Gaussian 09 GINC-KIMIK2078 CBGUSER 000268154 EM64L-G09RevD.01 1-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 270.17549999999983 0 1 AuxInfo=1/0/N:12,14,10,11,8,13,17,18,19,20,7,16,21,6,9,15,5,2,3,4,1/E:(7,8)(9,10)(19,20)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.3,18.1,19.1,20.1/rA:40OO1O1O1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s6;s7;s7;s8s10;s9;s11s13;s1s2;s15;s16;s16;s17;s18;s5s19s20;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3776.inp" -scrdir="/scratch/" chk=000268154.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 000268154 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 16 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 9 15 15 5 5 21 7 8 9 22 10 11 23 12 24 25 13 26 12 27 28 14 29 30 31 32 14 33 34 35 36 16 17 18 19 37 20 38 21 39 21 40 1.4829 1.3662 1.2107 1.2192 1.2194 1.4871 1.5546 1.5372 1.5268 1.1178 1.5388 1.5288 1.1185 1.5486 1.1008 1.1027 1.5361 1.1092 1.5485 1.1004 1.1025 1.5399 1.1056 1.1051 1.1019 1.102 1.537 1.1078 1.1087 1.1082 1.107 1.4939 1.4035 1.4019 1.3956 1.0959 1.396 1.0955 1.402 1.0961 1.4018 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 9 3 3 4 7 7 7 8 8 9 6 6 6 10 10 11 6 6 6 12 12 24 1 1 1 6 6 13 7 7 7 12 12 27 7 7 7 14 14 29 8 8 8 10 10 31 9 9 9 14 14 33 11 11 11 13 13 35 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 5 5 19 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 15 4 21 21 8 9 22 9 22 22 10 11 23 11 23 23 12 24 25 24 25 25 6 13 26 13 26 26 12 27 28 27 28 28 14 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 2 16 16 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 19 20 20 118.0598 125.08 117.4778 117.4422 103.3704 108.1079 109.9227 118.6321 108.3376 108.2324 102.9524 109.7976 109.2686 118.2234 107.939 108.3489 104.4784 111.664 111.5696 111.919 110.9692 106.3573 103.7991 106.5034 108.0308 110.9695 113.9568 112.8491 104.6083 111.8311 111.4138 111.7727 110.8666 106.4549 108.6802 110.9234 110.7162 110.4018 110.1653 105.9453 107.471 110.8812 110.5917 110.6104 110.8834 106.4428 112.4691 109.5524 109.021 109.8857 109.8875 105.8036 113.1183 109.4616 109.6464 109.4247 109.1188 105.81 122.5841 110.4388 126.9769 117.9072 121.2313 120.8615 119.767 119.6742 120.5588 119.7391 119.7093 120.5516 118.9322 120.9952 120.0726 118.979 120.9907 120.0302 119.151 119.1278 121.7212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 15 15 15 9 9 3 3 4 4 8 8 8 9 9 9 22 22 22 7 7 7 9 9 9 22 22 22 7 7 7 8 8 8 22 22 22 6 6 6 11 11 11 23 23 23 6 6 6 10 10 10 23 23 23 6 6 6 24 24 24 25 25 25 1 1 1 6 6 6 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 1 1 2 2 15 15 18 18 15 15 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 40 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 15 15 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 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 20 20 20 20 21 21 21 21 21 21 21 21 6 13 26 2 16 19 20 19 20 10 11 23 10 11 23 10 11 23 12 24 25 12 24 25 12 24 25 1 13 26 1 13 26 1 13 26 12 27 28 12 27 28 12 27 28 14 29 30 14 29 30 14 29 30 10 31 32 10 31 32 10 31 32 14 33 34 14 33 34 14 33 34 8 31 32 8 31 32 8 31 32 13 35 36 13 35 36 13 35 36 11 35 36 11 35 36 11 35 36 17 18 17 18 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 5 20 5 20 5 19 5 19 153.3372 -89.4622 32.0278 -0.1307 -179.9532 0.025 -179.9796 -179.9775 0.0179 41.9847 168.7495 -72.5473 168.5632 -64.672 54.0312 -73.4901 53.2747 171.9779 -33.4582 -154.6169 86.5096 -153.0449 85.7964 -33.0771 83.1421 -38.0166 -156.8901 173.0918 59.0507 -69.6563 -69.7971 176.1618 47.4548 54.0678 -59.9734 171.3197 -33.6986 -154.8527 86.1429 -154.8885 83.9573 -35.0471 81.7927 -39.3614 -158.3658 61.2384 -60.3107 -177.6357 178.8562 57.3071 -60.018 -58.0302 -179.5793 63.0957 12.6731 -108.3275 133.8354 133.6627 12.662 -105.175 -107.6968 131.3026 13.4655 -164.7624 72.7244 -42.6246 -52.4311 -174.9444 69.7067 76.8678 -45.6455 -160.9944 13.256 134.4266 -107.723 134.4487 -104.3806 13.4697 -106.9517 14.219 132.0694 -53.8461 68.4554 -175.8885 68.0214 -169.6771 -54.021 -175.3097 -53.0082 62.648 49.8843 -72.4378 172.2215 172.2095 49.8874 -65.4533 -71.7616 165.9163 50.5756 -179.9198 0.1016 0.2674 -179.7112 -179.9951 -0.0156 -0.0164 179.963 179.9946 0.0062 0.0167 -179.9717 0.0031 179.9973 -179.9762 0.0181 -0.0035 179.9966 179.9848 -0.0152 -179.9946 0.0101 0.0111 -179.9842 179.9948 -0.0099 -0.0053 179.99 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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= 13530 NPrTT= 69133 LenC2= 11312 LenP2D= 36010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.64D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00457 0.00523 0.00539 0.00565 0.00588 0.00828 0.01417 0.01581 0.01603 0.01707 0.02056 0.02074 0.02088 0.02100 0.02104 0.02112 0.02115 0.02146 0.02414 0.02483 0.03565 0.03591 0.03784 0.04015 0.04120 0.04145 0.04324 0.04780 0.04827 0.04976 0.05161 0.05312 0.05536 0.05559 0.05697 0.05713 0.05865 0.06657 0.06892 0.06982 0.07091 0.07258 0.07485 0.07668 0.07853 0.08179 0.08391 0.08750 0.09428 0.10887 0.11530 0.12811 0.14481 0.14892 0.15827 0.15967 0.16000 0.16000 0.17718 0.18166 0.19454 0.19965 0.21477 0.22004 0.23010 0.23795 0.24825 0.24960 0.25000 0.25007 0.25031 0.25796 0.26404 0.26643 0.27107 0.27309 0.27984 0.28135 0.28766 0.29200 0.29453 0.29618 0.31737 0.32108 0.32710 0.32737 0.32805 0.32814 0.32926 0.33088 0.33100 0.33348 0.33397 0.33444 0.33464 0.33561 0.33629 0.33715 0.34118 0.34134 0.34145 0.34181 0.34820 0.41242 0.41855 0.45081 0.45293 0.45649 0.46865 0.52082 0.68985 0.95700 0.98490 RFO step: Lambda=-1.49286472D-06. 1 2 3 0.00219646 0.00000423 0.00000000 0.00000124 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A77 A78 A79 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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.85289 2.62263 2.37560 2.43894 2.43937 2.80993 2.93834 2.92180 2.88259 2.10037 2.92377 2.90841 2.10438 2.96751 2.08508 2.09337 2.91820 2.09333 2.96494 2.08742 2.09361 2.93307 2.09743 2.09246 2.08761 2.08770 2.93485 2.08836 2.09379 2.09626 2.09052 2.83328 2.68147 2.68186 2.65746 2.06798 2.65949 2.06480 2.66965 2.06512 2.66921 2.06520 2.04263 2.16635 2.05849 2.05834 1.79937 1.91139 1.88001 2.07303 1.90591 1.88542 1.78375 1.94617 1.87465 2.07404 1.88865 1.88648 1.82000 1.96501 1.91505 1.96479 1.92902 1.87053 1.87688 1.90017 1.86971 1.93997 1.94663 1.92783 1.82598 1.96507 1.91035 1.96274 1.92854 1.87155 1.91293 1.90987 1.93706 1.91847 1.91824 1.86680 1.85412 1.94046 1.93147 1.93465 1.94019 1.86427 1.94223 1.91542 1.88819 1.92369 1.91219 1.88073 1.95933 1.90198 1.92883 1.90642 1.90382 1.86074 2.16541 1.95217 2.16560 2.05749 2.12791 2.09778 2.09993 2.06889 2.11437 2.09618 2.07970 2.10730 2.06693 