Gaussian 09 GINC-KIMIK2074 CBGUSER 000286674 EM64L-G09RevD.01 16-Apr-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 324.2442999999998 0 1 AuxInfo=1/0/N:26,23,18,24,25,21,22,14,15,19,20,16,17,11,12,7,5,13,9,6,10,8,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:46OO1O1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s4;s8;s3s7;s6;s6;s10;s11;s12;s9;s9;s14s15;s13;s13;s16;s17;s21s22;s19;s20;s24s25;s5;s5;s7;s7;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10631.inp" -scrdir="/scratch/" chk=000286674.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 000286674 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 4 33 8 10 5 6 8 7 27 28 11 12 10 29 30 9 16 17 13 14 31 15 32 19 20 18 34 18 35 21 36 22 37 38 24 39 25 40 23 41 23 42 43 26 44 26 45 46 1.4373 0.9821 1.2128 1.214 1.5397 1.5176 1.5641 1.5285 1.1114 1.1133 1.4032 1.401 1.5135 1.1155 1.1097 1.4854 1.4022 1.4064 1.4972 1.3964 1.0932 1.3978 1.0925 1.4019 1.4041 1.3993 1.0892 1.3981 1.0887 1.3979 1.0946 1.3955 1.0929 1.0885 1.3973 1.0897 1.3971 1.0937 1.3983 1.0888 1.3999 1.0887 1.0898 1.3995 1.0888 1.3983 1.089 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 5 5 6 4 4 4 7 7 27 4 4 11 5 5 5 10 10 29 2 2 4 8 8 16 3 3 7 6 6 14 6 6 15 10 10 19 11 11 18 12 12 18 9 9 21 9 9 22 14 14 15 13 13 24 13 13 25 16 16 23 17 17 23 21 21 22 19 19 26 20 20 26 24 24 25 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 33 5 6 8 6 8 8 7 27 28 27 28 28 11 12 12 10 29 30 29 30 30 4 9 9 16 17 17 7 13 13 14 31 31 15 32 32 19 20 20 18 34 34 18 35 35 21 36 36 22 37 37 15 38 38 24 39 39 25 40 40 23 41 41 23 42 42 22 43 43 26 44 44 26 45 45 25 46 46 110.6422 109.5123 105.9603 109.8819 113.1277 109.1618 109.1353 111.7258 109.6362 110.1573 110.6472 109.8973 104.5402 119.5162 120.5156 119.9645 112.0889 109.5768 109.9686 108.7774 110.9579 105.2299 118.5048 122.2376 119.2564 122.1492 118.0016 119.8213 122.0136 120.9637 117.0227 119.8635 120.0463 120.0879 119.9047 119.6649 120.4304 122.4232 117.8632 119.7086 120.1891 119.7866 120.0241 120.1634 119.8115 120.0251 119.8885 120.0008 120.11 120.0776 119.4048 120.5164 119.9147 120.0029 120.0823 119.9786 120.6151 119.4047 120.1944 119.2701 120.5344 120.1353 119.8066 120.0581 119.9223 120.0016 120.075 120.1482 119.9675 119.8841 120.142 119.9068 119.9512 119.9104 119.9486 120.1405 120.0612 119.9381 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 1 1 1 6 6 6 8 8 8 1 1 5 5 8 8 1 1 5 5 6 6 4 4 4 27 27 27 28 28 28 4 4 12 12 4 4 11 11 5 5 29 29 30 30 2 2 4 4 8 8 17 17 8 8 16 16 3 3 7 7 6 6 31 31 6 6 32 32 10 10 20 20 10 10 19 19 11 11 34 34 12 12 35 35 9 9 36 36 9 9 37 37 13 13 39 39 13 13 40 40 16 16 41 41 17 17 42 42 19 19 44 44 20 20 45 45 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 10 10 9 9 9 9 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 5 6 8 7 27 28 7 27 28 7 27 28 11 12 11 12 11 12 2 9 2 9 2 9 10 29 30 10 29 30 10 29 30 14 31 14 31 15 32 15 32 3 13 3 13 3 13 16 17 16 17 21 36 21 36 22 37 22 37 19 20 19 20 18 34 18 34 18 35 18 35 24 39 24 39 25 40 25 40 15 38 15 38 14 38 14 38 23 41 23 41 23 42 23 42 26 44 26 44 26 45 26 45 22 43 22 43 21 43 21 43 25 46 25 46 24 46 24 46 49.3335 171.6617 -70.5646 61.554 -175.4087 -60.894 -56.3876 66.6497 -178.8356 -178.1077 -55.0704 59.4442 172.3821 -8.3204 -67.6237 111.6739 54.1114 -126.5911 160.9052 -18.7039 40.7941 -138.8151 -83.3108 97.0801 -154.1132 -33.2473 81.9578 83.426 -155.7082 -40.503 -31.5165 89.3493 -155.4455 179.251 -1.295 -0.0505 179.4035 -179.304 0.8015 -0.0096 -179.9041 17.0536 -162.8933 -104.2731 75.78 140.4281 -39.5188 150.6325 -27.4427 -29.7736 152.1513 -178.6398 1.6801 -0.5987 179.7212 179.1163 -0.4862 0.9947 -178.6078 155.1049 -24.0776 -24.9475 155.8699 0.0344 179.8696 -179.4193 0.4158 0.086 -179.8376 179.9796 0.0561 -179.637 -0.0907 -0.4691 179.0772 -179.9921 0.3832 0.8023 -178.8224 