Gaussian 09 GINC-KIMIK2020 CBGUSER 000194949 EM64L-G09RevD.01 2-Nov-2017 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 312.1476999999998 0 1 AuxInfo=1/0/N:17,22,21,16,15,19,18,14,20,13,12,11,23,10,9,3,5,4,2,6,1,7,8/CRV:6.3,7.3,9.3,13.3,17.1,18.1,20.1,23.1/rA:45OOOO1O1O1OO1NNCCCCCCCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s9s11;s10s11;s2s12;s3s13;s14;s15;s4s9;s5s10;s6s16;s18;s19;s7s8s20;s11;s12;s13;s14;s15;s9;s16;s16;s10;s17;s17;s17;s1;s2;s3;s21;s21;s21;s22;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24413.inp" -scrdir="/scratch/" chk=000194949.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 000194949 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 16 16 16 16 16 16 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 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 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 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 1 2 2 3 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 20 21 21 21 22 22 22 11 36 14 37 15 38 18 19 20 23 45 23 12 18 29 13 19 32 12 13 24 14 25 15 26 16 27 17 28 20 30 31 33 34 35 21 22 23 39 40 41 42 43 44 1.4323 0.9794 1.4354 0.9899 1.4297 0.9801 1.2246 1.2244 1.2019 1.3657 0.9994 1.2014 1.4711 1.4014 1.0164 1.4773 1.4055 1.0156 1.558 1.5501 1.1206 1.5548 1.1296 1.5624 1.1298 1.5386 1.1172 1.5216 1.1185 1.4945 1.1205 1.1133 1.0958 1.0999 1.0967 1.4946 1.4954 1.5488 1.0944 1.1007 1.112 1.0946 1.1014 1.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 11 14 15 23 12 12 18 13 13 19 1 1 1 12 12 13 9 9 9 11 11 14 10 10 10 11 11 15 2 2 2 12 12 16 3 3 3 13 13 17 14 14 14 20 20 30 15 15 15 33 33 34 4 4 9 5 5 10 6 6 16 18 18 18 39 39 40 19 19 19 42 42 43 7 7 8 1 2 3 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 36 37 38 45 18 29 29 19 32 32 12 13 24 13 24 24 11 14 25 14 25 25 11 15 26 15 26 26 12 16 27 16 27 27 13 17 28 17 28 28 20 30 31 30 31 31 33 34 35 34 35 35 9 21 21 10 22 22 16 23 23 39 40 41 40 41 41 42 43 44 43 44 44 8 20 20 111.4158 109.9335 111.3686 113.0427 120.5929 116.4038 123.0025 119.8786 116.3163 120.6529 107.4029 111.2733 102.0883 115.2722 110.3611 109.6248 111.9238 110.487 108.6761 108.0052 108.758 108.9343 111.4079 110.3461 108.0512 109.3315 107.9516 109.7019 104.898 110.2562 108.5519 111.7616 110.2262 110.9378 109.4871 110.7315 101.9404 111.6587 110.9096 111.7004 112.539 109.279 110.1921 108.4765 112.0367 103.9191 112.8909 110.2448 111.8478 106.8958 107.6927 106.9679 119.8168 124.5995 115.5732 120.283 124.1095 115.4649 126.6211 120.1723 113.2059 114.7971 110.6574 108.9978 107.8974 107.6557 106.475 114.8388 110.5674 109.1504 107.7124 107.7855 106.4221 122.501 108.8052 128.6807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 36 36 36 37 37 37 38 38 38 45 45 18 18 18 29 29 29 12 12 29 29 19 19 19 32 32 32 13 13 32 32 1 1 1 13 13 13 24 24 24 1 1 1 12 12 12 24 24 24 9 9 9 11 11 11 25 25 25 10 10 10 11 11 11 26 26 26 2 2 2 12 12 12 27 27 27 3 3 3 13 13 13 28 28 28 14 14 30 30 31 31 4 4 4 9 9 9 5 5 5 10 10 10 6 6 16 16 1 1 1 2 2 2 3 3 3 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 11 11 11 14 14 14 15 15 15 23 23 12 12 12 12 12 12 18 18 18 18 13 13 13 13 13 13 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 12 13 24 12 16 27 13 17 28 8 20 11 14 25 11 14 25 4 21 4 21 11 15 26 11 15 26 5 22 5 22 9 14 25 9 14 25 9 14 25 10 15 26 10 15 26 10 15 26 2 16 27 2 16 27 2 16 27 3 17 28 3 17 28 3 17 28 20 30 31 20 30 31 20 30 31 33 34 35 33 34 35 33 34 35 6 23 6 23 6 23 39 40 41 39 40 41 42 43 44 42 43 44 7 8 7 8 -65.2699 61.7541 178.6247 174.2739 -65.2544 56.4571 -66.4984 57.0434 175.9992 -2.5807 178.6307 -121.2795 118.3179 -1.1502 58.3875 -62.0152 178.5168 -5.6609 173.218 174.6947 -6.4263 -121.0449 117.3132 -2.6226 78.8823 -42.7596 -162.6954 1.2901 177.1253 160.4891 -23.6756 171.1649 -66.9971 51.0834 46.5234 168.3615 -73.558 -78.3223 43.5157 161.5962 -72.6952 49.534 168.8227 49.9028 172.132 -68.5792 175.1307 -62.6401 56.6486 54.5447 -64.9244 171.2171 -68.1759 172.355 48.4965 173.8567 54.3876 -69.4709 -31.2002 -154.194 80.5237 -154.064 82.9423 -42.3401 87.7354 -35.2584 -160.5408 66.7498 -53.8257 -167.4146 -176.9934 62.4311 -51.1578 -53.5362 -174.1118 72.2993 -68.9928 50.4775 169.3586 53.2896 172.7599 -68.359 178.1325 -62.3971 56.484 -18.3604 161.3369 102.6753 -77.6274 -143.1911 36.5062 -142.7228 -20.313 96.4528 38.4588 160.8686 -82.3656 -145.3455 -23.2209 93.5196 38.9985 161.1231 -82.1364 -95.4037 85.9051 84.8774 -93.8139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14220 LenP2D= 44184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.01D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00112 0.00137 0.00324 0.00406 0.00485 0.00540 0.00592 0.00806 0.00849 0.00916 0.01075 0.01195 0.01214 0.01277 0.01404 0.01521 0.02150 0.02443 0.02552 0.03017 0.03386 0.03607 0.03882 0.04001 0.04101 0.04331 0.04436 0.04581 0.04690 0.04883 0.05001 0.05140 0.05188 0.05295 0.05502 0.05630 0.05818 0.06060 0.06816 0.07087 0.07186 0.07467 0.07736 0.07768 0.07893 0.08044 0.09605 0.12873 0.14056 0.15024 0.15756 0.15828 0.15911 0.15973 0.15991 0.15998 0.16013 0.16017 0.16058 0.16172 0.16221 0.16346 0.16464 0.16909 0.17241 0.17266 0.17754 0.18394 0.18841 0.19508 0.19777 0.20534 0.22244 0.23185 0.23599 0.24134 0.24481 0.24896 0.25087 0.25482 0.25780 0.26611 0.26926 0.26977 0.27536 0.27775 0.28243 0.29693 0.30167 0.30413 0.30616 0.31065 0.31593 0.31661 0.31788 0.31887 0.32285 0.32399 0.32671 0.32908 0.33081 0.33587 0.33608 0.33691 0.34045 0.34129 0.34278 0.34328 0.34862 0.35984 0.37365 0.39944 0.40541 0.41998 0.44891 0.44943 0.45061 0.46218 0.47810 0.49358 0.50496 0.51462 0.51946 0.58053 0.86673 0.93410 0.99226 1.04009 RFO step: Lambda=-1.55705495D-07. 1 2 3 0.00171214 0.00000244 0.00000000 0.00000178 0.00000007 0.00000007 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 A74 A75 A76 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.80087 1.87601 2.78876 1.87938 2.78723 1.88028 2.40436 2.41182 2.37675 2.64143 1.88261 2.34847 2.76993 2.62641 1.93299 2.78176 2.61872 1.92959 2.95311 2.91815 2.08305 2.92012 2.09481 2.94345 2.09403 2.91259 2.09688 2.91019 2.08852 2.86105 2.09908 2.09205 2.09180 2.08420 2.08754 2.87338 2.86754 2.93353 2.08659 2.08147 2.09010 2.08733 2.07995 2.08965 1.90253 1.87174 1.90256 1.92619 2.14111 2.03125 2.10866 2.11571 2.08278 2.06953 1.89799 1.96556 1.79905 1.99673 1.89600 1.89704 1.97560 1.91366 1.84613 1.90247 1.90194 1.92337 1.95351 1.94647 1.82708 1.98526 1.87496 1.86564 1.82995 1.94516 1.92020 1.95388 1.89550 1.91701 1.90570 1.93375 1.82330 1.96767 1.91619 1.91174 1.97426 1.92267 1.94394 1.88500 1.90448 1.82682 1.94487 1.89706 1.94819 1.88728 1.89772 1.88688 2.12636 2.14123 2.01486 2.11546 2.14183 2.02453 2.16306 2.05283 2.06722 1.97586 1.91329 1.88107 1.91193 1.89208 1.88731 1.97132 1.91257 1.88076 1.90861 1.89165 1.89741 2.16555 1.93054 2.18709 -0.98590 1.24611 -2.99590 3.04943 -1.11653 1.01426 -0.67396 1.50331 -2.72276 -0.00653 3.13222 -1.98066 2.17420 0.10063 1.23111 -0.89722 -2.97079 -0.05294 3.04843 3.01544 -0.16637 -2.34322 1.69350 -0.31767 0.98727 -1.25920 3.01282 -0.00635 3.08049 2.94775 -0.24860 2.93771 -1.21090 0.88883 0.72345 2.85803 -1.32542 -1.39932 0.73526 2.83499 -1.19150 1.03435 3.09539 0.98744 -3.06989 -1.00884 3.10965 -0.94768 1.11336 0.92152 -1.18995 2.97362 -1.24997 2.92174 0.80212 2.94673 0.83526 -1.28436 -0.86841 -3.02571 1.12084 -3.09790 1.02798 -1.10865 1.11889 -1.03842 3.10813 0.99869 -1.11277 -3.13187 3.04206 0.93060 -1.08850 -1.13394 3.03778 1.01868 -1.27644 0.80163 2.88122 0.86525 2.94332 -1.26027 3.00438 -1.20074 0.87885 -0.17252 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-0.00004 0.00015 0.00002 -0.00007 -0.00003 -0.00003 -0.00001 0.00010 -0.00006 -0.00001 -0.00002 -0.00006 0.00003 0.00007 0.00001 0.00000 0.00004 0.00005 -0.00003 -0.00008 0.00004 -0.00012 -0.00005 0.00007 0.00003 0.00002 0.00001 0.00000 -0.00005 0.00018 -0.00001 0.00003 -0.00003 0.00003 -0.00005 0.00006 0.00017 0.00004 0.00025 -0.00007 -0.00005 0.00004 0.00005 0.00021 -0.00009 0.00014 0.00001 0.00003 0.00012 0.00003 -0.00002 -0.00017 0.00004 -0.00010 -0.00002 -0.00001 -0.00001 0.00010 0.00009 0.00000 0.00030 0.00001 -0.00015 -0.00025 0.00001 -0.00015 -0.00002 0.00005 0.00009 0.00003 0.00006 -0.00013 0.00031 -0.00001 -0.00016 -0.00004 -0.00009 0.00012 -0.00001 0.00012 0.00004 -0.00017 -0.00013 -0.00010 0.00022 -0.00009 0.00005 0.00004 -0.00003 -0.00003 0.00007 -0.00003 0.00011 -0.00010 0.00003 -0.00002 0.00000 0.00006 0.00000 0.00003 -0.00007 0.00003 -0.00005 -0.00019 0.00003 0.00000 -0.00010 0.00016 0.00011 0.00008 -0.00017 0.00009 0.00115 0.00121 0.00110 -0.00141 -0.00142 -0.00150 0.00330 0.00324 0.00330 -0.00005 -0.00007 0.00100 0.00105 0.00100 0.00027 0.00032 0.00027 0.00015 0.00064 0.00091 0.00140 -0.00113 -0.00121 -0.00109 -0.00280 -0.00288 -0.00276 -0.00111 -0.00150 0.00052 0.00013 -0.00076 -0.00086 -0.00075 -0.00083 -0.00093 -0.00082 -0.00062 -0.00072 -0.00061 0.00042 0.00050 0.00010 0.00048 0.00056 0.00016 0.00036 0.00043 0.00004 -0.00018 -0.00002 -0.00015 -0.00016 -0.00001 -0.00014 -0.00021 -0.00005 -0.00018 -0.00103 -0.00090 -0.00072 -0.00115 -0.00102 -0.00084 -0.00081 -0.00068 -0.00050 0.00012 -0.00004 0.00010 0.00006 -0.00010 0.00004 0.00023 0.00006 0.00020 0.00105 0.00080 0.00092 0.00102 0.00077 0.00089 0.00078 0.00053 0.00064 0.00099 0.00055 0.00116 0.00071 0.00104 0.00060 -0.00124 -0.00129 -0.00133 -0.00174 -0.00178 -0.00183 0.00450 0.00427 0.00442 0.00490 0.00467 0.00481 0.00244 0.00242 0.00286 0.00284 2.80081 1.87602 2.78870 1.87933 2.78711 1.88031 2.40438 2.41190 2.37671 2.64159 1.88263 2.34840 2.76989 2.62638 1.93298 2.78186 2.61866 1.92958 2.95309 2.91809 2.08308 2.92019 2.09482 2.94344 2.09407 2.91264 2.09685 2.91011 2.08855 2.86093 2.09904 2.09213 2.09183 2.08422 2.08755 2.87338 2.86749 2.93371 2.08658 2.08149 2.09007 2.08736 2.07990 2.08971 1.90270 1.87178 1.90281 1.92612 2.14107 2.03129 2.10871 2.11592 2.08270 2.06967 1.89799 1.96559 1.79918 1.99676 1.89598 1.89687 1.97564 1.91356 1.84611 1.90247 1.90194 1.92347 1.95360 1.94647 1.82738 1.98527 1.87481 1.86539 1.82995 1.94501 1.92018 1.95393 1.89559 1.91704 1.90576 1.93362 1.82360 1.96766 1.91602 1.91170 1.97416 1.92278 1.94393 1.88512 1.90452 1.82665 1.94474 1.89696 1.94841 1.88719 1.89778 1.88692 2.12633 2.14120 2.01493 2.11543 2.14194 2.02443 2.16309 2.05281 2.06722 1.97591 1.91330 1.88110 1.91187 1.89211 1.88726 1.97112 1.91260 1.88076 1.90851 1.89181 1.89752 2.16564 1.93037 2.18718 -0.98475 1.24732 -2.99480 3.04803 -1.11796 1.01276 -0.67065 1.50655 -2.71946 -0.00659 3.13215 -1.97965 2.17525 0.10164 1.23138 -0.89690 -2.97051 -0.05280 3.04906 3.01635 -0.16498 -2.34435 1.69229 -0.31876 0.98447 -1.26209 3.01005 -0.00746 3.07899 2.94827 -0.24846 2.93695 -1.21176 0.88808 0.72263 2.85710 -1.32624 -1.39994 0.73453 2.83438 -1.19108 1.03485 3.09550 0.98793 -3.06933 -1.00868 3.11000 -0.94725 1.11340 0.92135 -1.18997 2.97346 -1.25013 2.92173 0.80199 2.94652 0.83520 -1.28454 -0.86943 -3.02661 1.12012 -3.09905 1.02696 -1.10949 1.11808 -1.03910 3.10763 0.99882 -1.11281 -3.13177 3.04213 0.93050 -1.08846 -1.13371 3.03785 1.01889 -1.27539 0.80243 2.88214 0.86628 2.94410 -1.25938 3.00516 -1.20021 0.87950 -0.17153 2.98246 1.96129 -1.16791 -2.34572 0.80826 -2.81260 -0.67220 1.37806 0.36910 2.50950 -1.72343 -2.70062 -0.56836 1.49358 0.49704 2.62929 -1.59195 3.10783 -0.03666 -0.04536 3.09333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000018 0.009389 0.001712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.602027e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 20 21 21 21 22 22 22 11 36 14 37 15 38 18 19 20 23 45 23 12 18 29 13 19 32 12 13 24 14 25 15 26 16 27 17 28 20 30 31 33 34 35 21 22 23 39 40 41 42 43 44 1.4822 0.9927 1.4757 0.9945 1.4749 0.995 1.2723 1.2763 1.2577 1.3978 0.9962 1.2428 1.4658 1.3898 1.0229 1.472 1.3858 1.0211 1.5627 1.5442 1.1023 1.5453 1.1085 1.5576 1.1081 1.5413 1.1096 1.54 1.1052 1.514 1.1108 1.1071 1.1069 1.1029 1.1047 1.5205 1.5174 1.5524 1.1042 1.1015 1.106 1.1046 1.1007 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A74 A75 A76 11 14 15 23 12 12 18 13 13 19 1 1 1 12 12 13 9 9 9 11 11 14 10 10 10 11 11 15 2 2 2 12 12 16 3 3 3 13 13 17 14 14 14 20 20 30 15 15 15 33 33 34 4 4 9 5 5 10 6 6 16 18 18 18 39 39 40 19 19 19 42 42 43 7 7 8 1 2 3 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 36 37 38 45 18 29 29 19 32 32 12 13 24 13 24 24 11 14 25 14 25 25 11 15 26 15 26 26 12 16 27 16 27 27 13 17 28 17 28 28 20 30 31 30 31 31 33 34 35 34 35 35 9 21 21 10 22 22 16 23 23 39 40 41 40 41 41 42 43 44 43 44 44 8 20 20 109.0069 107.2427 109.0086 110.3623 122.6768 116.3819 120.8175 121.2213 119.3347 118.5753 108.7467 112.6183 103.078 114.4042 108.6325 108.6925 113.1935 109.6446 105.7754 109.0035 108.9734 110.2012 111.9279 111.5245 104.6839 113.747 107.4273 106.8933 104.8483 111.4494 110.0192 111.9491 108.6041 109.8365 109.1887 110.7954 104.4671 112.7394 109.7894 109.5348 113.1166 110.1607 111.3798 108.0027 109.1185 104.6691 111.4329 108.6935 111.6228 108.1334 108.7316 108.1105 121.8313 122.6834 115.443 121.2068 122.7179 115.9968 123.9343 117.6187 118.4431 113.2082 109.6237 107.7776 109.5457 108.4084 108.1349 112.9481 109.5823 107.7593 109.3552 108.3835 108.7137 124.0771 110.6115 125.3111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 D99 D100 D101 D102 D103 D104 D105 D106 36 36 36 37 37 37 38 38 38 45 45 18 18 18 29 29 29 12 12 29 29 19 19 19 32 32 32 13 13 32 32 1 1 1 13 13 13 24 24 24 1 1 1 12 12 12 24 24 24 9 9 9 11 11 11 25 25 25 10 10 10 11 11 11 26 26 26 2 2 2 12 12 12 27 27 27 3 3 3 13 13 13 28 28 28 14 14 30 30 31 31 4 4 4 9 9 9 5 5 5 10 10 10 6 6 16 1 1 1 2 2 2 3 3 3 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 11 11 11 14 14 14 15 15 15 23 23 12 12 12 12 12 12 18 18 18 18 13 13 13 13 13 13 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 12 13 24 12 16 27 13 17 28 8 20 11 14 25 11 14 25 4 21 4 21 11 15 26 11 15 26 5 22 5 22 9 14 25 9 14 25 9 14 25 10 15 26 10 15 26 10 15 26 2 