Gaussian 09 GINC-KIMIK2073 CBGUSER 000270472 EM64L-G09RevD.01 16-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 290.1635999999998 0 1 AuxInfo=1/0/N:13,14,10,11,21,19,20,9,12,8,17,18,16,22,15,7,3,4,2,5,6,1/E:(1,2)(3,4)(20,21)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:41OO1OO1O1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s8;s1s9;s10;s11;s1s2;s15;s16;s7s16;s17;s18;s19s20;s3s4s17;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11116.inp" -scrdir="/scratch/" chk=000270472.chk nprocshared=4 mem=3GB #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 000270472 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 16 16 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 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 (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 1 1 2 3 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 20 20 21 12 15 15 22 41 22 7 7 18 9 10 11 23 12 24 25 13 26 27 14 28 29 30 31 32 33 34 35 36 37 16 17 18 19 22 20 21 38 21 39 40 1.4753 1.3607 1.2044 1.3781 0.9988 1.2068 1.2192 1.2151 1.4898 1.54 1.5446 1.5448 1.1202 1.5208 1.1151 1.1079 1.5255 1.1082 1.1076 1.5265 1.1086 1.1061 1.1036 1.1049 1.0953 1.0946 1.1023 1.0958 1.096 1.0964 1.5138 1.4056 1.4031 1.4059 1.4875 1.4065 1.3967 1.0976 1.3939 1.0989 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 22 5 5 6 9 9 9 10 10 11 8 8 8 12 12 24 8 8 8 13 13 26 8 8 8 14 14 28 1 1 1 9 9 30 10 10 10 32 32 33 11 11 11 35 35 36 1 1 2 15 15 17 16 16 19 7 7 16 17 17 21 18 18 21 19 19 20 3 3 4 1 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 41 6 18 18 10 11 23 11 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 9 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 16 16 17 18 18 19 22 22 16 20 20 21 38 38 21 39 39 20 40 40 4 17 17 117.3246 112.0961 125.4252 116.4507 118.1199 112.7662 111.9622 106.6621 109.4676 107.6872 108.063 113.5486 109.2947 109.7414 109.2462 110.0565 104.5631 113.1279 108.9025 110.1723 109.338 109.4001 105.622 112.7532 109.2449 110.1572 109.0931 109.8455 105.4816 108.2592 100.5397 108.5696 114.0067 113.4762 111.032 111.1751 112.0246 111.4944 107.6665 106.8317 107.3925 111.1201 111.6197 111.6927 107.4258 107.4007 107.3508 125.7727 108.0034 126.2072 119.6744 121.54 118.7736 120.2171 121.1097 118.6705 121.9118 117.1271 120.9611 120.3647 119.297 120.3381 119.7262 119.4458 120.8279 119.9503 120.0542 119.9954 119.6729 110.005 130.3105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 41 41 5 5 6 6 10 10 10 11 11 11 23 23 23 9 9 9 11 11 11 23 23 23 9 9 9 10 10 10 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 1 1 2 2 15 15 18 18 15 15 17 17 16 16 22 22 16 16 19 19 7 7 16 16 17 17 38 38 18 18 39 39 1 1 1 1 1 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 12 12 12 15 15 22 22 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 21 9 30 31 2 16 4 17 16 20 16 20 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 17 18 17 18 19 22 19 22 7 20 7 20 21 38 21 38 3 4 3 4 21 39 21 39 20 40 20 40 19 40 19 40 83.1534 -157.0349 -40.4449 3.0287 -175.5568 1.6223 -179.4954 165.9332 -14.0893 -14.7691 165.2084 58.0525 -64.193 -178.315 -65.9306 171.8239 57.7019 176.0566 53.811 -60.311 55.7263 177.5197 -67.0736 -178.9263 -57.1329 58.2738 -61.6744 60.1191 175.5257 -66.3299 172.1954 56.7704 167.8603 46.3856 -69.0394 50.8449 -70.6298 173.9452 -165.9386 83.0966 -45.3482 -43.6663 -154.6311 76.9241 70.6009 -40.3639 -168.8087 172.1665 51.6509 -68.7368 50.6178 -69.8978 169.7145 -64.606 174.8784 54.4907 -178.4335 -58.5381 61.6538 -56.8727 63.0227 -176.7855 58.2927 178.1881 -61.62 101.3818 -79.8899 -77.1959 101.5324 178.0435 -2.5621 -0.72 178.6744 1.2332 -178.7434 179.9726 -0.004 0.8741 -178.967 -178.535 1.6239 157.1617 -24.1118 -23.4347 155.2917 -179.3937 0.7355 0.584 -179.2868 -0.2873 179.7127 179.5521 -0.4479 -0.4352 179.5648 179.4338 -0.5662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 246 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12513 LenP2D= 39291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.86D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00206 0.00305 0.00357 0.00406 0.00459 0.00487 0.00737 0.00832 0.01348 0.01582 0.01672 0.01879 0.01981 0.02049 0.02077 0.02105 0.02118 0.02152 0.02755 0.03131 0.03343 0.03390 0.03816 0.04029 0.04734 0.04747 0.04787 0.04894 0.05020 0.05124 0.05464 0.05497 0.05550 0.05573 0.05607 0.05974 0.06220 0.08510 0.08724 0.08742 0.10508 0.11753 0.12134 0.12462 0.12514 0.13594 0.15618 0.15823 0.15969 0.15999 0.16000 0.16001 0.16012 0.16018 0.16061 0.16148 0.17805 0.19057 0.21064 0.22022 0.22239 0.22799 0.23363 0.23671 0.24043 0.24550 0.24909 0.25013 0.25064 0.25098 0.25417 0.25444 0.27297 0.28318 0.28903 0.29368 0.29938 0.30047 0.30478 0.30792 0.31587 0.31816 0.32572 0.32788 0.32846 0.32892 0.32910 0.33004 0.33153 0.33308 0.33348 0.33664 0.33875 0.34043 0.34117 0.34141 0.34171 0.34223 0.34396 0.34528 0.35145 0.37221 0.41794 0.42790 0.44491 0.45405 0.45910 0.47163 0.47964 0.49718 0.49902 0.58112 0.71411 0.96688 1.00889 1.02809 RFO step: Lambda=-2.54774024D-08. 1 2 0.00116770 0.00000043 0.00000024 0.00000002 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 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 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 2.84036 2.59920 2.36150 2.65051 1.87945 2.36316 2.43868 2.43334 2.81971 2.94080 2.94370 2.93908 2.10264 2.89979 2.08433 2.08945 2.92006 2.09640 2.09740 2.91851 2.09582 2.09709 2.08084 2.08547 2.08971 2.09218 2.08794 2.08932 2.09134 2.08892 2.87611 2.69635 2.67846 2.68038 2.82516 2.66868 2.66251 2.06452 2.65759 2.06529 2.06688 2.02552 1.90044 2.16381 2.05281 2.06653 1.97334 1.98066 1.84522 1.91903 1.86697 1.87057 1.97979 1.90838 1.91847 1.89613 1.90124 1.85560 2.00466 1.87960 1.91452 1.90669 1.90695 1.84451 2.00505 1.88249 1.91380 1.90001 1.91135 1.84403 1.92564 1.79907 1.87928 1.97086 1.95676 1.92386 1.93206 1.93717 1.95283 1.87887 1.87566 1.88433 1.93630 1.93697 1.95393 1.88028 1.87513 1.87804 2.20751 1.92803 2.14758 2.10853 2.13115 2.04141 2.10568 2.09413 2.08300 2.10762 2.03309 2.14247 2.10750 2.06602 2.10965 2.08106 2.07106 2.13106 2.08812 2.09962 2.09545 2.12481 1.95253 2.20579 1.49220 -2.68210 -0.64835 -0.03425 3.11916 0.00718 3.13797 2.98413 -0.15996 -0.16621 2.97289 1.11756 -1.00165 -3.03244 -1.08351 3.08046 1.04968 -3.12871 1.03526 -0.99553 0.92222 3.05056 -1.23329 -3.12736 -0.99902 1.00032 -1.10181 1.02653 3.02587 -1.00544 -3.12760 1.15563 3.04820 0.92603 -1.07392 1.02492 -1.09724 -3.09720 -3.08801 1.19236 -0.99355 -0.96195 -2.96476 1.13251 1.05245 -0.95037 -3.13628 3.01658 0.93121 -1.17496 0.90300 -1.18237 2.99464 -1.10706 3.09075 0.98458 -3.05052 -0.96072 1.13805 -0.93792 1.15188 -3.03253 1.07030 -3.12308 -1.02431 1.73385 -1.47937 -1.39640 1.67355 3.06197 -0.10909 -0.01155 3.10058 0.06589 -3.07305 3.13846 -0.00048 0.01158 -3.13620 -3.10073 0.03468 3.01632 -0.13668 -0.15436 2.97583 -3.12640 0.01262 0.01264 -3.13152 0.00087 3.13908 -3.13439 0.00383 -0.01265 3.13231 3.13160 -0.00662 -0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 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 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 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0.00001 0.00002 0.00000 0.00002 