0.0417 179.9034 -179.793 0.0687 -0.1021 -179.9637 179.8213 -0.0403 -0.0754 179.9154 179.6043 -0.4048 -0.7132 179.6646 178.8849 -0.7374 -0.1251 179.86 -179.6769 0.3081 -0.5388 179.7183 179.0811 -0.6618 0.3593 -179.8082 -179.6315 0.2009 0.0366 -179.796 179.6585 -0.1741 0.3913 -179.7645 -179.5938 0.2504 -0.0587 -179.9028 179.6837 -0.1604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 15959 LenP2D= 49319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.48D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00243 0.00407 0.00531 0.00617 0.00698 0.01015 0.01233 0.01457 0.01670 0.01817 0.02036 0.02048 0.02068 0.02072 0.02079 0.02090 0.02093 0.02095 0.02099 0.02101 0.02103 0.02105 0.02107 0.02109 0.02110 0.02113 0.02114 0.02114 0.02116 0.02120 0.02124 0.02127 0.02137 0.02224 0.03233 0.03477 0.03779 0.03974 0.04713 0.05317 0.05825 0.06888 0.08281 0.09128 0.09482 0.12212 0.12622 0.15765 0.15934 0.15979 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16013 0.16024 0.16094 0.17884 0.18889 0.21842 0.21983 0.21997 0.21999 0.22002 0.22023 0.22064 0.22415 0.23360 0.23508 0.23639 0.23956 0.24866 0.24978 0.25297 0.25682 0.26687 0.27878 0.29251 0.29718 0.31172 0.31400 0.32061 0.32242 0.32353 0.32549 0.33127 0.34008 0.34341 0.34413 0.34468 0.34485 0.34638 0.34840 0.34862 0.34912 0.34933 0.34951 0.34956 0.34962 0.34970 0.35070 0.35111 0.38849 0.40411 0.41502 0.41539 0.41680 0.41779 0.41948 0.43886 0.45204 0.45329 0.45445 0.45575 0.45772 0.45841 0.45902 0.45977 0.46089 0.46183 0.47115 0.49181 0.51050 0.75113 0.98401 RFO step: Lambda=-2.12852834D-08. 1 2 0.00089297 0.00000069 0.00000016 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 2.79414 1.87179 2.39434 2.39528 2.93644 2.90719 2.96897 2.90409 2.08275 2.09253 2.68051 2.67539 2.89163 2.09916 2.09106 2.83638 2.68945 2.69178 2.84534 2.66772 2.07194 2.67101 2.06672 2.68603 2.68677 2.67331 2.07057 2.67162 2.07131 2.66642 2.06187 2.65977 2.06927 2.07066 2.66721 2.06883 2.66143 2.06956 2.67268 2.07008 2.67678 2.07006 2.07112 2.67302 2.07017 2.67667 2.07020 2.07089 1.89038 1.90255 1.86724 1.93896 1.94886 1.91092 1.89535 1.95753 1.90793 1.90782 1.93289 1.91530 1.83849 2.08266 2.11685 2.08325 1.97098 1.91643 1.93043 1.88431 1.91153 1.84539 2.06412 2.10045 2.11849 2.16319 2.04153 2.07779 2.11448 2.09955 2.06901 2.09990 2.09174 2.09151 2.09771 2.07761 2.10785 2.13921 2.06519 2.07876 2.09878 2.08858 2.09582 2.10103 2.08778 2.09438 2.09577 2.09174 2.09567 2.10636 2.06171 2.11510 2.08569 2.09817 2.09932 2.10019 2.10088 2.08211 2.10395 2.05857 2.12067 2.10190 2.08825 2.09303 2.09275 2.09453 2.09590 2.09172 2.09573 2.09573 2.09635 2.09316 2.09368 2.09414 2.09488 2.09417 2.09298 2.09443 2.09577 0.98731 3.09729 -1.11991 1.08435 -3.04802 -1.04398 -0.97490 1.17591 -3.10323 -3.07451 -0.92370 1.08035 3.04058 -0.13250 -1.16231 1.94780 0.94640 -2.22667 2.51696 -0.64151 0.41468 -2.74379 -1.71728 1.40743 -2.85256 -0.74864 1.28142 1.29391 -2.88535 -0.85529 -0.72851 1.37542 -2.87771 3.10924 -0.04092 -0.00149 3.13154 -3.10872 0.02809 0.00138 3.13819 0.14102 -3.01900 -1.98115 1.14202 2.30068 -0.85934 2.91840 -0.18318 -0.20596 2.97565 -3.10076 0.04314 0.00004 -3.13925 3.11310 -0.02351 0.00948 -3.12713 3.09491 -0.03903 -0.02842 3.12083 0.00067 3.13816 -3.13236 0.00513 -0.00046 3.14069 -3.13719 0.00396 -3.13336 0.00539 0.00052 3.13927 3.13601 -0.00539 0.00180 -3.13960 0.00025 3.13878 -3.13721 0.00131 -0.00036 -3.13888 -3.14151 0.00315 -0.00881 3.13427 3.13047 -0.00964 -0.01019 3.13517 3.12627 -0.01156 -0.00242 3.14006 -3.14120 0.00128 -0.00223 3.13935 3.13917 -0.00244 0.00816 -3.13591 -3.13492 0.00420 0.00134 -3.13778 3.13917 0.00004 0.00200 -3.13948 -3.14047 0.00123 0.00031 -3.14138 -3.14126 0.00023 -0.00001 -0.00001 0.00004 0.00004 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 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0.00009 