16 27 2 16 27 2 16 27 3 17 28 3 17 28 3 17 28 20 30 31 20 30 31 20 30 31 33 34 35 33 34 35 33 34 35 6 23 6 23 6 23 39 40 41 39 40 41 42 43 44 42 43 44 7 8 7 -56.4879 71.3968 -171.6526 174.7197 -63.9727 58.1128 -38.6149 86.1331 -156.0027 -0.3742 179.4628 -113.4833 124.5723 5.7657 70.5374 -51.407 -170.2135 -3.0334 174.662 172.7721 -9.5325 -134.2565 97.0303 -18.201 56.5662 -72.147 172.6217 -0.3636 176.4992 168.8937 -14.2434 168.3183 -69.3792 50.9264 41.4508 163.7533 -75.9411 -80.1754 42.1271 162.4327 -68.2682 59.2639 177.353 56.5764 -175.8916 -57.8024 178.1696 -54.2983 63.7908 52.7993 -68.1792 170.3756 -71.6181 167.4034 45.9582 168.8353 47.8568 -73.5884 -49.756 -173.3606 64.2194 -177.4965 58.8988 -63.5211 64.1074 -59.4973 178.0828 57.2209 -63.7569 -179.4427 174.2974 53.3196 -62.3663 -64.97 174.0522 58.3663 -73.1346 45.9301 165.0818 49.5753 168.64 -72.2083 172.1381 -68.7972 50.3545 -9.8846 170.8509 112.3074 -66.9571 -134.4599 46.2756 -161.0791 -38.4403 79.0334 21.2473 143.886 -98.6403 -154.9922 -32.8094 85.3231 28.1971 150.3799 -91.4876 177.9259 -2.2395 -2.7628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1476999999998 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0.73064 0.87015 0.89199 0.14070 0.06598 0.02387 1.17457 0.81375 0.79728 0.34970 0.93976 0.84486 0.70297 0.06879 0.03233 0.12131 1.17414 0.81429 0.72314 0.72439 0.94921 0.91705 0.89573 0.24385 0.21046 0.17492 1.17414 0.81429 0.72396 0.72224 0.94641 0.90687 0.90668 0.23906 0.19446 0.18874 1.17457 0.81373 0.81025 0.26447 0.83860 0.79265 0.84189 0.15811 0.14798 0.08804 0.50875 0.20965 0.49705 0.24016 0.49745 0.24826 0.50871 0.24124 0.51005 0.23524 0.49177 0.19457 0.49148 0.22298 0.50129 0.22870 0.49809 0.20634 0.51352 0.27152 0.50943 0.24604 0.51268 0.24800 0.49403 0.18096 0.47560 0.14802 0.49193 0.16554 0.51167 0.26790 0.50615 0.24910 0.49397 0.20236 0.51142 0.26757 0.50562 0.24818 0.49707 0.21073 0.46566 0.14454 -0.0250 -1.2528 -0.9073 1.5470 -136.3973 -143.6431 -133.3994 -11.7180 -6.3524 -2.6158 1.4159 -5.8298 4.4139 -11.7180 -6.3524 -2.6158 83.8889 -52.9531 1.3781 13.1035 -109.4661 -44.4724 -34.7934 -14.0218 -16.9787 24.7700 -7669.1080 -2524.2106 -865.7240 -416.4954 -147.2110 7.4175 -25.4570 -143.6997 10.5920 -1746.0728 -1698.8053 -560.2952 -147.1760 -11.2349 23.2528 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 0 312.1476999999998 AuxInfo=1/0/N:17,22,21,16,15,19,18,14,20,13,12,11,23,10,9,3,5,4,2,6,1,7,8/CRV:6.3,7.3,9.3,13.3,17.1,18.1,20.1,23.1/rA:45OOOO1O1O1OO1NNCCCCCCCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s9s11;s10s11;s2s12;s3s13;s14;s15;s4s9;s5s10;s6s16;s18;s19;s7s8s20;s11;s12;s13;s14;s15;s9;s16;s16;s10;s17;s17;s17;s1;s2;s3;s21;s21;s21;s22;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.780942 0.000000 4.398186 6.444589 0.000000 4.753739 4.804476 5.898970 0.000000 5.144671 6.050259 3.177821 3.594033 0.000000 5.480536 2.803168 9.035076 6.338352 8.521457 0.000000 6.789516 5.074891 10.218627 5.497072 8.786561 3.573698 0.000000 7.697620 5.353689 11.361341 7.382713 10.317683 2.855816 2.333427 0.000000 3.786034 2.719813 5.219934 2.327183 3.714253 4.899526 5.419040 6.674783 0.000000 3.074045 5.156844 2.831984 3.313826 2.319912 7.386744 7.799622 9.276273 3.312010 0.000000 1.482156 2.967276 3.869197 3.932401 4.098739 5.251614 6.585864 7.549177 2.528808 2.499859 0.000000 2.475410 2.394663 5.083557 2.857009 4.317761 4.374703 5.164446 6.337670 1.465783 3.042127 1.562720 0.000000 2.518308 4.204860 2.472201 3.935241 2.815052 6.689126 7.756399 8.908517 2.944493 1.472044 1.544218 2.611669 0.000000 3.020451 1.475746 6.346051 3.996978 5.808640 2.853619 4.288770 5.030316 2.461559 4.533144 2.530329 1.545259 3.920260 0.000000 3.070250 5.205698 1.474939 5.457069 3.602867 7.715345 9.143956 10.129789 4.419958 2.505103 2.597682 4.005197 1.557604 5.101362 0.000000 4.302928 2.493364 7.632083 3.973041 6.599198 2.449506 2.766347 3.801059 3.052204 5.486773 3.907387 2.558089 5.161940 1.541276 6.483417 0.000000 3.675818 4.994363 2.481919 6.408575 4.622637 7.564139 9.536658 10.199342 4.872553 3.874066 3.104886 4.529229 2.579179 5.290587 1.540008 6.780660 0.000000 4.711642 4.032271 5.615454 1.272333 3.341494 5.888598 5.605805 7.212466 1.389835 3.423786 3.576191 2.505977 3.594940 3.592002 5.115813 3.754931 5.816979 0.000000 4.433782 5.981053 3.174092 3.174790 1.276281 8.260961 8.341635 9.976236 3.680113 1.385765 3.671821 3.904856 2.490383 5.449767 3.398820 6.213787 4.701934 3.318204 0.000000 5.337478 2.985290 8.886426 5.442087 8.024814 1.257722 2.427208 2.486862 4.381249 6.914016 5.076423 3.914925 6.445348 2.549514 7.648103 1.514004 7.735115 5.150453 7.691374 0.000000 6.041936 4.875704 6.158262 2.453612 3.490811 6.790261 6.495529 8.005466 2.461591 4.430016 4.756341 3.849034 4.521218 4.795297 5.898991 4.885790 6.451220 1.520527 3.944749 6.116309 0.000000 5.333178 7.105579 4.359223 3.391231 2.454601 9.113462 8.647525 10.513894 4.686708 2.463001 4.833904 4.845976 3.845847 6.354626 4.696402 6.875145 6.106140 3.997580 1.517437 8.387421 4.614369 0.000000 6.666934 4.494854 10.255254 6.157003 9.133106 2.408718 1.397786 1.242757 5.537517 8.083939 6.474146 5.191336 7.788599 3.982961 9.065165 2.634546 9.242241 6.033714 8.760565 1.552359 6.908890 9.273438 0.000000 2.037459 2.514072 4.155222 4.774196 4.723737 4.973939 6.886045 7.528337 2.938880 3.434252 1.102304 2.181259 2.165814 2.609425 2.785639 4.127018 2.694543 4.191596 4.521971 5.056363 5.188984 5.802960 6.556899 0.000000 2.640361 3.368626 5.366240 2.337957 4.374838 4.867424 4.956743 6.448868 2.064181 2.879636 2.190292 1.108527 2.986604 2.190819 4.413270 2.720465 5.221250 2.522140 3.697710 4.183839 4.028584 4.318876 5.242740 3.074877 0.000000 3.444271 4.112420 2.713866 3.800090 2.310454 6.768760 7.835968 8.968536 2.576379 2.054702 2.153486 2.810495 1.108114 4.103370 2.158047 5.259147 2.781689 3.165534 2.499388 6.528703 3.775395 3.988248 7.860828 2.490587 3.357679 0.000000 2.558768 2.128437 6.477049 4.754335 6.396582 2.942867 4.660594 5.205636 3.405303 4.791126 2.632056 2.170973 4.159331 1.109620 5.124044 2.183456 5.292320 4.516851 5.895685 2.847763 5.805889 6.761157 4.252276 2.664667 2.603418 4.585716 0.000000 2.779693 5.652719 2.052164 5.896840 4.364916 7.930798 9.327429 10.311191 5.049663 2.797876 2.879176 4.349946 2.193909 5.354899 1.105196 6.731729 2.175159 5.744371 3.879328 7.865439 6.697981 4.948962 9.256734 3.168865 4.594239 3.080467 5.162615 0.000000 4.274158 2.365508 5.443339 3.241322 4.113165 4.768056 5.753367 6.716771 1.022895 4.003751 2.907919 2.127747 3.328042 2.691941 4.627673 3.361681 4.767071 2.105848 4.334648 4.451301 2.620680 5.480981 5.677530 2.942155 2.973255 2.739415 3.680315 5.377001 0.000000 4.937736 2.788802 7.720428 3.483803 6.267937 3.097157 2.815476 4.089309 2.685441 5.532506 4.257995 2.759449 5.284356 2.188492 6.710094 1.110788 7.035105 3.133320 6.027462 2.136721 4.054586 6.664049 2.931386 4.511455 2.933985 5.174227 3.103996 7.103652 2.938388 0.000000 4.327777 3.457438 7.830915 3.805914 6.737433 3.218970 