Gaussian 09 GINC-KIMIK2021 CBGUSER 000250143 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,16,7,8,14,15,11,5,6,10,12,9,3,4,13,2,1/CRV:6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.1/rA:40OO1CCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s10;s1s2;s11;s12s14;s13;s12;s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24641.inp" -scrdir="/scratch/" chk=000250143.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 000250143 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 18 4 13 13 4 5 9 19 6 20 7 21 22 8 23 24 8 25 26 27 28 10 11 12 29 14 30 15 17 16 15 31 32 18 33 34 35 36 37 38 39 40 1.4726 1.3752 1.2095 1.542 1.5445 1.5142 1.1217 1.5315 1.1134 1.5332 1.1068 1.1076 1.5324 1.1064 1.1083 1.5347 1.1073 1.1064 1.1077 1.1064 1.3987 1.4059 1.4041 1.0927 1.3959 1.0869 1.4028 1.4944 1.505 1.3975 1.0891 1.0865 1.522 1.1121 1.1133 1.0968 1.0997 1.1006 1.0973 1.0964 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 9 1 1 1 3 3 6 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 10 9 9 12 9 9 14 10 10 15 1 1 2 11 11 15 12 12 14 13 13 13 18 18 33 12 12 12 35 35 36 16 16 16 38 38 39 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 5 9 19 9 19 19 3 6 20 6 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 11 11 12 29 29 14 30 30 15 17 17 2 16 16 15 31 31 14 32 32 18 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.7905 108.9192 113.9509 107.0579 109.3109 109.0124 108.4768 105.706 104.3794 109.0383 112.7329 112.3399 112.0608 111.4585 109.4647 109.6697 110.1296 110.1897 105.7687 110.4402 109.796 109.6269 110.6949 110.6066 105.5646 111.384 109.8906 109.7581 109.7977 109.8987 105.968 111.2283 109.885 109.7378 109.8777 110.0293 105.9469 122.0729 118.4741 119.4432 120.5305 120.2526 119.2057 120.0213 120.1746 119.8041 119.7036 119.6573 120.638 121.9165 108.3938 129.6883 120.5592 119.7531 119.6877 119.7405 120.2584 120.0011 110.9072 110.3588 108.0285 111.0234 110.7864 105.5668 112.7747 110.7874 111.6143 107.3069 107.1068 106.9539 111.7633 111.1284 111.3394 107.6122 107.1197 107.662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 13 13 13 4 4 5 5 5 9 9 9 19 19 19 4 4 4 9 9 9 19 19 19 4 4 5 5 19 19 1 1 1 3 3 3 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 11 11 3 3 10 10 9 9 29 29 9 9 30 30 10 10 17 17 10 10 10 15 15 15 1 1 1 2 2 2 11 11 31 31 13 13 13 33 33 33 34 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 4 4 4 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 18 3 6 20 2 16 1 6 20 1 6 20 1 6 20 7 21 22 7 21 22 7 21 22 10 11 10 11 10 11 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 12 29 12 29 14 30 14 30 15 17 15 17 15 31 15 31 14 32 14 32 35 36 37 35 36 37 18 33 34 18 33 34 12 32 12 32 38 39 40 38 39 40 38 39 40 117.2078 -123.6815 -3.7713 3.8771 -175.7375 169.873 56.4497 -71.3171 -67.7989 178.7779 51.011 52.1373 -61.286 170.9472 -55.9462 -178.027 66.3516 178.9665 56.8857 -58.7357 60.5465 -61.5342 -177.1556 -29.6217 151.5239 92.491 -86.3634 -148.7554 32.3902 -170.6294 67.0285 -48.5108 -56.3989 -178.7409 65.7198 71.5146 -50.8275 -166.3668 56.6419 -65.2617 178.5824 178.338 56.4343 -59.7215 -65.356 172.7404 56.5845 54.8216 -67.0753 176.8094 176.6347 54.7378 -61.3775 -66.719 171.3841 55.2688 -55.5996 66.3015 -177.4181 66.3578 -171.7411 -55.4606 -177.4587 -55.5576 60.7229 -179.177 2.0523 -0.3334 -179.1041 178.8803 -1.1965 -0.005 179.9182 0.5152 -179.8537 179.2987 -1.0702 0.1608 -179.9252 -179.7628 0.1513 -0.3567 179.7085 -179.9841 0.0811 161.5996 -78.103 40.9688 -18.7728 101.5245 -139.4037 -138.5917 -15.1302 99.8178 41.8334 165.2949 -79.757 0.0213 179.9563 -179.8928 0.0422 66.691 -173.0738 -53.0618 -56.3879 63.8473 -176.1407 -173.3503 -53.1151 66.8969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10684 LenP2D= 34452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.59D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00159 0.00433 0.00471 0.00495 0.00528 0.00601 0.00840 0.01521 0.01576 0.01886 0.01950 0.02035 0.02045 0.02077 0.02095 0.02113 0.02138 0.02165 0.02369 0.03767 0.03955 0.03991 0.04109 0.04421 0.04709 0.04775 0.04855 0.04992 0.05140 0.05358 0.05510 0.05609 0.05638 0.05676 0.06111 0.06513 0.07163 0.07259 0.07474 0.07911 0.08063 0.08075 0.08195 0.08664 0.09522 0.10132 0.12025 0.13190 0.13279 0.15009 0.15635 0.15897 0.15960 0.15988 0.15999 0.16002 0.16015 0.16027 0.16035 0.16133 0.16943 0.18520 0.20591 0.21778 0.22028 0.23269 0.23395 0.23652 0.24301 0.24976 0.25156 0.26705 0.27230 0.27915 0.28588 0.28594 0.29469 0.30063 0.30638 0.31279 0.31693 0.31911 0.32296 0.32405 0.32610 0.32780 0.32852 0.32864 0.32909 0.32945 0.32975 0.32989 0.33034 0.33583 0.33630 0.33677 0.33832 0.34028 0.34140 0.34213 0.34648 0.34985 0.35190 0.35266 0.36435 0.41462 0.41831 0.44808 0.45211 0.45920 0.46546 0.48873 0.87462 RFO step: Lambda=-1.17347571D-08. 1 2 0.00121218 0.00000072 0.00000039 0.00000004 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 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 D108 D109 D110 2.83391 2.64337 2.36875 2.91838 2.95260 2.88888 2.09749 2.90490 2.09102 2.92239 2.09050 2.09650 2.92546 2.08990 2.09377 2.92303 2.09695 2.09191 2.09653 2.09085 2.67863 2.67985 2.67981 2.07404 2.66762 2.07359 2.67929 2.87194 2.87380 2.67072 2.07153 2.07286 2.90949 2.08757 2.09498 2.08630 2.09288 2.08791 2.08652 2.08688 2.08447 2.05808 1.89390 1.98955 1.86925 1.94261 1.87698 1.88698 1.88113 1.88239 1.87855 1.96206 1.93935 1.91719 1.95359 1.89923 1.90060 1.93314 1.91555 1.85903 1.92947 1.90954 1.90021 1.93209 1.91769 1.87375 1.94096 1.90769 1.91781 1.90654 1.92434 1.86482 1.93630 1.91055 1.91487 1.90827 1.92949 1.86285 2.12708 2.08852 2.06697 2.12613 2.09275 2.06411 2.10462 2.08466 2.09385 2.06963 2.10148 2.11205 2.15941 1.92172 2.20193 2.09778 2.09313 2.09223 2.10124 2.08761 2.09432 1.97035 1.89322 1.86377 1.95398 1.92841 1.84787 1.94640 1.93983 1.94254 1.87424 1.88749 1.86999 1.94021 1.92669 1.93324 1.89004 1.87538 1.89666 2.16419 -1.99660 0.07103 0.05174 -3.07371 3.07259 1.00048 -1.15631 -1.03524 -3.10736 1.01904 1.05110 -1.02101 3.10539 -0.97741 -3.11973 1.14366 3.10289 0.96057 -1.05923 1.03906 -1.10326 -3.12306 -0.77194 2.40809 1.37714 -1.72601 -2.84824 0.33179 -3.08303 1.06801 -0.97487 -1.01166 3.13938 1.09650 1.15744 -0.97471 -3.01759 0.97557 -1.13085 3.11118 3.09850 0.99208 -1.04907 -1.13687 3.03990 0.99875 0.96762 -1.13986 3.10460 3.08648 0.97900 -1.05972 -1.13010 3.04561 1.00688 -0.95681 1.15202 -3.08527 1.15029 -3.02407 -0.97818 -3.08864 -0.97982 1.06608 -3.10566 0.05777 -0.00205 -3.12180 3.10322 -0.04942 -0.00125 3.12929 0.00246 3.13617 3.12255 -0.02692 0.00409 3.13529 -3.12640 0.00480 0.00043 -3.13552 -3.13323 0.01401 2.81575 -1.37662 0.70624 -0.33392 