0.00011 0.00006 0.00006 0.00001 0.00000 0.00004 0.00008 -0.00001 0.00003 -0.00003 0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00005 -0.00006 -0.00004 -0.00006 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00005 -0.00005 -0.00006 0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00005 0.00004 0.00004 0.00005 -0.00005 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00012 -0.00012 0.00005 0.00000 0.00000 -0.00005 0.00006 0.00002 -0.00005 -0.00001 0.00004 -0.00007 0.00005 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0.00010 0.00007 -0.00005 0.00000 -0.00006 0.00000 0.00090 0.00069 0.00093 0.00072 -0.00012 -0.00006 0.00007 0.00012 -0.00011 -0.00016 0.00004 -0.00001 -0.00016 -0.00014 0.00005 0.00007 0.00009 0.00006 -0.00011 -0.00014 0.00015 0.00010 0.00009 0.00004 -0.00003 0.00002 0.00002 0.00006 -0.00008 -0.00005 -0.00005 -0.00002 0.00000 0.00001 -0.00006 -0.00005 0.00003 0.00006 0.00002 0.00005 0.00009 0.00013 0.00011 0.00015 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00006 -0.00002 -0.00009 -0.00005 0.00000 -0.00004 -0.00004 -0.00008 -0.00008 -0.00001 0.00005 0.00005 0.00005 0.00007 -0.00004 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00007 0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00011 -0.00009 0.00007 0.00003 -0.00002 -0.00010 0.00003 -0.00003 0.00000 0.00001 0.00004 -0.00006 0.00007 -0.00007 0.00001 0.00003 0.00013 -0.00012 0.00009 -0.00009 -0.00004 -0.00005 0.00002 0.00002 -0.00007 0.00006 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00094 -0.00090 -0.00104 0.00021 0.00023 0.00014 0.00024 0.00026 0.00017 0.00036 0.00038 0.00029 -0.00015 -0.00001 -0.00005 0.00008 -0.00012 0.00001 0.00093 0.00091 0.00076 0.00074 0.00080 0.00078 -0.00016 0.00006 0.00002 -0.00016 0.00006 0.00002 -0.00012 0.00011 0.00006 0.00008 -0.00005 -0.00005 -0.00018 -0.00002 -0.00013 0.00011 0.00001 -0.00113 -0.00103 -0.00138 -0.00128 -0.00132 -0.00123 -0.00120 -0.00110 -0.00117 -0.00108 0.00019 0.00013 0.00010 0.00004 -0.00011 -0.00004 -0.00002 0.00005 0.00111 0.00093 0.00102 0.00083 -0.00006 -0.00001 0.00007 0.00013 -0.00007 -0.00008 0.00003 0.00002 -0.00018 -0.00014 0.00001 0.00005 0.00009 0.00005 -0.00009 -0.00013 0.00010 0.00004 0.00005 -0.00002 -0.00004 0.00003 -0.00003 0.00004 -0.00010 -0.00008 -0.00005 -0.00002 -0.00004 -0.00004 -0.00012 -0.00011 0.00007 0.00009 0.00002 0.00005 0.00010 0.00012 0.00014 0.00016 0.00003 0.00003 0.00001 0.00001 0.00004 0.00004 0.00004 0.00004 -0.00006 -0.00004 -0.00009 -0.00006 -0.00002 -0.00005 -0.00004 -0.00007 2.79406 1.87177 2.39439 2.39533 2.93648 2.90726 2.96893 2.90409 2.08275 2.09253 2.68053 2.67539 2.89162 2.09915 2.09108 2.83631 2.68947 2.69178 2.84529 2.66772 2.07194 2.67102 2.06672 2.68605 2.68679 2.67333 2.07058 2.67162 2.07131 2.66643 2.06188 2.65979 2.06927 2.07066 2.66720 2.06883 2.66144 2.06957 2.67270 2.07008 2.67678 2.07006 2.07113 2.67304 2.07017 2.67668 2.07020 2.07090 1.89036 1.90266 1.86715 1.93903 1.94888 1.91091 1.89524 1.95756 1.90791 1.90782 1.93290 1.91534 1.83843 2.08273 2.11678 2.08326 1.97102 1.91657 1.93032 1.88439 1.91144 1.84534 2.06407 2.10047 2.11851 2.16312 2.04159 2.07780 2.11447 2.09959 2.06898 2.09988 2.09174 2.09154 2.09772 2.07759 2.10786 2.13918 2.06523 2.07874 2.09879 2.08856 2.09582 2.10102 2.08778 2.09438 2.09576 2.09176 2.09566 2.10637 2.06169 2.11512 2.08569 2.09818 2.09931 2.10021 2.10086 2.08212 2.10395 2.05854 2.12070 2.10190 2.08827 2.09302 2.09275 2.09455 2.09588 2.09173 2.09574 2.09571 2.09634 2.09317 2.09367 2.09414 2.09488 2.09417 2.09298 2.09443 2.09577 0.98637 3.09639 -1.12095 1.08456 -3.04779 -1.04384 -0.97467 1.17617 -3.10306 -3.07415 -0.92332 1.08063 3.04043 -0.13251 -1.16236 1.94788 0.94628 -2.22666 2.51790 -0.64060 0.41544 -2.74306 -1.71648 1.40821 -2.85272 -0.74857 1.28144 1.29375 -2.88529 -0.85527 -0.72862 