1.107146 10.079972 6.870763 8.096492 7.531147 8.600272 5.312438 5.040905 9.922560 9.958047 9.039194 3.422207 2.953246 8.912848 7.947835 12.678343 0.000000 12.704034 10.657019 13.184283 14.233341 7.208480 8.547199 11.424522 13.136613 7.094382 6.375363 7.606835 4.915389 4.084665 4.639432 8.699596 2.179943 9.551038 2.678382 3.471025 10.932211 9.430023 12.004506 11.861280 1.103199 10.636761 6.638055 8.055490 6.855211 8.174492 4.748300 5.604180 9.198554 9.532073 8.421787 2.430828 3.818597 8.976234 8.470757 13.025637 1.783505 0.000000 12.493944 10.623555 12.161573 13.431574 6.897921 8.277126 11.209557 12.264215 7.403103 6.366715 7.945782 4.910668 4.558035 4.164389 9.239655 2.177918 9.078651 3.356083 2.810383 10.509583 8.704888 11.430708 11.095282 1.105405 9.781371 7.186169 8.329143 7.256996 8.299963 5.466628 4.900871 9.741557 10.003946 9.158953 3.637438 2.684797 8.885973 7.669705 12.493692 1.778007 1.787392 0.000000 6.077326 6.162850 2.424827 3.980794 4.871026 4.613818 5.379552 2.696479 7.264115 6.194150 7.798601 6.834850 8.245790 6.308506 8.979236 8.672901 3.461786 9.049606 7.330301 3.921894 2.172357 3.438750 2.175500 9.840712 1.093070 8.177010 7.096311 8.269791 7.083345 8.845663 5.261101 9.525268 8.758095 9.757839 10.126693 7.235643 5.479968 2.532777 4.340644 10.105842 10.763233 9.749762 0.000000 0.3372305 0.0975462 0.0765738 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= 270 270 270 270 270 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 13787 LenP2D= 42571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.24D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 268 268 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1176.17097719645 -1176.32561698404 -0.154639787595 -1169.66482341429 6.660793569750 -1176.45322632312 -6.788402908831 -1176.45417773575 -0.000951412634 -1176.75060187329 -0.296424137540 -1176.79769420320 -0.047092329907 -1176.80890251820 -0.011208314995 -1176.82158134868 -0.012678830480 -1176.82329663707 -0.001715288395 -1176.82354169295 -0.000245055882 -1176.82368473737 -0.000143044422 -1176.82372380964 -0.000039072266 -1176.82373259402 -0.000008784381 -1176.82373251042 0.000000083602 -1176.82373051813 0.000001992289 -1176.82373318381 -0.000002665677 -1176.82373338445 -0.000000200646 -1176.82373361177 -0.000000227318 -1176.82373365572 -0.000000043951 -1176.82373365813 -0.000000002404 -1176.82373365895 -0.000000000821 -1176.82373365909 -0.000000000139 -1176.82373365908 0.000000000012 -1176.82373366 24 1.172873440472e+03 -6.857502971524e+03 2.451776547330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.65084521e+00 -1.92312684e-01 6.84811249e-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 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 7 7 7 7 6 6 6 6 6 6 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 1 1 1 1 -0.090035486 -0.041007552 0.004713542 0.081518082 -0.049370008 0.009929151 0.007311912 0.097041660 -0.015805305 -0.082800228 -0.052783700 0.006502443 -0.008448032 0.015343537 -0.002152276 0.014060882 -0.010770104 0.002942568 0.006809178 0.069122605 -0.011370215 0.059093830 -0.037624802 0.007780258 0.001464046 -0.003180811 0.007275694 0.011277269 0.001363228 0.004977250 -0.001848335 -0.002472721 -0.007308068 -0.011840413 -0.005588637 -0.000074916 0.001980677 -0.008706483 -0.001183566 -0.006804013 0.004493574 0.004528261 -0.001042622 -0.006975892 -0.003314381 0.004812690 0.004100736 -0.002284227 0.000856411 -0.010220887 0.002098240 0.003341675 -0.000606917 -0.002721562 -0.001135852 0.003191995 0.002192663 -0.005226618 0.024397908 -0.004407373 0.023619402 -0.008334034 0.002039216 -0.011843950 -0.014901309 0.002136986 0.019631255 0.002898130 0.000011896 0.010700485 