2.12967 2.08658 2.06980 2.12856 2.08483 2.07423 2.07321 2.13575 2.66813 -1.51145 0.57353 -0.01646 3.12480 -0.00457 3.13765 3.13969 -0.00128 0.78174 3.01563 -1.20374 3.00457 -1.04472 1.01909 -1.23220 1.00169 3.06550 -0.61938 -2.75456 1.44704 -2.73592 1.41209 -0.66950 1.37590 -0.75928 -2.84087 3.09316 1.01486 -1.14494 -1.13118 3.07371 0.91391 1.05015 -1.02814 3.09524 -0.63254 -2.76916 1.43429 -2.78238 1.36419 -0.71555 1.34259 -0.79403 -2.87376 0.99689 -1.10807 3.11890 3.06408 0.95912 -1.09709 -1.05982 3.11840 1.06219 0.22614 -1.88022 2.33412 2.36147 0.25511 -1.81374 -1.83070 2.34613 0.27728 -3.03212 1.11707 -0.93061 -0.96783 -3.10183 1.13368 1.20264 -0.93135 -2.97903 0.25393 2.36404 -1.84841 2.39207 -1.78100 0.28973 -1.80050 0.30961 2.38034 -0.93893 1.17531 -3.06869 1.16080 -3.00815 -0.96896 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0.00076 0.00073 0.00064 0.00109 0.00106 0.00096 0.00118 0.00084 0.00070 0.00100 0.00066 0.00053 0.00045 0.00010 -0.00003 -0.00019 -0.00005 -0.00024 -0.00011 0.00002 -0.00016 0.00002 0.00015 -0.00003 0.00153 0.00151 0.00160 0.00071 0.00069 0.00078 0.00109 0.00107 0.00116 -0.00007 -0.00022 -0.00027 0.00006 -0.00009 -0.00014 0.00004 -0.00011 -0.00016 -0.00024 -0.00029 -0.00019 0.00002 -0.00002 0.00007 0.00037 0.00032 0.00041 -0.00061 -0.00066 -0.00078 -0.00056 -0.00061 -0.00073 -0.00100 -0.00105 -0.00117 -0.00185 -0.00163 0.00244 0.00266 0.00013 0.00005 -0.00009 -0.00017 -0.00013 -0.00012 0.00009 0.00010 0.00005 0.00001 0.00013 0.00009 -0.00006 0.00002 -0.00007 0.00001 0.00002 -0.00002 0.00006 0.00002 -0.00002 0.00003 -0.00010 -0.00005 2.85314 2.62319 2.37564 2.43879 2.43923 2.81109 2.93829 2.92163 2.88270 2.10065 2.92366 2.90840 2.10461 2.96754 2.08503 2.09327 2.91854 2.09342 2.96480 2.08740 2.09351 2.93302 2.09762 2.09224 2.08758 2.08768 2.93459 2.08834 2.09384 2.09618 2.09050 2.83346 2.68148 2.68181 2.65768 2.06796 2.65968 2.06476 2.66937 2.06507 2.66896 2.06515 2.04343 2.16684 2.05822 2.05813 1.79933 1.91121 1.88047 2.07268 1.90551 1.88596 1.78403 1.94574 1.87540 2.07380 1.88830 1.88660 1.82019 1.96500 1.91476 1.96474 1.92907 1.87063 1.87664 1.89956 1.87007 1.93974 1.94669 1.92847 1.82597 1.96520 1.91029 1.96271 1.92846 1.87159 1.91263 1.91007 1.93676 1.91880 1.91817 1.86696 1.85412 1.94037 1.93170 1.93459 1.94004 1.86434 1.94256 1.91535 1.88848 1.92358 1.91194 1.88056 1.95943 1.90204 1.92863 1.90630 1.90385 1.86088 2.16551 1.95225 2.16541 2.05751 2.12797 2.09770 2.10002 2.06881 2.11435 2.09622 2.07967 2.10729 2.06668 2.12978 2.08672 2.06962 2.12863 2.08494 2.07404 2.07302 2.13612 2.66800 -1.51235 0.57326 -0.01770 3.12785 -0.00313 3.13912 3.13853 -0.00240 0.78130 3.01482 -1.20419 3.00360 -1.04607 1.01810 -1.23237 1.00115 3.06532 -0.61894 -2.75417 1.44750 -2.73501 1.41294 -0.66857 1.37668 -0.75854 -2.84006 3.09234 1.01508 -1.14543 -1.13243 3.07349 0.91298 1.04857 -1.02869 3.09398 -0.63227 -2.76892 1.43444 -2.78161 1.36492 -0.71491 1.34368 -0.79297 -2.87280 0.99807 -1.10724 3.11961 3.06508 0.95978 -1.09656 -1.05938 3.11851 1.06216 0.22595 -1.88027 2.33388 2.36136 0.25513 -1.81390 -1.83068 2.34628 0.27725 -3.03059 1.11857 -0.92901 -0.96712 -3.10114 1.13446 1.20374 -0.93028 -2.97787 0.25386 2.36382 -1.84868 2.39213 -1.78110 0.28959 -1.80046 0.30950 2.38019 -0.93917 1.17502 -3.06889 1.16082 -3.00817 -0.96889 -3.07185 -0.95766 1.08162 0.92918 -1.18257 3.07293 3.05844 0.94669 -1.08100 -1.15852 3.01292 0.98523 3.13416 -0.01024 -0.00348 3.13531 3.13873 -0.00243 -0.00011 -3.14127 -3.13814 0.00292 0.00059 -3.14154 -0.00048 -3.14152 3.14067 -0.00037 -0.00045 3.14116 -3.14150 0.00010 -3.14029 0.00062 0.00077 -3.14151 3.14075 -0.00016 -0.00086 3.14142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000049 0.008505 0.002197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.261213e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 9 15 15 5 5 21 7 8 9 22 10 11 23 12 24 25 13 26 12 27 28 14 29 30 31 32 14 33 34 35 36 16 17 18 19 37 20 38 21 39 21 40 1.5097 1.3878 1.2571 1.2906 1.2909 1.487 1.5549 1.5462 1.5254 1.1115 1.5472 1.5391 1.1136 1.5703 1.1034 1.1078 1.5442 1.1077 1.569 1.1046 1.1079 1.5521 1.1099 1.1073 1.1047 1.1048 1.5531 1.1051 1.108 1.1093 1.1063 1.4993 1.419 1.4192 1.4063 1.0943 1.4073 1.0926 1.4127 1.0928 1.4125 1.0929 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A77 A78 A79 9 3 3 4 7 7 7 8 8 9 6 6 6 10 10 11 6 6 6 12 12 24 1 1 1 6 6 13 7 7 7 12 12 27 7 7 7 14 14 29 8 8 8 10 10 31 9 9 9 14 14 33 11 11 11 13 13 35 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 5 5 19 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 15 4 21 21 8 9 22 9 22 22 10 11 23 11 23 23 12 24 25 24 25 25 6 13 26 13 26 26 12 27 28 27 28 28 14 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 2 16 16 17 18 18 19 37 37 20 38 38 21 39 39 21 40 40 19 20 20 117.0343 124.1229 117.9429 117.934 103.0961 109.5146 107.7166 118.7758 109.2004 108.0267 102.2015 111.5076 107.4097 118.834 108.2114 108.0872 104.2783 112.5871 109.7242 112.5744 110.5246 107.1733 107.5372 108.872 107.1266 111.152 111.5337 110.4564 104.621 112.5901 109.455 112.4567 110.4971 107.2318 109.6027 109.4277 110.9854 109.9202 109.9072 106.96 106.2333 111.1804 110.665 110.8473 111.1646 106.8147 111.2817 109.7457 108.1855 110.2192 109.5605 107.7582 112.2615 108.9755 110.5137 109.2297 109.0811 106.6125 124.069 111.8513 124.0797 117.8854 121.9203 120.1941 120.317 118.5385 121.1445 120.1026 119.1579 120.7395 118.4266 122.0212 119.5522 118.5905 121.9575 119.452 118.8447 118.7861 122.3692 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 15 15 15 9 9 3 3 4 4 8 8 8 9 9 9 22 22 22 7 7 7 9 9 9 22 22 22 7 7 7 8 8 8 22 22 22 6 6 6 11 11 11 23 23 23 6 6 6 10 10 10 23 23 23 6 6 6 24 24 24 25 25 25 1 1 1 6 6 6 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 1 1 2 2 15 15 18 18 15 15 17 17 16 16 37 37 16 16 38 38 17 17 39 39 18 18 40 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 15 15 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 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 20 20 20 20 21 21 21 21 21 21 21 6 13 26 2 16 19 20 19 20 10 11 23 10 11 23 10 11 23 12 24 25 12 24 25 12 24 25 1 13 26 1 13 26 1 13 26 12 27 28 12 27 28 12 27 28 14 29 30 14 29 30 14 29 30 10 31 32 10 31 32 10 31 32 14 33 34 14 33 34 14 33 34 8 31 32 8 31 32 8 31 32 13 35 36 13 35 36 13 35 36 11 35 36 11 35 36 11 35 36 17 18 17 18 19 37 19 37 20 38 20 38 21 39 21 39 21 40 21 40 5 20 5 20 5 19 5 152.8727 -86.5996 32.8608 -0.9428 179.038 -0.2616 179.7739 179.8909 -0.0736 44.7903 172.7828 -68.9695 172.1493 -59.8583 58.3895 -70.6001 57.3924 175.6401 -35.4878 -157.8245 82.9092 -156.7565 80.9068 -38.3595 78.8334 -43.5033 -162.7696 177.2251 58.1474 -65.6001 -64.8117 176.1105 52.3631 60.1694 -58.9083 177.3442 -36.2416 -158.6609 82.179 -159.4186 78.1621 -40.9979 76.9247 -45.4946 -164.6546 57.1173 -63.4879 178.7 175.5588 54.9536 -62.8586 -60.7234 178.6714 60.8593 12.957 -107.7286 133.7351 135.302 14.6164 -103.9198 -104.8913 134.4232 15.8869 -173.7279 64.0032 -53.32 -55.4528 -177.7217 64.9551 68.9064 -53.3625 -170.6857 14.5493 135.4496 -105.9062 137.0557 -102.044 16.6001 -103.1609 17.7394 136.3836 -53.7969 67.3402 -175.8232 66.5089 -172.3541 -55.5175 -176.0252 -54.8881 61.9485 53.2727 -67.7181 176.1107 175.2676 54.2767 -61.8945 -66.321 172.6881 56.5169 179.6798 -0.4935 -0.3394 179.4873 179.8285 -0.1422 -0.0013 -179.972 -179.7945 0.1746 0.0282 -180.0027 -0.0304 -179.9964 179.9395 -0.0265 -0.0223 179.974 -179.9909 0.0054 -179.9264 0.0368 0.0405 -179.9963 179.9527 -0.0104 -0.0436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17549999999983 AuxInfo=1/0/N:12,14,10,11,8,13,17,18,19,20,7,16,21,6,9,15,5,2,3,4,1/E:(7,8)(9,10)(19,20)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.3,18.1,19.1,20.1/rA:40OO1O1O1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s6;s7;s7;s8s10;s9;s11s13;s1s2;s15;s16;s16;s17;s18;s5s19s20;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261310 0.000000 7.206255 7.013977 0.000000 6.828038 7.323959 2.163829 0.000000 6.383230 6.532723 1.219169 1.219407 0.000000 2.368595 4.110178 9.364984 8.709215 8.446126 0.000000 3.750866 5.132931 10.881275 10.249508 9.979357 1.554570 0.000000 3.066187 4.628290 9.387994 8.698217 8.472769 1.537181 2.425863 0.000000 1.482905 2.730978 8.659073 8.306701 7.861398 1.526816 2.494651 2.635028 0.000000 4.785463 6.368830 11.608926 10.778832 10.638363 2.420080 1.538753 2.497205 3.775809 0.000000 4.233819 5.555968 11.331615 10.691005 10.429426 2.522642 1.528772 3.797318 2.979221 2.632462 0.000000 4.498433 6.088397 10.814333 9.975560 9.852769 2.439544 2.442885 1.548594 3.831516 1.548543 3.840562 0.000000 2.419276 3.331568 9.205016 8.867397 8.426265 2.523795 2.934781 3.956452 1.536128 4.384310 2.567537 4.888090 0.000000 3.796244 4.635149 10.737252 10.340210 9.940438 2.951126 2.493310 4.383988 2.554721 3.934731 1.539939 4.874288 1.536963 0.000000 1.366167 1.210653 6.398766 6.412134 5.751184 3.611874 4.892123 4.109984 2.443635 5.997450 5.351707 5.619759 3.186339 4.637951 0.000000 2.350246 2.423480 4.940524 4.939289 4.257724 4.652564 6.084398 4.960040 3.744351 7.027196 6.548199 6.478453 4.416188 5.924435 1.493927 0.000000 3.641179 2.891930 4.130419 4.725749 3.768245 5.951699 7.330300 6.190386 4.916653 8.321386 7.782181 7.731432 5.507408 7.013660 2.482774 1.403459 0.000000 2.699101 3.658912 4.726742 4.129775 3.768715 4.698274 6.220781 4.926637 4.176946 6.950541 6.683574 6.335006 4.843953 6.306285 2.523666 1.401887 2.439976 0.000000 4.771278 4.285693 2.736290 3.575508 2.491631 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0.09233 0.15211 0.17336 1.17426 0.81417 0.72384 0.62691 0.88417 0.90080 0.88959 0.10953 0.18030 0.15625 1.17428 0.81422 0.72215 0.62565 0.85482 0.88670 0.92054 0.07638 0.13500 0.22132 1.17448 0.81384 0.80504 0.17710 0.89884 0.81218 0.79372 0.05954 0.12648 0.13201 1.17434 0.81380 0.75787 0.47892 0.90658 0.86473 0.84586 -0.05129 -0.03796 0.02111 1.17437 0.81398 0.75356 0.56575 0.91784 0.86713 0.83668 0.02015 0.18999 0.19409 1.17437 0.81395 0.75346 0.57498 0.95142 0.84621 0.82348 0.09228 0.12776 0.15649 1.17436 0.81401 0.75353 0.56496 0.96112 0.84317 0.82239 0.13828 0.13354 0.15701 1.17436 0.81402 0.75378 0.55466 0.91779 0.86979 0.83924 0.04721 0.19075 0.19346 1.17439 0.81394 0.77184 0.35196 0.80635 0.89038 0.88245 -0.05939 -0.01840 0.03257 0.51158 0.26123 0.51372 0.27736 0.51745 0.26231 0.51699 0.25476 0.51120 0.21869 0.51797 0.26683 0.51694 0.25864 0.51440 0.28273 0.51555 0.27255 0.51736 0.26966 0.51722 0.27014 0.51260 0.25432 0.51080 0.27096 0.51412 0.27538 0.51459 0.27403 0.50840 0.21295 0.50861 0.20939 0.50580 0.20650 0.50603 0.20806 5.4630 0.0503 -0.4112 5.4787 -146.4934 -125.5011 -123.5859 -7.5657 -6.3095 -2.9411 -14.6333 6.3590 8.2742 -7.5657 -6.3095 -2.9411 219.7114 1.5392 3.7592 -15.9111 60.4115 44.6682 -16.9777 -0.7534 -3.3815 2.9781 -12158.5148 -1475.8551 -627.4913 -275.6295 -204.7838 -22.5809 -31.7619 -42.0301 -29.0221 -2014.9939 -1836.0644 -356.4228 -66.4677 -56.9053 -31.3731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:12,14,10,11,8,13,17,18,19,20,7,16,21,6,9,15,5,2,3,4,1/E:(7,8)(9,10)(19,20)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.3,18.1,19.1,20.1/rA:40OO1O1O1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s6;s7;s7;s8s10;s9;s11s13;s1s2;s15;s16;s16;s17;s18;s5s19s20;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336901 0.000000 7.336503 7.052643 0.000000 6.947087 7.404399 2.280620 0.000000 6.458097 6.543509 1.290631 1.290860 0.000000 2.448227 4.192175 9.637241 8.998457 8.676635 0.000000 3.831870 5.168596 11.127156 10.542599 10.196639 1.554902 0.000000 3.109935 4.716693 9.650033 8.965666 8.688598 1.546150 2.428533 0.000000 1.509685 2.794829 8.799874 8.455360 7.956533 1.525399 2.515785 2.643503 0.000000 4.857476 6.435169 11.908401 11.112413 10.902351 2.414215 1.547193 2.511014 3.792217 0.000000 4.349316 5.559296 11.626788 11.062632 10.707922 2.557569 1.539063 3.833418 2.993342 2.656939 0.000000 4.571811 6.192826 11.125453 10.299698 10.120541 2.460524 2.465976 1.570339 3.867771 1.568981 3.894477 0.000000 2.484350 3.372281 9.369018 9.054766 8.552460 2.532100 2.960558 3.974526 1.544243 4.394265 2.578258 4.926044 0.000000 3.871080 4.580317 10.908533 10.588161 10.097609 2.974897 2.525993 4.404779 2.556874 3.974920 1.552114 4.929044 1.553055 0.000000 1.387834 1.257112 6.477640 6.495105 5.780632 3.688485 4.944892 4.175339 2.471815 6.065687 5.412327 5.708334 3.227784 4.643205 0.000000 2.392266 2.437319 5.018736 5.017400 4.282044 4.791945 6.198504 5.082036 3.796662 7.163632 6.692287 6.628946 4.491120 5.989534 1.499306 0.000000 3.693670 2.875291 4.180415 4.803478 3.779503 6.083201 7.420245 6.316010 4.967182 8.446408 7.886760 7.882735 5.568572 7.033499 2.500291 1.418972 0.000000 2.767512 3.710818 4.806085 4.180188 3.781178 4.916391 6.434636 5.111981 4.275251 7.181213 6.958791 6.559656 4.980377 6.487238 2.551875 1.419178 2.460310 0.000000 4.842894 4.281072 2.774987 3.653093 2.496727 7.225359 8.637595 7.363505 6.222847 9.569027 9.119832 8.909657 6.811916 8.317102 3.802186 2.450634 1.406267 2.842609 0.000000 4.174850 4.884754 3.652223 2.773543 2.495774 6.268509 7.802158 6.354508 5.682367 8.466374 8.325560 7.756405 6.337073 7.857830 3.835889 2.449107 2.838688 1.407340 2.475376 0.000000 5.005773 5.084631 2.382289 2.382371 1.486951 7.277591 8.778241 7.354683 6.494239 9.552801 9.286932 8.829743 7.113232 8.652307 4.293757 2.795094 2.421731 2.424513 1.412717 1.412483 