1.75689 -2.44343 -2.83939 -0.66335 1.32116 0.31882 2.49487 -1.80381 -0.00367 3.13226 -3.13487 0.00105 1.12266 -3.06269 -0.96110 -1.01986 1.07799 -3.10362 -3.07483 -0.97698 1.12460 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00026 -0.00024 0.00013 0.00010 0.00010 0.00008 0.00005 0.00006 0.00013 0.00011 0.00011 0.00002 0.00002 0.00002 0.00008 0.00007 0.00007 0.00002 0.00002 0.00002 0.00004 0.00003 0.00002 0.00008 0.00007 0.00006 0.00010 0.00008 0.00007 -0.00007 -0.00006 -0.00003 -0.00009 -0.00008 -0.00005 -0.00006 -0.00004 -0.00001 0.00005 -0.00004 0.00003 -0.00006 0.00003 -0.00005 0.00006 -0.00003 -0.00010 -0.00014 -0.00001 -0.00005 -0.00007 -0.00006 0.00001 0.00003 0.00009 0.00003 0.00012 0.00007 -0.00106 -0.00110 -0.00108 -0.00109 -0.00113 -0.00112 -0.00065 -0.00074 -0.00072 -0.00076 -0.00086 -0.00084 -0.00001 0.00005 -0.00002 0.00004 -0.00009 -0.00010 -0.00010 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00007 0.00003 0.00005 -0.00009 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00003 -0.00001 0.00008 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00008 0.00000 -0.00014 0.00000 0.00008 0.00008 -0.00002 -0.00004 0.00000 -0.00003 0.00003 -0.00001 0.00005 0.00002 0.00005 0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00002 -0.00007 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00005 0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00006 -0.00004 -0.00001 0.00007 -0.00006 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00007 -0.00006 0.00006 -0.00002 0.00004 0.00006 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00143 0.00144 0.00148 -0.00050 -0.00066 -0.00010 -0.00009 -0.00017 -0.00009 -0.00008 -0.00016 -0.00020 -0.00019 -0.00027 0.00003 0.00001 0.00001 0.00014 0.00013 0.00013 0.00007 0.00005 0.00005 -0.00073 -0.00079 -0.00076 -0.00082 -0.00063 -0.00069 0.00012 0.00010 0.00011 0.00009 0.00007 0.00008 0.00014 0.00011 0.00012 0.00004 0.00005 0.00007 0.00010 0.00010 0.00013 0.00003 0.00004 0.00006 -0.00004 -0.00007 -0.00006 0.00000 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00004 -0.00009 0.00002 -0.00002 0.00011 0.00004 0.00005 -0.00002 -0.00008 -0.00012 -0.00004 -0.00008 -0.00005 -0.00004 0.00001 0.00002 0.00007 0.00005 0.00011 0.00009 -0.00128 -0.00133 -0.00130 -0.00133 -0.00138 -0.00134 0.00000 -0.00013 -0.00006 -0.00017 -0.00029 -0.00022 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00015 0.00014 0.00014 0.00006 0.00005 0.00006 2.83394 2.64330 2.36878 2.91842 2.95252 2.88890 2.09749 2.90492 2.09102 2.92240 2.09050 2.09651 2.92544 2.08991 2.09377 2.92302 2.09696 2.09191 2.09653 2.09085 2.67864 2.67983 2.67979 2.07405 2.66766 2.07359 2.67932 2.87193 2.87387 2.67070 2.07153 2.07287 2.90948 2.08758 2.09495 2.08631 2.09288 2.08790 2.08652 2.08689 2.08448 2.05800 1.89391 1.98942 1.86924 1.94269 1.87706 1.88696 1.88109 1.88239 1.87852 1.96210 1.93934 1.91724 1.95361 1.89928 1.90061 1.93311 1.91552 1.85900 1.92950 1.90955 1.90014 1.93209 1.91770 1.87377 1.94097 1.90766 1.91782 1.90656 1.92436 1.86482 1.93628 1.91057 1.91485 1.90829 1.92949 1.86285 2.12704 2.08856 2.06697 2.12615 2.09270 2.06414 2.10460 2.08470 2.09382 2.06961 2.10153 2.11201 2.15940 1.92179 2.20187 2.09778 2.09310 2.09225 2.10125 2.08759 2.09433 1.97028 1.89316 1.86383 1.95396 1.92845 1.84792 1.94640 1.93982 1.94258 1.87421 1.88748 1.87001 1.94020 1.92671 1.93325 1.89003 1.87538 1.89664 2.16562 -1.99516 0.07251 0.05124 -3.07437 3.07249 1.00039 -1.15648 -1.03533 -3.10744 1.01888 1.05091 -1.02119 3.10512 -0.97738 -3.11971 1.14367 3.10303 0.96070 -1.05910 1.03913 -1.10321 -3.12301 -0.77267 2.40730 1.37638 -1.72683 -2.84887 0.33110 -3.08291 1.06810 -0.97476 -1.01157 3.13944 1.09658 1.15757 -0.97460 -3.01747 0.97561 -1.13080 3.11125 3.09860 0.99219 -1.04894 -1.13684 3.03993 0.99881 0.96758 -1.13992 3.10454 3.08648 0.97898 -1.05975 -1.13008 3.04560 1.00688 -0.95682 1.15203 -3.08525 1.15025 -3.02409 -0.97818 -3.08867 -0.97982 1.06609 -3.10570 0.05769 -0.00203 -3.12182 3.10333 -0.04937 -0.00120 3.12928 0.00238 3.13605 3.12252 -0.02700 0.00404 3.13525 -3.12639 0.00483 0.00050 -3.13547 -3.13312 0.01410 2.81447 -1.37796 0.70494 -0.33525 1.75551 -2.44477 -2.83940 -0.66347 1.32110 0.31866 2.49458 -1.80403 -0.00367 3.13227 -3.13489 0.00105 1.12265 -3.06269 -0.96111 -1.01971 1.07813 -3.10347 -3.07477 -0.97693 1.12466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.006283 0.001212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.063504e-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 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 18 4 13 13 4 5 9 19 6 20 7 21 22 8 23 24 8 25 26 27 28 10 11 12 29 14 30 15 17 16 15 31 32 18 33 34 35 36 37 38 39 40 1.4996 1.3988 1.2535 1.5443 1.5625 1.5287 1.1099 1.5372 1.1065 1.5465 1.1062 1.1094 1.5481 1.1059 1.108 1.5468 1.1097 1.107 1.1094 1.1064 1.4175 1.4181 1.4181 1.0975 1.4116 1.0973 1.4178 1.5198 1.5207 1.4133 1.0962 1.0969 1.5396 1.1047 1.1086 1.104 1.1075 1.1049 1.1041 1.1043 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 5 5 9 1 1 1 3 3 6 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 10 9 9 12 9 9 14 10 10 15 1 1 2 11 11 15 12 12 14 13 13 13 18 18 33 12 12 12 35 35 36 16 16 16 38 38 39 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 5 9 19 9 19 19 3 6 20 6 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 11 11 12 29 29 14 30 30 15 17 17 2 16 16 15 31 31 14 32 32 18 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 117.9191 108.5126 113.993 107.1 111.3032 107.5432 108.1159 107.7809 107.8532 107.6331 112.418 111.1167 109.847 111.9322 108.8177 108.8963 110.7608 109.7531 106.5146 110.5502 109.4084 108.8738 110.7007 109.8755 107.3581 111.209 109.3026 109.8826 109.2368 110.2568 106.8465 110.9416 109.4666 109.7141 109.336 110.5516 106.7333 121.8726 119.6634 118.4284 121.8181 119.9055 118.265 120.5856 119.4424 119.969 118.5813 120.4058 121.0113 123.7251 110.1065 126.1611 120.1938 119.9274 119.8761 120.3923 119.6115 119.9954 112.8927 108.4737 106.786 111.9549 110.4895 105.8749 111.5204 111.1441 111.2991 107.3862 108.145 107.1427 111.1658 110.3913 110.7667 108.2916 107.4515 108.6704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 13 13 13 4 4 5 5 5 9 9 9 19 19 19 4 4 4 9 9 9 19 19 19 4 4 5 5 19 19 1 1 1 3 3 3 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 11 11 3 3 10 10 9 9 29 29 9 9 30 30 10 10 17 17 10 10 10 15 15 15 1 1 1 2 2 2 11 11 31 31 13 13 13 33 33 33 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 4 4 4 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 3 6 20 2 16 1 6 20 1 6 20 1 6 20 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|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 1.13236 