0.007863054 -0.000792797 -0.021770824 0.012656955 -0.002655951 -0.003636717 0.002811884 -0.003561518 -0.003209633 -0.000718633 -0.002060684 -0.001201671 -0.000680985 0.001309131 0.000257038 -0.000104737 0.000363689 0.000174834 -0.002082156 -0.001635560 -0.002839674 -0.000900720 0.001097781 -0.000270762 -0.002764376 -0.004498625 -0.004208799 -0.000435374 0.003720432 0.006081198 -0.000161855 0.002715216 0.003941049 -0.000165098 -0.003248054 0.001079139 0.004342948 0.002302520 -0.008709764 0.013811386 -0.001623306 -0.001890203 -0.004489324 0.000672157 0.006741475 0.003985208 -0.000450023 0.003736610 -0.000444638 0.002829309 0.001506553 -0.001737516 -0.003320295 -0.001625868 0.003127661 0.001789808 0.000393771 -0.003323200 0.000540489 0.097041660 0.020331013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1176.86144834624 -1176.86153891948 -0.000090573233 -1176.86160624057 -0.000067321095 -1176.86160247815 0.000003762426 -1176.86160678586 -0.000004307718 -1176.86160665288 0.000000132981 -1176.86160682484 -0.000000171961 -1176.86160683175 -0.000000006912 -1176.86160683207 -0.000000000318 -1176.86160683226 -0.000000000191 -1176.86160683236 -0.000000000093 -1176.86160683 11 1.171428258854e+03 -6.819476339134e+03 2.433722195843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813559 -18.812516 -18.799060 -18.798719 -14.224088 -14.210983 -14.091927 -14.058502 -10.009355 -9.998863 -9.984842 -9.977051 -9.960153 -9.955089 -9.945930 -9.938396 -9.937302 -9.929173 -9.928088 -9.922601 -9.922210 -9.921215 -9.919730 -9.908248 -9.897125 -1.118457 -1.107723 -0.974406 -0.959660 -0.952423 -0.855675 -0.819808 -0.795248 -0.774066 -0.744554 -0.732729 -0.720409 -0.693543 -0.673230 -0.669647 -0.646138 -0.634775 -0.607401 -0.569064 -0.566758 -0.563036 -0.550047 -0.535714 -0.520857 -0.501038 -0.485779 -0.482279 -0.478094 -0.475067 -0.468611 -0.457653 -0.445980 -0.433210 -0.427106 -0.424647 -0.423267 -0.419496 -0.418060 -0.402998 -0.391348 -0.390279 -0.389211 -0.387639 -0.363450 -0.360524 -0.355785 -0.352040 -0.342344 -0.335064 -0.323516 -0.320370 -0.314348 -0.307229 -0.291672 -0.283032 -0.281803 -0.277962 -0.265797 -0.262421 -0.256785 -0.248967 -0.245709 -0.243771 -0.237981 -0.208529 -0.152010 -0.138266 -0.096476 -0.065484 -0.056129 -0.043045 -0.015753 0.029637 0.043352 0.065546 0.067474 0.071797 0.076528 0.084435 0.085763 0.094079 0.099614 0.108347 0.112523 0.113868 0.120592 0.129499 0.133835 0.136868 0.138850 0.142313 0.150502 0.151130 0.153911 0.159992 0.160302 0.164007 0.168020 0.169490 0.176414 0.183614 0.191023 0.198860 0.206162 0.210963 0.217809 0.226929 0.232515 0.234206 0.236430 0.241487 0.246921 0.255059 0.258980 0.266767 0.267084 0.273613 0.278184 0.281039 0.289170 0.297068 0.297731 0.305013 0.308774 0.314874 0.320440 0.327332 0.329584 0.334223 0.336986 0.346393 0.352884 0.358969 0.364526 0.365665 0.368024 0.370829 0.373530 0.377149 0.377435 0.379644 0.387692 0.393916 0.402411 0.407324 0.415204 0.418916 0.427839 0.436443 0.447806 0.453175 0.460795 0.466670 0.476904 0.485227 0.491668 0.500580 0.517000 0.526761 0.530709 0.537811 0.549299 0.555372 0.562533 0.574896 0.592793 0.602997 0.604096 0.609478 0.614995 0.616654 0.633893 0.641640 0.646792 0.652157 0.668342 0.676825 0.677835 0.684172 0.687055 0.713039 0.729090 0.739138 0.747049 0.772528 0.793127 0.815731 0.822857 0.836835 0.858039 0.876605 0.882412 0.888019 0.895056 0.910223 0.928257 0.934843 0.952397 0.972628 0.987390 0.992807 1.003727 1.014311 1.021643 1.038908 1.044369 1.057490 1.064446 1.074992 1.076981 1.085743 1.095157 1.106156 1.110333 1.114116 1.138512 1.168294 1.197357 1.207118 1.252608 1.261855 1.271513 1.287921 1.340858 1.342930 1.359142 1.383096 1.416205 1.454274 1.456247 