0.000000 2.660414 4.757823 9.570149 8.709958 8.522574 1.111468 2.169080 2.180889 2.147449 2.696885 2.752476 2.843292 2.739970 3.289354 4.036220 4.919687 6.297545 4.765714 7.321092 6.045438 7.187992 0.000000 4.109185 4.972016 11.319512 10.931322 10.476558 2.166555 1.113592 2.694248 2.709882 2.170441 2.161712 2.819058 3.282076 2.744298 4.993064 6.351589 7.446518 6.792256 8.732178 8.178283 9.027698 3.074092 0.000000 3.045952 4.845185 8.921915 8.093259 7.909195 2.217772 3.403200 1.103376 3.115749 3.377340 4.685240 2.239126 4.480344 5.174589 4.077425 4.674413 5.930394 4.465364 6.823620 5.589167 6.653305 2.458211 3.772297 0.000000 3.275872 4.340166 9.591302 9.143913 8.737291 2.184907 2.855619 1.107765 2.780991 3.145808 4.289023 2.216511 4.229768 4.642661 4.033243 5.025441 6.099886 5.304920 7.210117 6.547310 7.378598 3.082801 2.671347 1.779429 0.000000 2.119245 2.421354 8.992107 8.883942 8.262400 2.189607 2.823363 2.890571 1.107743 4.127486 3.445460 4.112785 2.192599 2.883708 2.556353 4.010156 4.972416 4.759054 6.311931 6.144320 6.781544 3.087809 2.554445 3.493278 2.588607 0.000000 5.822693 7.197022 12.914108 12.172875 11.934812 3.395278 2.219683 3.387219 4.645616 1.104613 3.107773 2.237390 5.162646 4.474944 6.958614 8.126323 9.363406 8.222152 10.526523 9.519674 10.571549 3.775201 2.454972 4.308507 3.797782 4.808450 0.000000 5.182517 6.998615 12.117517 11.149593 11.045825 2.829865 2.182443 3.130981 4.244757 1.107889 2.801853 2.215052 4.632157 4.237090 6.493828 7.486549 8.835713 7.333467 9.889026 8.564997 9.744598 2.658916 3.077039 3.766149 3.980459 4.804663 1.781194 0.000000 4.532976 6.061655 11.626530 10.877867 10.636512 2.824623 2.176462 4.135989 3.417344 2.889498 1.109912 4.124243 2.881408 2.194278 5.717954 6.844324 8.114566 6.907314 9.255128 8.210590 9.271977 2.559847 3.084150 4.811159 4.816376 4.128678 3.479438 2.596436 0.000000 5.406602 6.436883 12.699127 12.166740 11.797995 3.525676 2.194407 4.619413 3.991688 2.969741 1.107284 4.400820 3.531729 2.192148 6.410076 7.738012 8.893070 8.052291 10.156769 9.425073 10.368286 3.777225 2.515566 5.555030 4.989321 4.266465 3.025361 3.130686 1.781847 0.000000 5.064747 6.908474 11.231304 10.200186 10.158440 3.126109 3.323411 2.222596 4.589638 2.217154 4.597832 1.104716 5.610691 5.710898 6.263422 6.999049 8.297727 6.707224 9.203829 7.791231 8.956514 3.154413 3.856819 2.407222 3.031990 4.989110 2.869074 2.371647 4.587923 5.125493 0.000000 5.290776 6.629778 11.665209 10.944643 10.716811 3.307270 3.116114 2.216065 4.550705 2.221229 4.591810 1.104765 5.685052 5.587804 6.281378 7.229849 8.390098 7.265073 9.432738 8.441779 9.432080 3.873117 3.105486 2.880216 2.365986 4.550693 2.408090 3.039102 4.985501 4.935080 1.773980 0.000000 2.758342 2.882554 8.996930 8.920990 8.297266 3.486266 3.948778 4.806523 2.181532 5.430110 3.531747 5.887442 1.105115 2.195361 3.013696 4.259844 5.120353 4.979764 6.391117 6.278195 6.862018 3.756800 4.072458 5.250802 4.890597 2.486472 6.151640 5.725792 3.893142 4.363242 6.607803 6.575548 0.000000 2.647420 3.999703 9.213083 8.687610 8.311916 2.796415 3.390872 4.272544 2.163401 4.617579 2.873835 5.161486 1.107984 2.189026 3.556909 4.551243 5.721791 4.758229 6.829124 6.039392 6.938406 2.542036 3.994329 4.597547 4.758028 3.086599 5.487250 4.599529 2.734775 3.883179 5.656854 6.062237 1.787686 0.000000 4.250184 4.464535 11.200212 11.067935 10.475393 3.421996 2.816286 4.645131 2.858252 4.295489 2.181578 5.178811 2.185710 1.109291 4.801718 6.250097 7.162006 6.939299 8.513914 8.326531 9.002255 4.015233 2.573436 5.515898 4.628698 2.743154 4.618536 4.786978 3.099631 2.484227 6.096966 5.644857 2.489112 3.097986 0.000000 4.655822 5.266455 11.396909 11.082782 10.602562 3.964810 3.493511 5.444809 3.505981 4.827523 2.199149 5.905892 2.181530 1.106254 5.352539 6.621268 7.611443 7.097655 8.857586 8.417540 9.189870 4.082819 3.773379 6.164118 5.737304 3.884931 5.267090 4.923312 2.512176 2.551564 6.620143 6.601085 2.534058 2.490558 1.776515 0.000000 4.029049 2.526375 4.860433 5.785699 4.676107 6.325245 7.523654 6.603322 5.068769 8.656848 7.950574 8.166936 5.604284 6.968714 2.667947 2.166738 1.094328 3.440813 2.183344 3.932610 3.426756 6.688884 7.405025 6.374759 6.241147 4.864901 9.497431 9.142905 8.305892 8.888922 8.705706 8.593104 5.010641 5.935354 6.940123 7.533776 0.000000 2.402036 4.017167 5.782368 4.851429 4.670984 4.186902 5.719746 4.414627 3.812926 6.347507 6.254722 5.761287 4.538784 5.975826 2.762687 2.172316 3.443600 1.092646 3.935054 2.178635 3.424708 3.874954 6.212193 3.729842 4.806229 4.485750 7.419534 6.402144 6.100620 7.356485 5.822360 6.555719 4.765995 4.190204 6.541843 6.603841 4.329984 0.000000 5.831061 4.964971 2.428899 3.973603 2.692158 8.217593 9.592241 8.338941 7.152167 10.561650 10.059773 9.894472 7.701089 9.180382 4.690270 3.453915 2.191241 3.934961 1.092814 3.453700 2.170922 8.364001 9.619239 7.825347 8.106635 7.146841 11.492919 10.921182 10.239850 11.073795 10.220368 10.367108 7.185915 7.771660 9.305878 9.693296 2.551717 5.027534 0.000000 4.843700 5.861140 3.970302 2.424650 2.688945 6.703172 8.244916 6.731420 6.316628 8.760219 8.772378 8.016085 6.956216 8.443400 4.739053 3.452662 3.931047 2.191589 3.453059 1.092858 2.169665 6.333173 8.726298 5.866179 7.054339 6.887493 9.836855 8.746509 8.539625 9.877351 7.901110 8.745009 7.010581 6.528065 9.005352 8.981613 5.025165 2.544296 4.335319 0.000000 0.7539849 0.1128915 0.1051322 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= 238 238 238 238 238 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 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= 13530 NPrTT= 69133 LenC2= 11210 LenP2D= 35633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.04D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -974.896729882593 -974.957808815544 -0.061078932951 -972.652201588292 2.305607227252 -975.213713669232 -2.561512080940 -975.316267483147 -0.102553813914 -975.166213978095 0.150053505052 -975.412613454760 -0.246399476665 -975.428197050424 -0.015583595664 -975.428871919577 -0.000674869153 -975.430435355517 -0.001563435940 -975.430495774006 -0.000060418489 -975.430503655908 -0.000007881903 -975.430651403251 -0.000147747343 -975.430599710264 0.000051692987 -975.430665690616 -0.000065980351 -975.430667258864 -0.000001568248 -975.430668095604 -0.000000836741 -975.430668298777 -0.000000203172 -975.430668324971 -0.000000026194 -975.430668328832 -0.000000003862 -975.430668329215 -0.000000000383 -975.430668329223 -0.000000000008 -975.430668329 22 9.718452576882e+02 -5.530764043236e+03 1.956154071875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. 