0.00006 -0.00008 -0.00002 -0.00005 0.00006 -0.00001 -0.00005 0.00006 0.00003 0.00005 -0.00008 -0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00010 -0.00010 -0.00013 0.00007 -0.00012 -0.00007 0.00003 0.00041 0.00041 0.00039 0.00038 -0.00012 -0.00015 -0.00011 -0.00008 -0.00011 -0.00006 -0.00006 -0.00009 -0.00004 -0.00006 -0.00008 -0.00007 -0.00011 -0.00014 -0.00013 -0.00005 -0.00007 -0.00006 0.00009 0.00005 0.00004 0.00012 0.00008 0.00008 0.00002 -0.00001 -0.00002 -0.00023 -0.00020 -0.00024 -0.00022 -0.00019 -0.00022 -0.00025 -0.00022 -0.00026 0.00046 0.00045 0.00049 0.00046 0.00045 0.00050 0.00047 0.00045 0.00050 -0.00043 -0.00042 -0.00045 -0.00043 -0.00042 -0.00045 -0.00036 -0.00035 -0.00037 -0.00047 -0.00051 -0.00065 -0.00069 0.00004 0.00017 0.00008 0.00021 0.00011 0.00011 0.00006 0.00007 -0.00016 -0.00011 -0.00029 -0.00024 0.00034 0.00046 0.00047 0.00059 -0.00014 -0.00011 -0.00014 -0.00012 0.00008 0.00013 0.00003 0.00008 0.00006 0.00002 0.00004 -0.00001 0.00002 -0.00007 0.00004 -0.00004 -0.00002 0.00001 0.00003 0.00006 -0.00012 -0.00007 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00006 0.00002 0.00005 0.00004 0.00002 -0.00001 -0.00004 0.00001 0.00000 -0.00005 0.00007 -0.00009 0.00005 0.00003 0.00003 -0.00007 -0.00003 -0.00004 0.00011 0.00002 0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00002 0.00000 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00004 0.00002 0.00003 0.00001 -0.00006 -0.00005 0.00006 0.00000 0.00002 0.00000 -0.00001 0.00006 0.00002 -0.00001 -0.00007 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00009 -0.00009 -0.00006 -0.00003 0.00008 -0.00001 -0.00003 0.00005 0.00008 0.00004 -0.00012 -0.00001 0.00002 -0.00001 0.00007 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00005 -0.00021 -0.00017 -0.00019 -0.00006 -0.00016 -0.00003 0.00005 0.00050 0.00053 0.00038 0.00041 -0.00043 -0.00045 -0.00039 -0.00034 -0.00036 -0.00030 -0.00031 -0.00032 -0.00027 0.00011 0.00008 0.00008 0.00001 -0.00002 -0.00002 0.00006 0.00004 0.00004 0.00001 -0.00003 -0.00003 0.00006 0.00002 0.00002 -0.00005 -0.00009 -0.00009 -0.00020 -0.00017 -0.00025 -0.00019 -0.00016 -0.00024 -0.00025 -0.00022 -0.00030 0.00050 0.00048 0.00053 0.00049 0.00047 0.00052 0.00052 0.00050 0.00055 -0.00059 -0.00058 -0.00060 -0.00057 -0.00057 -0.00059 -0.00050 -0.00049 -0.00051 -0.00053 -0.00067 -0.00062 -0.00077 0.00001 0.00023 0.00015 0.00037 0.00018 0.00015 0.00004 0.00000 -0.00020 -0.00009 -0.00041 -0.00031 0.00054 0.00063 0.00076 0.00085 -0.00015 -0.00012 -0.00012 -0.00008 0.00008 0.00016 -0.00003 0.00005 0.00008 0.00000 0.00004 -0.00004 2.84038 2.59912 2.36154 2.65047 1.87943 2.36317 2.43871 2.43339 2.81959 2.94073 2.94367 2.93911 2.10263 2.89980 2.08434 2.08946 2.92008 2.09639 2.09741 2.91849 2.09583 2.09709 2.08083 2.08549 2.08972 2.09219 2.08796 2.08933 2.09134 2.08893 2.87615 2.69632 2.67852 2.68040 2.82521 2.66872 2.66252 2.06451 2.65755 2.06529 2.06688 2.02548 1.90051 2.16372 2.05286 2.06656 1.97337 1.98059 1.84519 1.91898 1.86707 1.87059 1.97983 1.90837 1.91848 1.89612 1.90125 1.85556 2.00468 1.87962 1.91452 1.90665 1.90696 1.84450 2.00504 1.88248 1.91373 1.90006 1.91137 1.84407 1.92565 1.79901 1.87923 1.97092 1.95677 1.92388 1.93206 1.93716 1.95289 1.87889 1.87566 1.88426 1.93631 1.93695 1.95392 1.88029 1.87514 1.87805 2.20751 1.92813 2.14749 2.10847 2.13112 2.04149 2.10567 2.09410 2.08305 2.10770 2.03313 2.14235 2.10748 2.06604 2.10964 2.08114 2.07100 2.13105 2.08812 2.09962 2.09545 2.12484 1.95255 2.20574 1.49199 -2.68227 -0.64854 -0.03431 3.11901 0.00715 3.13802 2.98463 -0.15942 -0.16583 2.97330 1.11713 -1.00210 -3.03283 -1.08385 3.08010 1.04938 -3.12902 1.03494 -0.99579 0.92233 3.05065 -1.23320 -3.12735 -0.99904 1.00030 -1.10174 1.02657 3.02591 -1.00542 -3.12763 1.15560 3.04826 0.92605 -1.07390 1.02487 -1.09734 -3.09730 -3.08822 1.19219 -0.99381 -0.96214 -2.96492 1.13227 1.05220 -0.95059 -3.13658 3.01708 0.93169 -1.17443 0.90348 -1.18190 2.99516 -1.10655 3.09125 0.98513 -3.05111 -0.96130 1.13745 -0.93849 1.15132 -3.03311 1.06980 -3.12358 -1.02482 1.73333 -1.48005 -1.39703 1.67279 3.06198 -0.10886 -0.01139 3.10095 0.06608 -3.07290 3.13850 -0.00047 0.01138 -3.13629 -3.10115 0.03437 3.01686 -0.13605 -0.15360 2.97667 -3.12655 0.01251 0.01252 -3.13160 0.00095 3.13924 -3.13442 0.00387 -0.01258 3.13231 3.13164 -0.00666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.004326 0.001168 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.260712e-08 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 1 1 2 3 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 19 20 20 21 12 15 15 22 41 22 7 7 18 9 10 11 23 12 24 25 13 26 27 14 28 29 30 31 32 33 34 35 36 37 16 17 18 19 22 20 21 38 21 39 40 1.5031 1.3754 1.2497 1.4026 0.9946 1.2505 1.2905 1.2877 1.4921 1.5562 1.5577 1.5553 1.1127 1.5345 1.103 1.1057 1.5452 1.1094 1.1099 1.5444 1.1091 1.1097 1.1011 1.1036 1.1058 1.1071 1.1049 1.1056 1.1067 1.1054 1.522 1.4268 1.4174 1.4184 1.495 1.4122 1.4089 1.0925 1.4063 1.0929 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 22 5 5 6 9 9 9 10 10 11 8 8 8 12 12 24 8 8 8 13 13 26 8 8 8 14 14 28 1 1 1 9 9 30 10 10 10 32 32 33 11 11 11 35 35 36 1 1 2 15 15 17 16 16 19 7 7 16 17 17 21 18 18 21 19 19 20 3 3 4 1 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 41 6 18 18 10 11 23 11 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 9 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 16 16 17 18 18 19 22 22 16 20 20 21 38 38 21 39 39 20 40 40 4 17 17 116.054 108.8873 123.9772 117.6175 118.4032 113.064 113.4835 105.7235 109.9521 106.9693 107.176 113.4334 109.3424 109.9203 108.6401 108.9332 106.3181 114.8584 107.6931 109.6942 109.2454 109.2603 105.6825 114.8811 107.8588 109.6526 108.8627 109.5124 105.6553 110.3309 103.0792 107.6746 112.9218 112.1143 110.2288 110.6986 110.9915 111.8891 107.6513 107.4676 107.9639 110.9419 110.9804 111.952 107.7318 107.4373 107.6039 126.4808 110.4683 123.0474 120.8099 122.1057 116.9644 120.6465 119.9851 119.3471 120.7577 116.4876 122.7545 120.7507 118.3744 120.8739 119.2362 118.6628 122.1008 119.6403 120.2992 120.0602 121.7426 111.8717 126.3824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 41 41 5 5 6 6 10 10 10 11 11 11 23 23 23 9 9 9 11 11 11 23 23 23 9 9 9 10 10 10 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 1 1 2 2 15 15 18 18 15 15 17 17 16 16 22 22 16 16 19 19 7 7 16 16 17 17 38 38 18 18 39 1 1 1 1 1 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 12 12 12 15 15 22 22 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 9 30 31 2 16 4 17 16 20 16 20 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 17 18 17 18 19 22 19 22 7 20 7 20 21 38 21 38 3 4 3 4 21 39 21 39 20 40 20 40 19 40 19 85.4967 -153.6732 -37.1477 -1.9623 178.7148 0.4113 179.7925 170.978 -9.1648 -9.5233 170.3339 64.0315 -57.3905 -173.7459 -62.0806 176.4975 60.142 -179.262 59.316 -57.0394 52.8395 174.7845 -70.6622 -179.1844 -57.2394 57.314 -63.1289 58.8161 173.3694 -57.6073 -179.1982 66.2126 174.6487 53.0578 -61.5314 58.7235 -62.8675 -177.4566 -176.9301 68.3172 -56.9265 -55.1155 -169.8682 64.8881 60.3008 -54.452 -179.6956 172.8374 53.3546 -67.3202 51.7378 -67.745 171.5802 -63.4301 177.0871 56.4123 -174.782 -55.0453 65.2057 -53.7387 65.9979 -173.7511 