0.85927 0.94697 0.90551 1.21771 1.01182 1.20859 0.43695 0.16859 0.38266 1.13243 0.85924 0.96959 0.84117 1.05494 1.28657 1.07776 0.35912 0.44003 0.21930 1.17428 0.81395 0.71931 0.65133 0.86807 0.87528 0.89931 0.04446 0.02660 0.17083 1.17443 0.81392 0.74129 0.58551 0.87660 0.74365 0.93059 0.06148 0.00831 0.14279 1.17429 0.81414 0.72313 0.63660 0.89407 0.84921 0.91938 0.15248 0.06843 0.22701 1.17426 0.81416 0.72309 0.63268 0.88457 0.86485 0.92591 0.16205 0.06885 0.21512 1.17427 0.81424 0.72253 0.62846 0.87003 0.89601 0.89965 0.08097 0.14911 0.16929 1.17427 0.81426 0.72263 0.61928 0.88903 0.87807 0.89945 0.10932 0.12252 0.16953 1.17436 0.81383 0.75588 0.39442 0.85187 0.83509 0.91370 -0.01665 0.00172 -0.27355 1.17430 0.81382 0.74665 0.57895 0.88058 0.84584 0.92066 0.16584 0.17987 0.23523 1.17433 0.81402 0.74957 0.54601 0.87145 0.85230 0.91620 0.14134 0.20871 0.19264 1.17438 0.81394 0.75812 0.37429 0.86140 0.83509 0.89689 -0.05888 0.02146 -0.10991 1.17459 0.81394 0.81199 0.20674 0.76158 0.85095 0.85717 0.11171 0.02978 0.06723 1.17438 0.81409 0.75478 0.51180 0.86668 0.83803 0.91832 0.13165 0.10934 0.10766 1.17435 0.81403 0.75069 0.55018 0.87312 0.85574 0.90408 0.20776 0.23187 0.09003 1.17421 0.81423 0.72528 0.64403 0.90292 0.89057 0.90280 0.15174 0.13422 0.15771 1.17416 0.81428 0.72386 0.72790 0.93547 0.91476 0.90114 0.24702 0.21404 0.18896 1.17421 0.81441 0.72566 0.67504 0.90066 0.90826 0.91532 0.18420 0.20318 0.18742 0.50876 0.27080 0.50930 0.23791 0.51504 0.26134 0.51341 0.27175 0.51388 0.27273 0.51126 0.27143 0.51406 0.29201 0.51506 0.27778 0.51400 0.28528 0.51521 0.27864 0.51634 0.22364 0.52156 0.23867 0.52057 0.25631 0.52107 0.23990 0.50648 0.25026 0.50433 0.25780 0.51420 0.26554 0.51075 0.25559 0.51011 0.24702 0.51329 0.26553 0.51422 0.26158 0.50980 0.24838 -0.4281 -0.8926 1.1366 1.5073 -104.8494 -101.0876 -108.6501 2.3156 -1.6317 1.4602 0.0129 3.7747 -3.7877 2.3156 -1.6317 1.4602 8.7318 23.7407 14.0634 -1.4163 28.1549 5.7211 21.1141 -2.2260 3.4127 -7.1532 -2995.5488 -2954.8072 -759.7921 -65.2763 -89.4338 -124.3472 166.5691 -112.5750 164.4759 -947.0921 -612.5764 -634.7577 65.7326 -57.2177 -26.9573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,7,8,14,15,11,5,6,10,12,9,3,4,13,2,1/CRV:6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.1/rA:40OO1CCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s10;s1s2;s11;s12s14;s13;s12;s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339855 0.000000 2.459346 3.967435 0.000000 1.499640 2.811823 1.544339 0.000000 3.833759 5.002638 1.562451 2.521612 0.000000 2.454672 3.797772 2.560989 1.537207 2.973290 0.000000 4.316794 5.628955 2.576393 2.961782 1.546462 2.549686 0.000000 3.837135 4.879477 3.011733 2.535801 2.552430 1.548088 1.546801 0.000000 2.973076 4.009592 1.528730 2.577205 2.552218 3.938467 3.928774 4.442502 0.000000 3.428463 3.543862 2.575782 3.073385 3.314627 4.557226 4.727010 5.019498 1.417469 0.000000 3.881958 5.153924 2.548311 3.776681 3.467287 5.013152 4.794179 5.536969 1.418116 2.436015 0.000000 4.565656 4.405297 3.885737 4.447169 4.575707 5.954349 6.055856 6.430143 2.477855 1.418096 2.840546 0.000000 1.398813 1.253490 3.552463 2.483948 4.852818 3.472440 5.443714 4.800491 3.664421 3.601632 4.612319 4.504415 0.000000 4.907566 5.782445 3.851878 4.951236 4.673652 6.301918 6.095928 6.833540 2.457846 2.811373 1.411646 2.456642 5.345172 0.000000 5.190959 5.464821 4.372118 5.220554 5.126772 6.697007 6.631779 7.212710 2.844003 2.438232 2.448849 1.417819 5.297769 1.413286 0.000000 2.394138 2.476589 4.663691 3.802014 6.110359 4.665901 6.705241 6.112532 4.588083 4.605919 5.190360 5.219987 1.520747 5.740007 5.751363 0.000000 5.523403 4.705633 5.123697 5.409281 5.675770 6.889913 7.103867 7.315599 3.864985 2.549951 4.360250 1.519767 5.133153 3.854924 2.557380 5.834533 0.000000 3.749317 2.912975 6.025024 5.018747 7.388995 5.801874 7.964081 7.209325 5.880137 5.621698 6.541178 6.064465 2.550447 6.927708 6.706467 1.539634 6.340287 0.000000 2.661325 4.638571 1.109942 2.150581 2.172259 2.757886 2.786073 3.336182 2.150395 3.445242 2.609103 4.619188 3.958125 4.013733 4.830541 4.815625 5.972557 6.289235 0.000000 2.116276 2.294655 2.200148 1.106519 2.824526 2.177696 3.392868 2.829466 2.842870 2.811460 4.213885 4.156538 2.497706 5.205179 5.181968 3.993626 4.852010 4.965749 3.086996 0.000000 4.634448 5.897622 2.186343 3.480435 1.106247 3.978463 2.197305 3.517232 2.745858 3.625211 3.250459 4.670408 5.681524 4.367662 4.967737 6.832201 5.860823 8.167956 2.509467 3.827916 0.000000 4.172426 4.802174 2.189708 2.791220 1.109420 3.387315 2.186789 2.838828 2.793347 3.057879 3.905064 4.276296 4.930756 4.909058 5.061352 6.306377 5.138818 7.436629 3.087716 2.639943 1.775481 0.000000 2.698392 3.553133 3.510375 2.171619 3.974791 1.105930 3.514414 2.197737 4.741973 5.153160 5.878114 6.513629 3.360282 7.095909 7.366751 4.508046 7.288631 5.419995 3.761791 2.480412 5.023164 4.208863 0.000000 2.646616 4.476397 2.818371 2.166222 3.380168 1.107974 2.833210 2.188714 4.226255 5.099560 5.048486 6.450945 3.864349 6.399267 6.998018 4.785590 7.533257 6.039979 2.556119 3.083302 4.207101 4.064006 1.783769 0.000000 4.505740 6.182124 2.852868 3.387113 2.181144 2.833919 1.109658 2.180588 4.238772 5.278546 4.844878 6.570083 5.783502 6.211162 6.955870 6.879224 7.757622 8.233423 2.608721 4.082584 2.509307 3.098171 3.847257 2.666956 0.000000 5.373246 6.493645 3.533171 3.961039 2.186642 3.512123 1.106992 2.191738 4.732908 5.412567 5.562540 6.676456 6.432689 6.787085 7.270663 7.747597 7.635918 8.962339 3.801011 4.211639 2.537700 2.505467 4.360859 3.848244 1.780103 0.000000 4.191187 4.684969 3.435389 2.819046 2.840021 2.184529 2.181709 1.109437 4.663504 4.934488 5.905586 6.309496 4.893980 7.089960 7.261714 6.325575 6.991933 7.267102 4.038713 2.661448 3.850469 2.676529 2.507465 3.100712 3.093425 2.498210 0.000000 4.633305 5.717843 4.010325 3.494177 3.515372 2.185486 2.195082 1.106432 5.488189 6.118821 6.509822 7.531198 5.601320 7.843869 8.286863 6.830152 8.415285 7.884639 4.147069 3.834360 4.364644 3.853766 2.539203 2.508234 2.500453 2.546898 1.778169 0.000000 3.350557 2.937120 2.794241 2.811912 3.344813 4.214539 4.587761 4.610333 2.182906 1.097535 3.435316 2.165561 3.332755 3.908713 3.425692 4.561286 2.728968 5.414220 3.821451 2.177153 3.909968 2.831868 4.650861 4.957096 5.308786 5.223061 4.321296 5.703019 0.000000 4.137743 5.796931 2.740115 4.056436 3.599617 5.047264 4.699506 5.558775 2.178280 3.431926 1.097297 3.937786 5.090871 2.178153 3.442348 5.571864 5.457506 7.022061 2.350314 4.719209 3.257612 4.297113 5.985645 4.855668 4.499689 5.485754 6.111541 6.419904 4.345403 0.000000 5.757010 6.769472 4.724123 5.887279 5.511543 7.167331 6.873009 