2.14931337e+00 1.98075177e-02 -1.61773553e-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 8 8 7 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 -0.001747617 -0.013131636 -0.008319610 0.007270600 0.052770380 0.046533167 -0.071931900 0.046320671 0.044945374 -0.007576209 -0.072561833 -0.063217475 0.066326070 0.021875668 0.015201862 0.007606560 0.005754363 0.005917187 -0.000522249 -0.004193020 -0.005260661 -0.008377349 -0.000473406 0.000904178 -0.002126923 -0.008379068 -0.008341749 0.005299503 0.001143742 0.000025077 0.006779700 0.002224682 0.001446634 0.002493182 -0.011408675 0.004077713 -0.002514358 0.009062317 -0.000861757 0.005563988 0.009333287 -0.003979374 -0.015217496 -0.039016830 -0.034127051 0.008985632 0.006969152 0.005785515 -0.001286336 0.007070735 0.006264221 0.006297433 -0.007527853 -0.007035061 -0.012165658 0.005460197 0.005528944 -0.003531416 -0.010101939 -0.008730570 0.006096756 0.002160383 0.001546732 0.004043774 0.003803266 0.002985560 -0.003447903 -0.000978400 -0.002600011 -0.002117049 -0.001144538 0.000196055 0.000683581 0.003010028 0.002089293 0.002985947 -0.000980321 -0.002424895 0.003242707 -0.000010698 0.000715220 -0.001442741 0.001046974 -0.003622305 -0.002477644 -0.002425415 -0.000801946 0.001774637 0.001740912 0.000293586 -0.000117156 -0.002135088 -0.000534984 0.000508784 -0.001045141 0.001803148 0.000602121 -0.000685644 0.000617386 0.000909312 -0.003710494 0.001419201 0.000796687 -0.001154163 0.001066890 -0.000769660 0.001013106 0.000173702 0.001318385 -0.000962651 -0.000940313 -0.001659843 0.001544319 0.001445644 0.000600438 -0.001746851 -0.001568368 -0.001156288 0.001469482 0.001383840 0.072561833 0.016787267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -975.451769979871 -975.451880880483 -0.000110900612 -975.451878474021 0.000002406462 -975.451881884276 -0.000003410255 -975.451881954227 -0.000000069951 -975.451882070414 -0.000000116187 -975.451882084378 -0.000000013964 -975.451882087898 -0.000000003520 -975.451882087948 -0.000000000050 -975.451882087947 0.000000000001 -975.451882088 10 9.707737851247e+02 -5.484534495723e+03 1.933754934372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816163 -18.807783 -18.807723 -18.772097 -14.218194 -10.043495 -9.987989 -9.965601 -9.957192 -9.947970 -9.947681 -9.944542 -9.943311 -9.907472 -9.906349 -9.904742 -9.904421 -9.899318 -9.896352 -9.895918 -9.895524 -1.117083 -1.018057 -0.961822 -0.941275 -0.828597 -0.786454 -0.758178 -0.729078 -0.717005 -0.697534 -0.665807 -0.650204 -0.626615 -0.592772 -0.584538 -0.554036 -0.535903 -0.526391 -0.515394 -0.510497 -0.498155 -0.479188 -0.475788 -0.460186 -0.439160 -0.430556 -0.425939 -0.425303 -0.417974 -0.412598 -0.409586 -0.404311 -0.385764 -0.379751 -0.378346 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0.557026 0.588842 0.590813 0.604419 0.607344 0.633903 0.638752 0.665761 0.667441 0.682984 0.686317 0.693340 0.721221 0.741015 0.753254 0.777435 0.795338 0.808170 0.828699 0.846256 0.851217 0.866200 0.880998 0.898118 0.908185 0.932587 0.934621 0.943398 0.947949 0.966410 0.980103 0.987969 1.013325 1.019396 1.039437 1.051027 1.059902 1.075848 1.084037 1.096527 1.110695 1.117367 1.132784 1.156762 1.164670 1.187426 1.197073 1.217633 1.222926 1.236253 1.261423 1.277967 1.335157 1.373155 1.398045 1.410634 1.445919 1.505860 1.536836 1.581815 1.693982 1.736004 1.812144 22.247837 22.442755 22.460001 22.540297 22.553312 22.567528 22.572848 22.610430 22.629204 22.632123 22.661595 22.678383 22.688793 22.695744 22.710106 22.743995 31.334416 41.441344 41.524871 41.546393 41.558550 29.115120 29.116648 29.116915 29.116987 22.046805 15.955981 15.954787 15.958744 15.953360 15.954003 15.954151 15.954141 15.954211 15.956370 15.957691 15.957102 15.958161 15.957713 15.958992 15.957559 15.957662 2.498972 2.479321 2.820243 2.798586 1.581666 1.342861 1.798710 1.381704 1.639596 1.574997 1.877321 1.447374 1.493212 1.653674 1.753490 1.760684 1.434228 1.349959 1.098301 1.444364 2.014845 1.804026 1.709370 1.975679 1.525403 1.814619 1.261833 1.044997 1.403684 1.281060 1.833326 1.269721 1.178005 1.520201 1.092600 1.361082 1.142822 1.211039 1.550111 1.449792 1.343786 1.671868 1.309093 1.182093 1.463211 1.302645 1.453036 2.004186 1.423572 1.451163 1.519559 1.405411 2.384130 1.979746 2.575409 2.431407 2.378462 2.158180 1.423363 2.101730 2.185849 2.660271 1.039527 1.451095 1.806640 1.120647 1.235042 1.729379 1.263486 1.275068 1.133661 1.320958 1.649910 1.428216 1.414166 1.210732 1.601183 1.275696 1.510714 1.684475 1.374135 1.647471 1.717654 1.487499 1.417070 1.284332 1.680893 1.442429 1.682498 2.075155 1.569517 1.641549 1.416854 1.338672 1.650040 1.581709 1.672160 1.488911 1.287018 1.578600 1.561234 1.413982 1.618270 1.656973 1.325574 1.663903 1.504706 1.373274 1.747849 1.906109 1.621240 1.601253 1.880712 2.139613 1.507639 1.711856 1.584683 1.383302 1.738470 1.623198 1.501972 2.269631 1.956574 2.051455 2.230449 1.696112 1.903682 2.048844 2.432750 1.952813 2.321344 2.581287 1.792186 2.323900 1.942961 2.400190 2.327611 2.485640 2.232242 2.070237 2.427100 2.286247 2.334131 2.289771 2.987035 2.324212 2.615349 1.970859 2.056644 2.140893 2.615600 2.237102 2.104340 2.499928 1.958361 2.455731 2.426639 2.387540 2.017174 2.216806 2.260792 2.298997 2.761123 2.650290 2.711279 2.765214 2.865783 2.752844 2.950527 2.918156 2.870077 3.082670 3.014296 3.027610 3.019498 2.981509 3.006925 3.040189 2.959557 2.761424 2.937267 2.768266 2.715216 2.844130 2.656497 2.737611 2.702741 2.730960 2.683356 2.718345 2.727401 2.713693 2.711726 2.806931 3.114688 2.890422 3.844197 3.099046 2.755145 3.021874 3.086256 4.821963 3.050237 5.084459 5.359777 5.316343 57.410007 57.420648 57.410317 57.407107 57.403226 57.418355 57.414587 57.409657 57.391499 57.400638 57.369300 57.382261 57.397013 57.383266 57.386009 57.382762 80.066826 105.851775 105.847023 105.838737 105.839342 9.707737851247D+02 PT4521.900S Thu Mar 1 18:53:28 2018 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 O O N 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 -0.296016 -0.216937 -0.179609 -0.180671 0.040395 -0.100294 -0.028351 -0.535363 -0.056739 -0.543031 -0.477508 -0.398485 -0.459828 -0.431066 0.206785 0.226035 -0.333539 -0.314400 -0.362378 -0.355066 0.353905 0.227191 0.208920 0.220234 0.228253 0.270110 0.215197 0.224413 0.202868 0.211899 0.212984 0.212632 0.233072 0.218241 0.210507 0.211385 0.278650 0.282002 0.287695 0.285909 0.00000 -10.04349 -9.98799 -9.96560 -9.95719 -9.94797 -9.94768 -9.94454 -9.94331 -9.90747 -9.90635 -9.90474 -9.90442 -9.89932 -9.89635 -9.89592 -9.89552 -1.11708 -1.01806 -0.96182 -0.94128 -0.82860 -0.78645 -0.75818 -0.72908 -0.71700 -0.69753 -0.66581 -0.65020 -0.62661 -0.59277 -0.58454 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81616 -18.80778 -18.80772 -18.77210 -14.21819 -10.04349 -9.98799 -9.96560 -9.95719 -9.94797 -9.94768 -9.94454 -9.94331 -9.90747 -9.90635 -9.90474 -9.90442 -9.89932 -9.89635 -9.89592 -9.89552 -1.11708 -1.01806 -0.96182 -0.94128 -0.82860 -0.78645 -0.75818 -0.72908 -0.71700 -0.69753 -0.66581 -0.65020 -0.62661 -0.59277 -0.58454 -0.55404 -0.53590 -0.52639 -0.51539 -0.51050 -0.49816 -0.47919 -0.47579 -0.46019 -0.43916 -0.43056 -0.42594 -0.42530 -0.41797 -0.41260 -0.40959 -0.40431 -0.38576 -0.37975 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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 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 1.13239 0.85926 0.94574 0.92499 0.99739 1.20498 1.21378 0.20340 0.40586 0.41573 1.13253 0.85915 0.97509 0.86030 1.29956 1.03816 1.03695 0.43421 0.28878 0.32254 1.13277 0.85882 0.99212 0.93105 1.11452 1.10520 1.06449 0.31146 0.34800 0.34307 1.13277 0.85882 0.99203 0.93060 1.36510 0.94289 0.97652 0.44719 0.26093 0.29598 1.15967 0.83046 0.89541 0.64620 0.99926 0.95386 0.95395 0.16404 0.16504 0.20474 1.17431 0.81401 0.72311 0.56785 0.86612 0.85948 0.90262 0.06056 0.02074 0.11241 1.17435 0.81406 0.72356 0.55256 0.84427 0.87650 0.89103 0.05194 0.01197 0.09308 1.17431 0.81419 0.72285 0.64777 0.88669 0.87264 0.89447 0.14633 0.15398 0.20886 1.17450 0.81389 0.74679 0.58131 0.66179 0.91362 0.95355 -0.03504 0.06027 0.15018 1.17431 0.81418 0.72255 0.65181 0.89797 0.84736 0.90563 0.18447 0.09336 0.23692 1.17429 0.81421 0.72261 0.64173 0.90294 0.86583 0.89038 0.17677 0.10584 0.17013 1.17433 0.81425 0.72304 0.62301 0.84006 0.89373 0.90819 0.09072 0.15053 0.17447 1.17428 0.81418 0.72415 0.63323 0.87923 0.89705 0.88970 0.11007 0.17122 0.15666 1.17430 0.81423 0.72213 0.63459 0.84402 0.88529 0.92204 0.07142 0.13665 0.21144 1.17458 0.81387 0.80369 0.22522 0.88572 0.79928 0.77414 0.05366 0.12279 0.13913 1.17438 0.81383 0.75694 0.49894 0.89811 0.86285 0.83624 -0.06221 -0.04209 0.03831 1.17439 0.81400 0.75464 0.57311 0.91148 0.86933 0.82647 0.01673 0.18621 0.19305 1.17439 0.81397 0.75392 0.58245 0.94476 0.84699 0.81551 0.08963 0.13060 0.16486 1.17438 0.81403 0.75469 0.56963 0.95685 0.84380 0.81508 0.13188 0.13269 0.16210 1.17438 0.81403 0.75500 0.55981 0.91290 0.87197 0.83058 0.05365 0.18404 0.19023 1.17443 0.81398 0.77209 0.35975 0.79025 0.89346 0.87909 -0.08187 -0.03054 0.04230 0.51438 0.26454 0.51553 0.27841 0.51556 0.26434 0.51466 0.26424 0.51157 0.24259 0.51552 0.26915 0.51450 0.26996 0.51258 0.29051 0.51410 0.27739 0.51581 0.27381 0.51575 0.27322 0.51286 0.25406 0.51142 0.27955 0.51308 0.27944 0.51409 0.27520 0.50802 0.20958 0.50984 0.20889 0.50595 0.20338 0.50611 0.20513 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 O O N 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 -0.303531 -0.247284 -0.201475 -0.202825 0.027367 -0.101215 -0.033334 -0.522081 -0.020868 -0.528568 -0.464735 -0.392318 -0.449769 -0.416118 0.207918 0.224704 -0.319405 -0.317092 -0.355118 -0.346589 0.387061 0.221084 0.206059 0.220107 0.221101 0.245833 0.215332 0.215543 0.196913 0.208510 0.210376 0.211031 0.233075 0.209031 0.207475 0.210708 0.282394 0.281269 0.290671 0.288759 0.00000 2.40539525e+00 -1.36453411e-02 -1.97508896e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1139 -0.0347 -0.5020 6.1346 -150.2221 -125.3023 -123.5667 -7.4762 -5.9417 -2.5121 -17.1917 7.7281 9.4636 -7.4762 -5.9417 -2.5121 281.1035 0.2738 4.6281 -11.4179 61.7014 41.4324 -13.3545 -1.0310 -3.6222 0.4125 -13043.8517 -1477.6926 -583.7350 -258.3382 -175.9765 6.8200 -16.9678 -18.9978 -12.0074 -2102.7014 -1919.2712 -345.5058 -59.7134 -46.6320 -16.7986 0 -975.4518821 6.374E-9 9.082E-5 -12.7816307,5.745644,7.0359867,-5.5583552,-4.4175178,-1.8676793 C01 [X(C16H19N1O4)] 2.4053952 -0.0136453 -0.1975089 @ 0.000146999 -0.000127984 -0.000011505 -0.000024696 -0.000039582 0.000212144 0.000011494 0.000132880 -0.000055257 0.000038081 0.000043449 -0.000132154 -0.000250546 -0.000310426 0.000222107 0.000029636 0.000061411 -0.000047365 -0.000086667 -0.000014859 0.000049010 -0.000030303 0.000050686 -0.000044554 0.000077638 -0.000038663 0.000223767 0.000027584 0.000031601 0.000042414 0.000039745 0.000028287 -0.000049794 0.000021791 -0.000015271 -0.000008699 0.000038004 0.000015870 -0.000036360 -0.000037019 -0.000005964 0.000034618 -0.000146688 0.000312943 -0.000373429 -0.000024562 -0.000082590 0.000115454 0.000066299 -0.000025770 0.000001595 0.000051438 0.000031665 0.000054026 -0.000166957 -0.000046936 -0.000060093 -0.000147505 -0.000006756 -0.000036564 0.000333397 0.000166740 0.000008973 -0.000042903 -0.000114482 -0.000079091 0.000090233 0.000000426 0.000082876 0.000016486 0.000009035 -0.000014216 0.000002720 0.000011863 -0.000050629 0.000021175 -0.000018664 0.000055871 0.000000067 -0.000018726 -0.000000831 -0.000021359 0.000019484 0.000032015 -0.000000374 -0.000032679 -0.000079485 -0.000084865 -0.000031016 0.000026234 -0.000000949 0.000012210 0.000001808 0.000030942 0.000013952 -0.000014334 0.000021398 -0.000011560 -0.000004484 0.000024599 0.000040867 -0.000049973 -0.000035569 -0.000014150 -0.000015687 0.000010249 -0.000025505 -0.000008895 0.000001645 -0.000010965 -0.000003212 -0.000012123 0.000005905 0.000009173 0.000008893 -0.000011209 -0.000007373 0.000002572 0.000014485 0.000011901 270.17549999999983 AuxInfo=1/0/N:12,14,10,11,8,13,17,18,19,20,7,16,21,6,9,15,5,2,3,4,1/E:(7,8)(9,10)(19,20)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.3,18.1,19.1,20.1/rA:40OO1O1O1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s6;s7;s7;s8s10;s9;s11s13;s1s2;s15;s16;s16;s17;s18;s5s19s20;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000268154 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:12,14,10,11,8,13,17,18,19,20,7,16,21,6,9,15,5,2,3,4,1/E:(7,8)(9,10)(19,20)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.3,18.1,19.1,20.1/rA:40OO1O1O1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s6;s7;s7;s8s10;s9;s11s13;s1s2;s15;s16;s16;s17;s18;s5s19s20;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4442.inp" -scrdir="/scratch/" chk=000268154-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 000268154 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 16 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000386 0.000095 0.056045 0.014018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.956283e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1604.5538784800 248 580 248 77 77 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 0 270.17549999999983 AuxInfo=1/0/N:12,14,10,11,8,13,17,18,19,20,7,16,21,6,9,15,5,2,3,4,1/E:(7,8)(9,10)(19,20)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.3,18.1,19.1,20.1/rA:40OO1O1O1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s6;s7;s7;s8s10;s9;s11s13;s1s2;s15;s16;s16;s17;s18;s5s19s20;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336901 