2.500879 4.011291 3.516548 5.440943 4.188259 2.847645 5.381307 2.201178 6.728727 1.107066 7.233455 3.951466 6.169395 2.148425 5.224768 6.608994 2.797644 4.635116 2.561457 5.624782 2.532262 6.849533 4.073718 1.755637 0.000000 2.878762 5.584135 3.321483 3.676877 3.216401 7.563317 7.829220 9.354851 3.951709 1.021093 2.817177 3.368298 2.163864 4.749304 2.927770 5.644221 4.369757 4.053957 2.077643 7.053387 5.211959 2.596433 8.163143 3.833047 2.953866 2.985094 4.816759 2.823721 4.736782 5.830576 5.424694 0.000000 4.255830 4.729248 2.868845 6.249841 4.381651 7.438042 9.430548 10.059669 4.538794 4.125437 3.329223 4.510407 2.773212 5.255778 2.200623 6.684394 1.106931 5.474659 4.733691 7.617695 5.886488 6.224773 9.118107 2.806296 5.325735 2.523387 5.462020 3.102848 4.243020 6.791229 7.257826 4.818812 0.000000 4.548942 6.046948 2.613699 7.394726 5.263704 8.574535 10.623607 11.249048 5.947248 4.647004 4.154387 5.612783 3.510807 6.367228 2.162589 7.868284 1.102913 6.833043 5.383279 8.795893 7.397544 6.729519 10.311411 3.760774 6.257096 3.715779 6.304855 2.551595 5.829142 8.137760 8.303518 5.075055 1.789314 0.000000 3.237462 4.490556 3.434661 6.621466 5.393852 6.867376 9.101787 9.578431 4.925390 4.311542 2.906295 4.345363 2.952100 4.816012 2.201300 6.351914 1.104681 6.040166 5.336620 7.157682 6.817808 6.700763 8.688522 2.251127 5.096152 3.311711 4.652233 2.478173 4.797475 6.749630 6.833824 4.672435 1.797495 1.787232 0.000000 0.992743 4.363868 4.640115 4.382376 5.075784 5.845378 6.624002 7.776666 3.929740 2.842855 2.034881 2.619661 2.795750 3.335060 3.505357 4.359318 4.405039 4.605044 4.167537 5.506811 6.023949 4.813011 6.691082 2.872410 2.351413 3.767881 2.924912 3.122232 4.612287 4.966903 4.141353 2.377298 4.987751 5.241167 4.113264 0.000000 4.385645 0.994527 7.316646 5.649209 7.044427 2.073609 4.957203 4.807691 3.662247 6.088052 3.800695 3.263813 5.120342 2.009231 6.022196 2.685622 5.685324 4.921425 6.957126 2.633011 5.728523 8.054191 4.127512 3.256898 4.140724 5.075304 2.359486 6.395868 3.282872 3.124349 3.690596 6.449623 5.449302 6.689896 5.048487 4.991606 0.000000 4.803504 6.347189 0.994999 5.486437 2.411542 9.017226 10.063849 11.267931 4.848673 2.785469 3.996781 4.992080 2.495397 6.323540 2.030140 7.522753 2.877092 5.106931 2.754200 8.813349 5.448474 4.035325 10.147539 4.295954 5.306309 2.339792 6.622352 2.859336 5.020149 7.468530 7.770084 3.508766 2.889198 3.150336 3.886168 5.023347 7.267570 0.000000 6.310084 4.517695 6.475440 3.349124 4.115797 6.467893 6.563036 7.795085 2.597567 5.051571 4.932798 4.061424 4.830763 4.760208 6.123717 4.891034 6.414004 2.203280 4.711642 5.941433 1.104174 5.571129 6.787442 5.134835 4.493817 3.969676 5.822812 6.998632 2.316198 4.023986 5.443117 5.891254 5.712349 7.362529 6.723401 6.450717 5.300810 5.757007 0.000000 6.863429 5.647296 7.114435 2.669502 4.258442 7.233175 6.410193 8.068296 3.308038 5.212899 5.669822 4.607016 5.487195 5.452129 6.901188 5.254036 7.525870 2.156424 4.620178 6.430462 1.101464 4.986075 6.994346 6.166381 4.606619 4.814481 6.474735 7.649046 3.546635 4.313085 5.475646 5.898456 6.984203 8.472638 7.878687 6.740246 6.430741 6.396742 1.801725 0.000000 6.224372 5.526548 5.565203 2.881906 2.687849 7.678650 7.518411 9.046604 3.018298 4.144546 4.920322 4.320265 4.330610 5.471886 5.558217 5.768357 6.183295 2.135946 3.390670 7.059288 1.106033 4.092494 7.930915 5.382418 4.484996 3.502798 6.407804 6.411925 3.180068 5.032409 6.067684 5.006349 5.606662 7.031747 6.717571 6.201880 6.440773 4.760271 1.792715 1.787432 0.000000 5.156620 7.455893 4.505876 3.972792 3.335559 9.329799 8.851730 10.720217 5.254481 2.623646 4.969783 5.114232 4.086593 6.567204 4.776152 7.117164 6.279195 4.715786 2.197659 8.609441 5.540153 1.104567 9.484188 5.994313 4.464665 4.499005 6.804307 4.776742 6.110881 7.059626 6.731174 2.321201 6.582346 6.846523 6.795770 4.509026 8.364168 4.419928 6.482833 5.914448 5.112873 0.000000 6.319521 7.998089 4.647985 4.219092 2.644478 10.099399 9.604023 11.493033 5.505023 3.330351 5.752923 5.820271 4.606270 7.345475 5.276929 7.867217 6.648794 4.726668 2.152588 9.379173 5.050352 1.100663 10.254206 6.657034 5.365160 4.606443 7.794941 5.593466 6.210246 7.578858 7.638938 3.549661 6.704606 7.162385 7.365322 5.847903 8.966853 4.218362 6.001438 5.353994 4.342538 1.799273 0.000000 5.561476 6.931278 5.241341 2.650699 2.924454 8.728558 7.898863 9.877733 4.401074 2.964903 5.011763 4.670064 4.283435 6.100900 5.387105 6.382707 6.725026 3.476672 2.132847 7.890686 4.103876 1.105798 8.637206 6.007422 4.025522 4.341137 6.600185 5.674649 5.260824 6.073708 6.051254 3.097182 6.761528 7.460311 7.225900 4.985541 7.852680 4.858386 5.148133 4.281193 3.758371 1.792561 1.793110 0.000000 7.739642 6.041280 11.170591 6.250682 9.640180 4.356431 0.996232 2.442628 6.342982 8.697724 7.567820 6.136754 8.716100 5.284312 10.117125 3.762200 10.530614 6.424546 9.188014 3.308437 7.232110 9.401533 1.978725 7.881923 5.875426 8.787646 5.626445 10.288527 6.675435 3.743826 3.442683 8.701069 10.418979 11.617809 10.096428 7.531505 5.877840 11.002210 7.311108 7.030889 8.270488 9.596770 10.335742 8.594889 0.000000 0.4205734 0.1311782 0.1125760 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= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14186 LenP2D= 44025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.16D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 263 264 264 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1217.78599052803 -1217.85042260656 -0.064432078527 -1215.34095569936 2.509466907206 -1218.09307409447 -2.752118395118 -1218.26664659062 -0.173572496144 -1218.08132807276 0.185318517861 -1218.37012283485 -0.288794762095 -1218.39939634002 -0.029273505169 -1218.40023790827 -0.000841568254 -1218.40036600818 -0.000128099902 -1218.40038345218 -0.000017444006 -1218.40045853378 -0.000075081600 -1218.40022841187 0.000230121917 -1218.40048846722 -0.000260055353 -1218.40050157406 -0.000013106844 -1218.40050179257 -0.000000218505 -1218.40050189105 -0.000000098482 -1218.40050191257 -0.000000021521 -1218.40050191324 -0.000000000671 -1218.40050191335 -0.000000000110 -1218.40050191347 -0.000000000115 -1218.40050191 21 1.214009801947e+03 -7.154906080509e+03 2.572974811224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.84628737e-03 -4.92885849e-01 -3.56970987e-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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 8 8 7 7 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 1 1 1 1 0.005656557 0.024568546 0.017168274 -0.001003146 0.008862372 -0.025267609 -0.024948639 -0.002670782 0.016969740 0.004757724 -0.027813467 0.061284891 -0.007827030 -0.016911186 -0.062436696 0.011052569 0.076905416 -0.033492331 0.006728269 -0.015871077 -0.024440711 0.020191927 0.011058503 0.070366129 0.001340777 -0.000780862 0.010675808 0.003513769 -0.000570652 -0.012229517 0.001577457 -0.002949553 -0.016764191 0.001544475 0.001604881 0.001979384 0.005648693 -0.000744042 -0.005827774 -0.002194500 -0.003519062 