61.3238 -178.9395 -58.6885 99.3425 -84.7619 -80.008 95.8876 175.4381 -6.2505 -0.6615 177.65 3.7755 -176.0725 179.8206 -0.0274 0.6633 -179.691 -177.6588 1.9868 172.8226 -7.831 -8.8439 170.5024 -179.1297 0.7233 0.7244 -179.4227 0.0497 179.856 -179.587 0.2192 -0.725 179.4684 179.4273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.1635999999998 AuxInfo=1/0/N:13,14,10,11,21,19,20,9,12,8,17,18,16,22,15,7,3,4,2,5,6,1/E:(1,2)(3,4)(20,21)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:41OO1OO1O1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s8;s1s9;s10;s11;s1s2;s15;s16;s7s16;s17;s18;s19s20;s3s4s17;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284395 0.000000 4.952676 4.485409 0.000000 3.239196 3.135731 2.236575 0.000000 4.351122 4.908591 7.045888 6.560055 0.000000 2.906087 3.074585 6.385247 5.410420 2.163393 0.000000 3.295592 3.692273 6.107093 5.466803 1.219154 1.215130 0.000000 3.813693 4.249077 6.742773 4.529150 7.995429 6.156708 6.923133 0.000000 2.427988 3.285025 5.539549 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0.46608 0.91955 0.85723 0.85862 -0.10920 0.07175 0.06340 1.17434 0.81379 0.76300 0.40330 0.93707 0.83350 0.82039 -0.13449 0.08140 0.11266 1.17440 0.81393 0.75951 0.56629 0.91061 0.85344 0.84436 0.04883 0.14511 0.20435 1.17439 0.81399 0.75869 0.55812 0.91872 0.85985 0.83706 0.11325 0.17022 0.15700 1.17437 0.81410 0.75576 0.52886 0.94942 0.84328 0.83518 0.13635 0.06362 0.09056 1.17452 0.81375 0.80504 0.21683 0.88115 0.82259 0.78622 0.11316 0.11463 0.16316 0.51315 0.29984 0.50755 0.20213 0.51419 0.27676 0.51565 0.28868 0.51635 0.29560 0.51480 0.28639 0.51771 0.27517 0.51649 0.24768 0.51234 0.24497 0.51561 0.27261 0.51590 0.27885 0.50975 0.21231 0.51521 0.26623 0.51486 0.26850 0.51646 0.26500 0.50770 0.20592 0.50386 0.20793 0.51388 0.23504 0.46645 0.14093 -2.5922 1.8913 4.0858 5.1952 -109.2363 -130.0995 -134.9212 -7.5417 -5.5171 2.9439 15.5160 -5.3471 -10.1689 -7.5417 -5.5171 2.9439 -178.7889 27.6209 48.4364 -20.9410 -8.6977 19.8904 -35.7845 26.9589 54.4509 5.0512 -6725.2832 -1636.3529 -1508.6198 26.5390 -340.9445 -73.8536 -222.0728 -332.2853 -280.3403 -1566.3092 -1467.9017 -521.1958 -98.4554 -164.5035 -50.7048 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 0 290.1635999999998 AuxInfo=1/0/N:13,14,10,11,21,19,20,9,12,8,17,18,16,22,15,7,3,4,2,5,6,1/E:(1,2)(3,4)(20,21)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:41OO1OO1O1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s8;s1s9;s10;s11;s1s2;s15;s16;s7s16;s17;s18;s19s20;s3s4s17;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344636 0.000000 4.962373 4.714614 0.000000 3.117286 3.044877 2.318757 0.000000 4.572563 4.932318 7.200349 6.585017 0.000000 2.891857 3.028898 6.521451 5.271397 2.276140 0.000000 3.400059 3.660724 6.199606 5.381270 1.290494 1.287666 0.000000 3.899127 4.458820 7.132756 4.825650 8.178764 6.083313 7.022080 0.000000 2.493308 3.346749 5.748906 3.448837 6.979691 5.015939 5.787761 1.556206 0.000000 4.499209 4.358068 7.756025 5.474034 8.316979 6.077998 7.165259 1.557740 2.597635 0.000000 4.536810 5.590635 8.287368 6.012874 8.570457 6.581830 7.541339 1.555296 2.601861 2.549303 0.000000 1.503055 2.800276 6.019789 3.861754 5.620982 3.628486 4.490948 2.583760 1.534505 3.159015 3.146323 0.000000 4.711046 3.827962 7.110156 4.982836 8.361846 6.134393 7.145378 2.614962 3.086416 1.545228 3.962193 3.714820 0.000000 4.868903 6.366690 8.292992 6.168512 8.971425 7.211905 7.994264 2.612542 3.136781 3.959960 1.544410 3.769398 5.219726 0.000000 1.375435 1.249655 4.337809 2.724550 4.274476 2.587335 2.990576 4.576716 3.207712 4.849484 5.505497 2.442752 4.630085 6.019887 0.000000 2.381655 2.439757 3.724241 2.962690 3.669809 2.837489 2.529539 5.979103 4.512473 6.356597 6.846669 3.781537 6.071823 7.159728 1.521973 0.000000 3.338929 3.280774 2.400961 2.452918 4.803936 4.257165 3.810147 6.564799 5.052073 7.067888 7.546932 4.700394 6.631790 7.707504 2.564538 1.426845 0.000000 3.227454 3.396936 4.821392 4.368308 2.382661 2.390062 1.492124 7.025544 5.615448 7.324540 7.728203 4.603585 7.131671 8.046685 2.572629 1.417382 2.424646 0.000000 4.597620 4.568932 2.720496 3.686980 4.982589 5.055875 4.283761 7.963248 6.436415 8.482593 8.896403 6.028515 8.023468 8.968226 3.867731 2.472040 1.418394 2.792920 0.000000 4.519811 4.663293 5.004700 5.174048 2.729639 3.630504 2.469896 8.347139 6.888762 8.698836 9.047541 5.953471 8.445948 9.256889 3.881995 2.483793 2.829678 1.412205 2.433668 0.000000 5.080589 5.137536 4.127882 4.896201 4.134643 4.811890 3.769590 8.758346 7.239115 9.209829 9.571365 6.561109 8.834842 9.673774 4.386163 2.866194 2.457755 2.431482 1.408939 1.406335 0.000000 3.578516 3.429738 1.402590 1.250528 6.159119 5.240735 5.059103 5.981629 4.534897 6.579648 7.103512 4.657153 6.044195 7.210203 2.956983 2.530439 1.495009 3.804669 2.515038 4.323796 3.816149 0.000000 4.636477 5.080968 7.131151 4.904407 9.069757 7.010556 7.877042 1.112669 2.144362 2.162479 2.163113 3.497999 2.856722 2.822412 5.232390 6.558084 6.937337 7.721043 8.321159 8.985716 9.248925 6.131335 0.000000 2.682982 2.814292 5.014009 2.702895 7.055186 5.095848 5.796309 2.185263 1.102981 2.817714 3.541144 2.157130 2.707892 4.123679 2.919825 4.191324 4.552457 5.436482 5.958824 6.663042 6.880996 3.859413 2.456537 0.000000 2.730242 4.053846 5.538079 3.371474 7.275126 5.529265 6.128831 2.194728 1.105687 3.544656 2.855730 2.162933 4.076185 2.800307 3.637114 4.689231 5.038931 5.811116 6.344484 6.973898 7.202957 4.427389 2.451334 1.767605 0.000000 5.562996 5.446850 8.733593 6.460839 9.345897 7.101695 8.221851 2.169711 3.529010 1.109365 2.732343 4.171071 2.179102 4.158761 5.958294 7.464419 8.154460 8.425386 9.571369 9.803696 10.316188 7.604456 2.451858 3.794189 4.343629 0.000000 4.297600 4.198538 8.103844 5.839067 7.677211 5.428511 6.603032 2.196298 2.934287 1.109898 2.764619 2.923068 2.179691 4.248521 4.667617 6.184059 7.089987 6.973432 8.475786 8.378852 9.046005 6.833088 3.086375 3.296518 3.938548 1.768675 0.000000 5.578305 6.413643 9.204825 6.916648 9.528552 7.482011 8.506703 2.169548 3.534490 2.700107 1.109063 4.141169 4.163695 2.173191 6.464658 7.856209 8.554324 8.744077 9.924042 10.084794 10.618821 8.052333 2.483350 4.340664 3.846490 2.412553 2.992379 0.000000 4.284153 5.427339 8.560354 6.297779 7.903460 5.944645 6.960705 2.193487 2.902016 2.798085 1.109732 2.865100 4.252452 2.182114 5.296946 6.632415 7.511412 7.342118 8.831479 8.683788 9.355003 7.285549 3.088127 3.898673 3.290001 3.098951 2.552371 1.767984 0.000000 2.054444 3.789066 6.794572 4.718856 5.695095 3.883433 4.720674 2.943682 2.209839 3.674929 2.928070 1.101134 4.544557 3.343072 3.256595 4.402066 5.377192 5.014624 6.613892 6.319624 7.020884 5.447366 3.906015 3.093722 2.506256 4.537699 3.307406 3.959597 2.404895 0.000000 2.117617 2.489948 6.507460 4.379661 5.511386 3.313028 4.387583 2.844232 2.201732 2.829356 3.498227 1.103584 3.261938 4.461400 2.554548 4.010111 5.071117 4.711657 6.397406 6.117511 6.842157 5.129756 3.841366 2.555799 3.099653 3.860570 2.316820 4.318182 3.067568 1.808521 0.000000 5.567477 4.411060 7.934223 5.904850 8.828497 6.588301 7.657238 3.561193 4.139220 2.195111 4.740884 4.579286 1.105827 6.109577 5.362605 6.786847 7.404260 7.752598 8.763092 9.064351 9.511278 