7.705137 3.448998 3.907566 2.176804 3.447968 6.236635 1.096208 2.177728 6.461219 4.733374 7.654776 4.694771 6.232937 5.069553 5.844279 7.993168 7.144356 6.859585 7.544363 8.041525 8.672104 5.004866 2.506685 0.000000 6.182727 6.284266 5.468982 6.286686 6.184984 7.777117 7.702962 8.295543 3.940892 3.434474 3.441931 2.179529 6.164968 2.179593 1.096911 6.479870 2.764960 7.297587 5.904306 6.198591 5.969683 6.070111 8.416763 8.079382 8.028033 8.304999 8.308766 9.374460 4.331736 4.346816 2.507716 0.000000 2.486899 3.260178 4.825693 3.965333 6.285163 4.541001 6.688634 6.068267 4.990046 5.282340 5.490214 6.009410 2.144218 6.187928 6.421625 1.104693 6.777403 2.205133 4.747735 4.399154 6.999336 6.643460 4.367102 4.425606 6.704542 7.769013 6.444866 6.656642 5.295132 5.661590 6.823467 7.197134 0.000000 2.748410 3.050569 4.628681 4.115137 6.142131 5.189881 6.931979 6.573665 4.239991 4.273298 4.591902 4.661168 2.124967 4.950803 4.980370 1.108616 5.359782 2.189618 4.732274 4.357280 6.714268 6.371580 5.236858 5.250787 7.062118 7.974884 6.824251 7.374489 4.470233 5.006068 5.583432 5.630836 1.766173 0.000000 6.283160 5.465486 6.008732 6.336859 6.647428 7.847313 8.105325 8.349992 4.644296 3.451603 4.881291 2.181639 5.815040 4.089601 2.687656 6.286554 1.104024 6.684982 6.765491 5.845903 6.753947 6.175894 8.237875 8.427413 8.699339 8.659088 8.067417 9.450535 3.768761 5.958077 4.783564 2.455326 7.250564 5.680281 0.000000 6.187864 5.347413 5.466581 5.826391 5.719157 7.226822 7.137916 7.427743 4.309276 3.004829 4.866099 2.179570 5.890615 4.410439 3.166882 6.751118 1.107502 7.266794 6.390983 5.180059 5.839349 5.030785 7.658539 7.945457 7.879387 7.518322 6.998207 8.519036 3.032722 5.944625 5.273996 3.331148 7.673940 6.353415 1.782175 0.000000 5.190288 3.956362 5.202489 5.163496 5.838012 6.601000 7.145112 7.119819 4.138895 2.757390 4.869247 2.179517 4.569799 4.574663 3.388739 5.293039 1.104873 5.607569 6.101918 4.476245 6.217809 5.252501 6.840064 7.318230 7.851904 7.722151 6.720406 8.191887 2.566600 5.944934 5.513576 3.694083 6.303710 4.971755 1.788677 1.780070 0.000000 4.013784 3.053605 6.381729 5.173832 7.648085 5.704476 8.037934 7.095815 6.462178 6.226299 7.257152 6.820861 2.858873 7.776177 7.575512 2.194813 7.060217 1.104140 6.658350 5.078429 8.522106 7.673439 5.127227 5.977849 8.330852 9.008810 7.113212 7.658060 5.866130 7.696788 8.552146 8.227028 2.556197 3.111971 7.499218 7.905987 6.248911 0.000000 4.562085 3.987797 6.829675 5.931386 8.263659 6.701101 8.857058 8.156355 6.603669 6.409044 7.085008 6.716594 3.500823 7.366213 7.190194 2.185146 7.004391 1.104332 6.980643 5.975002 8.981338 8.378888 6.348859 6.815891 9.041271 9.885737 8.285467 8.807114 6.324409 7.505677 7.975079 7.685670 2.565410 2.508888 7.209442 7.995113 6.331608 1.789988 0.000000 4.129217 2.732052 6.170394 5.219094 7.457023 6.167891 8.169104 7.457394 5.841726 5.323150 6.560897 5.604847 2.780964 6.796418 6.354435 2.188953 5.641745 1.103054 6.597946 4.955819 8.220261 7.354887 5.819722 6.561398 8.559352 9.109499 7.372968 8.218549 5.045480 7.193598 7.574388 6.860671 3.117480 2.567993 5.936724 6.552894 4.821983 1.779428 1.793372 0.000000 0.4043736 0.3632984 0.2313405 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10647 LenP2D= 34204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.23D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 222 222 222 222 222 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -771.923281752220 -771.990731475007 -0.067449722787 -772.213547404832 -0.222815929825 -771.121209352098 1.092338052734 -772.209149242382 -1.087939890283 -772.335869532155 -0.126720289773 -772.337130140457 -0.001260608302 -772.337418404722 -0.000288264265 -772.337448994219 -0.000030589497 -772.337453986993 -0.000004992774 -772.337546445284 -0.000092458291 -772.337547156147 -0.000000710863 -772.337546932586 0.000000223561 -772.337547264371 -0.000000331785 -772.337547286926 -0.000000022555 -772.337547287732 -0.000000000805 -772.337547287836 -0.000000000105 -772.337547287834 0.000000000002 -772.337547288 18 7.691219659359e+02 -4.519809057049e+03 1.617630975078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68421128e-01 -3.51171026e-01 4.47172391e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002576192 -0.003029197 0.014569113 0.016827608 0.013049565 -0.065894861 -0.002851185 -0.003156584 0.000369435 -0.001761778 -0.003940230 0.005700733 0.004565261 -0.006195437 0.003600135 -0.003350715 -0.001884890 -0.004065187 0.002177977 -0.008455351 -0.000387266 -0.005303465 -0.007922965 -0.002194526 -0.009644951 -0.003836236 0.005980270 -0.000096016 -0.000976996 -0.003512731 0.000345895 -0.000913618 0.001581040 0.001768306 0.004024601 -0.004442752 -0.015839644 -0.003648873 0.054825408 0.007261505 0.000031134 0.010209970 0.001862864 0.002153744 -0.000522726 -0.000266267 0.006500725 0.010015650 -0.000356470 0.006257457 -0.010453644 -0.003807575 0.009533295 -0.005909135 0.001777390 -0.001495027 -0.007345975 -0.002374228 -0.003727961 0.004762945 0.000240314 0.000953145 0.000212252 -0.000828299 0.000810408 -0.001396356 0.000779831 0.000957143 -0.001367082 0.003563643 0.000372264 0.000808332 -0.000920036 0.001454595 0.001402120 0.000270278 -0.000803767 -0.000499978 0.001529293 0.000586426 -0.000822493 -0.000590644 -0.000389121 -0.000067476 0.000759342 0.001642451 -0.001426444 -0.002306537 -0.003510320 0.005648033 0.002898476 0.000817646 0.004239520 0.004472179 0.004972938 -0.000998810 0.003666641 -0.000784857 -0.006167120 -0.001574032 -0.001221283 -0.003078392 0.003626751 0.003158636 0.001837179 0.002450559 -0.002147548 -0.004366619 -0.002959370 -0.000163460 -0.001428527 -0.003705219 -0.003454226 -0.000625061 -0.001753149 0.004008939 0.003109487 0.002021656 0.000372833 -0.001898463 0.065894861 0.009078471 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -772.348886644026 -772.348900391855 -0.000013747828 -772.348900285070 0.000000106785 -772.348900425943 -0.000000140873 -772.348900440586 -0.000000014643 -772.348900442371 -0.000000001785 -772.348900442445 -0.000000000075 -772.348900442456 -0.000000000011 -772.348900442 8 7.683256535329e+02 -4.478636342169e+03 1.597523483941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.793066 -18.751881 -10.019367 -9.951149 -9.908659 -9.908170 -9.907690 -9.906779 -9.899026 -9.896674 -9.896057 -9.895932 -9.895120 -9.895019 -9.894543 -9.891930 -9.885264 -9.883882 -0.994966 -0.920134 -0.778141 -0.756727 -0.708422 -0.703028 -0.683408 -0.672829 -0.648220 -0.612111 -0.594954 -0.562220 -0.550051 -0.532160 -0.508036 -0.499745 -0.491801 -0.450994 -0.438165 -0.422088 -0.420107 -0.411478 -0.399850 -0.387434 -0.386011 -0.382138 -0.371795 -0.364292 -0.362544 -0.354206 -0.345106 -0.342537 -0.337890 -0.330866 -0.325028 -0.315382 -0.307322 -0.305888 -0.298206 -0.297455 -0.290242 -0.287855 -0.277488 -0.274080 -0.270621 -0.240364 -0.220472 -0.213003 -0.206950 -0.036039 -0.031028 -0.026608 0.054897 0.087843 0.092209 0.094703 0.101909 0.104572 0.105235 0.108731 0.116889 0.123039 0.126573 0.132975 0.137400 0.141724 0.150943 0.162981 0.165104 0.166580 0.167553 0.171652 0.176766 0.178904 0.181488 0.183559 0.191715 0.194122 0.196889 0.197663 0.197989 0.208638 0.209536 0.216946 0.230013 0.233287 0.244349 0.245739 0.249233 0.251801 0.265739 0.272897 0.274130 0.281229 0.286529 0.290414 0.298712 0.309419 0.316128 0.323427 0.326264 0.330523 0.343217 0.348820 0.358470 0.366159 0.366887 0.375667 0.379916 0.389999 0.398806 0.404486 0.410803 0.414374 0.417620 0.421721 0.425860 0.434693 0.443689 0.456212 0.460789 0.467485 0.481610 0.488324 0.503119 0.519742 0.522701 0.531670 0.537000 0.549000 0.574779 0.603897 0.621185 0.627619 0.641129 0.659323 0.662234 0.673685 0.687728 0.691621 0.720255 0.758081 0.775971 0.805380 0.814637 0.835517 0.861212 0.875750 0.893941 0.899048 0.906914 0.914242 0.927774 0.944006 0.963189 0.965871 0.975527 0.988626 0.999491 1.050489 1.058790 1.067520 1.079838 1.083817 1.089097 1.090461 1.105203 1.112615 1.115801 1.123312 1.150174 1.158079 1.170263 1.181857 1.189081 1.218537 1.228164 1.266069 1.278066 1.309253 1.365671 1.391912 1.403487 1.435290 1.475045 1.533365 1.711901 1.796369 22.342710 22.395332 22.499168 22.561301 22.572767 22.576098 22.586461 22.627151 22.642399 22.650907 22.674013 22.676608 22.685934 22.716959 22.733599 22.805392 41.551308 41.562695 29.115290 29.117012 15.957743 15.958470 15.956067 15.956513 15.956440 15.954745 15.955673 15.958466 15.957540 15.956662 15.955070 15.954633 15.958139 15.953176 15.955951 15.957714 2.480525 2.796094 1.448106 1.409427 1.454667 1.470330 1.514742 1.498192 1.578827 1.468871 1.543972 1.446153 1.470165 1.385683 1.468026 1.184550 1.708317 1.037572 1.401590 1.235874 1.165600 1.169282 1.246011 1.490619 1.393754 1.336121 1.200349 1.005001 1.261147 1.264290 1.284019 1.308907 1.331449 1.226318 1.358090 1.267066 1.147350 1.326336 1.213111 1.234507 1.530328 1.284339 1.631607 1.334602 1.630468 2.190958 2.393224 1.186359 1.214629 2.241409 1.384727 1.448190 1.954164 1.241844 1.193598 1.448979 1.109599 1.067737 1.240459 1.163253 1.119617 1.216131 1.267131 1.213404 1.248780 1.113332 1.091675 1.263505 1.190359 1.432265 1.269172 1.250414 1.271000 1.240061 1.089173 1.307288 1.267184 1.245611 1.345372 1.492573 1.218535 1.339487 1.300990 1.296193 1.309240 1.361291 1.540958 1.210308 1.428491 1.339640 1.260898 1.418714 1.372487 1.439254 1.482327 1.542186 1.400887 1.695594 1.411311 1.475937 1.475399 1.532893 1.722493 1.429987 1.981723 1.613727 1.711292 1.892403 2.127394 1.827712 1.860686 1.743846 1.994238 1.963042 1.953998 2.172578 2.233321 2.165014 2.160681 2.172176 1.980162 2.219781 2.132975 2.056435 2.851091 2.063029 2.073936 2.369808 2.113284 2.234826 1.931640 2.153003 2.121932 2.397696 3.159949 2.082399 2.375311 2.182993 2.106646 1.917943 1.870747 2.451004 2.411990 2.327180 2.515253 2.376673 2.757518 2.764497 3.013156 2.934266 2.872230 2.869878 2.959702 3.002004 3.045036 3.009237 2.995958 3.054328 2.947248 2.991040 2.848220 2.693352 2.617875 2.614205 2.762813 2.619626 2.604227 2.755620 2.688576 2.741096 2.718705 2.824289 2.708619 2.737041 2.790074 2.731628 2.877460 2.668330 2.761933 2.816308 2.888070 2.815034 2.750001 2.949279 3.075379 3.053647 5.205783 5.220510 57.410556 57.405288 57.418289 57.410806 57.411759 57.405349 57.412531 57.402890 57.394008 57.379228 57.365765 57.389071 57.392731 57.394216 57.399023 57.384676 105.846816 105.840656 7.683256535329D+02 PT4908.600S 2018-02-10T20:31:58.000+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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.270421 -0.240132 -0.243433 -0.078570 -0.458737 -0.465541 -0.404565 -0.398365 0.549316 -0.541745 -0.466562 0.433212 0.314324 -0.226714 -0.451853 -0.497705 -0.841569 -0.688345 0.220432 0.252790 0.223617 0.214848 0.213394 0.217305 0.193930 0.207159 0.200722 0.206150 0.260020 0.239774 0.223118 0.239027 0.243266 0.237864 0.220260 0.233660 0.242866 0.221175 0.224208 0.241819 0.00000 -9.90817 -9.90769 -9.90678 -9.89903 -9.89667 -9.89606 -9.89593 -9.89512 -9.89502 -9.89454 -9.89193 -9.88526 -9.88388 -0.99497 -0.92013 -0.77814 -0.75673 -0.70842 -0.70303 -0.68341 -0.67283 -0.64822 -0.61211 -0.59495 -0.56222 -0.55005 -0.53216 -0.50804 -0.49975 -0.49180 -0.45099 -0.43817 -0.42209 -0.42011 -0.41148 -0.39985 -0.38743 -0.38601 -0.38214 -0.37179 -0.36429 -0.36254 -0.35421 -0.34511 -0.34254 -0.33789 -0.33087 -0.32503 -0.31538 -0.30732 -0.30589 -0.29821 -0.29746 -0.29024 -0.28786 -0.27749 -0.27408 -0.27062 -0.24036 -0.22047 -0.21300 -0.20695 -0.03604 -0.03103 -0.02661 0.05490 0.08784 0.09221 0.09470 0.10191 0.10457 0.10523 0.10873 0.11689 0.12304 0.12657 0.13297 0.13740 0.14172 0.15094 0.16298 0.16510 0.16658 0.16755 0.17165 0.17677 0.17890 0.18149 0.18356 0.19172 0.19412 0.19689 0.19766 0.19799 0.20864 0.20954 0.21695 0.23001 0.23329 0.24435 0.24574 0.24923 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0.00986 -0.00792 0.01461 -0.01124 -0.00604 -0.00038 0.01521 -0.00482 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|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 1.13241 0.85925 0.94761 0.92092 1.21680 1.01071 1.18642 0.43609 0.19856 0.37499 1.13252 0.85916 0.97369 0.86359 1.05105 1.27605 1.05154 0.38979 0.44750 0.22300 1.17429 0.81395 0.71897 0.66092 0.85935 0.86716 0.90854 0.04862 0.03530 0.17491 1.17446 0.81393 0.74138 0.58375 0.87255 0.73659 0.92946 0.05162 -0.00056 0.13038 1.17432 0.81416 0.72328 0.64155 0.89417 0.84326 0.91297 0.15984 0.07134 0.21039 1.17428 0.81417 0.72396 0.63305 0.88830 0.85809 0.92110 0.16406 0.06807 0.20475 1.17430 0.81425 0.72236 0.63412 0.86232 0.88956 0.90369 0.07506 0.14247 0.17888 1.17430 0.81427 0.72273 0.62835 0.88091 0.87442 0.89960 0.10125 0.12434 0.17199 1.17441 0.81389 0.75513 0.41147 0.83299 0.83257 0.91354 0.01334 0.00298 -0.30697 1.17434 0.81388 0.74592 0.58907 0.85900 0.84522 0.92159 0.17493 0.18451 0.22756 1.17438 0.81403 0.74988 0.56741 0.85149 0.84729 0.91859 0.16672 0.19684 0.18680 1.17443 0.81399 0.75690 0.39972 0.84063 0.83216 0.89653 -0.02070 0.00882 -0.12784 1.17470 0.81397 0.81181 0.24112 0.73088 0.84117 0.84738 0.13662 0.03609 0.05384 1.17441 0.81412 0.75460 0.52078 0.84593 0.83667 0.92217 0.14030 0.11655 0.09505 1.17440 0.81406 0.75067 0.56353 0.85324 0.85371 0.90417 0.21459 0.22966 0.07162 1.17424 0.81422 0.72575 0.64510 0.91711 0.86662 0.90268 0.17908 0.11070 0.15930 1.17419 0.81431 0.72287 0.73551 0.92929 