1.37552 -2.87765 3.10932 -0.04097 -0.00154 3.13136 -3.10875 0.02796 0.00149 3.13820 0.13989 -3.02004 -1.98252 1.14074 2.29936 -0.86057 2.91720 -0.18428 -0.20713 2.97457 -3.10057 0.04328 0.00013 -3.13920 3.11298 -0.02356 0.00945 -3.12709 3.09602 -0.03810 -0.02740 3.12166 0.00062 3.13815 -3.13228 0.00526 -0.00053 3.14061 -3.13716 0.00399 -3.13354 0.00525 0.00053 3.13932 3.13610 -0.00534 0.00171 -3.13973 0.00036 3.13881 -3.13716 0.00129 -0.00040 -3.13885 -3.14154 0.00319 -0.00891 3.13419 3.13042 -0.00967 -0.01023 3.13513 3.12615 -0.01167 -0.00235 3.14015 -3.14117 0.00132 -0.00212 3.13946 3.13931 -0.00229 0.00819 -3.13588 -3.13491 0.00421 0.00138 -3.13774 3.13920 0.00008 0.00194 -3.13952 -3.14056 0.00117 0.00029 -3.14143 -3.14130 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.004024 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.568005e-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 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 4 33 8 10 5 6 8 7 27 28 11 12 10 29 30 9 16 17 13 14 31 15 32 19 20 18 34 18 35 21 36 22 37 38 24 39 25 40 23 41 23 42 43 26 44 26 45 46 1.4786 0.9905 1.267 1.2675 1.5539 1.5384 1.5711 1.5368 1.1021 1.1073 1.4185 1.4158 1.5302 1.1108 1.1065 1.5009 1.4232 1.4244 1.5057 1.4117 1.0964 1.4134 1.0937 1.4214 1.4218 1.4147 1.0957 1.4138 1.0961 1.411 1.0911 1.4075 1.095 1.0957 1.4114 1.0948 1.4084 1.0952 1.4143 1.0954 1.4165 1.0954 1.096 1.4145 1.0955 1.4164 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 4 1 1 1 5 5 6 4 4 4 7 7 27 4 4 11 5 5 5 10 10 29 2 2 4 8 8 16 3 3 7 6 6 14 6 6 15 10 10 19 11 11 18 12 12 18 9 9 21 9 9 22 14 14 15 13 13 24 13 13 25 16 16 23 17 17 23 21 21 22 19 19 26 20 20 26 24 24 25 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 33 5 6 8 6 8 8 7 27 28 27 28 28 11 12 12 10 29 30 29 30 30 4 9 9 16 17 17 7 13 13 14 31 31 15 32 32 19 20 20 18 34 34 18 35 35 21 36 36 22 37 37 15 38 38 24 39 39 25 40 40 23 41 41 23 42 42 22 43 43 26 44 44 26 45 45 25 46 46 108.3111 109.0079 106.985 111.0941 111.6612 109.4877 108.5953 112.158 109.3166 109.3102 110.7464 109.7386 105.338 119.3276 121.2866 119.3615 112.929 109.8036 110.6057 107.9628 109.5224 105.7328 118.2655 120.347 121.3805 123.9416 116.9708 119.0488 121.1507 120.2951 118.5457 120.3156 119.8478 119.8348 120.1901 119.0385 120.7708 122.5676 118.3267 119.1042 120.2513 119.6666 120.0817 120.3804 119.6208 119.9989 120.0787 119.8481 120.0731 120.6857 118.1275 121.1862 119.5011 120.2166 120.2821 120.3323 120.3716 119.2959 120.5472 117.9473 121.5054 120.4301 119.6481 119.9217 119.906 120.0076 120.086 119.8465 120.0767 120.0767 120.1117 119.9291 119.9591 119.9851 120.0279 119.9869 119.9191 120.0019 120.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 1 1 1 6 6 6 8 8 8 1 1 5 5 8 8 1 1 5 5 6 6 4 4 4 27 27 27 28 28 28 4 4 12 12 4 4 11 11 5 5 29 29 30 30 2 2 4 4 8 8 17 17 8 8 16 16 3 3 7 7 6 6 31 31 6 6 32 32 10 10 20 20 10 10 19 19 11 11 34 34 12 12 35 35 9 9 36 36 9 9 37 37 13 13 39 39 13 13 40 40 16 16 41 41 17 17 42 42 19 19 44 44 20 20 45 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 10 10 9 9 9 9 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 5 6 8 7 27 28 7 27 28 7 27 28 11 12 11 12 11 12 2 9 2 9 2 9 10 29 30 10 29 30 10 29 30 14 31 14 31 15 32 15 32 3 13 3 13 3 13 16 17 16 17 21 36 21 36 22 37 22 37 19 20 19 20 18 34 18 34 18 35 18 35 24 39 24 39 25 40 25 40 15 38 15 38 14 38 14 38 23 41 23 41 23 42 23 42 26 44 26 44 26 45 26 45 22 43 22 43 21 43 21 43 25 46 25 46 24 46 24 56.5689 177.4615 -64.1663 62.1285 -174.6389 -59.8157 -55.8579 67.3748 -177.802 -176.1566 -52.924 61.8993 174.2121 -7.5916 -66.5956 111.6007 54.2248 -127.5789 144.2115 -36.756 23.7596 -157.2078 -98.393 80.6396 -163.4396 -42.8936 73.42 74.1358 -165.3182 -49.0046 -41.7403 78.8057 -164.8807 178.1462 -2.3445 -0.0852 179.4241 -178.1166 1.6095 0.0791 179.8052 