6.893692 3.813858 3.776153 5.158289 2.474517 2.549200 4.770832 4.926093 5.367931 3.931754 0.000000 5.210598 4.378430 6.914051 4.872191 9.109942 6.940961 7.855879 2.839875 3.330940 2.199813 4.276029 4.313394 1.107135 5.345146 5.124628 6.475868 6.817104 7.661801 8.192703 8.913239 9.143045 6.001534 2.638579 2.787541 4.130667 2.582623 3.107441 4.420014 4.807218 5.160726 4.084395 1.786358 0.000000 3.954377 2.759577 6.262771 4.194661 7.428684 5.248337 6.192569 2.958683 2.850043 2.209414 4.362995 3.229041 1.104889 5.514329 3.656267 5.059503 5.636993 6.114087 7.010679 7.405901 7.790589 5.152700 3.351527 2.261549 3.868104 3.109335 2.521488 4.798729 4.516541 4.207495 2.727125 1.782450 1.789155 0.000000 5.699430 7.300712 9.312352 7.219414 9.525872 7.847877 8.640651 3.561928 4.171846 4.740240 2.197321 4.598242 6.114974 1.105621 6.915694 8.027014 8.638593 8.808329 9.862979 10.005872 10.489999 8.221336 3.802824 5.192957 3.853142 4.787123 4.900556 2.483387 2.541852 3.979078 5.229639 6.923650 6.295093 6.463888 0.000000 5.424427 6.776210 8.218268 6.165657 9.738808 7.968045 8.703179 2.849924 3.433298 4.257618 2.198614 4.412675 5.353009 1.106688 6.480600 7.587237 7.956970 8.599027 9.212650 9.769100 10.046450 7.264818 2.609342 4.237325 2.952123 4.358231 4.790702 2.563856 3.108922 4.185207 5.134209 6.276729 5.247854 5.725778 1.786747 0.000000 4.157432 5.938972 7.604452 5.580639 8.190391 6.588630 7.246377 2.941300 2.881610 4.376302 2.209875 3.312634 5.500441 1.105411 5.401108 6.394986 6.920224 7.235227 8.116023 8.381567 8.778763 6.516309 3.275306 3.894715 2.302907 4.812429 4.566470 3.107522 2.540009 2.793870 4.193460 6.463991 5.667370 5.577906 1.782359 1.785121 0.000000 5.423601 5.348199 2.307982 3.936659 6.051738 6.124932 5.376237 8.531691 7.017776 9.109413 9.518828 6.803256 8.575542 9.509544 4.725344 3.448553 2.162919 3.885185 1.092496 3.430465 2.181376 2.692365 8.766144 6.464641 6.836904 10.173014 9.209772 10.531629 9.556203 7.418761 7.229573 9.337085 8.617277 7.595117 10.432412 9.642626 8.664965 0.000000 5.290338 5.478614 6.074180 6.242854 2.342238 3.903151 2.629055 9.148017 7.732631 9.449900 9.752700 6.667245 9.257186 9.975613 4.732835 3.454616 3.921866 2.160870 3.439103 1.092903 2.192204 5.416014 9.854500 7.581526 7.843188 10.543686 9.031530 10.783266 9.292495 6.927353 6.764822 9.822190 9.798929 8.223836 10.656073 10.561492 9.090232 4.357168 0.000000 6.151158 6.206300 4.750055 5.838812 4.777866 5.767064 4.640377 9.832174 8.304552 10.300335 10.631338 7.639229 9.903942 10.680877 5.479635 3.959934 3.448826 3.426094 2.176310 2.171412 1.093745 4.690082 10.300599 7.939654 8.223555 11.406142 10.138794 11.686687 10.415101 8.065719 7.929665 10.569825 10.188426 8.854496 11.480452 11.037420 9.758141 2.521377 2.535076 0.000000 5.362913 5.097718 0.994561 2.385602 8.053256 7.194227 6.994688 6.985509 5.716029 7.645889 8.186967 6.234387 6.960352 8.157283 4.834790 4.474654 3.259845 5.675798 3.710680 5.960645 5.119183 1.964569 6.831197 4.926096 5.457058 8.553229 8.123160 9.042238 8.584096 7.035802 6.753103 7.803546 6.614056 6.219009 9.200528 7.954440 7.549841 3.260547 7.038700 5.733784 0.000000 0.4048833 0.1622669 0.1357726 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= 250 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12388 LenP2D= 38693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.18D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 251 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1087.01137585461 -1087.10396221600 -0.092586361384 -1087.17302260490 -0.069060388907 -1084.78058002646 2.392442578438 -1087.46266571045 -2.682085683987 -1087.35050067436 0.112165036091 -1087.58335460319 -0.232853928824 -1087.62167047665 -0.038315873467 -1087.64115753476 -0.019487058104 -1087.64671167546 -0.005554140699 -1087.64753233860 -0.000820663147 -1087.64758962095 -0.000057282347 -1087.64759542107 -0.000005800116 -1087.64776334517 -0.000167924106 -1087.64776653603 -0.000003190856 -1087.64776343050 0.000003105529 -1087.64776733026 -0.000003899761 -1087.64776806549 -0.000000735236 -1087.64776808237 -0.000000016879 -1087.64776808335 -0.000000000976 -1087.64776808349 -0.000000000143 -1087.64776808343 0.000000000061 -1087.64776808 22 1.083950727311e+03 -6.307698295783e+03 2.253979591051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01986384e+00 7.44109451e-01 1.60745814e+00 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 8 8 8 8 8 8 7 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 1 -0.008187487 -0.012283612 0.008224668 0.024709558 0.048460765 -0.039573817 -0.018953340 0.021799930 0.009068884 0.068443187 -0.014394908 0.002298479 -0.061388677 -0.070570069 -0.022304745 0.089508746 0.015573295 -0.040540712 -0.024213193 0.046150472 0.052941312 0.007448258 0.000441931 -0.000911418 -0.000746685 0.012811591 0.008150606 0.003609658 0.001457611 0.000028267 0.003917865 0.001473871 -0.000257675 -0.000662583 -0.009549686 -0.000611421 -0.008702726 0.001912104 -0.005528697 0.001079488 -0.005381296 0.002434711 -0.027551834 -0.037139961 0.030528357 0.010661301 -0.003191862 -0.007138926 -0.000356411 0.003631201 0.001752994 -0.010015824 0.006090669 0.008904525 -0.006153687 0.008364735 0.008936020 -0.005177193 -0.012059969 -0.009587689 -0.009961422 0.000935723 0.003499642 -0.047892997 0.007261060 -0.003448681 -0.000508984 -0.003409758 -0.003679058 0.003601574 -0.006928263 -0.001997690 -0.000758610 -0.000983985 -0.001903582 0.000850957 -0.001038908 0.001472316 0.000763454 -0.000870587 -0.000643480 0.000078129 0.001064765 -0.000081484 -0.001290558 -0.000944165 -0.001481170 0.006731949 0.001928463 -0.002221658 0.000452398 -0.000396033 0.001666419 0.002327963 0.003373488 -0.005921842 0.002766011 0.004681462 0.006343398 -0.000270228 0.000417310 -0.000620216 0.003553265 -0.005676880 0.001234218 0.002491308 0.005363060 0.003308440 -0.004859778 -0.001952784 0.002180777 0.002258058 -0.002005508 -0.002397993 0.003483503 0.001880039 0.000811530 -0.000953155 -0.000174378 0.000044315 -0.000131257 -0.006120937 -0.002977926 0.089508746 0.018639989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1087.67441129645 -1087.67447828609 -0.000066989643 -1087.67447854847 -0.000000262379 -1087.67447841816 0.000000130314 -1087.67447875402 -0.000000335859 -1087.67447888801 -0.000000133995 -1087.67447889475 -0.000000006739 -1087.67447889491 -0.000000000156 -1087.67447889492 -0.000000000015 -1087.67447889493 -0.000000000005 -1087.67447889 10 1.082638453261e+03 -6.238389716333e+03 2.220292270228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.833661 -18.815397 -18.813054 -18.807747 -18.790383 -18.765742 -14.225065 -10.064570 -10.044745 -9.999904 -9.980376 -9.972821 -9.959870 -9.956795 -9.953567 -9.947392 -9.895808 -9.886934 -9.884109 -9.882467 -9.879346 -9.867380 -1.125170 -1.041260 -1.012811 -0.969452 -0.960887 -0.936814 -0.843520 -0.767429 -0.747978 -0.736342 -0.687871 -0.669101 -0.666306 -0.641750 -0.616577 -0.590359 -0.569373 -0.566687 -0.531808 -0.527497 -0.505253 -0.486536 -0.482675 -0.476491 -0.473702 -0.465960 -0.450652 -0.444393 -0.435471 -0.426813 -0.422223 -0.407275 -0.399688 -0.390381 -0.386193 -0.378273 -0.372018 -0.367268 -0.365516 -0.354675 -0.352805 -0.340018 -0.337292 -0.325032 -0.311093 -0.300794 -0.300400 -0.294334 -0.284919 -0.281665 -0.279998 -0.277614 -0.274442 -0.270344 -0.265191 -0.260361 -0.256770 -0.250465 -0.246458 -0.234411 -0.151604 -0.121235 -0.073383 -0.048293 -0.026731 0.016800 0.038100 0.050583 0.071872 0.082740 0.089521 0.092810 0.096218 0.108669 0.114302 0.122092 0.126132 0.130911 0.139165 0.144393 0.145045 0.155389 0.156464 0.160429 0.167891 0.170344 0.173660 0.178583 0.182944 0.186892 0.193584 0.194439 0.200695 0.204722 0.206784 0.209806 0.225422 0.228012 0.232009 0.232846 0.242937 0.255139 0.258590 0.259109 0.263096 0.264936 0.270927 0.280363 0.285717 0.292204 0.295823 0.308427 0.318789 0.323770 0.327045 0.329484 0.337010 0.341055 0.344256 0.349095 0.353792 0.359133 0.363683 0.376729 0.386616 0.391952 0.395738 0.399884 0.410117 0.416769 0.421265 0.427137 0.441170 0.458960 0.461392 0.474129 0.480232 0.490563 0.499934 0.502024 0.513514 0.516622 0.530766 0.531833 0.542880 0.556833 0.569544 0.577289 0.585179 0.601638 0.603833 0.613610 0.618328 0.636109 0.638429 0.652934 0.670113 0.694164 0.699674 0.720701 0.727533 0.730102 0.759536 0.776855 0.801131 0.809057 0.817558 0.843212 0.846021 0.871581 0.878589 0.892125 0.902378 0.913444 0.923400 0.941440 0.951136 0.968180 0.982017 0.997097 1.010023 1.019115 1.024465 1.028010 1.041236 1.065145 1.084773 1.096586 1.099935 1.114270 1.114762 1.142151 1.151327 1.158788 1.182644 1.191581 1.205739 1.231803 1.237696 1.259585 1.275642 1.303794 1.335531 1.368275 1.374490 1.397452 1.433990 1.475001 1.600830 1.632896 1.707642 1.726233 1.759609 1.833431 22.235703 22.463254 22.477577 22.513195 22.551903 22.558450 22.567581 22.604552 22.621050 22.643786 22.671500 22.672768 22.681006 22.693573 22.747584 31.331380 41.445181 41.447346 41.523363 41.538564 41.545675 41.570871 29.116074 29.116097 29.116675 29.115190 29.116275 29.116400 22.046696 15.955950 15.955584 15.953571 15.952547 15.953373 15.953798 15.953914 15.955047 15.958573 15.959616 15.958407 15.956586 15.958512 15.957556 15.957277 2.499475 2.504963 2.492271 2.822297 2.851828 2.817276 1.593459 1.810602 1.625679 1.381975 1.718576 1.552879 1.605225 1.760385 1.572896 1.556549 1.491058 1.930984 1.737461 1.391730 2.043941 1.634870 1.596366 1.466635 1.723568 1.778714 1.567280 2.102410 2.126751 1.593829 1.450647 1.387846 1.557862 1.646452 1.503732 1.159929 1.449561 1.295359 1.533536 1.620132 1.583928 1.082182 1.188993 1.431962 1.471993 1.797686 1.760722 1.400526 2.078213 1.374461 1.266168 1.615483 1.683897 2.285487 1.420479 1.353458 2.426080 2.537533 2.128174 2.391097 2.447045 1.875320 1.823241 2.400900 2.099743 1.828248 2.521821 2.219086 2.038507 1.164678 1.542485 1.420070 1.158629 1.581899 1.338800 1.826681 2.024894 1.556482 1.163723 1.372807 1.908120 1.475778 1.270605 1.628658 1.006995 1.432346 1.313274 1.858940 1.327024 1.122304 1.821051 1.405875 1.850750 2.011222 1.426590 1.490074 1.431747 1.306067 1.624861 1.471045 1.526474 1.750433 1.551625 1.440186 1.371156 1.355080 1.353115 1.433932 1.864468 1.989402 1.457047 1.771896 1.297574 1.834157 1.828375 1.793208 1.557722 1.917757 2.183046 1.708155 1.701963 2.089401 1.734223 1.995043 1.712484 1.841954 1.768105 1.825819 2.298200 2.185540 2.262579 2.120158 2.593429 2.305040 2.299331 2.135841 2.303579 2.513798 2.669053 2.292332 2.321470 2.196266 2.181100 1.897972 2.473179 2.057144 2.166956 2.656025 2.426697 2.106503 1.891932 2.375940 2.292653 2.139933 2.276659 2.619265 2.723432 2.304711 2.440103 2.475364 2.358595 2.389537 2.349898 2.427031 2.693366 2.673695 2.821639 2.739779 2.655844 2.845969 2.639536 2.810591 2.820542 2.820039 2.898791 2.867012 2.963785 2.874029 2.922466 3.022419 2.939051 2.965329 2.844155 2.676005 2.824633 2.829540 2.727248 2.884063 2.754807 2.804184 2.640644 2.756936 2.760244 2.903674 2.633184 2.975370 2.939261 2.630709 3.189571 2.857126 2.758234 2.799828 2.838886 3.742115 2.962245 2.968105 3.020214 2.934773 4.852459 4.742132 5.205740 5.249596 5.309111 5.334333 57.410204 57.403365 57.418467 57.403974 57.402573 57.405795 57.398138 57.410217 57.395684 57.394873 57.397186 57.385330 57.385246 57.375856 57.387171 80.066966 105.852583 105.850166 105.844124 105.840887 105.838984 105.839904 1.082638453261D+03 PT10416.600S 2018-03-16T23:54:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N 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 H -0.225114 -0.175261 -0.439584 -0.194592 -0.174650 -0.148009 0.038024 0.019733 -0.470889 -0.399398 -0.399499 -0.338044 -0.744336 -0.723647 0.122286 0.170339 0.130753 0.195051 -0.320847 -0.361287 -0.191513 0.108938 0.187012 0.290328 0.209050 0.195664 0.188049 0.198803 0.207121 0.235829 0.242691 0.211782 0.205247 0.277944 0.218559 0.216641 0.218545 0.286382 0.288203 0.251076 0.392620 0.00000 -18.76574 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|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 1.13241 0.85924 0.95228 0.89885 1.02377 1.17679 1.21402 0.22457 0.34615 0.40429 1.13255 0.85910 0.97725 0.86821 1.25256 1.07405 1.04430 0.38941 0.30438 0.30560 1.13235 0.85939 0.95201 0.89353 1.19041 1.10594 1.15157 0.41957 0.34431 0.39156 1.13254 0.85910 0.97619 0.87255 1.05052 1.18366 1.13799 0.18779 0.41581 0.40357 1.13277 0.85881 0.99192 0.93237 1.13974 0.99869 1.14652 0.33162 0.28788 0.37848 1.13277 0.85878 0.99311 0.93986 0.89782 1.23874 1.14732 0.17846 0.40527 0.37606 1.15966 0.83046 0.89402 0.65078 0.95136 0.97483 0.98280 0.08143 0.20136 0.25058 1.17437 0.81413 0.72260 0.57557 0.84789 0.87396 0.87573 0.02340 0.04501 0.04514 1.17425 0.81420 0.72183 0.66111 0.87019 0.90799 0.89837 0.06674 0.17227 0.15487 1.17431 0.81424 0.72306 0.62611 0.90240 0.87621 0.86951 0.17408 0.10657 0.12129 1.17431 0.81424 0.72302 0.62851 0.90458 0.87645 0.86947 0.18192 0.11797 0.10158 1.17444 0.81409 0.74935 0.63877 0.64918 0.96096 0.96354 0.03375 0.18290 0.17092 1.17424 0.81434 0.72193 0.70107 0.92338 0.87127 0.91166 0.22883 0.15650 0.21815 1.17425 0.81436 0.72367 0.69057 0.91726 0.91136 0.87340 0.23429 0.22216 0.15034 1.17455 0.81377 0.79778 0.28759 0.87896 0.79222 0.78199 0.07136 0.11519 0.13607 1.17435 0.81369 0.75872 0.46254 0.91637 0.83751 0.83651 -0.09990 0.04721 0.06230 1.17433 0.81385 0.75216 0.49215 0.91607 0.84734 0.84971 -0.12238 0.07190 0.08007 1.17438 0.81382 0.76304 0.41699 0.93019 0.82828 0.81506 -0.14336 0.06767 0.09452 1.17442 0.81395 0.75972 0.57677 0.91029 0.84829 0.83918 0.06085 0.15259 0.18942 1.17440 0.81399 0.76000 0.56484 0.91311 0.85939 0.83478 0.10645 0.16963 0.16418 1.17439 0.81412 0.75564 0.54106 0.94984 0.83711 0.82711 0.13519 0.06542 0.09266 1.17461 0.81379 0.80395 0.24606 0.86664 0.80014 0.78079 0.10532 0.13507 0.15161 0.51593 0.29455 0.51296 0.22063 0.51429 0.27185 0.51478 0.29298 0.51464 0.29414 0.51441 0.28849 0.51547 0.28395 0.51717 0.24489 0.51231 0.23999 0.51106 0.27845 0.51075 0.28547 0.50960 0.23396 0.51094 0.27356 0.51056 0.27688 0.51264 0.26921 0.50918 0.19851 0.50471 0.20050 0.51272 0.23626 0.46970 0.13574 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 O O O O O O N 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 H -0.232372 -0.207411 -0.440630 -0.219725 -0.198806 -0.168175 0.022719 0.002197 -0.441833 -0.387798 -0.392051 -0.337906 -0.721380 -0.711654 0.150506 0.190691 0.124811 0.239406 -0.325476 -0.360776 -0.192541 0.122016 0.189523 0.266411 0.213858 0.192234 