1.486842 1.530320 1.567703 1.618101 1.748302 1.783633 22.213122 22.316145 22.489956 22.525738 22.538374 22.547257 22.557150 22.576412 22.612979 22.626402 22.634418 22.641987 22.669520 22.687638 22.701125 22.731869 22.773836 31.326404 31.354685 31.474420 31.542661 41.447899 41.450550 41.542887 41.567497 29.116866 29.116688 29.116868 29.116880 22.047093 22.046821 22.043610 22.045674 15.955324 15.954000 15.954021 15.954682 15.952894 15.954172 15.953962 15.953936 15.956503 15.955996 15.954200 15.954505 15.954000 15.954574 15.958921 15.955916 15.957510 2.472664 2.488959 2.118756 2.678212 2.813165 1.724052 1.736516 1.583895 1.932099 1.630213 1.587688 1.610885 1.604056 2.052182 1.600594 1.654211 1.670681 1.586754 1.644784 1.430754 1.919668 1.355002 1.640289 1.826851 2.231804 1.554003 1.635737 1.847552 2.035428 1.706381 1.306541 2.369883 1.296188 1.308724 1.392339 1.822734 1.319199 1.412985 1.572861 1.088010 1.139853 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13276 0.85881 0.99236 0.93354 0.98618 1.24762 1.05193 0.23865 0.38053 0.36703 1.13271 0.85890 0.98012 0.94528 0.96102 1.24917 1.08990 0.22230 0.41729 0.41838 1.13276 0.85883 0.99103 0.92906 1.37276 0.86836 1.04427 0.45530 0.18560 0.37546 1.13276 0.85882 0.99144 0.92976 1.03766 1.20055 1.04707 0.27437 0.36214 0.37332 1.15985 0.83008 0.89369 0.79677 0.85507 1.12177 0.90061 -0.03034 0.23575 0.29248 1.15917 0.83097 0.83082 0.76628 0.93025 1.03000 1.13055 0.09958 0.20801 0.43611 1.15964 0.83050 0.88992 0.65329 0.93609 0.99645 0.97923 0.04204 0.17613 0.31375 1.15965 0.83048 0.89311 0.64585 0.98962 0.95499 0.96761 0.14924 0.08003 0.31411 1.17423 0.81415 0.72001 0.67937 0.94275 0.85632 0.88846 0.27480 0.07420 0.13110 1.17443 0.81388 0.76779 0.40486 0.88341 0.90973 0.74882 -0.05314 0.04433 0.20483 1.17431 0.81428 0.72524 0.61576 0.92994 0.86204 0.85478 0.20998 0.06398 0.10901 1.17435 0.81385 0.75191 0.48428 0.90167 0.91501 0.78940 -0.17454 -0.20292 0.22277 1.17438 0.81397 0.75166 0.56848 0.91484 0.94169 0.75475 0.02946 0.17112 0.24674 1.17439 0.81397 0.75391 0.55421 0.95412 0.91328 0.74114 0.15728 0.06907 0.22425 1.17425 0.81438 0.72457 0.68819 0.92422 0.85780 0.92345 0.21899 0.12203 0.22881 1.17445 0.81403 0.76132 0.39296 0.90835 0.91435 0.73709 -0.16957 -0.17866 0.19957 1.17437 0.81398 0.77083 0.31308 0.85754 0.93541 0.78417 -0.05038 -0.07948 0.17495 1.17439 0.81401 0.75067 0.55514 0.93251 0.91428 0.76640 0.21056 0.06867 0.25060 1.17439 0.81402 0.74964 0.56580 0.91222 0.93903 0.76284 -0.00099 0.19945 0.24613 1.17427 0.81398 0.75526 0.36814 0.93857 0.77053 0.89343 -0.14327 -0.06502 0.24036 1.17432 0.81409 0.75132 0.55234 0.96230 0.89258 0.77951 0.08830 0.03940 0.23556 1.17436 0.81397 0.75577 0.61367 0.95929 0.93640 0.72581 0.16243 0.17002 0.18665 1.17433 0.81401 0.76359 0.36302 0.81434 0.91460 0.86323 -0.12366 -0.25853 0.22863 1.17419 0.81432 0.72334 0.73266 0.88952 0.91802 0.92647 0.18015 0.21731 0.22895 1.17441 0.81400 0.75766 0.57631 0.90955 0.97229 0.72441 0.08235 0.14821 0.20927 0.51323 0.24621 0.51191 0.25631 0.51384 0.26244 0.51393 0.26860 0.51779 0.25447 0.51345 0.22580 0.51022 0.26168 0.50887 0.26008 0.51069 0.28077 0.51603 0.24936 0.51539 0.25039 0.46400 0.16982 0.50752 0.20102 0.49635 0.16804 0.50596 0.25522 0.51079 0.26143 0.50764 0.25964 0.50513 0.20280 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 33 34 35 36 37 38 39 40 41 42 43 O O O O N N N N C C C C C C 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 H H H H -0.189416 -0.275070 -0.213421 -0.207896 -0.055729 -0.421744 0.022955 0.015323 -0.555391 0.101058 -0.359342 0.324215 -0.367101 -0.355604 -0.676670 0.446118 0.305528 -0.437239 -0.362519 0.253742 -0.289714 -0.498345 0.446429 -0.804916 -0.368451 0.240557 0.231782 0.223722 0.217478 0.227738 0.260748 0.228096 0.231056 0.208547 0.234614 0.234220 0.366172 0.291452 0.335608 0.238823 0.227785 0.232725 0.292075 0.00000 4.06786428e+00 1.37978510e-01 -4.98250758e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.3395 0.3507 -0.1266 10.3462 -169.1049 -151.6593 -147.7748 6.6520 -0.6677 2.4000 -12.9252 4.5204 8.4048 6.6520 -0.6677 2.4000 428.3684 66.4459 0.8462 113.8279 -31.1502 -0.2714 -39.1408 0.6027 -4.3448 -4.1135 -14104.2886 -4020.6531 -272.0395 681.8277 -4.5049 -15.8771 -36.9029 54.3812 -70.5909 -3043.7611 -2268.9734 -681.1643 14.4531 22.1396 -52.6302 0 -1176.8616068 8.565E-9 6.533E-6 -9.6095642,3.3607794,6.2487848,4.9455819,-0.4964095,1.7843758 C01 [X(C17H18N4O4)] 4.0678643 0.1379785 -0.0498251 @ 0.000012154 0.000001282 -0.000000065 0.000018136 -0.000009466 0.000001006 -0.000001151 -0.000003964 -0.000002350 -0.000002137 -0.000007103 -0.000001838 0.000000164 0.000001425 -0.000000082 0.000000267 -0.000003270 0.000000543 -0.000026411 0.000006885 -0.000001606 0.000001450 -0.000003265 -0.000001792 -0.000001615 0.000001809 -0.000004483 -0.000002984 -0.000002283 0.000003126 0.000000958 0.000003292 0.000002231 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-0.000000686 -0.000000051 -0.000004367 -0.000001174 -0.000003434 0.000000679 -0.000007383 0.000000864 0.000002383 -0.000005047 0.000003983 0.000000922 -0.000007817 -0.000002365 -0.000002552 -0.000001940 324.20629999999977 AuxInfo=1/0/N:15,24,11,9,18,19,13,14,25,21,22,16,12,23,10,17,20,5,6,8,7,3,4,1,2/E:(5,6)(7,8)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1,23.1,24.1,25.1/rA:43O1O1O1O1N2NNNCC3CC3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s5s9;s9;s10;s12;s12;s11;;s6;s13s16;s14s16;s7s17;s17;s20;s8s22;s16;s21s23;s9;s9;s11;s11;s13;s14;s15;s15;s15;s18;s19;s6;s21;s22;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000271720 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H18N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.20629999999977 0 1 AuxInfo=1/0/N:15,24,11,9,18,19,13,14,25,21,22,16,12,23,10,17,20,5,6,8,7,3,4,1,2/E:(5,6)(7,8)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1,23.1,24.1,25.1/rA:43O1O1O1O1N2NNNCC3CC3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s5s9;s9;s10;s12;s12;s11;;s6;s13s16;s14s16;s7s17;s17;s20;s8s22;s16;s21s23;s9;s9;s11;s11;s13;s14;s15;s15;s15;s18;s19;s6;s21;s22;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13871.inp" -scrdir="/scratch/" chk=000271720-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 000271720 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000068 0.000020 0.108499 0.025955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.244992e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2037.4642300784 286 672 286 90 90 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 43 43 43 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 0 0 0 0 0 0 0 0 0 0 0 324.20629999999977 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9.415898 3.347091 3.398655 4.993202 8.834913 1.560285 2.572683 0.000000 7.800779 5.793286 9.121928 9.730699 2.389706 3.663939 6.520689 8.779345 2.611793 1.483171 3.510709 0.000000 8.804960 6.661037 10.526876 11.074276 3.696837 4.846910 7.552634 10.156275 3.011059 2.535447 3.673018 1.422510 0.000000 8.415553 6.623955 8.700179 9.631776 2.805179 4.189798 7.131833 8.557558 3.916135 2.530387 4.805686 1.427144 2.438930 0.000000 6.164175 4.044310 10.574185 10.110783 4.692420 4.467119 5.309914 9.693665 2.568511 3.932101 1.542457 4.880432 4.829265 6.238962 0.000000 10.643102 8.670459 11.087315 12.083307 5.083561 6.444660 9.357439 10.997968 5.307599 4.361707 5.998473 2.878582 2.464727 2.464317 7.257782 