8.0798 -172.9761 -113.5113 65.4328 131.8193 -49.2366 167.212 -10.4952 -11.8006 170.4922 -177.6605 2.4719 0.002 -179.8655 178.3672 -1.3473 0.543 -179.1715 177.325 -2.2363 -1.6284 178.8103 0.0386 179.8033 -179.4708 0.2939 -0.0266 179.9483 -179.7479 0.227 -179.5282 0.3088 0.0299 179.8669 179.6803 -0.3088 0.1034 -179.8857 0.0146 179.8386 -179.7491 0.0749 -0.0206 -179.8445 -179.9954 0.1807 -0.5047 179.5802 179.3626 -0.5526 -0.5837 179.632 179.1219 -0.6623 -0.1386 179.9119 -179.9774 0.0732 -0.1275 179.8712 179.8611 -0.1401 0.4673 -179.6743 -179.6178 0.2406 0.0769 -179.7815 179.861 0.0026 0.1147 -179.8792 -179.9358 0.0703 0.018 -179.9881 -179.9808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 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5.020147 6.156716 0.000000 3.677961 3.103590 5.779179 2.523983 3.177531 1.403211 3.723372 2.994385 4.098654 5.134000 0.000000 2.636724 4.447982 5.841311 2.534813 3.571364 1.401016 3.562023 3.644639 4.232381 5.043848 2.428098 0.000000 5.280642 6.626773 2.363406 5.093982 3.880805 5.473986 2.567382 6.389787 7.541331 1.497174 6.014420 5.778857 0.000000 4.774928 4.405015 6.905808 3.809224 4.458108 2.422910 4.713613 4.308246 5.247009 6.116695 1.396449 2.798311 6.763057 0.000000 4.031427 5.434832 6.959492 3.817602 4.747604 2.422692 4.589303 4.782688 5.352359 6.043207 2.798762 1.397813 6.556812 2.421580 0.000000 2.730074 3.587502 6.791947 3.071593 4.480397 3.559921 5.470640 2.527703 1.402243 6.660842 4.428809 3.859986 7.935526 5.359382 4.901392 0.000000 4.062353 2.851631 6.837553 3.855958 4.760323 4.779824 6.152038 2.479047 1.406354 7.065331 5.243840 5.630626 8.517109 6.399122 6.719356 2.430125 0.000000 4.917975 5.419727 7.431836 4.316333 5.110268 2.798812 5.082787 5.053170 5.786157 6.520382 2.423489 2.423329 7.011852 1.399295 1.398107 5.563527 7.057042 0.000000 5.471462 7.243144 3.602150 5.418412 4.501045 5.478030 2.991306 6.873890 7.966988 2.541163 6.060875 5.461697 1.401886 6.573542 6.028827 8.148256 9.089537 6.559964 0.000000 6.528804 7.540129 2.825318 6.278085 4.921788 6.743072 3.805986 7.444055 8.629165 2.485586 7.166859 7.144949 1.404135 7.922196 7.904213 9.139456 9.487323 8.266546 2.426510 0.000000 3.935734 4.754626 7.968685 4.449205 5.811695 4.918657 6.787806 3.800770 2.423651 7.913481 5.750515 5.060602 9.191894 6.579672 5.987842 1.397922 2.798262 6.686878 9.392477 10.385112 0.000000 4.949243 4.228882 8.002522 5.020286 6.026932 5.860650 7.343692 3.768666 2.427433 8.251794 6.399407 6.510003 9.693026 7.451441 7.546661 2.803165 1.395502 7.972147 10.214195 10.687122 2.425076 0.000000 4.896907 5.011463 8.509474 5.259145 6.471114 5.916938 7.618152 4.283183 2.798672 8.627821 6.612680 6.270617 9.996215 7.528848 7.231185 2.423212 2.419934 7.810071 10.349962 11.096480 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1.113332 3.507806 2.175833 2.764591 3.828314 2.587102 4.186916 4.475748 4.078662 5.514967 5.738236 4.633105 4.549415 6.175486 4.924022 4.944617 5.844704 5.774854 6.330557 6.288394 6.305320 6.877564 1.759543 0.000000 2.472032 4.761845 3.007081 2.597730 2.173365 2.976436 1.115542 4.110468 5.035992 2.149934 4.003338 3.110324 2.952851 4.892926 4.197609 5.154458 6.219412 4.975655 3.002037 4.307571 6.397791 7.278025 7.354364 4.367457 5.350049 5.373812 3.072841 2.716547 0.000000 3.612454 4.583759 3.209554 2.975594 2.174021 2.907056 1.109701 4.331163 5.594984 2.173418 3.307742 3.400126 2.726171 4.061849 4.138910 5.957560 6.736167 4.427813 2.847657 3.947520 7.320405 7.963219 8.216521 4.104548 4.930116 4.993118 2.409782 3.065560 1.768122 0.000000 4.088321 2.468247 5.643754 2.724208 3.085116 2.167965 3.918823 2.786705 4.046903 5.168856 1.093157 3.419015 6.153462 2.162326 3.891887 4.699978 4.979367 3.414390 6.422117 7.169453 6.012809 6.234582 6.673931 7.613224 8.250432 8.446378 2.539829 3.974565 4.438900 3.582558 0.000000 