0.91264 0.88940 0.24131 0.21974 0.18495 1.17424 0.81442 0.72505 0.68127 0.91455 0.88768 0.90600 0.21168 0.18194 0.16910 0.51429 0.27497 0.51169 0.25105 0.51420 0.26501 0.51311 0.27785 0.51319 0.27061 0.51180 0.27966 0.51313 0.29411 0.51422 0.27990 0.51300 0.28794 0.51456 0.27885 0.51573 0.24195 0.51677 0.25072 0.51672 0.26249 0.51653 0.25233 0.50841 0.25319 0.50554 0.24748 0.51098 0.26915 0.50753 0.25981 0.50864 0.25371 0.50997 0.26928 0.51088 0.27443 0.50837 0.25456 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.283766 -0.267887 -0.262018 -0.033571 -0.445267 -0.449833 -0.396990 -0.392164 0.556658 -0.536028 -0.473439 0.425359 0.312432 -0.220584 -0.429637 -0.494786 -0.824224 -0.665936 0.210745 0.237260 0.220789 0.209040 0.216203 0.208539 0.192763 0.205877 0.199052 0.206585 0.242320 0.232512 0.220790 0.231137 0.238402 0.246980 0.219871 0.232665 0.237653 0.220750 0.214686 0.237064 0.00000 4.71621665e-02 -3.89357491e-01 4.93941378e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1199 -0.9896 1.2555 1.6031 -106.2092 -99.7562 -108.9045 3.5412 -3.4550 1.6849 -1.2526 5.2004 -3.9479 3.5412 -3.4550 1.6849 16.0634 21.4146 11.5503 2.5802 28.0427 6.4584 29.2010 0.1735 1.7130 -7.3017 -3009.5893 -3099.2952 -793.7768 -68.1945 -96.8577 -115.6431 139.8518 -98.1694 139.9639 -965.6354 -630.6846 -662.8803 66.2044 -50.6504 -19.0317 0 -772.3489004 6.372E-9 6.918E-6 -0.9312441,3.8664054,-2.9351613,2.6327906,-2.5686766,1.2526718 C01 [X(C16H22O2)] 0.0471622 -0.3893575 0.4939414 @ 0.000002479 -0.000006385 0.000010749 -0.000008088 -0.000000510 -0.000009051 0.000014178 -0.000026257 -0.000000945 -0.000006710 0.000010886 -0.000010700 -0.000010159 0.000020820 0.000007892 -0.000004398 -0.000013429 -0.000002671 -0.000004237 -0.000006858 -0.000002966 -0.000007701 0.000005138 -0.000000737 0.000006549 0.000001464 -0.000015853 0.000000366 0.000007288 0.000007794 -0.000007387 -0.000008979 -0.000003097 -0.000004484 -0.000006586 -0.000006156 0.000010549 0.000011125 0.000003264 0.000006832 0.000003267 -0.000007535 0.000007249 -0.000014211 0.000005645 0.000014145 0.000020712 0.000018576 -0.000005105 -0.000000283 -0.000001061 -0.000003326 -0.000007000 0.000004303 -0.000003263 0.000003327 0.000002679 0.000005059 0.000006000 0.000000981 -0.000001972 -0.000004577 -0.000005218 -0.000002997 -0.000002257 -0.000004775 -0.000001645 0.000003309 0.000002395 0.000002565 0.000004293 0.000004578 -0.000001687 0.000001075 -0.000000864 -0.000003674 0.000002723 -0.000002562 -0.000003032 0.000001641 0.000000204 -0.000006014 0.000005297 0.000000558 -0.000004587 -0.000001202 0.000000770 0.000004212 -0.000001287 -0.000000809 0.000002378 -0.000006111 -0.000003103 0.000002529 -0.000002660 -0.000004750 -0.000007154 -0.000004824 0.000000800 -0.000000417 -0.000001180 -0.000002816 -0.000002548 0.000000505 -0.000000753 0.000006576 -0.000000265 0.000001485 0.000003418 -0.000007864 -0.000001660 0.000000776 0.000005927 0.000005936 0.000006661 0.000002187 0.000005514 0.000004062 0.000005739 0.000003959 224.1699999999999 AuxInfo=1/0/N:18,17,16,7,8,14,15,11,5,6,10,12,9,3,4,13,2,1/CRV:6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.1/rA:40OO1CCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s10;s1s2;s11;s12s14;s13;s12;s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000250143 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,16,7,8,14,15,11,5,6,10,12,9,3,4,13,2,1/CRV:6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.1/rA:40OO1CCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s10;s1s2;s11;s12s14;s13;s12;s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25525.inp" -scrdir="/scratch/" chk=000250143-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 000250143 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000281 0.000062 0.109935 0.027389 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.901024e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1340.4382995729 224 520 224 67 67 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 40 40 40 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 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,7,8,14,15,11,5,6,10,12,9,3,4,13,2,1/CRV:6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.1/rA:40OO1CCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s10;s1s2;s11;s12s14;s13;s12;s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339855 0.000000 2.459346 3.967435 0.000000 1.499640 2.811823 1.544339 0.000000 3.833759 5.002638 1.562452 2.521612 0.000000 2.454672 3.797772 2.560990 1.537207 2.973290 0.000000 4.316793 5.628955 2.576393 2.961782 1.546461 2.549685 0.000000 3.837136 4.879477 3.011734 2.535801 2.552430 1.548088 1.546801 0.000000 2.973077 4.009592 1.528730 2.577206 2.552219 3.938467 3.928774 4.442502 0.000000 3.428463 3.543862 2.575782 3.073385 3.314628 4.557227 4.727010 5.019500 1.417469 0.000000 3.881958 5.153923 2.548311 3.776680 3.467288 5.013152 4.794178 5.536969 1.418116 2.436014 0.000000 4.565656 4.405297 3.885738 4.447169 4.575708 5.954350 6.055856 6.430144 2.477856 1.418096 2.840547 0.000000 1.398813 1.253490 3.552462 2.483948 4.852818 3.472440 5.443714 4.800492 3.664420 3.601632 4.612319 4.504415 0.000000 4.907566 5.782445 3.851878 4.951236 4.673652 6.301918 6.095927 6.833540 2.457846 2.811372 1.411646 2.456642 5.345172 0.000000 5.190959 5.464821 4.372117 5.220554 5.126772 6.697007 6.631779 7.212711 2.844003 2.438231 2.448849 1.417820 5.297769 1.413286 0.000000 2.394138 2.476589 4.663691 3.802014 6.110360 4.665901 6.705241 6.112533 4.588084 4.605919 5.190360 5.219988 1.520747 5.740007 5.751363 0.000000 5.523403 4.705633 5.123697 5.409281 5.675771 6.889914 7.103867 7.315600 3.864986 2.549951 4.360250 1.519767 5.133152 3.854925 2.557381 5.834534 0.000000 3.749316 2.912975 6.025023 5.018747 7.388995 5.801874 7.964080 7.209325 5.880136 5.621698 6.541177 6.064465 2.550447 6.927708 6.706466 1.539633 6.340286 0.000000 2.661325 4.638571 1.109943 2.150581 2.172260 2.757886 2.786073 3.336182 2.150395 3.445243 2.609103 4.619188 3.958125 4.013733 4.830541 4.815625 5.972557 6.289234 0.000000 2.116276 2.294655 2.200148 1.106519 2.824526 2.177697 3.392868 2.829467 2.842870 2.811460 4.213885 4.156539 2.497706 5.205179 5.181968 3.993627 4.852010 4.965749 3.086995 0.000000 4.634448 5.897622 2.186343 3.480436 1.106248 3.978463 2.197305 3.517233 2.745858 3.625212 3.250459 4.670408 5.681524 4.367662 4.967737 6.832201 5.860824 8.167956 2.509468 3.827916 0.000000 4.172426 4.802174 2.189708 2.791220 1.109420 3.387315 2.186789 2.838829 2.793347 3.057880 3.905064 4.276296 4.930755 4.909059 5.061352 6.306377 5.138819 7.436628 3.087717 2.639943 1.775482 0.000000 2.698391 3.553133 3.510376 2.171619 3.974791 1.105930 