0.000000 3.704050 2.862717 5.038306 5.058572 2.395988 1.374767 2.545795 4.310958 4.174616 3.586270 4.657403 4.785630 6.069537 5.011175 5.648314 7.405276 0.000000 10.158608 8.047080 11.410464 12.153988 4.849104 6.103178 8.893600 11.161672 4.419992 3.829818 5.008765 2.465378 1.410784 2.812236 6.122106 1.416824 7.242822 0.000000 9.817718 8.010171 9.752355 10.855181 4.205706 5.591366 8.534001 9.729707 5.072439 3.821006 5.883361 2.463853 2.812265 1.403579 7.278051 1.423407 6.379323 2.430829 0.000000 2.376141 2.389873 4.792362 4.180266 3.731334 2.461397 1.459458 3.769518 5.031221 4.780924 5.325997 6.098259 7.306725 6.434037 6.010429 8.800473 1.447654 8.549030 7.812802 0.000000 4.841865 4.292310 4.164208 4.808795 2.814672 2.445064 3.826363 3.774706 5.112415 4.147511 5.675891 5.013580 6.403911 4.824662 6.843039 7.275318 1.434699 7.388291 6.070510 2.466074 0.000000 2.735666 3.645360 3.633052 2.768365 4.885212 3.747314 2.445380 2.476471 6.418285 6.046627 6.697565 7.274758 8.549702 7.425105 7.382349 9.852208 2.489258 9.730670 8.756628 1.412351 2.841391 0.000000 4.134450 4.810474 2.369183 2.376088 5.057782 4.213050 3.733360 1.472701 7.010791 6.345036 7.389537 7.377377 8.738031 7.257234 8.279468 9.708811 2.838286 9.788672 8.492452 2.423466 2.433565 1.398843 0.000000 12.147016 10.186796 12.265512 13.403208 6.565230 7.937049 10.860389 12.274910 6.789483 5.878207 7.429035 4.395079 3.859463 3.852717 8.639182 1.516603 8.848991 2.559168 2.557297 10.261617 8.613974 11.267281 11.039154 0.000000 5.020030 5.083086 2.773912 3.663883 4.205392 3.715697 4.287763 2.502352 6.460702 5.537963 6.957752 6.372415 7.771499 6.065378 8.054111 8.499398 2.462232 8.708686 7.227933 2.829395 1.390745 2.463541 1.425442 9.773384 0.000000 6.973899 4.717567 10.142373 10.154792 3.365107 3.815551 5.841294 9.478569 1.103067 2.164124 2.185579 2.723104 2.658264 4.098946 2.824053 5.037862 5.180570 3.986076 5.053441 6.046544 6.053975 7.430558 8.008812 6.442910 7.415283 0.000000 5.249419 3.023466 8.827198 8.604568 2.739131 2.550502 4.135751 8.040093 1.108934 2.175883 2.185101 3.457489 4.002183 4.622067 2.733625 6.212534 3.825564 5.392938 5.859725 4.460680 4.938906 5.856769 6.585459 7.699514 6.208158 1.756152 0.000000 7.068949 4.918197 10.179756 10.176295 3.764983 4.128562 5.979775 9.519338 2.188225 2.841873 1.107064 3.326383 3.187496 4.603940 2.188548 5.425394 5.375369 4.377721 5.489815 6.181075 6.216429 7.513090 8.083623 6.773934 7.520789 2.507855 3.093665 0.000000 5.372659 3.339716 8.765253 8.553344 3.113282 2.914116 4.311115 7.996300 2.199119 2.777948 1.107315 3.874190 4.326084 4.977647 2.177507 6.456810 3.994440 5.637570 6.146438 4.579140 5.023331 5.892115 6.584073 7.906117 6.222929 3.100823 2.588634 1.771518 0.000000 8.659858 6.429235 11.035179 11.376982 4.074309 5.004219 7.458675 10.550265 2.650398 2.771988 3.111397 2.191649 1.094886 3.442282 4.026193 3.442178 6.323034 2.159906 3.906776 7.425094 6.875034 8.746171 9.098559 4.718420 8.262916 2.069240 3.660855 2.592829 3.967531 0.000000 7.899897 6.320393 7.664032 8.695594 2.454455 3.757587 6.638873 7.582057 4.233605 2.725236 5.150632 2.172513 3.426699 1.093516 6.608907 3.455567 4.324516 3.905737 2.173792 5.769029 3.916896 6.630164 6.333384 4.730023 5.083586 4.623809 4.751183 5.118924 5.124480 4.345721 0.000000 6.539921 4.601390 11.040578 10.510338 5.445818 5.184205 5.792678 10.144140 3.532501 4.756828 2.194461 5.631970 5.511104 6.956313 1.104699 7.872758 6.269202 6.724296 7.944867 6.540892 7.448512 7.852911 8.772229 9.204780 8.603388 3.820597 3.771459 2.518322 2.529261 4.693424 7.335418 0.000000 5.312382 3.272940 10.177648 9.523129 4.783407 4.265651 4.570709 9.211796 2.848407 4.231318 2.195534 5.392750 5.541095 6.699098 