2.232856 4.911821 5.746408 2.735903 3.766136 2.161344 3.631858 3.927397 4.284424 4.997987 3.416158 1.092480 5.727313 3.890775 2.166634 3.703355 5.681138 3.415805 5.371322 7.120100 4.786941 6.436277 6.060769 6.534532 8.033113 7.779926 4.520522 4.491644 2.887168 3.723717 4.318473 0.000000 0.982087 3.755469 4.026301 2.006377 2.548035 3.235872 3.130918 2.733051 2.959284 3.963701 4.473676 3.604104 5.236477 5.656110 4.999911 3.052044 3.974046 5.874720 5.604721 6.378702 4.097628 4.818421 4.869118 6.968876 7.606454 7.860947 3.565083 2.398247 2.718297 4.009949 4.724469 3.127455 0.000000 5.761908 4.845793 7.564417 4.678583 5.185008 3.409478 5.492962 4.984022 5.957639 6.806228 2.155801 3.887470 7.402788 1.089161 3.408958 6.190380 6.982897 2.160895 7.258066 8.460636 7.374658 8.052788 8.224827 8.193822 9.271558 9.150323 4.755097 6.220397 5.808424 4.761066 2.485552 4.979932 6.604471 0.000000 4.641344 6.442538 7.650616 4.690025 5.622973 3.408567 5.301500 5.701670 6.121671 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0.24566 0.51871 0.24502 0.51857 0.24620 0.51883 0.24673 0.51854 0.24484 0.51837 0.24529 0.6663 1.7203 -2.5748 3.1675 -127.3260 -146.5606 -149.5374 11.9105 5.3144 -1.1019 13.8153 -5.4193 -8.3960 11.9105 5.3144 -1.1019 77.8151 51.6864 9.2547 -33.4001 -45.7726 -32.2738 -5.2543 19.6116 10.8942 -16.9707 -10391.6327 -2885.6698 -1056.6935 186.3623 246.8648 -84.4973 7.0598 146.0483 27.1773 -2462.0310 -2196.6780 -625.4449 -139.0774 -12.3491 -46.4923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:26,23,18,24,25,21,22,14,15,19,20,16,17,11,12,7,5,13,9,6,10,8,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:46OO1O1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s4;s8;s3s7;s6;s6;s10;s11;s12;s9;s9;s14s15;s13;s13;s16;s17;s21s22;s19;s20;s24s25;s5;s5;s7;s7;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.599118 0.000000 4.703478 5.054338 0.000000 1.478596 2.441129 4.304845 0.000000 2.469307 2.762663 2.809565 1.553895 0.000000 2.425273 3.306211 5.192227 1.538418 2.558535 0.000000 2.993057 4.267761 2.440231 2.564681 1.536777 3.013821 0.000000 2.515303 1.267029 5.181678 1.571109 2.551834 2.525192 3.935609 0.000000 3.005783 2.404134 6.529607 2.679009 3.935978 3.353261 5.208680 1.500947 0.000000 4.253463 5.192272 1.267528 3.916395 2.556450 4.516871 1.530186 5.099264 6.430659 0.000000 3.756536 3.337913 5.661968 2.552735 3.173957 1.418464 3.705618 3.011539 3.921590 5.055900 0.000000 2.718794 4.638940 5.965286 2.575514 3.597571 1.415757 3.576973 3.684736 4.157845 5.086285 2.446573 0.000000 5.358497 6.630421 2.408159 5.165299 3.947403 5.497294 2.609699 6.477688 7.773574 1.505689 6.002594 5.792272 0.000000 4.875101 4.675682 6.755740 3.856430 4.462662 2.454880 4.692706 4.346383 5.048132 6.007198 1.411696 2.825248 6.714218 0.000000 4.130227 5.677166 7.012189 3.871698 4.773209 2.452499 4.592143 4.836915 5.233805 6.033172 2.822070 1.413439 6.527390 2.443298 0.000000 2.933328 3.704873 7.234857 3.128545 4.608748 3.462800 5.600069 2.581423 1.423196 6.943531 4.280055 3.768972 8.147720 5.177386 4.764225 0.000000 4.334786 2.800985 7.394788 3.944775 4.982349 4.653855 6.385343 2.494225 1.424430 7.480976 4.975558 5.536870 8.895992 6.063110 6.531391 2.454214 0.000000 5.030458 5.699062 7.367520 4.378246 5.131980 2.840378 5.075284 5.110996 5.617828 6.447796 2.450783 2.453107 6.959167 1.414652 1.413763 5.390355 6.766973 0.000000 5.528277 7.234411 3.704218 5.443943 4.526834 5.432915 3.005804 6.907780 8.109538 2.567393 5.964850 5.406158 1.421383 6.426637 5.912418 8.275060 9.353039 6.405906 0.000000 6.595568 7.630775 2.824471 6.406537 5.065935 6.850615 3.900507 7.610639 8.936875 2.513984 7.289897 7.206835 1.421777 8.014960 7.939986 9.397700 9.972691 8.322305 2.451062 0.000000 4.218299 4.850686 8.581834 4.537921 6.002440 4.792870 6.992717 3.858903 2.455471 8.322226 5.515246 