0.012123139 0.008344676 0.002629285 0.000806547 -0.015672584 -0.010654171 0.002836619 0.001087951 0.012510277 -0.001597582 0.001172686 0.033902278 -0.050241374 0.008175567 0.026686685 0.054547157 -0.001400318 -0.074137422 0.035407135 -0.011310318 -0.014775397 -0.010394051 0.000264184 -0.017515731 0.008282172 -0.019856987 -0.000575613 -0.047971524 -0.001392645 -0.010500094 0.003179339 -0.001379715 0.003168742 -0.014799538 -0.000709580 0.001878642 0.015909017 -0.001830793 -0.007596891 0.002180398 0.002861821 -0.003869024 -0.010668669 0.000384803 -0.001105905 -0.004770044 0.000345392 0.005224110 0.002607382 0.004088458 0.003204986 -0.001237151 -0.002398516 -0.003119691 0.005662514 -0.000856391 -0.007172094 -0.004052314 -0.001767217 0.002387189 0.002322357 0.005126185 0.002240090 -0.001766221 -0.001025184 -0.007738784 0.007486183 0.000999794 0.000703721 0.001381789 -0.003013520 -0.005422239 -0.007365350 0.004087065 0.004889422 -0.004352276 0.001878180 0.000056855 0.002378557 0.003704300 0.001834145 0.001672804 -0.001891424 0.005394178 0.004799256 -0.000920329 0.001149586 -0.002280888 -0.000518230 0.002689031 -0.001357659 -0.002616212 0.002464802 0.001286879 0.076905416 0.018353175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1218.43143307107 -1218.43145843329 -0.000025362220 -1218.43145833277 0.000000100514 -1218.43145858422 -0.000000251445 -1218.43145869637 -0.000000112155 -1218.43145870370 -0.000000007329 -1218.43145870442 -0.000000000724 -1218.43145870457 -0.000000000147 -1218.43145870463 -0.000000000058 -1218.43145870 9 1.212933418510e+03 -7.112843545366e+03 2.552322138189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.850805 -18.816271 -18.809363 -18.784776 -18.773932 -18.744987 -18.737890 -18.736522 -14.034865 -14.032277 -10.074797 -10.046062 -10.009446 -10.006500 -9.977848 -9.970061 -9.960621 -9.951447 -9.947707 -9.939415 -9.900487 -9.897290 -9.885115 -1.057792 -1.010700 -0.978006 -0.957069 -0.949677 -0.948092 -0.942361 -0.914952 -0.855732 -0.846721 -0.750764 -0.728087 -0.705518 -0.672067 -0.669854 -0.659250 -0.631525 -0.588961 -0.566643 -0.552043 -0.546970 -0.543148 -0.540830 -0.489104 -0.481481 -0.472486 -0.468496 -0.455211 -0.451631 -0.442763 -0.436895 -0.423601 -0.422689 -0.416663 -0.411432 -0.408232 -0.400462 -0.393307 -0.383086 -0.380435 -0.373104 -0.369832 -0.363487 -0.359241 -0.358468 -0.352897 -0.347080 -0.343582 -0.336590 -0.333115 -0.324282 -0.315766 -0.313931 -0.308456 -0.305583 -0.295835 -0.280427 -0.274283 -0.258353 -0.251169 -0.238732 -0.223995 -0.220768 -0.210795 -0.209877 -0.207236 -0.154603 -0.035981 -0.031083 -0.028605 -0.000437 0.004978 0.037436 0.059029 0.060106 0.072290 0.074845 0.089676 0.094794 0.104984 0.105969 0.109483 0.113780 0.115686 0.117986 0.124652 0.127370 0.131033 0.136413 0.139450 0.150377 0.155050 0.157784 0.162635 0.166036 0.168102 0.169756 0.171940 0.176408 0.178434 0.185924 0.193256 0.197857 0.205219 0.214753 0.219980 0.231532 0.240958 0.243369 0.248003 0.250029 0.252470 0.255242 0.269090 0.278663 0.279959 0.288991 0.300900 0.307000 0.309950 0.318237 0.321729 0.327395 0.335528 0.350610 0.359565 0.367506 0.373498 0.377576 0.382785 0.385040 0.398949 0.402362 0.403474 0.416743 0.421275 0.428759 0.435655 0.447229 0.460744 0.464623 0.476122 0.480585 0.491815 0.493825 0.499950 0.509000 0.514288 0.540797 0.557412 0.562666 0.570003 0.581491 0.602795 0.607903 0.615580 0.627654 0.636269 0.650122 0.659738 0.662560 0.677528 0.695170 0.724494 0.737276 0.743171 0.745803 0.754110 0.762599 0.766703 0.778578 0.790774 0.802158 0.816952 0.828283 0.834552 0.841277 0.849278 0.868876 0.871351 0.890639 0.895726 0.901769 0.911091 0.929090 0.932318 0.946213 0.967045 0.971663 0.993904 0.997617 1.009542 1.013790 1.026623 1.048715 1.051343 1.066739 1.077882 1.086168 1.099385 1.105057 1.112168 1.126379 1.134453 1.144288 1.152645 1.168868 1.174089 1.183144 1.206046 1.227098 1.232317 1.245462 1.280174 1.299474 1.332272 1.398206 1.480602 1.542728 1.544942 1.581469 1.602625 1.661804 1.677417 1.713766 1.738805 1.740421 1.808669 22.322170 22.399879 22.436656 22.468314 22.495898 22.545012 22.590181 22.619833 22.625280 22.636817 22.651742 22.654193 22.686929 31.490378 31.520524 41.410902 41.471547 41.487142 41.492477 41.511254 41.525780 41.561779 41.601670 29.116056 29.116695 29.116738 29.118194 29.118395 29.118338 29.117447 29.117548 22.044946 22.044950 15.956067 15.955776 15.958453 15.958336 15.959075 15.958052 15.956871 15.960244 15.956872 15.953680 15.954875 15.954745 15.956120 2.513104 2.658778 2.872387 2.348781 2.467039 2.466400 2.556312 2.512449 2.141199 2.176102 1.657856 1.665718 1.609942 1.477322 1.636386 1.614825 1.599147 1.687904 1.639508 1.573856 1.572169 1.712405 1.688718 1.358819 1.513769 1.444787 1.641909 1.906108 1.493449 1.869953 1.569987 1.579833 1.812184 1.412427 1.765147 1.366128 1.423431 1.353389 1.657207 1.978621 1.605903 1.342580 1.511955 1.639338 1.193925 1.654961 1.691245 1.822707 1.425771 1.581633 1.435090 1.914888 2.075487 1.631983 1.964283 1.945096 2.530122 2.048739 2.224203 2.332318 2.287463 2.096885 2.104880 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2.843465 2.862119 2.759647 2.946020 2.888160 2.832712 2.885462 2.702364 2.917684 2.936818 2.869486 2.974148 2.968722 2.894906 2.881687 2.840904 2.873397 2.761001 2.939241 2.851451 2.932450 2.771245 2.718530 2.707860 2.721024 2.659837 2.748678 2.837080 2.730500 2.737109 2.784233 2.740228 2.701483 2.717904 2.895857 2.813922 2.740371 2.630485 3.014001 2.780329 3.011375 3.297999 3.318145 3.556969 4.537804 3.933239 3.874381 5.044278 5.129734 4.949959 4.632886 5.028505 4.896276 5.228961 57.416973 57.407988 57.404240 57.412929 57.392774 57.414703 57.410076 57.386815 57.385887 57.402658 57.379598 57.381780 57.381519 80.075496 80.071874 105.854063 105.845799 105.847436 105.843478 105.848356 105.848893 105.844794 105.841658 1.212933418510D+03 PT13791.400S Thu Nov 2 08:24:29 2017 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 44 45 O O O O O O O O N N 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 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0.93330 0.89550 0.88676 0.24697 0.19128 0.16997 1.17460 0.81409 0.79769 0.23250 0.71975 0.84799 0.89408 0.15047 0.07189 0.02266 1.17461 0.81407 0.79994 0.22405 0.72944 0.85481 0.87385 0.13630 0.07879 0.02189 1.17469 0.81378 0.79707 0.39534 0.92869 0.81878 0.68916 0.04837 0.04382 0.13696 1.17418 0.81432 0.72464 0.72397 0.94713 0.92035 0.87590 0.24747 0.20812 0.15578 1.17417 0.81430 0.72471 0.72478 0.95095 0.90308 0.89043 0.24255 0.19566 0.16998 1.17467 0.81384 0.80918 0.27564 0.90672 0.78511 0.74007 0.11937 0.11472 0.15587 0.51467 0.19713 0.50593 0.23510 0.50511 0.23736 0.51134 0.24110 0.51695 0.26043 0.48614 0.18727 0.49717 0.21692 0.50059 0.22535 0.49751 0.22566 0.50966 0.28408 0.50726 0.24667 0.51074 0.25828 0.49112 0.18691 0.47085 0.14925 0.47900 0.16580 0.50974 0.27969 0.50520 0.24833 0.49816 0.20774 0.50939 0.28322 0.50519 0.24454 0.49838 0.21200 0.46826 0.13346 