1.105703 7.963776 5.325989 6.895677 7.848373 5.463225 6.640366 6.811859 7.831633 9.393916 7.768099 3.232708 2.561419 3.110259 2.525257 4.814619 6.929786 1.784755 0.000000 7.028771 4.872376 11.435674 11.019759 5.232918 5.175106 6.174592 10.576944 2.817492 4.266917 2.201156 5.007112 4.693947 6.424482 1.106262 7.147410 6.435229 5.900031 7.343401 6.870714 7.594482 8.266142 9.142661 8.457796 8.855898 2.624483 3.039349 2.572201 3.107414 3.743545 6.926780 1.786420 1.789689 0.000000 10.952508 8.778156 12.476668 13.165023 5.817799 7.009765 9.708880 12.198416 5.038507 4.703718 5.481249 3.451699 2.169932 3.908534 6.408807 2.175254 8.205300 1.096347 3.428264 9.466927 8.427440 10.690473 10.809358 2.766075 9.761767 4.444994 6.025067 4.749342 6.219397 2.471354 5.002016 6.936230 7.262358 6.037978 0.000000 10.387570 8.722073 9.650378 10.958520 4.846633 6.205572 9.119335 9.772608 6.039527 4.694267 6.863560 3.452214 3.909169 2.165061 8.293711 2.180415 6.811604 3.426990 1.096927 8.258499 6.279184 9.068438 8.639129 2.758290 7.296931 6.082597 6.760971 6.496477 7.032900 5.003703 2.498590 8.952804 8.824962 8.403842 4.338455 0.000000 3.750037 1.753443 7.037047 6.746578 2.156912 1.040846 2.496693 6.196858 2.473048 2.607878 2.906107 4.080425 5.058908 4.870870 3.693746 6.949828 2.043177 6.410360 6.257372 2.582007 3.351447 3.987817 4.745024 8.463981 4.504239 3.498522 1.959220 3.832037 2.465754 4.989820 4.602489 4.430253 3.333014 4.439049 7.215028 6.975447 0.000000 5.806369 4.945872 4.841536 5.787911 2.437376 2.649807 4.701524 4.669721 4.933575 3.719578 5.595378 4.305353 5.717042 3.897717 6.910093 6.329127 2.163781 6.571754 5.070211 3.444437 1.091131 3.932204 3.436288 7.617308 2.170513 5.784736 4.957943 5.978307 5.058198 6.322766 2.925325 7.546157 6.862323 7.576689 7.638678 5.215318 3.677668 0.000000 2.379733 3.954868 3.984768 2.449105 5.857989 4.632774 2.639522 2.700390 7.164074 6.952400 7.352621 8.242396 9.475013 8.467747 7.861362 10.879755 3.478137 10.697930 9.814040 2.175317 3.934279 1.092893 2.173023 12.311300 3.456860 8.166824 6.515408 8.224142 6.534486 9.595942 7.699171 8.270537 7.185990 8.762655 11.630588 10.149517 4.692996 5.025088 0.000000 12.565231 10.636147 12.520312 13.711724 6.996732 8.364221 11.282996 12.569250 7.276981 6.350608 8.090544 4.893478 4.447932 4.253586 9.271661 2.174951 9.239129 3.219428 2.952188 10.654504 8.955763 11.629488 11.362119 1.107146 10.079972 6.870763 8.096493 7.531148 8.600272 5.312438 5.040905 9.922561 9.958047 9.039194 3.422208 2.953246 8.912848 7.947835 12.678343 0.000000 12.704034 10.657019 13.184284 14.233341 7.208480 8.547198 11.424522 13.136613 7.094382 6.375363 7.606835 4.915389 4.084665 4.639432 8.699596 2.179943 9.551037 2.678382 3.471025 10.932211 9.430023 12.004506 11.861280 1.103200 10.636760 6.638054 8.055490 6.855211 8.174492 4.748299 5.604180 9.198554 9.532073 8.421787 2.430828 3.818596 8.976234 8.470757 13.025637 1.783505 0.000000 12.493943 10.623555 12.161573 13.431574 6.897920 8.277125 11.209557 12.264215 7.403103 6.366715 7.945782 4.910667 4.558035 4.164389 9.239655 2.177917 9.078651 3.356083 2.810383 10.509583 8.704888 11.430708 11.095282 1.105405 9.781370 7.186168 8.329143 7.256996 8.299962 5.466627 4.900870 9.741556 10.003946 9.158952 3.637437 2.684797 8.885973 7.669705 12.493692 1.778007 1.787391 0.000000 6.077326 6.162849 2.424827 3.980794 4.871026 4.613817 5.379552 2.696479 7.264114 6.194149 7.798601 6.834849 8.245789 6.308505 8.979235 8.672901 3.461786 9.049606 7.330300 3.921893 2.172357 3.438750 2.175500 9.840711 1.093070 8.177010 7.096310 8.269790 7.083345 8.845663 5.261101 9.525267 8.758094 9.757839 10.126693 7.235643 5.479968 2.532776 4.340644 10.105841 10.763233 9.749762 0.000000 