4.935195 9.516964 6.260379 5.756684 1.411007 2.822120 6.373044 9.615156 10.760551 0.000000 5.286229 4.204180 8.712782 5.134009 6.291887 5.714325 7.633106 3.803080 2.460959 8.771636 6.074569 6.388492 10.160542 7.015277 7.288778 2.833977 1.407491 7.576794 10.553102 11.261243 2.449657 0.000000 5.241070 5.055676 9.245400 5.376510 6.726290 5.773816 7.898311 4.339199 2.840678 9.146716 6.305923 6.138193 10.441913 7.103370 6.955305 2.452093 2.444484 7.405140 10.673529 11.622362 1.414322 1.416489 0.000000 6.850506 8.636087 4.865063 6.831808 5.936597 6.728670 4.417171 8.310403 9.492516 3.854468 7.209665 6.564023 2.457387 7.513595 6.897197 9.596216 10.752795 7.368100 1.411426 2.825828 10.912147 11.937570 12.012851 0.000000 7.736275 8.968213 4.232515 7.619213 6.355318 7.915692 5.067141 8.901016 10.206308 3.817976 8.336782 8.110110 2.457717 8.907806 8.696611 10.577817 11.293660 9.081727 2.829089 1.408369 11.931980 12.565766 12.861334 2.450661 0.000000 7.848830 9.416445 5.078595 7.804561 6.724618 7.865533 5.277429 9.211770 10.457228 4.343851 8.304161 7.834206 2.838886 8.688391 8.241056 10.669311 11.649416 8.661077 2.448701 2.446171 12.003359 12.877444 13.042525 1.414500 1.416433 0.000000 3.419315 2.462876 3.022101 2.182279 1.102146 2.857222 2.185491 2.717412 4.214336 2.936238 2.950377 4.099334 4.292440 4.221178 5.090180 5.090126 5.083007 5.146398 4.940755 5.305061 6.465542 6.459603 7.054774 6.313481 6.600073 7.033014 0.000000 2.710212 2.881026 2.484492 2.186031 1.107321 3.508877 2.176529 2.793162 4.066421 2.676735 4.184713 4.494897 4.161085 5.520683 5.759684 4.844579 4.944185 6.196020 4.977613 5.079189 6.165856 6.241096 6.767119 6.360558 6.438624 6.987923 1.756851 0.000000 2.539446 4.793355 3.098527 2.684311 2.179985 3.118907 1.110826 4.188951 5.237922 2.150308 4.133855 3.288854 2.902362 5.046090 4.381914 5.369995 6.512809 5.155370 3.003187 4.225601 6.703178 7.645343 7.730157 4.348461 5.266620 5.318531 3.089488 2.643193 0.000000 3.563674 4.616710 3.210054 2.933383 2.187020 2.803400 1.106544 4.310630 5.582669 2.167389 3.222326 3.262430 2.810229 3.957667 3.990122 5.909181 6.794523 4.298488 2.823711 4.161526 7.302113 8.033662 8.256707 4.164891 5.164687 5.168125 2.470067 3.087756 1.767756 0.000000 4.157844 2.691758 5.459169 2.745940 3.078536 2.182261 3.903284 2.792536 3.870895 5.073539 1.096424 3.440967 6.155254 2.176031 3.918464 4.569824 4.696543 3.442456 6.342606 7.330194 5.796927 5.901822 6.375532 7.623658 8.460345 8.591731 2.521364 3.971821 4.542075 3.548127 0.000000 2.298979 5.057190 5.986514 2.769034 3.799780 2.168777 3.664615 3.966290 4.282713 5.108054 3.433296 1.093659 5.768118 3.918855 2.185315 3.685721 5.701242 3.447866 5.363772 7.164713 4.783661 6.464074 6.081435 6.491169 8.042454 7.752885 4.538596 4.516576 3.060650 3.595074 4.338659 0.000000 0.990506 3.656394 4.457788 2.021782 2.606062 3.290501 3.249743 2.716383 3.172257 4.238501 4.527606 3.704478 5.425330 5.739718 5.117002 3.285618 4.316660 5.988729 5.795304 6.529607 4.467018 5.266991 5.331837 7.116907 7.725516 7.983454 3.592890 2.418786 2.827737 4.048751 4.755986 3.239415 0.000000 5.863675 5.121259 7.335375 4.725481 5.184949 3.444762 5.466698 5.019334 5.735438 6.658309 2.173620 3.920930 7.338727 1.095701 3.438324 5.994665 6.583409 2.180748 7.092819 8.562380 7.012908 7.528319 7.721966 8.122808 9.430589 9.235946 4.740487 6.222079 5.952582 4.680449 2.499492 5.014518 6.682350 0.000000 4.739179 6.685244 7.750517 4.748575 5.655555 3.442536 5.311381 5.764401 6.026936 6.698340 3.918150 2.175013 7.030047 3.438273 1.096089 5.353750 7.340036 2.179379 6.243567 8.434684 6.201449 7.980564 7.482044 7.080073 9.070142 8.471831 6.071716 6.596383 4.927637 4.727441 5.014544 2.514748 5.713041 4.346959 0.000000 2.330928 4.063021 6.895651 2.775004 4.297616 2.888640 5.029387 2.820552 2.182128 6.437265 3.936003 2.875034 7.515642 4.745518 