0.191225 0.197105 0.200574 0.237945 0.247709 0.210486 0.203788 0.256433 0.215500 0.212568 0.218147 0.292309 0.294795 0.251019 0.394557 0.00000 -9.67702566e-01 7.31670756e-01 1.71607739e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4597 1.8597 4.3618 5.3417 -104.5115 -132.1236 -134.4188 -7.2737 -5.6272 2.6734 19.1731 -8.4390 -10.7341 -7.2737 -5.6272 2.6734 -165.8427 21.4574 43.4158 -18.2822 -6.7665 15.8981 -26.2167 32.5471 51.7101 3.7574 -7037.9344 -1668.4367 -1548.0523 13.8445 -236.5270 -95.7387 -238.7301 -252.7225 -263.2311 -1621.8915 -1566.7005 -523.0093 -106.8555 -138.3777 -62.8048 0 -1087.6744789 4.885E-9 1.591E-5 14.2547391,-6.2741624,-7.9805767,-5.4077985,-4.1837198,1.9876037 C01 [X(C15H19N1O6)] -0.9677026 0.7316708 1.7160774 @ -0.000019190 0.000017063 -0.000006760 0.000005533 0.000023395 -0.000021843 0.000019562 -0.000009276 -0.000011925 0.000001060 -0.000004095 -0.000008340 -0.000000049 -0.000003228 -0.000011523 0.000026678 0.000001736 -0.000027652 -0.000040937 0.000016745 0.000058421 -0.000019601 0.000013068 -0.000005143 0.000028654 -0.000005929 -0.000017221 0.000000151 -0.000007571 0.000003061 0.000015008 -0.000013477 0.000013547 0.000005534 0.000005995 0.000003106 0.000014703 -0.000008407 -0.000003579 -0.000005991 0.000005168 -0.000010766 0.000039071 -0.000050579 0.000045306 -0.000041859 0.000021179 0.000034557 0.000006201 -0.000014992 -0.000017979 0.000025256 -0.000037387 -0.000050959 0.000002810 0.000004439 0.000006670 -0.000007101 0.000027466 0.000023100 -0.000000097 -0.000017326 -0.000009352 0.000001980 0.000027161 0.000023305 -0.000008635 -0.000005887 0.000003321 0.000000683 0.000004734 0.000004728 -0.000003100 -0.000003354 0.000008694 -0.000001887 0.000003237 0.000000049 0.000000161 -0.000002353 -0.000005356 -0.000001392 0.000005301 -0.000003940 -0.000005330 0.000000984 -0.000003424 -0.000006701 0.000000944 -0.000002415 -0.000004992 0.000000111 -0.000007180 -0.000002568 -0.000003086 -0.000004474 -0.000001659 0.000001589 0.000002397 -0.000010575 0.000006697 0.000002987 0.000000805 -0.000004795 -0.000003998 0.000003018 0.000000740 -0.000002019 -0.000005585 0.000003719 -0.000000260 -0.000000583 -0.000003773 0.000002681 -0.000002741 0.000000418 -0.000000647 -0.000000319 0.000003818 -0.000001325 -0.000005977 -0.000000191 0.000002148 290.1635999999998 AuxInfo=1/0/N:13,14,10,11,21,19,20,9,12,8,17,18,16,22,15,7,3,4,2,5,6,1/E:(1,2)(3,4)(20,21)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:41OO1OO1O1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s8;s1s9;s10;s11;s1s2;s15;s16;s7s16;s17;s18;s19s20;s3s4s17;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000270472 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H19NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.1635999999998 0 1 AuxInfo=1/0/N:13,14,10,11,21,19,20,9,12,8,17,18,16,22,15,7,3,4,2,5,6,1/E:(1,2)(3,4)(20,21)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:41OO1OO1O1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s8;s1s9;s10;s11;s1s2;s15;s16;s7s16;s17;s18;s19s20;s3s4s17;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12161.inp" -scrdir="/scratch/" chk=000270472-Freq.chk nprocshared=4 mem=3GB #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 000270472 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 16 16 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 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 (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| 0.000417 0.000087 0.106746 0.026894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.441237e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1847.7844934404 258 604 258 82 82 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 41 41 41 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 0 290.1635999999998 AuxInfo=1/0/N:13,14,10,11,21,19,20,9,12,8,17,18,16,22,15,7,3,4,2,5,6,1/E:(1,2)(3,4)(20,21)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:41OO1OO1O1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s8;s1s9;s10;s11;s1s2;s15;s16;s7s16;s17;s18;s19s20;s3s4s17;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344636 0.000000 4.962373 4.714615 0.000000 3.117287 3.044877 2.318757 0.000000 4.572563 4.932319 7.200350 6.585018 0.000000 2.891857 3.028898 6.521450 5.271397 2.276140 0.000000 3.400059 3.660725 6.199607 5.381270 1.290494 1.287665 0.000000 3.899127 4.458819 7.132755 4.825649 8.178765 6.083313 7.022079 0.000000 2.493309 3.346749 5.748906 3.448837 6.979691 5.015938 5.787761 1.556206 0.000000 4.499209 4.358068 7.756024 5.474033 8.316979 6.077998 7.165258 1.557739 2.597634 0.000000 4.536810 5.590636 8.287368 6.012874 8.570458 6.581831 7.541339 1.555297 2.601861 2.549304 0.000000 1.503055 2.800276 6.019789 3.861754 5.620982 3.628485 4.490947 2.583760 1.534505 3.159015 3.146324 0.000000 4.711046 3.827962 7.110156 4.982836 8.361847 6.134393 7.145377 2.614962 3.086416 1.545228 3.962193 3.714821 0.000000 4.868902 6.366690 8.292992 6.168512 8.971424 7.211905 7.994263 2.612542 3.136781 3.959960 1.544410 3.769398 5.219726 0.000000 1.375435 1.249655 4.337809 2.724550 4.274477 2.587335 2.990576 4.576715 3.207711 4.849483 5.505497 2.442751 4.630084 6.019886 0.000000 2.381655 2.439757 3.724241 2.962690 3.669810 2.837489 2.529540 5.979103 4.512473 6.356596 6.846669 3.781536 6.071823 7.159727 1.521973 0.000000 3.338929 3.280774 2.400961 2.452918 4.803937 4.257165 3.810148 6.564798 5.052073 7.067888 7.546932 4.700394 6.631790 7.707504 2.564538 1.426845 0.000000 3.227454 3.396937 4.821392 4.368309 2.382661 2.390062 1.492124 7.025544 5.615449 7.324540 7.728204 4.603585 7.131671 8.046685 2.572630 1.417383 2.424647 0.000000 4.597620 4.568933 2.720497 3.686981 4.982590 5.055874 4.283762 7.963248 6.436415 8.482593 8.896404 6.028515 8.023468 8.968226 3.867732 2.472041 1.418395 2.792920 0.000000 4.519810 4.663293 5.004700 5.174048 2.729639 3.630503 2.469896 8.347138 6.888761 8.698836 9.047540 5.953471 8.445948 9.256889 3.881995 2.483793 2.829678 1.412204 2.433667 0.000000 5.080590 5.137537 4.127883 4.896202 4.134644 4.811890 3.769591 8.758346 7.239115 9.209829 9.571366 6.561109 8.834842 9.673774 4.386163 2.866194 2.457755 2.431482 1.408938 1.406335 0.000000 3.578516 3.429739 1.402590 1.250529 6.159119 5.240735 5.059103 5.981629 4.534897 6.579648 7.103512 4.657153 6.044196 7.210203 2.956983 2.530439 1.495009 3.804669 2.515039 4.323795 3.816149 0.000000 4.636477 5.080968 7.131151 4.904407 9.069757 7.010556 7.877042 1.112668 2.144362 2.162478 2.163113 3.497999 2.856722 2.822412 5.232390 6.558084 6.937337 7.721044 8.321160 8.985716 9.248925 6.131335 0.000000 2.682982 2.814292 5.014009 2.702895 7.055187 5.095848 5.796309 2.185262 1.102981 2.817713 3.541144 2.157131 2.707892 4.123679 2.919825 4.191324 4.552457 5.436482 5.958825 6.663042 6.880997 3.859413 2.456537 0.000000 2.730242 4.053846 5.538079 3.371474 7.275126 5.529264 6.128830 2.194728 1.105687 3.544656 2.855730 2.162932 4.076185 2.800307 3.637113 4.689230 5.038930 5.811117 6.344484 6.973897 7.202957 4.427389 2.451334 1.767605 0.000000 5.562997 5.446849 8.733593 6.460839 9.345898 7.101695 8.221851 2.169712 3.529010 1.109366 2.732343 4.171072 2.179102 4.158761 5.958294 7.464418 8.154460 8.425386 9.571370 9.803696 10.316188 7.604456 2.451858 3.794189 