3.514415 2.197738 4.741973 5.153160 5.878114 6.513629 3.360282 7.095909 7.366751 4.508046 7.288631 5.419994 3.761791 2.480412 5.023165 4.208863 0.000000 2.646615 4.476397 2.818371 2.166221 3.380167 1.107973 2.833210 2.188714 4.226254 5.099560 5.048486 6.450945 3.864349 6.399266 6.998017 4.785590 7.533257 6.039978 2.556118 3.083302 4.207101 4.064006 1.783769 0.000000 4.505740 6.182125 2.852869 3.387113 2.181143 2.833919 1.109657 2.180588 4.238772 5.278546 4.844878 6.570084 5.783502 6.211162 6.955870 6.879224 7.757622 8.233423 2.608722 4.082584 2.509307 3.098171 3.847258 2.666957 0.000000 5.373247 6.493645 3.533171 3.961039 2.186642 3.512123 1.106993 2.191738 4.732907 5.412567 5.562540 6.676456 6.432689 6.787085 7.270663 7.747598 7.635919 8.962338 3.801012 4.211639 2.537700 2.505467 4.360859 3.848244 1.780102 0.000000 4.191187 4.684969 3.435389 2.819045 2.840020 2.184529 2.181709 1.109437 4.663504 4.934488 5.905585 6.309496 4.893979 7.089959 7.261714 6.325575 6.991934 7.267102 4.038713 2.661448 3.850469 2.676528 2.507465 3.100712 3.093425 2.498210 0.000000 4.633305 5.717842 4.010325 3.494177 3.515371 2.185486 2.195082 1.106431 5.488189 6.118821 6.509821 7.531198 5.601320 7.843869 8.286863 6.830152 8.415285 7.884639 4.147069 3.834360 4.364645 3.853765 2.539203 2.508234 2.500453 2.546898 1.778169 0.000000 3.350557 2.937119 2.794241 2.811912 3.344814 4.214539 4.587761 4.610334 2.182906 1.097536 3.435315 2.165562 3.332754 3.908713 3.425692 4.561286 2.728968 5.414220 3.821451 2.177152 3.909968 2.831868 4.650861 4.957096 5.308786 5.223061 4.321296 5.703019 0.000000 4.137743 5.796930 2.740115 4.056436 3.599618 5.047264 4.699505 5.558775 2.178280 3.431926 1.097296 3.937786 5.090870 2.178152 3.442347 5.571864 5.457506 7.022061 2.350314 4.719209 3.257611 4.297113 5.985645 4.855668 4.499689 5.485753 6.111541 6.419904 4.345403 0.000000 5.757010 6.769472 4.724122 5.887278 5.511543 7.167331 6.873008 7.705137 3.448998 3.907565 2.176804 3.447968 6.236634 1.096207 2.177727 6.461219 4.733374 7.654775 4.694771 6.232936 5.069553 5.844279 7.993168 7.144356 6.859584 7.544363 8.041524 8.672103 5.004866 2.506684 0.000000 6.182727 6.284266 5.468982 6.286687 6.184985 7.777117 7.702962 8.295544 3.940892 3.434474 3.441931 2.179529 6.164968 2.179593 1.096911 6.479870 2.764961 7.297587 5.904306 6.198591 5.969683 6.070112 8.416763 8.079382 8.028034 8.304999 8.308766 9.374460 4.331737 4.346816 2.507716 0.000000 2.486898 3.260178 4.825692 3.965333 6.285163 4.541001 6.688634 6.068267 4.990046 5.282340 5.490213 6.009410 2.144218 6.187927 6.421624 1.104692 6.777403 2.205133 4.747735 4.399154 6.999336 6.643460 4.367101 4.425605 6.704543 7.769013 6.444866 6.656641 5.295132 5.661589 6.823466 7.197134 0.000000 2.748410 3.050569 4.628681 4.115138 6.142132 5.189882 6.931979 6.573665 4.239991 4.273298 4.591902 4.661169 2.124968 4.950802 4.980370 1.108617 5.359782 2.189618 4.732274 4.357280 6.714268 6.371580 5.236858 5.250787 7.062118 7.974885 6.824252 7.374489 4.470233 5.006067 5.583431 5.630836 1.766173 0.000000 6.283160 5.465485 6.008732 6.336859 6.647428 7.847313 8.105325 8.349993 4.644296 3.451602 4.881290 2.181638 5.815039 4.089601 2.687657 6.286554 1.104024 6.684981 6.765491 5.845903 6.753947 6.175895 8.237875 8.427413 8.699339 8.659088 8.067417 9.450535 3.768761 5.958076 4.783564 2.455326 7.250563 5.680280 0.000000 6.187864 5.347413 5.466581 5.826391 5.719157 7.226822 7.137916 7.427744 4.309276 3.004829 4.866099 2.179569 5.890615 4.410439 3.166883 6.751118 1.107502 7.266794 6.390984 5.180059 5.839349 5.030786 7.658539 7.945457 7.879387 7.518322 6.998207 8.519036 3.032723 5.944625 5.273996 3.331149 7.673940 6.353415 1.782175 0.000000 5.190288 3.956362 5.202489 5.163496 5.838013 6.601000 7.145112 7.119819 4.138895 2.757390 4.869247 2.179516 4.569798 4.574663 3.388740 5.293039 1.104872 5.607569 6.101919 4.476245 6.217809 5.252502 6.840064 7.318230 7.851904 7.722152 6.720406 8.191887 2.566600 5.944934 5.513575 3.694084 6.303710 4.971756 1.788677 1.780070 0.000000 4.013784 3.053605 6.381729 5.173831 7.648085 5.704475 8.037933 7.095815 6.462177 6.226299 7.257151 6.820861 2.858873 7.776177 7.575512 2.194813 7.060216 1.104140 6.658349 5.078429 8.522106 7.673438 5.127227 5.977849 8.330852 9.008810 7.113212 7.658059 5.866129 7.696787 8.552145 8.227028 2.556197 3.111971 7.499217 7.905987 6.248911 0.000000 4.562085 3.987797 6.829675 5.931386 8.263659 6.701101 8.857058 8.156355 6.603669 6.409044 7.085008 6.716594 3.500824 7.366213 7.190194 2.185146 7.004391 1.104332 6.980642 5.975002 8.981338 8.378888 6.348858 6.815890 9.041272 9.885737 8.285467 8.807114 6.324410 7.505677 7.975079 7.685670 2.565410 2.508888 7.209442 7.995114 6.331609 1.789988 0.000000 4.129217 2.732052 6.170394 5.219095 7.457023 6.167891 8.169103 7.457395 5.841725 5.323149 6.560896 5.604847 2.780965 6.796418 6.354435 2.188953 5.641745 1.103055 6.597946 4.955820 8.220262 7.354887 5.819722 6.561398 8.559353 9.109499 7.372968 8.218549 5.045480 7.193597 7.574388 6.860671 3.117480 2.567993 5.936723 6.552894 4.821983 1.779428 1.793373 0.000000 C16H22O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,7,8,14,15,11,5,6,10,12,9,3,4,13,2,1/CRV:6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.1/rA:40OO1CCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s6s7;s3;s9;s9;s10;s1s2;s11;s12s14;s13;s12;s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4043736 0.3632984 0.2313405 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= 11628 NPrTT= 58414 LenC2= 10647 LenP2D= 34204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.23D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 222 222 222 222 222 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -771.946277917919 -771.965184821557 -0.018906903637 -772.172491896506 -0.207307074949 -771.476298418274 0.696193478232 -772.287233820705 -0.810935402431 -772.346084784212 -0.058850963507 -772.348960137436 -0.002875353224 -772.349099352720 -0.000139215284 -772.349115288600 -0.000015935881 -772.349061207470 0.000054081131 -772.349061160599 0.000000046870 -772.349061717290 -0.000000556690 -772.349061846977 -0.000000129688 -772.349061925001 -0.000000078024 -772.349061926898 -0.000000001897 -772.349061926958 -0.000000000060 -772.349061926949 0.000000000009 -772.349061927 17 7.683250140579e+02 -4.478635808968e+03 1.597523433410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239442. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 2.62D+02 8.40D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 6.32D+01 2.11D+00. 120 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.39D-01 3.31D-02. 120 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 3.49D-05 5.29D-04. 