0.000000 7.336503 7.052642 0.000000 6.947087 7.404399 2.280620 0.000000 6.458096 6.543509 1.290631 1.290860 0.000000 2.448227 4.192175 9.637241 8.998456 8.676635 0.000000 3.831871 5.168597 11.127157 10.542599 10.196639 1.554902 0.000000 3.109936 4.716694 9.650034 8.965666 8.688598 1.546150 2.428533 0.000000 1.509686 2.794830 8.799874 8.455360 7.956533 1.525399 2.515785 2.643503 0.000000 4.857477 6.435170 11.908402 11.112413 10.902351 2.414216 1.547194 2.511014 3.792217 0.000000 4.349317 5.559297 11.626789 11.062632 10.707922 2.557570 1.539063 3.833419 2.993342 2.656939 0.000000 4.571812 6.192827 11.125454 10.299698 10.120541 2.460525 2.465976 1.570339 3.867771 1.568980 3.894477 0.000000 2.484350 3.372281 9.369018 9.054766 8.552459 2.532100 2.960558 3.974527 1.544243 4.394266 2.578259 4.926045 0.000000 3.871081 4.580317 10.908534 10.588161 10.097608 2.974897 2.525993 4.404778 2.556874 3.974920 1.552114 4.929044 1.553055 0.000000 1.387834 1.257112 6.477640 6.495105 5.780632 3.688484 4.944892 4.175339 2.471815 6.065688 5.412327 5.708334 3.227784 4.643205 0.000000 2.392265 2.437319 5.018737 5.017400 4.282044 4.791944 6.198503 5.082036 3.796662 7.163632 6.692287 6.628946 4.491119 5.989534 1.499306 0.000000 3.693669 2.875291 4.180416 4.803477 3.779503 6.083200 7.420244 6.316009 4.967182 8.446408 7.886760 7.882735 5.568571 7.033499 2.500291 1.418972 0.000000 2.767512 3.710818 4.806086 4.180188 3.781178 4.916391 6.434636 5.111981 4.275251 7.181214 6.958791 6.559656 4.980377 6.487238 2.551875 1.419178 2.460310 0.000000 4.842894 4.281072 2.774987 3.653093 2.496727 7.225358 8.637595 7.363505 6.222848 9.569028 9.119833 8.909658 6.811916 8.317103 3.802186 2.450635 1.406267 2.842609 0.000000 4.174850 4.884754 3.652223 2.773543 2.495773 6.268508 7.802158 6.354508 5.682367 8.466375 8.325560 7.756405 6.337073 7.857830 3.835889 2.449107 2.838687 1.407340 2.475375 0.000000 5.005772 5.084630 2.382289 2.382371 1.486951 7.277590 8.778241 7.354683 6.494240 9.552802 9.286932 8.829743 7.113231 8.652307 4.293757 2.795094 2.421731 2.424513 1.412717 1.412483 0.000000 2.660415 4.757824 9.570150 8.709958 8.522574 1.111468 2.169080 2.180889 2.147449 2.696885 2.752476 2.843293 2.739970 3.289353 4.036220 4.919687 6.297545 4.765714 7.321092 6.045439 7.187992 0.000000 4.109185 4.972016 11.319512 10.931321 10.476558 2.166555 1.113591 2.694248 2.709881 2.170441 2.161712 2.819058 3.282076 2.744298 4.993064 6.351589 7.446517 6.792256 8.732178 8.178283 9.027698 3.074092 0.000000 3.045953 4.845186 8.921916 8.093259 7.909195 2.217771 3.403200 1.103376 3.115749 3.377340 4.685240 2.239126 4.480344 5.174589 4.077426 4.674412 5.930394 4.465364 6.823621 5.589167 6.653305 2.458211 3.772296 0.000000 3.275872 4.340167 9.591303 9.143913 8.737291 2.184907 2.855618 1.107764 2.780991 3.145808 4.289023 2.216512 4.229768 4.642660 4.033243 5.025441 6.099886 5.304920 7.210117 6.547310 7.378598 3.082801 2.671347 1.779429 0.000000 2.119245 2.421355 8.992108 8.883942 8.262400 2.189606 2.823363 2.890571 1.107743 4.127486 3.445460 4.112785 2.192599 2.883708 2.556353 4.010156 4.972416 4.759054 6.311931 6.144320 6.781544 3.087809 2.554445 3.493277 2.588607 0.000000 5.822694 7.197022 12.914108 12.172874 11.934812 3.395278 2.219683 3.387218 4.645615 1.104612 3.107773 2.237390 5.162646 4.474943 6.958614 8.126323 9.363406 8.222152 10.526523 9.519674 10.571549 3.775201 2.454972 4.308506 3.797781 4.808450 0.000000 5.182518 6.998616 12.117517 11.149593 11.045825 2.829866 2.182444 3.130981 4.244757 1.107890 2.801854 2.215051 4.632158 4.237090 6.493828 7.486548 8.835713 7.333467 9.889026 8.564997 9.744598 2.658916 3.077039 3.766149 3.980459 4.804663 1.781194 0.000000 4.532977 6.061656 11.626531 10.877867 10.636512 2.824624 2.176463 4.135990 3.417344 2.889498 1.109912 4.124243 2.881409 2.194278 5.717955 6.844323 8.114566 6.907314 9.255128 8.210591 9.271977 2.559847 3.084149 4.811159 4.816376 4.128678 3.479438 2.596436 0.000000 5.406603 6.436884 12.699128 12.166740 11.797995 3.525677 2.194408 4.619413 3.991688 2.969742 1.107283 4.400820 3.531730 2.192148 6.410076 7.738012 8.893070 8.052292 10.156770 9.425073 10.368286 3.777225 2.515566 5.555030 4.989321 4.266465 3.025361 3.130686 1.781847 0.000000 5.064748 6.908475 11.231305 10.200186 10.158440 3.126110 3.323412 2.222596 4.589638 2.217154 4.597832 1.104717 5.610691 5.710898 6.263422 6.999048 8.297727 6.707225 9.203829 7.791232 8.956514 3.154413 3.856820 2.407222 3.031990 4.989110 2.869074 2.371647 4.587923 5.125494 0.000000 5.290776 6.629779 11.665209 10.944643 10.716810 3.307270 3.116114 2.216065 4.550704 2.221228 4.591810 1.104765 5.685052 5.587803 6.281378 7.229849 8.390097 7.265073 9.432738 8.441779 9.432079 3.873116 3.105486 2.880216 2.365986 4.550693 2.408089 3.039102 4.985501 4.935080 1.773980 0.000000 2.758342 2.882554 8.996931 8.920991 8.297265 3.486266 3.948777 4.806522 2.181532 5.430110 3.531747 5.887442 1.105114 2.195360 3.013696 4.259844 5.120354 4.979764 6.391118 6.278196 6.862018 3.756800 4.072457 5.250802 4.890596 2.486472 6.151639 5.725792 3.893142 4.363241 6.607803 6.575547 0.000000 2.647421 3.999704 9.213084 8.687610 8.311915 2.796416 3.390872 4.272544 2.163401 4.617580 2.873836 5.161487 1.107984 2.189027 3.556910 4.551243 5.721791 4.758230 6.829124 6.039392 6.938406 2.542036 3.994329 4.597547 4.758029 3.086599 5.487251 4.599530 2.734776 3.883179 5.656855 6.062238 1.787686 0.000000 4.250184 4.464536 11.200212 11.067935 10.475393 3.421996 2.816286 4.645131 2.858251 4.295489 2.181578 5.178810 2.185711 1.109291 4.801717 6.250097 7.162006 6.939299 8.513915 8.326531 9.002255 4.015232 2.573435 5.515898 4.628698 2.743154 4.618536 4.786978 3.099631 2.484227 6.096966 5.644856 2.489112 3.097986 0.000000 4.655822 5.266455 11.396909 11.082782 10.602562 3.964810 3.493511 5.444808 3.505980 4.827523 2.199149 5.905892 2.181530 1.106254 5.352539 6.621267 7.611443 7.097655 8.857586 8.417541 9.189870 4.082819 3.773378 6.164118 5.737304 3.884931 5.267090 4.923312 2.512175 2.551563 6.620143 6.601084 2.534058 2.490557 1.776515 0.000000 4.029049 2.526375 4.860433 5.785698 4.676107 6.325245 7.523654 6.603322 5.068770 8.656848 7.950575 8.166936 5.604284 6.968715 2.667947 2.166738 1.094328 3.440813 2.183344 3.932610 3.426756 6.688885 7.405025 6.374759 6.241147 4.864901 9.497431 9.142905 8.305892 8.888923 8.705707 8.593104 5.010641 5.935355 6.940124 7.533777 0.000000 2.402036 4.017168 5.782369 4.851429 4.670983 4.186901 5.719746 4.414627 3.812927 6.347507 6.254722 5.761287 4.538784 5.975826 2.762687 2.172316 3.443599 1.092646 3.935054 2.178636 3.424708 3.874954 6.212193 3.729843 4.806229 4.485750 7.419534 6.402144 6.100620 7.356485 5.822360 6.555719 4.765995 4.190204 6.541843 