C17H18N4O4 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 0 0 0 0 0 0 0 0 0 0 0 324.20629999999977 AuxInfo=1/0/N:15,24,11,9,18,19,13,14,25,21,22,16,12,23,10,17,20,5,6,8,7,3,4,1,2/E:(5,6)(7,8)(22,23)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,22.1,23.1,24.1,25.1/rA:43O1O1O1O1N2NNNCC3CC3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s5s9;s9;s10;s12;s12;s11;;s6;s13s16;s14s16;s7s17;s17;s20;s8s22;s16;s21s23;s9;s9;s11;s11;s13;s14;s15;s15;s15;s18;s19;s6;s21;s22;s24;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3372305 0.0975462 0.0765738 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= 17391 NPrTT= 89832 LenC2= 13787 LenP2D= 42571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.24D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 268 268 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1176.17347477641 -1176.31993504366 -0.146460267255 -1170.11458352396 6.205351519709 -1176.38702198596 -6.272438462004 -1176.49291582848 -0.105893842521 -1176.74079737642 -0.247881547944 -1176.44492047134 0.295876905081 -1176.82585538705 -0.380934915709 -1176.85043208599 -0.024576698936 -1176.85898262200 -0.008550536008 -1176.86118084846 -0.002198226464 -1176.86133617397 -0.000155325512 -1176.86154860267 -0.000212428693 -1176.86156817677 -0.000019574109 -1176.86159487648 -0.000026699710 -1176.86156471332 0.000030163168 -1176.86159615463 -0.000031441311 -1176.86159878827 -0.000002633647 -1176.86159907223 -0.000000283952 -1176.86159905299 0.000000019236 -1176.86159913005 -0.000000077064 -1176.86159913302 -0.000000002961 -1176.86159913352 -0.000000000505 -1176.86159913363 -0.000000000109 -1176.86159913361 0.000000000018 -1176.86159913 25 1.171428274854e+03 -6.819476289055e+03 2.433722184989e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035018. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 3.05D+03 4.15D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.65D+03 9.62D+00. 129 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 3.76D+00 1.68D-01. 129 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 2.73D-03 3.94D-03. 96 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 6.37D-07 5.93D-05. 21 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 6.51D-11 1.23D-06. 2 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 2.47D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 635 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 555.518 -5.583 297.069 -1.512 -9.033 107.582 1203.728 -26.206 710.219 -5.731 -42.136 172.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4706.800S 2018-03-15T14:39:39.000+01:00 -18.81355 -18.81251 -18.79906 -18.79872 -14.22409 -14.21098 -14.09193 -14.05850 -10.00936 -9.99886 -9.98484 -9.97705 -9.96015 -9.95509 -9.94593 -9.93839 -9.93730 -9.92917 -9.92809 -9.92260 -9.92221 -9.92121 -9.91973 -9.90825 -9.89713 -1.11846 -1.10772 -0.97441 -0.95966 -0.95242 -0.85567 -0.81981 -0.79525 -0.77407 -0.74455 -0.73273 -0.72041 -0.69354 -0.67323 -0.66965 -0.64614 -0.63477 -0.60740 -0.56906 -0.56676 -0.56304 -0.55005 -0.53571 -0.52086 -0.50104 -0.48578 -0.48228 -0.47810 -0.47507 -0.46861 -0.45765 -0.44598 -0.43321 -0.42711 -0.42465 -0.42327 -0.41950 -0.41806 -0.40300 -0.39135 -0.39028 -0.38921 -0.38764 -0.36345 -0.36053 -0.35578 -0.35204 -0.34234 -0.33506 -0.32351 -0.32037 -0.31435 -0.30723 -0.29167 -0.28303 -0.28180 -0.27796 -0.26580 -0.26242 -0.25679 -0.24897 -0.24571 -0.24377 -0.23798 -0.20853 -0.15201 -0.13827 -0.09648 -0.06548 -0.05613 -0.04305 -0.01575 0.02964 0.04335 0.06555 0.06747 0.07180 0.07653 0.08444 0.08576 0.09408 0.09961 0.10835 0.11252 0.11386 0.12059 0.12950 0.13384 0.13687 0.13885 0.14231 0.15050 0.15113 0.15391 0.15999 0.16030 0.16401 0.16802 