61 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.71D-09 4.84D-06. 3 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 3.20D-13 4.46D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 3.02D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 546 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.146 -3.283 156.950 -2.533 12.428 157.524 323.659 2.253 228.496 -16.489 41.691 327.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3333.100S 2018-02-10T20:46:03.000+01:00 -18.79306 -18.75188 -10.01936 -9.95116 -9.90866 -9.90819 -9.90769 -9.90679 -9.89902 -9.89668 -9.89607 -9.89594 -9.89512 -9.89502 -9.89455 -9.89194 -9.88526 -9.88389 -0.99496 -0.92013 -0.77815 -0.75674 -0.70842 -0.70303 -0.68341 -0.67282 -0.64822 -0.61211 -0.59495 -0.56222 -0.55005 -0.53216 -0.50804 -0.49975 -0.49180 -0.45100 -0.43817 -0.42210 -0.42011 -0.41148 -0.39985 -0.38744 -0.38601 -0.38214 -0.37179 -0.36429 -0.36255 -0.35421 -0.34511 -0.34254 -0.33789 -0.33087 -0.32503 -0.31538 -0.30732 -0.30589 -0.29821 -0.29745 -0.29024 -0.28785 -0.27748 -0.27408 -0.27062 -0.24036 -0.22047 -0.21301 -0.20695 -0.03603 -0.03102 -0.02661 0.05488 0.08784 0.09220 0.09470 0.10191 0.10457 0.10524 0.10873 0.11689 0.12304 0.12657 0.13297 0.13739 0.14172 0.15094 0.16299 0.16511 0.16658 0.16755 0.17165 0.17677 0.17890 0.18149 0.18355 0.19171 0.19412 0.19688 0.19766 0.19798 0.20863 0.20954 0.21695 0.23001 0.23329 0.24433 0.24574 0.24922 0.25182 0.26574 0.27291 0.27415 0.28122 0.28652 0.29040 0.29872 0.30942 0.31614 0.32343 0.32626 0.33049 0.34320 0.34880 0.35847 0.36614 0.36688 0.37565 0.37991 0.38997 0.39880 0.40452 0.41079 0.41435 0.41763 0.42173 0.42587 0.43469 0.44368 0.45622 0.46076 0.46747 0.48160 0.48832 0.50310 0.51974 0.52272 0.53165 0.53699 0.54899 0.57482 0.60387 0.62114 0.62761 0.64113 0.65933 0.66220 0.67365 0.68772 0.69162 0.72024 0.75806 0.77601 0.80537 0.81463 0.83548 0.86121 0.87574 0.89395 0.89905 0.90692 0.91424 0.92775 0.94400 0.96319 0.96585 0.97553 0.98863 0.99948 1.05049 1.05879 1.06751 1.07982 1.08382 1.08909 1.09046 1.10520 1.11262 1.11579 1.12331 1.15019 1.15807 1.17026 1.18186 1.18908 1.21852 1.22816 1.26607 1.27808 1.30926 1.36566 1.39191 1.40348 1.43530 1.47504 1.53336 1.71190 1.79637 22.34271 22.39534 22.49916 22.56130 22.57276 22.57610 22.58645 22.62715 22.64240 22.65091 22.67400 22.67660 22.68592 22.71695 22.73359 22.80539 41.55131 41.56270 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.283735 -0.267817 -0.262511 -0.033495 -0.445251 -0.450144 -0.396943 -0.392016 0.556685 -0.536009 -0.473411 0.425387 0.312346 -0.220583 -0.429726 -0.494745 -0.824252 -0.665965 0.210856 0.237358 0.220792 0.209082 0.216233 0.208641 0.192786 0.205857 0.199067 0.206583 0.242376 0.232522 0.220801 0.231160 0.238385 0.246974 0.219875 0.232668 0.237662 0.220755 0.214691 0.237064 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 O O C C C C C C C C C C C C C C C C -0.283735 -0.267817 -0.051655 0.203863 -0.015377 -0.025270 0.001700 0.013634 0.556685 -0.293633 -0.240889 0.425387 0.312346 0.000218 -0.198567 -0.009387 -0.134047 0.006545 0.00000 3.16601844e-01 -3.28617562e-01 -4.35306011e-01 2.02145908e+02 -3.28258263e+00 1.56949747e+02 -2.53292118e+00 1.24275161e+01 1.57524450e+02 -10.1836 -0.0004 0.0004 0.0006 4.8505 10.8651 13.1221 23.9434 34.4326 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.6399 23.6361 34.3768 46.7766 60.9241 72.7150 92.3371 96.9312 162.4395 191.5885 203.8956 207.7904 218.8332 238.0694 276.6935 311.8613 317.4149 346.1240 397.6404 434.4613 444.1401 450.9724 475.5850 518.4390 532.3843 562.8932 578.4270 625.6444 641.5029 711.7119 737.2017 790.4916 792.0622 794.9766 822.0950 843.3754 860.0931 885.7978 900.7670 903.9154 911.4222 942.2907 957.3015 979.8622 984.3933 992.0792 1013.6410 1017.6961 1047.1486 1050.1860 1064.1255 1077.9269 1083.7078 1091.3911 1104.8354 1119.0188 1134.8205 1138.3732 1167.0497 1185.2342 1211.0375 1228.7948 1243.6120 1244.5156 1256.6119 1281.0442 1296.5237 1306.8061 1320.0327 1324.0220 1330.8246 1338.7933 1342.2004 1351.8177 1373.9269 1381.6525 1396.8917 1398.2099 1433.3458 1444.2966 1464.2001 1464.8714 1469.4383 1471.3770 1472.3970 1475.4174 1477.4806 1482.7599 1486.8750 1598.5188 1617.1056 1638.2283 2969.3293 2970.7809 2974.3397 2974.7700 2978.8763 2985.9957 2993.0770 2996.7513 3026.1714 3034.4569 3038.2332 3045.4655 3055.0421 3055.2137 3057.3936 3084.1146 3091.5977 3103.2045 3111.7857 3117.2671 3122.9913 3148.8462 2.1776 3.6010 3.5088 5.4046 1.0602 3.1379 3.3404 3.3399 3.5484 1.2904 2.4974 2.9573 3.6807 4.0074 3.6514 3.0207 2.1108 2.6799 4.1438 2.7438 2.9787 2.8560 2.9376 4.9802 2.6296 3.3561 3.6163 4.3295 4.0895 2.0240 3.5401 1.4310 1.5369 1.7345 3.2335 1.9480 2.3487 2.2604 1.3588 1.7807 1.5245 2.6302 2.2664 1.3518 2.2246 4.4371 1.8857 1.9227 1.7160 1.5740 1.4220 2.3343 1.8172 1.7472 2.4309 1.8914 2.3643 2.5095 1.5567 1.1405 1.5401 1.3537 1.2391 1.2554 2.2515 1.3396 1.2504 1.4674 1.3278 1.3341 1.4184 1.4105 1.6517 1.5801 1.9161 3.2145 1.2132 1.2397 2.2344 1.0848 1.0945 1.0904 1.1345 1.1450 1.0449 1.2437 1.1076 1.0536 1.6694 5.8274 5.9703 9.4014 1.0727 1.0638 1.0389 1.0620 1.0722 1.0626 1.0609 1.0392 1.0850 1.0955 1.0993 1.1017 1.0956 1.0956 1.1020 1.0997 1.1005 1.1000 1.0861 1.0906 1.0915 1.0992 0.0001 0.0012 0.0024 0.0070 0.0023 0.0098 0.0168 0.0185 0.0552 0.0279 0.0612 0.0752 0.1039 0.1338 0.1647 0.1731 0.1253 0.1892 0.3860 0.3051 0.3462 0.3422 0.3915 0.7887 0.4391 0.6265 0.7129 0.9985 0.9916 0.6040 1.1336 0.5269 0.5681 0.6459 1.2876 0.8164 1.0237 1.0450 0.6496 0.8572 0.7461 1.3760 1.2237 0.7647 1.2701 2.5730 1.1415 1.1733 1.1086 1.0228 0.9487 1.5980 1.2574 1.2262 1.7483 1.3954 1.7939 1.9161 1.2492 0.9440 1.3308 1.2043 1.1291 1.1456 2.0948 1.2953 1.2384 1.4764 1.3631 1.3780 1.4800 1.4895 1.7532 1.7013 2.1311 3.6154 1.3948 1.4279 2.7046 1.3332 1.3825 1.3786 1.4433 1.4606 1.3347 1.5952 1.4246 1.3648 2.1745 8.7733 9.1986 14.8660 5.5723 5.5318 5.4149 5.5371 5.6059 5.5823 5.5997 5.4984 5.8541 5.9434 5.9786 6.0205 6.0249 6.0252 6.0691 6.1631 6.1972 6.2409 6.1962 6.2439 6.2719 6.4212 0.2315 0.0659 0.0523 3.7057 0.0857 1.8937 0.8523 0.7238 1.5885 0.3823 0.9452 1.4635 0.8371 1.9888 8.4206 1.3313 0.2001 3.9316 5.2115 0.4900 4.5565 9.4349 1.8147 0.6334 1.6462 2.5680 1.0885 0.9589 1.2073 27.3819 4.8638 11.2858 38.8198 2.5383 6.1438 7.6961 9.5060 4.0988 2.0430 4.2588 4.9758 16.6621 11.2742 0.0734 25.9652 6.2813 5.9337 70.9413 3.6025 16.5007 6.7834 79.2899 0.6012 5.7646 0.4211 67.5436 59.2013 177.7923 1.3800 0.3961 0.9993 0.1058 0.5897 2.8274 0.0220 1.2839 0.0852 3.7797 4.4685 3.0046 13.3529 0.6404 27.5107 7.2225 0.1002 0.2288 15.7569 18.4300 2.8439 23.1453 3.2575 10.2069 19.1017 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