6.603841 4.329985 0.000000 5.831060 4.964971 2.428899 3.973602 2.692157 8.217593 9.592241 8.338941 7.152167 10.561650 10.059774 9.894473 7.701089 9.180382 4.690270 3.453916 2.191242 3.934961 1.092813 3.453700 2.170921 8.364001 9.619240 7.825347 8.106636 7.146841 11.492919 10.921183 10.239850 11.073795 10.220368 10.367108 7.185915 7.771660 9.305878 9.693296 2.551717 5.027533 0.000000 4.843700 5.861140 3.970303 2.424650 2.688946 6.703172 8.244916 6.731421 6.316629 8.760219 8.772378 8.016086 6.956216 8.443400 4.739053 3.452662 3.931047 2.191589 3.453060 1.092858 2.169665 6.333173 8.726298 5.866179 7.054339 6.887493 9.836855 8.746509 8.539626 9.877351 7.901110 8.745009 7.010581 6.528066 9.005352 8.981613 5.025165 2.544297 4.335319 0.000000 C16H19NO4 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 0 270.17549999999983 AuxInfo=1/0/N:12,14,10,11,8,13,17,18,19,20,7,16,21,6,9,15,5,2,3,4,1/E:(7,8)(9,10)(19,20)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,16.3,18.1,19.1,20.1/rA:40OO1O1O1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s6;s7;s7;s8s10;s9;s11s13;s1s2;s15;s16;s16;s17;s18;s5s19s20;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7539850 0.1128915 0.1051322 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= 13530 NPrTT= 69133 LenC2= 11210 LenP2D= 35633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.04D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -974.905179962253 -974.962606312561 -0.057426350309 -972.660897129143 2.301709183419 -975.204264002879 -2.543366873736 -975.297045827524 -0.092781824645 -975.170946881629 0.126098945895 -975.410299318950 -0.239352437321 -975.416994953640 -0.006695634690 -975.446391269861 -0.029396316221 -975.451363718115 -0.004972448254 -975.451575978288 -0.000212260172 -975.451608605345 -0.000032627057 -975.451852435584 -0.000243830240 -975.451777353274 0.000075082311 -975.451866733075 -0.000089379801 -975.451869599888 -0.000002866813 -975.451870332371 -0.000000732483 -975.451870506219 -0.000000173848 -975.451870733803 -0.000000227584 -975.451870738437 -0.000000004634 -975.451870738999 -0.000000000562 -975.451870739050 -0.000000000051 -975.451870739055 -0.000000000005 -975.451870739 23 9.707738070544e+02 -5.484534513270e+03 1.933754956997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 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= 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= 402652532 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= 710000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 5.22D+02 1.39D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 3.17D+02 3.06D+00. 120 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.03D+00 8.44D-02. 120 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 7.13D-04 3.11D-03. 80 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.12D-07 3.24D-05. 14 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.97D-11 9.48D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 5.79D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 576 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.912 -8.514 173.460 3.164 23.211 137.981 450.592 -10.776 357.357 10.031 122.443 285.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4563.900S Thu Mar 1 19:12:39 2018 -18.81616 -18.80778 -18.80772 -18.77210 -14.21819 -10.04349 -9.98799 -9.96561 -9.95719 -9.94797 -9.94768 -9.94454 -9.94331 -9.90747 -9.90635 -9.90474 -9.90442 -9.89932 -9.89635 -9.89591 -9.89553 -1.11708 -1.01806 -0.96182 -0.94128 -0.82860 -0.78645 -0.75818 -0.72908 -0.71700 -0.69754 -0.66581 -0.65021 -0.62661 -0.59277 -0.58454 -0.55404 -0.53590 -0.52639 -0.51540 -0.51050 -0.49816 -0.47919 -0.47579 -0.46019 -0.43916 -0.43055 -0.42594 -0.42530 -0.41797 -0.41260 -0.40959 -0.40431 -0.38576 -0.37975 -0.37835 -0.36744 -0.35935 -0.35253 -0.34261 -0.33661 -0.32650 -0.30646 -0.30233 -0.29785 -0.29428 -0.28429 -0.28261 -0.27699 -0.27671 -0.27384 -0.26793 -0.26516 -0.26356 -0.25808 -0.24562 -0.24113 -0.14973 -0.09171 -0.07343 -0.01116 0.03600 0.05142 0.07261 0.07870 0.08244 0.08545 0.08930 0.09624 0.10061 0.10589 0.11780 0.12798 0.13131 0.13316 0.13572 0.13893 0.14434 0.14706 0.15190 0.15722 0.15962 0.16345 0.17101 0.17432 0.18222 0.18536 0.19008 0.19461 0.20450 0.20532 0.21003 0.21039 0.21873 0.22679 0.23768 0.24648 0.24714 0.25429 0.26242 0.26716 0.27407 0.27984 0.28529 0.29596 0.30165 0.30391 0.30839 0.31090 0.31345 0.32123 0.32820 0.32962 0.33324 0.33795 0.34401 0.35392 0.35823 0.36307 0.36708 0.36882 0.38021 0.38431 0.39063 0.39511 0.40461 0.41172 0.41677 0.42670 0.44587 0.44958 0.45418 0.46239 0.46846 0.47421 0.48213 0.48465 0.50169 0.50268 0.51594 0.52293 0.53584 0.54221 0.55148 0.55703 0.58884 0.59081 0.60442 0.60733 0.63391 0.63878 0.66576 0.66745 0.68298 0.68632 0.69335 0.72121 0.74101 0.75326 0.77743 0.79534 0.80817 0.82871 0.84626 0.85122 0.86620 0.88100 0.89812 0.90818 0.93259 0.93462 0.94340 0.94795 0.96641 0.98010 0.98797 1.01332 1.01940 1.03946 1.05104 1.05989 1.07584 1.08403 1.09652 1.11070 1.11736 1.13279 1.15676 1.16467 1.18743 1.19707 1.21763 1.22292 1.23625 1.26142 1.27796 1.33515 1.37316 1.39804 1.41063 1.44592 1.50586 1.53683 1.58181 1.69398 1.73601 1.81214 22.24784 22.44275 22.46000 22.54030 22.55331 22.56753 22.57284 22.61043 22.62921 22.63212 22.66159 22.67838 22.68879 22.69574 22.71011 22.74400 31.33441 41.44134 41.52487 41.54639 41.55855 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 O O N 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 -0.303509 -0.247296 -0.201474 -0.202827 0.027357 -0.101099 -0.033472 -0.522000 -0.020841 -0.528546 -0.464773 -0.392396 -0.449915 -0.416049 0.207915 0.224701 -0.319446 -0.317039 -0.355129 -0.346604 0.387092 0.221037 0.206116 0.220085 0.221078 0.245862 0.215335 0.215541 0.196919 0.208522 0.210390 0.211045 0.233093 0.209056 0.207465 0.210705 0.282402 0.281257 0.290671 0.288770 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 O O O O N C C C C C C C C C C C C C C C C -0.303509 -0.247296 -0.201474 -0.202827 0.027357 0.119938 0.172644 -0.080837 0.225021 -0.097670 -0.059331 0.029040 -0.007766 0.002120 0.207915 0.224701 -0.037045 -0.035782 -0.064458 -0.057834 0.387092 0.00000 2.40436766e+00 2.51126363e-02 2.09097390e-01 2.83912032e+02 -8.51442898e+00 1.73460474e+02 3.16406005e+00 2.32114740e+01 1.37981280e+02 -5.1316 -0.0009 -0.0007 -0.0006 5.5045 7.9927 21.2566 26.6043 44.7600 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 21.1517 26.4289 44.7039 53.8789 63.4249 71.4650 87.8988 107.4270 159.3698 169.5489 182.1372 226.1406 243.5236 274.1785 284.6693 316.3017 356.0705 383.0962 410.9196 424.2520 445.2944 462.0574 481.3642 495.3078 511.4289 540.6219 576.5325 617.5057 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