0.16949 0.17642 0.18361 0.19102 0.19885 0.20616 0.21095 0.21781 0.22692 0.23252 0.23416 0.23644 0.24149 0.24693 0.25505 0.25898 0.26676 0.26709 0.27363 0.27819 0.28104 0.28918 0.29707 0.29772 0.30502 0.30877 0.31488 0.32044 0.32735 0.32959 0.33423 0.33699 0.34640 0.35288 0.35897 0.36452 0.36567 0.36803 0.37082 0.37352 0.37715 0.37743 0.37965 0.38769 0.39392 0.40241 0.40733 0.41520 0.41892 0.42784 0.43645 0.44780 0.45318 0.46079 0.46667 0.47691 0.48523 0.49166 0.50056 0.51699 0.52675 0.53070 0.53782 0.54931 0.55537 0.56253 0.57490 0.59280 0.60301 0.60410 0.60948 0.61499 0.61666 0.63388 0.64162 0.64679 0.65214 0.66834 0.67682 0.67784 0.68417 0.68706 0.71303 0.72909 0.73915 0.74706 0.77253 0.79313 0.81574 0.82285 0.83685 0.85803 0.87660 0.88241 0.88803 0.89506 0.91024 0.92825 0.93485 0.95240 0.97262 0.98739 0.99280 1.00375 1.01432 1.02164 1.03891 1.04437 1.05749 1.06443 1.07498 1.07698 1.08574 1.09515 1.10616 1.11033 1.11410 1.13851 1.16829 1.19735 1.20711 1.25261 1.26186 1.27151 1.28790 1.34085 1.34293 1.35915 1.38309 1.41620 1.45427 1.45624 1.48684 1.53032 1.56771 1.61810 1.74830 1.78364 22.21312 22.31615 22.48996 22.52574 22.53837 22.54726 22.55715 22.57641 22.61298 22.62640 22.63442 22.64198 22.66952 22.68764 22.70113 22.73187 22.77384 31.32640 31.35468 31.47442 31.54266 41.44790 41.45055 41.54289 41.56750 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 33 34 35 36 37 38 39 40 41 42 43 O O O O N N N N C C C C C C 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 H H H H -0.189420 -0.275071 -0.213422 -0.207901 -0.055725 -0.421739 0.022992 0.015315 -0.555466 0.101033 -0.359313 0.324300 -0.367183 -0.355611 -0.676655 0.446172 0.305448 -0.437249 -0.362546 0.253643 -0.289599 -0.498297 0.446459 -0.804922 -0.368445 0.240574 0.231801 0.223725 0.217475 0.227766 0.260738 0.228085 0.231058 0.208543 0.234614 0.234222 0.366171 0.291433 0.335599 0.238820 0.227786 0.232723 0.292070 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 18 19 20 21 22 23 24 25 O O O O N N N N C C C C C C C C C C C C C C C C C -0.189420 -0.275071 -0.213422 -0.207901 -0.055725 -0.055568 0.022992 0.015315 -0.083091 0.101033 0.081887 0.324300 -0.139416 -0.094873 -0.008970 0.446172 0.305448 -0.202635 -0.128324 0.253643 0.001834 -0.162698 0.446459 -0.105594 -0.076374 0.00000 4.06994653e+00 -6.31290349e-02 1.63872050e-02 5.55518105e+02 -5.58309462e+00 2.97068957e+02 -1.51224302e+00 -9.03262126e+00 1.07581602e+02 -24.3410 -4.5157 -2.0181 0.0004 0.0006 0.0007 5.3493 16.8727 29.2868 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.0223 16.5352 29.2659 34.0986 36.7875 46.8716 58.5722 74.2789 78.2532 95.2623 124.0480 141.8769 154.7754 164.4035 183.0157 207.2728 229.2001 257.2719 271.0655 305.1823 311.4868 316.8081 361.7988 368.5762 373.1469 399.0964 405.4599 416.3263 445.1506 480.5103 500.3063 513.4976 523.0559 569.6787 607.3217 628.9924 637.8406 649.3826 667.7463 671.5585 704.6044 722.1597 725.0766 738.2806 752.1942 752.7397 803.6041 828.0471 835.6858 842.6877 851.4137 858.9133 878.9400 886.2108 910.3426 959.1145 963.8914 983.2066 990.1740 992.2982 1008.0665 1011.3355 1045.6686 1047.1334 1050.1821 1082.0162 1090.0884 1099.2492 1102.9581 1131.7176 1136.8683 1164.4838 1196.6466 1210.1747 1216.5443 1227.6458 1232.0901 1272.2006 1283.1852 1300.2664 1307.6112 1318.6150 1333.1383 1342.6349 1360.5344 1366.4830 1390.1135 1395.6646 1398.7918 1414.7822 1449.9233 1467.2366 1470.1804 1474.1747 1476.2715 1478.3955 1485.6616 1501.8035 1508.7945 1516.7946 1534.1286 1572.9172 1583.0090 1621.1707 1622.2718 2977.5128 2978.0953 2979.8100 2991.3434 3032.6593 3056.4154 3061.6533 3077.8828 3082.3511 3088.9515 3125.2542 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