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 44 45 O O O O O O O O N N 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 H H H H -0.415197 -0.488378 -0.437913 -0.302187 -0.325556 -0.180890 -0.406658 -0.173562 -0.398792 -0.356796 -0.235675 -0.106731 -0.134807 -0.089034 -0.031678 -0.506255 -0.727497 0.274286 0.292251 0.153348 -0.791852 -0.790611 0.104830 0.288203 0.258975 0.257528 0.247565 0.222618 0.326590 0.285914 0.274063 0.276836 0.206264 0.246069 0.230976 0.321963 0.379899 0.355203 0.210568 0.246466 0.294100 0.207394 0.250265 0.289620 0.398278 0.00000 1.17041838e+00 -7.89938776e-01 7.78996511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9749 -2.0078 1.9800 4.0990 -163.8637 -146.1193 -124.2210 -15.1382 3.5772 -0.0201 -19.1290 -1.3847 20.5136 -15.1382 3.5772 -0.0201 76.9652 -53.3786 40.8050 13.2581 -147.3953 80.0548 1.9253 -22.0585 -4.2118 19.1536 -10004.8987 -2507.4481 -797.4509 -693.0375 415.2851 -174.9143 26.8415 42.5414 54.2686 -1826.5285 -1461.7700 -558.5404 -88.7458 32.3837 -46.1578 0 -1218.4314587 6.44E-9 2.735E-5 -14.221934,-1.0294607,15.2513947,-11.2548971,2.6595458,-0.0149557 C01 [X(C13H22N2O8)] 1.1704184 -0.7899388 0.7789965 @ 0.000002517 -0.000021487 -0.000020855 0.000071244 -0.000005738 -0.000035371 -0.000021735 0.000029238 -0.000048155 0.000001694 -0.000008885 0.000026612 -0.000012146 -0.000009161 -0.000025636 -0.000001884 0.000047956 -0.000007740 -0.000034195 0.000017898 -0.000006120 0.000051898 0.000001923 -0.000001708 0.000026337 0.000015276 -0.000006377 -0.000010652 -0.000064079 0.000049977 -0.000054757 0.000007755 -0.000001124 0.000006707 -0.000019058 0.000018603 0.000086989 0.000075989 -0.000000687 -0.000031804 0.000009729 0.000055345 0.000007829 -0.000026969 -0.000026948 0.000078323 0.000021103 0.000002718 0.000026493 -0.000006940 0.000063760 -0.000037733 -0.000005560 -0.000003063 -0.000058332 0.000013809 0.000052206 -0.000102021 -0.000087326 -0.000016252 0.000019204 0.000008667 0.000000857 0.000012208 0.000017316 -0.000004815 0.000013353 -0.000008343 0.000045700 0.000008113 0.000007394 -0.000023011 -0.000009126 0.000003161 -0.000003034 0.000002986 0.000021927 -0.000031300 0.000011844 -0.000001832 -0.000024772 -0.000003907 0.000018770 -0.000009648 -0.000005383 -0.000002008 0.000005840 -0.000004368 0.000000884 -0.000001423 -0.000008014 -0.000015230 0.000016071 0.000001523 0.000008500 -0.000007913 -0.000012102 -0.000011330 -0.000023688 -0.000002321 0.000003566 -0.000016748 0.000016406 -0.000001234 -0.000029952 -0.000009277 0.000013808 0.000012361 -0.000020607 -0.000000678 0.000001404 -0.000012989 -0.000023088 -0.000013548 0.000002542 -0.000009830 0.000004231 -0.000003527 -0.000008971 0.000007218 0.000008686 -0.000014315 0.000014027 -0.000022539 0.000013283 -0.000008615 0.000012216 0.000005698 0.000005910 0.000012368 -0.000006955 -0.000001711 -0.000002063 -0.000004632 0.000017375 312.1476999999998 AuxInfo=1/0/N:17,22,21,16,15,19,18,14,20,13,12,11,23,10,9,3,5,4,2,6,1,7,8/CRV:6.3,7.3,9.3,13.3,17.1,18.1,20.1,23.1/rA:45OOOO1O1O1OO1NNCCCCCCCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s9s11;s10s11;s2s12;s3s13;s14;s15;s4s9;s5s10;s6s16;s18;s19;s7s8s20;s11;s12;s13;s14;s15;s9;s16;s16;s10;s17;s17;s17;s1;s2;s3;s21;s21;s21;s22;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000194949 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C13H22N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.1476999999998 0 1 AuxInfo=1/0/N:17,22,21,16,15,19,18,14,20,13,12,11,23,10,9,3,5,4,2,6,1,7,8/CRV:6.3,7.3,9.3,13.3,17.1,18.1,20.1,23.1/rA:45OOOO1O1O1OO1NNCCCCCCCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s9s11;s10s11;s2s12;s3s13;s14;s15;s4s9;s5s10;s6s16;s18;s19;s7s8s20;s11;s12;s13;s14;s15;s9;s16;s16;s10;s17;s17;s17;s1;s2;s3;s21;s21;s21;s22;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4608.inp" -scrdir="/scratch/" chk=000194949-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 000194949 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 16 16 16 16 16 16 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 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 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 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| 0.000150 0.000049 0.035810 0.010234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.775790e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2129.1565360398 274 640 274 89 89 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 45 45 45 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 0 0 312.1476999999998 AuxInfo=1/0/N:17,22,21,16,15,19,18,14,20,13,12,11,23,10,9,3,5,4,2,6,1,7,8/CRV:6.3,7.3,9.3,13.3,17.1,18.1,20.1,23.1/rA:45OOOO1O1O1OO1NNCCCCCCCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s9s11;s10s11;s2s12;s3s13;s14;s15;s4s9;s5s10;s6s16;s18;s19;s7s8s20;s11;s12;s13;s14;s15;s9;s16;s16;s10;s17;s17;s17;s1;s2;s3;s21;s21;s21;s22;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.780941 0.000000 4.398186 6.444589 0.000000 4.753739 4.804475 5.898970 0.000000 5.144671 6.050259 3.177821 3.594033 0.000000 5.480537 2.803168 9.035077 6.338352 8.521457 0.000000 6.789517 5.074891 10.218627 5.497072 8.786561 3.573699 0.000000 7.697620 5.353689 11.361341 7.382713 10.317683 2.855816 2.333427 0.000000 3.786035 2.719813 5.219935 2.327183 3.714253 4.899526 5.419040 6.674784 0.000000 3.074045 5.156844 2.831984 3.313826 2.319913 7.386744 7.799622 9.276273 3.312010 0.000000 1.482156 2.967275 3.869198 3.932400 4.098739 5.251614 6.585864 7.549177 2.528808 2.499859 0.000000 2.475410 2.394663 5.083557 2.857009 4.317761 4.374703 5.164447 6.337670 1.465784 3.042127 1.562719 0.000000 2.518308 4.204860 2.472202 3.935241 2.815052 6.689126 7.756400 8.908517 2.944493 1.472044 1.544218 2.611669 0.000000 3.020451 1.475746 6.346051 3.996978 5.808640 2.853619 4.288771 5.030317 2.461559 4.533143 2.530329 1.545259 3.920260 0.000000 3.070250 5.205698 1.474939 5.457069 3.602868 7.715346 9.143956 10.129789 4.419958 2.505103 2.597682 4.005197 1.557604 5.101362 0.000000 4.302928 2.493363 7.632083 3.973041 6.599197 2.449506 2.766348 3.801059 3.052204 5.486773 3.907386 2.558089 5.161939 1.541276 6.483417 0.000000 3.675817 4.994363 2.481919 6.408574 4.622637 7.564139 9.536658 10.199342 4.872553 3.874066 3.104886 4.529228 2.579179 5.290586 1.540008 6.780659 0.000000 4.711642 4.032270 5.615454 1.272333 3.341494 5.888598 5.605805 7.212466 1.389834 3.423786 3.576191 2.505977 3.594940 3.592002 5.115813 3.754931 5.816978 0.000000 4.433782 5.981052 3.174092 3.174790 1.276282 8.260960 8.341634 9.976236 3.680112 1.385766 3.671821 3.904856 2.490383 5.449767 3.398820 6.213786 4.701934 3.318203 0.000000 5.337478 2.985290 8.886426 5.442087 8.024814 1.257722 2.427208 2.486862 4.381250 6.914016 5.076423 3.914925 6.445348 2.549515 7.648104 1.514004 7.735114 5.150453 7.691373 0.000000 6.041936 4.875704 6.158262 2.453612 3.490810 6.790261 6.495529 8.005466 2.461590 4.430016 4.756341 3.849034 4.521218 4.795297 5.898990 4.885790 6.451219 1.520527 3.944749 6.116309 0.000000 5.333178 