4.343629 0.000000 4.297600 4.198538 8.103844 5.839066 7.677211 5.428511 6.603032 2.196298 2.934287 1.109898 2.764619 2.923068 2.179691 4.248521 4.667616 6.184059 7.089987 6.973432 8.475787 8.378852 9.046005 6.833088 3.086375 3.296518 3.938548 1.768675 0.000000 5.578305 6.413642 9.204824 6.916647 9.528552 7.482011 8.506703 2.169548 3.534489 2.700107 1.109062 4.141168 4.163694 2.173191 6.464657 7.856208 8.554323 8.744077 9.924042 10.084793 10.618821 8.052332 2.483349 4.340663 3.846489 2.412553 2.992378 0.000000 4.284153 5.427339 8.560354 6.297779 7.903461 5.944646 6.960705 2.193488 2.902016 2.798085 1.109732 2.865101 4.252452 2.182113 5.296946 6.632415 7.511412 7.342119 8.831479 8.683788 9.355003 7.285549 3.088127 3.898673 3.290001 3.098951 2.552371 1.767983 0.000000 2.054444 3.789066 6.794572 4.718856 5.695095 3.883433 4.720673 2.943682 2.209839 3.674929 2.928071 1.101134 4.544558 3.343071 3.256595 4.402066 5.377192 5.014624 6.613892 6.319624 7.020884 5.447366 3.906015 3.093722 2.506256 4.537700 3.307407 3.959597 2.404896 0.000000 2.117617 2.489949 6.507460 4.379661 5.511387 3.313028 4.387583 2.844231 2.201732 2.829356 3.498227 1.103585 3.261938 4.461399 2.554548 4.010111 5.071117 4.711658 6.397406 6.117510 6.842158 5.129756 3.841366 2.555799 3.099652 3.860570 2.316820 4.318181 3.067568 1.808521 0.000000 5.567477 4.411059 7.934223 5.904849 8.828498 6.588301 7.657237 3.561193 4.139219 2.195111 4.740885 4.579287 1.105827 6.109577 5.362605 6.786846 7.404259 7.752599 8.763092 9.064350 9.511278 6.893692 3.813858 3.776153 5.158289 2.474518 2.549200 4.770832 4.926094 5.367932 3.931755 0.000000 5.210598 4.378429 6.914051 4.872190 9.109942 6.940962 7.855879 2.839875 3.330940 2.199813 4.276029 4.313394 1.107135 5.345147 5.124628 6.475867 6.817103 7.661801 8.192704 8.913239 9.143045 6.001534 2.638579 2.787541 4.130668 2.582623 3.107441 4.420014 4.807218 5.160726 4.084395 1.786358 0.000000 3.954378 2.759577 6.262771 4.194661 7.428685 5.248337 6.192569 2.958683 2.850043 2.209414 4.362996 3.229042 1.104889 5.514329 3.656267 5.059502 5.636993 6.114088 7.010679 7.405900 7.790589 5.152700 3.351528 2.261549 3.868104 3.109335 2.521489 4.798729 4.516542 4.207495 2.727125 1.782450 1.789155 0.000000 5.699431 7.300712 9.312351 7.219414 9.525873 7.847877 8.640651 3.561928 4.171847 4.740240 2.197321 4.598242 6.114974 1.105621 6.915694 8.027013 8.638593 8.808330 9.862979 10.005871 10.490000 8.221336 3.802824 5.192957 3.853142 4.787124 4.900556 2.483388 2.541852 3.979078 5.229638 6.923650 6.295094 6.463888 0.000000 5.424427 6.776209 8.218267 6.165656 9.738808 7.968044 8.703178 2.849924 3.433298 4.257618 2.198613 4.412674 5.353010 1.106688 6.480600 7.587237 7.956969 8.599027 9.212650 9.769099 10.046449 7.264818 2.609342 4.237325 2.952123 4.358231 4.790701 2.563856 3.108921 4.185206 5.134208 6.276729 5.247854 5.725778 1.786747 0.000000 4.157433 5.938973 7.604452 5.580639 8.190392 6.588630 7.246377 2.941301 2.881610 4.376302 2.209875 3.312634 5.500442 1.105411 5.401108 6.394986 6.920224 7.235228 8.116023 8.381568 8.778763 6.516310 3.275306 3.894715 2.302907 4.812430 4.566469 3.107521 2.540009 2.793870 4.193459 6.463991 5.667371 5.577907 1.782359 1.785121 0.000000 5.423601 5.348199 2.307982 3.936659 6.051738 6.124931 5.376237 8.531691 7.017776 9.109412 9.518828 6.803255 8.575541 9.509543 4.725344 3.448553 2.162919 3.885185 1.092496 3.430465 2.181376 2.692365 8.766144 6.464641 6.836903 10.173014 9.209772 10.531628 9.556202 7.418760 7.229573 9.337084 8.617276 7.595117 10.432412 9.642625 8.664965 0.000000 5.290337 5.478614 6.074180 6.242855 2.342238 3.903151 2.629055 9.148017 7.732631 9.449899 9.752700 6.667245 9.257186 9.975613 4.732835 3.454617 3.921867 2.160869 3.439103 1.092903 2.192204 5.416014 9.854500 7.581526 7.843187 10.543686 9.031530 10.783265 9.292495 6.927352 6.764822 9.822190 9.798929 8.223836 10.656072 10.561491 9.090232 4.357168 0.000000 6.151158 6.206301 4.750056 5.838813 4.777866 5.767064 4.640377 9.832174 8.304552 10.300335 10.631338 7.639229 9.903942 10.680877 5.479636 3.959935 3.448826 3.426094 2.176310 2.171412 1.093745 4.690082 10.300599 7.939655 8.223555 11.406143 10.138794 11.686687 10.415102 8.065719 7.929665 10.569825 10.188426 8.854497 11.480452 11.037419 9.758142 2.521378 2.535076 0.000000 5.362913 5.097718 0.994560 2.385602 8.053256 7.194226 6.994688 6.985508 5.716029 7.645888 8.186966 6.234387 6.960352 8.157283 4.834789 4.474653 3.259844 5.675798 3.710681 5.960644 5.119182 1.964568 6.831197 4.926096 5.457058 8.553229 8.123160 9.042237 8.584095 7.035801 6.753103 7.803546 6.614056 6.219009 9.200528 7.954440 7.549841 3.260547 7.038700 5.733784 0.000000 C15H19NO6 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 0 290.1635999999998 AuxInfo=1/0/N:13,14,10,11,21,19,20,9,12,8,17,18,16,22,15,7,3,4,2,5,6,1/E:(1,2)(3,4)(20,21)/CRV:5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:41OO1OO1O1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s8;s8;s1s9;s10;s11;s1s2;s15;s16;s7s16;s17;s18;s19s20;s3s4s17;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4048832 0.1622670 0.1357726 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= 14535 NPrTT= 74439 LenC2= 12388 LenP2D= 38693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.18D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1087.01777174844 -1087.07087393911 -0.053102190666 -1087.13407461045 -0.063200671342 -1084.42083238206 2.713242228388 -1087.52255467781 -3.101722295749 -1087.32896019783 0.193594479977 -1087.51745812955 -0.188497931718 -1087.55020190586 -0.032743776308 -1087.62036607978 -0.070164173921 -1087.67201671159 -0.051650631809 -1087.67364769416 -0.001630982567 -1087.67438640544 -0.000738711283 -1087.67443644951 -0.000050044070 -1087.67444579130 -0.000009341797 -1087.67451713183 -0.000071340526 -1087.67451677503 0.000000356800 -1087.67451747220 -0.000000697168 -1087.67452007238 -0.000002600181 -1087.67452111938 -0.000001047003 -1087.67452126275 -0.000000143373 -1087.67452127102 -0.000000008266 -1087.67452127119 -0.000000000165 -1087.67452127120 -0.000000000018 -1087.67452127128 -0.000000000076 -1087.67452127 24 1.082638130535e+03 -6.238388943305e+03 2.220291798058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 5.10D+02 1.20D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 8.78D+02 8.89D+00. 123 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 2.38D+00 1.61D-01. 123 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.92D-03 3.43D-03. 80 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 4.42D-07 6.46D-05. 17 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 4.11D-11 4.81D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 7.88D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 592 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.596 -3.108 206.677 -13.382 -0.193 135.131 472.329 -21.139 408.366 -62.446 5.102 243.