7.105578 4.359223 3.391232 2.454602 9.113463 8.647525 10.513894 4.686708 2.463001 4.833904 4.845976 3.845847 6.354626 4.696401 6.875145 6.106139 3.997580 1.517437 8.387421 4.614369 0.000000 6.666935 4.494855 10.255255 6.157002 9.133106 2.408718 1.397785 1.242757 5.537517 8.083939 6.474146 5.191336 7.788599 3.982962 9.065166 2.634546 9.242241 6.033714 8.760565 1.552359 6.908890 9.273438 0.000000 2.037458 2.514072 4.155222 4.774196 4.723737 4.973940 6.886045 7.528337 2.938881 3.434252 1.102304 2.181259 2.165814 2.609425 2.785639 4.127018 2.694543 4.191596 4.521971 5.056363 5.188984 5.802960 6.556899 0.000000 2.640361 3.368626 5.366240 2.337957 4.374838 4.867425 4.956743 6.448869 2.064182 2.879636 2.190291 1.108527 2.986603 2.190819 4.413269 2.720465 5.221249 2.522140 3.697709 4.183840 4.028584 4.318877 5.242740 3.074876 0.000000 3.444270 4.112419 2.713866 3.800090 2.310455 6.768759 7.835968 8.968536 2.576379 2.054702 2.153485 2.810494 1.108114 4.103370 2.158047 5.259146 2.781688 3.165534 2.499388 6.528703 3.775395 3.988249 7.860828 2.490586 3.357678 0.000000 2.558769 2.128436 6.477050 4.754335 6.396583 2.942868 4.660595 5.205637 3.405304 4.791126 2.632057 2.170973 4.159331 1.109620 5.124044 2.183456 5.292319 4.516851 5.895686 2.847763 5.805889 6.761157 4.252276 2.664667 2.603418 4.585715 0.000000 2.779693 5.652719 2.052165 5.896840 4.364917 7.930799 9.327429 10.311192 5.049663 2.797877 2.879177 4.349946 2.193909 5.354899 1.105196 6.731729 2.175158 5.744372 3.879329 7.865439 6.697981 4.948962 9.256735 3.168865 4.594239 3.080467 5.162615 0.000000 4.274158 2.365508 5.443339 3.241321 4.113165 4.768056 5.753367 6.716770 1.022895 4.003751 2.907918 2.127746 3.328042 2.691941 4.627673 3.361680 4.767071 2.105848 4.334647 4.451301 2.620679 5.480982 5.677530 2.942156 2.973255 2.739415 3.680315 5.377001 0.000000 4.937736 2.788802 7.720429 3.483802 6.267936 3.097157 2.815476 4.089309 2.685441 5.532506 4.257995 2.759449 5.284356 2.188493 6.710094 1.110788 7.035105 3.133320 6.027461 2.136722 4.054586 6.664049 2.931386 4.511455 2.933985 5.174227 3.103997 7.103652 2.938387 0.000000 4.327777 3.457437 7.830915 3.805914 6.737433 3.218970 2.500879 4.011291 3.516549 5.440943 4.188259 2.847646 5.381307 2.201178 6.728727 1.107067 7.233454 3.951466 6.169394 2.148425 5.224768 6.608995 2.797644 4.635116 2.561457 5.624782 2.532262 6.849533 4.073717 1.755638 0.000000 2.878763 5.584135 3.321484 3.676877 3.216401 7.563318 7.829220 9.354852 3.951709 1.021093 2.817178 3.368298 2.163864 4.749304 2.927771 5.644221 4.369758 4.053957 2.077643 7.053387 5.211959 2.596433 8.163144 3.833047 2.953866 2.985095 4.816760 2.823722 4.736783 5.830576 5.424694 0.000000 4.255829 4.729248 2.868845 6.249841 4.381650 7.438042 9.430548 10.059670 4.538794 4.125437 3.329222 4.510406 2.773212 5.255777 2.200623 6.684394 1.106931 5.474658 4.733691 7.617695 5.886487 6.224773 9.118107 2.806296 5.325734 2.523386 5.462020 3.102848 4.243020 6.791229 7.257825 4.818812 0.000000 4.548942 6.046948 2.613699 7.394727 5.263704 8.574535 10.623607 11.249048 5.947248 4.647004 4.154387 5.612783 3.510808 6.367228 2.162590 7.868283 1.102913 6.833043 5.383280 8.795893 7.397544 6.729519 10.311412 3.760774 6.257096 3.715779 6.304855 2.551594 5.829143 8.137760 8.303518 5.075056 1.789314 0.000000 3.237462 4.490557 3.434662 6.621467 5.393853 6.867377 9.101788 9.578432 4.925391 4.311542 2.906296 4.345363 2.952101 4.816012 2.201301 6.351914 1.104680 6.040167 5.336620 7.157682 6.817808 6.700763 8.688522 2.251127 5.096152 3.311711 4.652234 2.478172 4.797476 6.749631 6.833825 4.672435 1.797495 1.787231 0.000000 0.992743 4.363868 4.640116 4.382376 5.075785 5.845378 6.624001 7.776666 3.929740 2.842855 2.034881 2.619661 2.795750 3.335059 3.505357 4.359318 4.405039 4.605044 4.167537 5.506811 6.023948 4.813011 6.691081 2.872410 2.351412 3.767881 2.924912 3.122232 4.612287 4.966903 4.141352 2.377299 4.987751 5.241167 4.113264 0.000000 4.385645 0.994528 7.316647 5.649209 7.044427 2.073609 4.957203 4.807692 3.662247 6.088051 3.800695 3.263813 5.120342 2.009231 6.022195 2.685622 5.685324 4.921425 6.957125 2.633011 5.728523 8.054191 4.127512 3.256898 4.140724 5.075303 2.359485 6.395868 3.282872 3.124349 3.690596 6.449624 5.449302 6.689896 5.048487 4.991606 0.000000 4.803504 6.347189 0.994999 5.486436 2.411542 9.017226 10.063849 11.267931 4.848673 2.785469 3.996780 4.992079 2.495397 6.323540 2.030140 7.522752 2.877092 5.106931 2.754200 8.813349 5.448474 4.035324 10.147539 4.295954 5.306309 2.339791 6.622352 2.859336 5.020148 7.468530 7.770084 3.508766 2.889197 3.150336 3.886169 5.023347 7.267570 0.000000 6.310084 4.517694 6.475440 3.349124 4.115797 6.467893 6.563036 7.795085 2.597566 5.051571 4.932798 4.061423 4.830762 4.760208 6.123717 4.891034 6.414004 2.203281 4.711642 5.941433 1.104175 5.571130 6.787442 5.134835 4.493817 3.969676 5.822812 6.998633 2.316197 4.023986 5.443117 5.891254 5.712349 7.362529 6.723401 6.450717 5.300810 5.757006 0.000000 6.863429 5.647296 7.114435 2.669503 4.258442 7.233175 6.410193 8.068296 3.308037 5.212900 5.669822 4.607016 5.487195 5.452129 6.901188 5.254036 7.525870 2.156424 4.620177 6.430462 1.101465 4.986076 6.994345 6.166381 4.606620 4.814481 6.474735 7.649047 3.546635 4.313084 5.475646 5.898457 6.984202 8.472638 7.878688 6.740246 6.430741 6.396742 1.801725 0.000000 6.224371 5.526548 5.565203 2.881906 2.687848 7.678650 7.518411 9.046604 3.018297 4.144546 4.920321 4.320265 4.330609 5.471886 5.558216 5.768357 6.183294 2.135946 3.390669 7.059288 1.106033 4.092494 7.930915 5.382418 4.484996 3.502798 6.407805 6.411925 3.180068 5.032409 6.067684 5.006349 5.606662 7.031747 6.717571 6.201880 6.440774 4.760270 1.792715 1.787432 0.000000 5.156620 7.455893 4.505877 3.972793 3.335560 9.329800 8.851730 10.720217 5.254481 2.623647 4.969783 5.114233 4.086593 6.567204 4.776152 7.117164 6.279195 4.715787 2.197659 8.609441 5.540153 1.104566 9.484188 5.994313 4.464665 4.499005 6.804308 4.776743 6.110881 7.059626 6.731174 2.321200 6.582346 6.846524 6.795770 4.509027 8.364168 4.419929 6.482833 5.914448 5.112873 0.000000 6.319521 7.998089 4.647986 4.219093 2.644478 10.099399 9.604023 11.493034 5.505023 3.330352 5.752923 5.820271 4.606271 7.345475 5.276929 7.867217 6.648794 4.726668 2.152588 9.379174 5.050352 1.100663 10.254206 6.657034 5.365160 4.606444 7.794942 5.593467 6.210246 7.578858 7.638938 3.549661 6.704605 7.162386 7.365323 5.847904 8.966853 4.218362 6.001439 5.353995 4.342538 1.799274 0.000000 5.561477 6.931278 5.241341 2.650700 2.924454 8.728559 7.898863 9.877733 4.401074 2.964903 5.011764 4.670065 4.283435 6.100901 5.387105 6.382707 6.725026 3.476672 2.132847 7.890686 4.103876 1.105798 8.637206 6.007423 4.025522 4.341138 6.600186 5.674650 5.260824 6.073708 6.051255 3.097182 6.761528 7.460312 7.225901 4.985541 7.852680 4.858386 5.148133 4.281194 3.758371 1.792561 1.793110 0.000000 7.739643 6.041280 11.170591 6.250682 9.640180 4.356431 0.996232 2.442627 6.342982 8.697724 7.567820 6.136754 8.716100 5.284312 10.117125 