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5389.600S 2018-03-17T00:17:34.000+01:00 -18.83367 -18.81540 -18.81306 -18.80776 -18.79040 -18.76574 -14.22507 -10.06458 -10.04476 -9.99991 -9.98040 -9.97283 -9.95988 -9.95680 -9.95358 -9.94740 -9.89580 -9.88693 -9.88411 -9.88246 -9.87934 -9.86738 -1.12517 -1.04127 -1.01281 -0.96945 -0.96089 -0.93682 -0.84353 -0.76743 -0.74798 -0.73634 -0.68787 -0.66910 -0.66630 -0.64175 -0.61658 -0.59036 -0.56938 -0.56669 -0.53181 -0.52749 -0.50526 -0.48654 -0.48268 -0.47649 -0.47371 -0.46596 -0.45066 -0.44440 -0.43548 -0.42682 -0.42222 -0.40727 -0.39969 -0.39039 -0.38620 -0.37827 -0.37202 -0.36728 -0.36552 -0.35468 -0.35281 -0.34001 -0.33729 -0.32503 -0.31109 -0.30080 -0.30040 -0.29433 -0.28492 -0.28167 -0.28000 -0.27762 -0.27444 -0.27035 -0.26519 -0.26036 -0.25678 -0.25047 -0.24646 -0.23441 -0.15160 -0.12124 -0.07339 -0.04830 -0.02674 0.01679 0.03809 0.05057 0.07186 0.08273 0.08952 0.09281 0.09621 0.10866 0.11430 0.12208 0.12611 0.13089 0.13916 0.14439 0.14504 0.15539 0.15648 0.16041 0.16789 0.17034 0.17365 0.17857 0.18293 0.18689 0.19358 0.19443 0.20068 0.20472 0.20679 0.20979 0.22542 0.22800 0.23201 0.23284 0.24290 0.25514 0.25860 0.25911 0.26309 0.26491 0.27091 0.28036 0.28565 0.29219 0.29579 0.30840 0.31883 0.32376 0.32701 0.32944 0.33701 0.34101 0.34421 0.34907 0.35381 0.35914 0.36368 0.37667 0.38660 0.39188 0.39571 0.39984 0.41010 0.41673 0.42125 0.42712 0.44116 0.45895 0.46138 0.47409 0.48022 0.49056 0.49993 0.50204 0.51349 0.51663 0.53074 0.53185 0.54286 0.55684 0.56954 0.57727 0.58516 0.60162 0.60383 0.61357 0.61831 0.63610 0.63842 0.65293 0.67009 0.69418 0.69967 0.72073 0.72754 0.73007 0.75956 0.77683 0.80109 0.80902 0.81755 0.84323 0.84604 0.87158 0.87860 0.89211 0.90238 0.91344 0.92338 0.94142 0.95112 0.96817 0.98200 0.99710 1.01002 1.01910 1.02446 1.02800 1.04122 1.06514 1.08477 1.09658 1.09993 1.11426 1.11477 1.14216 1.15128 1.15878 1.18264 1.19156 1.20574 1.23180 1.23768 1.25958 1.27563 1.30378 1.33551 1.36827 1.37450 1.39745 1.43396 1.47500 1.60084 1.63289 1.70763 1.72622 1.75961 1.83338 22.23569 22.46325 22.47758 22.51318 22.55190 22.55844 22.56757 22.60455 22.62104 22.64379 22.67149 22.67277 22.68101 22.69358 22.74757 31.33138 41.44517 41.44734 41.52335 41.53855 41.54567 41.57086 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 O O O O O O N 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 H -0.232245 -0.207243 -0.440639 -0.219667 -0.198808 -0.168152 0.022778 0.002044 -0.441573 -0.387450 -0.392323 -0.338095 -0.721493 -0.711437 0.150039 0.190616 0.124941 0.239395 -0.325642 -0.360640 -0.192550 0.121999 0.189558 0.266482 0.213719 0.192184 0.191177 0.197141 0.200619 0.238004 0.247770 0.210474 0.203809 0.256457 0.215476 0.212505 0.218069 0.292360 0.294750 0.251032 0.394558 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 O O O O O O N C C C C C C C C C C C C C C C -0.232245 -0.207243 -0.046080 -0.219667 -0.198808 -0.168152 0.022778 0.191603 0.038628 -0.004089 0.005438 0.147679 -0.050753 -0.065387 0.150039 0.190616 0.124941 0.239395 -0.033282 -0.065890 0.058482 0.121999 0.00000 8.35204989e-01 1.72058895e+00 -8.71770516e-01 2.48596118e+02 -3.10752104e+00 2.06676538e+02 -1.33815033e+01 -1.92622191e-01 1.35131032e+02 -13.9445 -0.0006 -0.0004 -0.0001 1.3441 3.9484 8.3694 24.1095 26.4253 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.7474 23.9804 26.2301 38.2352 50.5381 54.4057 67.8000 93.5473 118.6619 125.0947 141.5832 160.0893 169.2682 175.5284 187.2922 193.7672 236.4850 250.1808 263.7558 273.8028 291.9719 319.0207 327.2598 358.5017 380.3381 395.6294 409.8397 440.0632 451.7929 503.3925 527.4816 537.0713 567.1723 595.1715 604.8764 664.0109 676.3685 684.7915 721.5758 732.7377 750.0055 752.8587 770.1117 776.3033 805.6646 823.8977 835.1688 850.8322 897.2493 899.9942 957.5497 968.1100 991.0749 1010.8570 1017.2096 1022.9848 1030.2721 1045.9771 1054.1109 1071.8220 1097.6833 1135.7591 1143.0266 1145.2670 1172.7905 1174.1692 1203.6573 1207.9845 1230.6914 1235.6188 1244.0994 1249.0517 1275.2189 1298.1723 1312.2931 1319.1489 1336.0540 1345.0967 1351.9712 1373.4725 1381.6649 1387.8727 1389.1184 1398.0338 1423.4877 1459.8802 1462.4404 1469.2713 1472.7710 1476.9131 1478.4707 1484.4753 1489.1111 1504.4076 1573.9827 1602.3715 1619.9673 1650.2976 2942.7323 2958.8896 2966.4786 2972.0704 2974.0924 3004.9476 3013.5933 3019.0758 3036.7522 3064.1045 3067.7098 3070.3033 3073.9913 3077.4068 3114.7717 3162.2562 3184.3679 3193.1477 3533.8523 3.9278 5.9657 5.0094 6.1370 4.7450 8.2202 3.5576 2.8552 3.5945 5.6362 1.7222 8.8744 5.8211 4.3879 3.5324 1.9290 1.4755 1.6729 7.3582 3.1312 4.3904 2.5411 5.0573 8.5102 3.5402 7.7198 4.6127 4.3840 2.1737 5.3424 4.7474 4.4838 3.0227 1.3925 4.6319 5.1161 7.0264 7.4932 5.8197 5.3445 1.5246 2.3035 2.0455 2.2164 1.7972 1.3875 1.8575 9.4588 5.6986 2.0727 1.8201 1.3848 1.2454 1.3922 2.1034 3.8208 2.5180 1.4335 5.0893 3.1597 1.9917 1.9640 2.8494 2.0592 1.3294 2.5111 1.6287 11.0525 1.2817 3.3389 1.3053 1.2817 1.1296 1.1408 1.3227 2.4277 1.3787 1.5507 1.3567 9.8787 1.3901 8.9676 1.2278 1.2077 2.4184 1.6405 1.7144 1.0664 1.0724 1.0551 1.0477 1.0796 1.0620 1.0621 7.1985 7.5034 10.3559 9.2451 1.0819 1.0600 1.0604 1.0370 1.0365 1.1003 1.0922 1.0702 1.0587 1.0989 1.0997 1.0990 1.0995 1.0992 1.1081 1.0887 1.0923 1.0986 1.0644 0.0002 0.0020 0.0020 0.0053 0.0071 0.0143 0.0096 0.0147 0.0298 0.0520 0.0203 0.1340 0.0983 0.0797 0.0730 0.0427 0.0486 0.0617 0.3016 0.1383 0.2205 0.1524 0.3191 0.6444 0.3017 0.7119 0.4565 0.5002 0.2614 0.7976 0.7782 0.7620 0.5729 0.2906 0.9985 1.3290 1.8939 2.0703 1.7853 1.6907 0.5053 0.7692 0.7148 0.7870 0.6873 0.5549 0.7634 4.0343 2.7030 0.9892 0.9832 0.7647 0.7207 0.8382 1.2823 2.3558 1.5747 0.9240 3.3318 2.1387 1.4139 1.4927 2.1934 1.5913 1.0773 2.0397 1.3903 9.5024 1.1438 3.0035 1.1903 1.1781 1.0823 1.1327 1.3420 2.4891 1.4500 1.6530 1.4611 10.9796 1.5636 10.1771 1.3959 1.3908 2.8873 2.0600 2.1603 1.3563 1.3705 1.3560 1.3493 1.4018 1.3875 1.4162 10.5073 11.3511 16.0122 14.8350 5.5200 5.4677 5.4979 5.3971 5.4019 5.8540 5.8442 5.7473 5.7521 6.0790 6.0975 6.1039 6.1212 6.1334 6.3339 6.4145 6.5261 6.6000 7.8313 0.1615 0.4922 2.0244 0.1585 1.9896 0.1228 1.1714 0.1816 0.6330 1.5135 0.1392 0.7066 0.4380 1.8434 0.6455 0.1200 0.0239 1.0341 2.8638 4.5043 7.5224 0.2778 7.1653 6.7666 2.8360 5.3735 3.9322 7.1322 0.5909 9.4554 15.4975 12.7204 22.2918 86.7466 52.0023 51.2764 15.1113 27.0555 3.0280 12.0732 14.9958 30.4335 15.6719 1.6159 1.0730 12.6216 28.9239 3.3096 28.0260 2.5106 9.6548 0.0146 5.9275 16.5384 15.9207 311.9758 23.0359 8.7426 182.4289 1.6188 43.8958 1.9301 62.7706 16.0811 3.4058 0.8033 13.2184 181.0371 3.4149 277.1573 13.7273 3.7317 0.5881 8.5875 10.6219 60.0391 4.8291 1.2349 0.2847 82.2312 3.1208 65.9815 13.0183 12.4339 2.4734 19.2553 6.8215 0.4104 11.4864 7.1245 5.7735 36.9002 9.7650 7.5449 43.7875 16.9559 151.3818 247.0817 13.8715 6.2547 77.7607 35.7416 21.0979 4.9540 65.5733 30.6237 28.9416 44.8029 54.6655 47.0161 58.7302 19.6623 19.2810 6.1471 3.7480 2.5456 60.8661 8 8 8 8 8 8 7 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 1 0.00 0.03 -0.02 0.00 0.00 -0.02 -0.01 0.00 -0.15 0.00 0.00 -0.04 0.04 0.00 0.17 -0.02 0.01 -0.01 0.01 0.00 0.07 0.00 -0.01 0.04 0.00 0.01 0.05 0.01 -0.14 -0.01 -0.01 0.08 -0.04 0.00 0.02 -0.03 0.02 -0.25 0.06 -0.07 0.25 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.01 0.00 0.04 0.00 -0.01 -0.03 0.01 0.00 0.05 0.01 -0.01 0.02 0.00 0.00 -0.08 0.00 -0.01 0.13 -0.01 -0.03 0.08 0.00 0.07 0.07 0.01 -0.16 -0.01 0.01 -0.15 -0.11 0.00 0.03 -0.02 0.01 0.09 -0.17 0.00 0.05 -0.05 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