3.762201 10.530614 6.424546 9.188014 3.308437 7.232110 9.401533 1.978724 7.881923 5.875426 8.787646 5.626445 10.288527 6.675435 3.743826 3.442683 8.701069 10.418979 11.617809 10.096428 7.531505 5.877840 11.002210 7.311109 7.030889 8.270488 9.596770 10.335742 8.594889 0.000000 C13H22N2O8 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 0 0 312.1476999999998 AuxInfo=1/0/N:17,22,21,16,15,19,18,14,20,13,12,11,23,10,9,3,5,4,2,6,1,7,8/CRV:6.3,7.3,9.3,13.3,17.1,18.1,20.1,23.1/rA:45OOOO1O1O1OO1NNCCCCCCCC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s9s11;s10s11;s2s12;s3s13;s14;s15;s4s9;s5s10;s6s16;s18;s19;s7s8s20;s11;s12;s13;s14;s15;s9;s16;s16;s10;s17;s17;s17;s1;s2;s3;s21;s21;s21;s22;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4205735 0.1311782 0.1125760 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= 16653 NPrTT= 84804 LenC2= 14186 LenP2D= 44025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.16D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 261 261 261 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1217.80540493367 -1217.87868313863 -0.073278204957 -1215.35928198236 2.519401156275 -1218.08780424214 -2.728522259782 -1218.21184274623 -0.124038504087 -1218.23094043588 -0.019097689657 -1218.39573446470 -0.164794028822 -1218.42968403767 -0.033949572961 -1218.43074753226 -0.001063494591 -1218.43112012867 -0.000372596416 -1218.43114954769 -0.000029419014 -1218.43116233531 -0.000012787623 -1218.43119864779 -0.000036312477 -1218.43121787604 -0.000019228253 -1218.43122122517 -0.000003349127 -1218.43145507054 -0.000233845374 -1218.43145582950 -0.000000758956 -1218.43145561400 0.000000215501 -1218.43145596279 -0.000000348794 -1218.43145601114 -0.000000048351 -1218.43145601168 -0.000000000537 -1218.43145601234 -0.000000000659 -1218.43145601235 -0.000000000015 -1218.43145601 23 1.212933459486e+03 -7.112843675990e+03 2.552322224452e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133217. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 2.43D+02 5.78D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.14D+02 2.90D+00. 135 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 4.13D-01 7.85D-02. 135 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 4.68D-04 1.99D-03. 89 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 5.67D-08 1.91D-05. 7 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 4.62D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.41D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 638 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.815 -11.974 191.960 -2.267 -7.844 149.257 285.474 -45.114 343.585 -6.721 -27.234 294.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5199.700S Thu Nov 2 08:46:24 2017 -18.85081 -18.81627 -18.80936 -18.78476 -18.77394 -18.74498 -18.73789 -18.73652 -14.03488 -14.03228 -10.07480 -10.04606 -10.00946 -10.00650 -9.97785 -9.97005 -9.96062 -9.95145 -9.94770 -9.93942 -9.90049 -9.89729 -9.88512 -1.05779 -1.01070 -0.97801 -0.95707 -0.94968 -0.94809 -0.94236 -0.91495 -0.85573 -0.84672 -0.75077 -0.72809 -0.70552 -0.67207 -0.66985 -0.65925 -0.63152 -0.58896 -0.56664 -0.55204 -0.54697 -0.54315 -0.54083 -0.48910 -0.48148 -0.47248 -0.46849 -0.45521 -0.45163 -0.44276 -0.43689 -0.42360 -0.42269 -0.41666 -0.41143 -0.40823 -0.40046 -0.39330 -0.38309 -0.38044 -0.37310 -0.36983 -0.36349 -0.35924 -0.35847 -0.35290 -0.34708 -0.34358 -0.33659 -0.33312 -0.32428 -0.31577 -0.31393 -0.30846 -0.30559 -0.29583 -0.28043 -0.27428 -0.25835 -0.25117 -0.23873 -0.22400 -0.22077 -0.21079 -0.20988 -0.20723 -0.15460 -0.03598 -0.03109 -0.02860 -0.00043 0.00498 0.03743 0.05903 0.06011 0.07229 0.07484 0.08969 0.09479 0.10498 0.10597 0.10948 0.11378 0.11568 0.11798 0.12465 0.12737 0.13103 0.13641 0.13945 0.15038 0.15505 0.15778 0.16263 0.16603 0.16810 0.16976 0.17193 0.17642 0.17844 0.18593 0.19326 0.19786 0.20522 0.21476 0.21998 0.23152 0.24096 0.24337 0.24800 0.25003 0.25246 0.25525 0.26909 0.27866 0.27996 0.28899 0.30090 0.30699 0.30995 0.31824 0.32171 0.32739 0.33553 0.35059 0.35957 0.36752 0.37350 0.37757 0.38278 0.38504 0.39896 0.40236 0.40347 0.41674 0.42128 0.42877 0.43566 0.44724 0.46075 0.46461 0.47613 0.48056 0.49183 0.49383 0.49994 0.50900 0.51429 0.54078 0.55742 0.56267 0.57001 0.58149 0.60280 0.60790 0.61558 0.62766 0.63627 0.65012 0.65974 0.66256 0.67753 0.69516 0.72449 0.73728 0.74317 0.74581 0.75411 0.76259 0.76670 0.77858 0.79077 0.80216 0.81695 0.82829 0.83456 0.84128 0.84929 0.86888 0.87136 0.89064 0.89573 0.90177 0.91109 0.92910 0.93232 0.94621 0.96705 0.97165 0.99392 0.99763 1.00955 1.01379 1.02662 1.04871 1.05134 1.06674 1.07789 1.08617 1.09938 1.10506 1.11218 1.12637 1.13445 1.14429 1.15265 1.16887 1.17409 1.18316 1.20604 1.22711 1.23232 1.24547 1.28018 1.29948 1.33227 1.39820 1.48060 1.54273 1.54495 1.58147 1.60262 1.66181 1.67741 1.71377 1.73879 1.74041 1.80866 22.32217 22.39987 22.43665 22.46832 22.49590 22.54501 22.59018 22.61983 22.62529 22.63682 22.65174 22.65419 22.68694 31.49037 31.52052 41.41090 41.47155 41.48715 41.49248 41.51126 41.52579 41.56178 41.60167 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 44 45 O O O O O O O O N N 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 H H H H -0.415211 -0.488355 -0.437932 -0.302141 -0.325538 -0.180885 -0.406657 -0.173560 -0.398804 -0.356713 -0.235721 -0.106512 -0.134714 -0.089280 -0.031689 -0.506201 -0.727481 0.274212 0.292198 0.153327 -0.791891 -0.790585 0.104830 0.288168 0.258931 0.257558 0.247585 0.222603 0.326615 0.285920 0.274074 0.276836 0.206259 0.246056 0.230981 0.321950 0.379900 0.355188 0.210580 0.246477 0.294116 0.207376 0.250250 0.289608 0.398276 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 O O O O O O O O N N C C C C C C C C C C C C C -0.093262 -0.108456 -0.082744 -0.302141 -0.325538 -0.180885 -0.008381 -0.173560 -0.072189 -0.079877 0.052447 0.152419 0.122844 0.158304 0.190914 0.053793 -0.044185 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80.1396 83.8636 88.9306 93.3721 100.7538 118.0021 123.3949 132.4276 142.9511 165.3145 179.3305 183.8923 226.0163 252.3119 254.8491 262.3689 285.0842 310.0749 325.3707 331.0546 350.5816 353.3430 373.0723 386.0213 413.9757 433.1827 445.0324 464.7217 477.4025 499.7601 527.8781 541.6912 565.5364 574.8613 593.9025 598.9858 608.6767 621.1235 635.3117 640.0806 667.3919 688.9823 717.6895 800.7992 833.9745 842.9826 865.2139 914.6344 922.3781 941.4010 947.6027 983.2087 994.5485 1007.1951 1028.8251 1031.3412 1039.0385 1043.6893 1046.7984 1050.2691 1071.7611 1076.9076 1089.1684 1112.4701 1134.4597 1153.8561 1173.6077 1190.1593 1207.9965 1222.6367 1245.1951 1255.0001 1270.0872 1286.3568 1310.6697 1317.4291 1319.3103 1327.7442 1341.2165 1353.2190 1360.2752 1373.4041 1376.7021 1380.1263 1381.8490 1385.7563 1388.0366 1396.0469 1447.1696 1453.2483 1465.6383 1466.0248 1467.5493 1474.3842 1478.8580 1482.0644 1594.2214 1604.9653 1618.0320 1660.1911 2974.1098 2979.5050 2989.8510 2991.1714 2993.7507 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