3.911832 1.091096 3.444914 4.741174 7.500393 8.819143 2.173563 3.925057 3.439813 8.773210 9.922706 9.904777 4.911723 4.668008 4.660117 5.274429 4.454588 2.649105 2.921519 5.683990 4.415186 0.000000 4.825994 2.431370 7.163173 4.206160 4.951621 5.016993 6.448934 2.647790 2.167651 7.399338 5.152389 6.090795 8.863898 6.304566 7.091585 3.436430 1.095012 7.190592 9.453456 9.846768 3.916828 2.185460 3.445549 10.864127 11.205596 11.669759 4.864863 4.823559 6.739709 6.877925 4.645928 6.345014 4.719344 6.706680 7.986056 4.336954 0.000000 6.091818 6.715813 8.315748 5.473949 6.188051 3.936120 6.042888 6.168291 6.610484 7.353428 3.443970 3.446480 7.732518 2.182230 2.182131 6.319627 7.707093 1.095744 7.058059 9.067402 7.191264 8.440858 8.210844 7.880897 9.719664 9.188814 6.154208 7.264358 6.115688 5.186436 4.347318 4.355565 7.059435 2.515310 2.514330 5.677411 8.138816 0.000000 4.859686 6.776917 4.060638 4.800202 4.146438 4.590149 2.637908 6.321683 7.440107 2.804247 5.180605 4.408035 2.189159 5.562616 4.852000 7.490375 8.744296 5.415924 1.094778 3.448490 8.807699 9.892602 9.923596 2.168607 3.923811 3.435648 4.627456 4.768593 2.474844 2.255012 5.701554 4.383384 5.281008 6.303278 5.151040 6.657704 8.936778 6.070603 0.000000 6.786813 7.464825 2.456850 6.538585 5.092010 7.173052 4.195282 7.577733 8.923629 2.673561 7.580655 7.697278 2.163404 8.433376 8.538774 9.516333 9.841875 8.884097 3.432089 1.095165 10.869141 11.150167 11.621856 3.920667 2.189735 3.449137 5.251758 4.909300 4.635631 4.622046 7.476898 7.666971 6.589934 8.945173 9.119170 9.046516 9.617081 9.688596 4.339815 0.000000 4.660946 5.823225 9.238370 5.181576 6.685100 5.269449 7.507944 4.749003 3.446218 8.874149 6.073284 5.118272 9.967255 6.662534 5.806435 2.172585 3.917542 6.546786 9.935248 11.246231 1.095439 3.442345 2.178515 11.169064 12.348252 12.315657 7.232047 6.900044 7.087537 7.771912 6.508071 4.842324 4.979505 7.462455 6.061702 2.499672 5.012210 7.278249 9.073371 11.434589 0.000000 6.302429 4.848429 9.450992 6.088282 7.140210 6.704360 8.542010 4.667236 3.452376 9.609705 6.956627 7.443504 11.035432 7.886156 8.318639 3.929405 2.173282 8.525393 11.499940 12.082816 3.443112 1.095429 2.182224 12.895554 13.415649 13.792222 7.221183 7.016786 8.613890 8.960743 6.673446 7.549150 6.212056 8.307261 9.029964 5.020481 2.522403 9.363175 10.876938 11.902694 4.348532 0.000000 6.235696 6.124680 10.310860 6.449787 7.812262 6.794819 8.960420 5.434975 3.936666 10.212252 7.313527 7.060258 11.492860 8.025443 7.795835 3.443897 3.437719 8.253786 11.696182 12.675965 2.180636 2.182588 1.095990 13.019662 13.904618 14.065507 8.150730 7.835314 8.747831 9.314319 7.407290 6.962407 6.310072 8.617527 8.237926 4.343449 4.354666 8.993206 10.927534 12.679044 2.510012 2.514892 0.000000 7.250556 9.232745 5.835701 7.291912 6.577942 6.996539 5.048324 8.814884 9.919705 4.740274 7.473343 6.631108 3.449038 7.600058 6.774405 9.892993 11.234626 7.266917 2.176029 3.921315 11.165732 12.365966 12.337536 1.095488 3.443379 2.179119 6.979778 7.102807 4.860419 4.654811 8.009076 6.548532 7.620219 8.213696 6.804261 8.998641 11.424733 7.657544 2.493698 5.016135 11.331452 13.360276 13.314115 0.000000 8.689318 9.778556 4.883323 8.565413 7.239090 8.932935 6.035384 9.784857 11.106598 4.687773 9.324183 9.177716 3.449587 9.918686 9.781683 11.533328 12.140093 10.140133 3.924589 2.174350 12.884967 13.425321 13.772247 3.443272 1.095501 2.181169 7.435322 7.226849 6.268394 6.182047 9.381915 9.104594 8.608460 10.401434 10.165027 10.914065 11.995916 10.772993 5.019303 2.528937 13.327413 14.240356 14.817434 4.348370 0.000000 8.866272 10.499312 6.150114 8.856256 7.808419 8.853673 6.346902 10.282208 11.512940 5.439652 9.272125 8.741826 3.934754 9.566877 9.054568 11.681514 12.722213 9.464387 3.441036 3.439096 13.001651 13.939105 14.070922 2.179893 2.182462 1.095869 8.108840 8.081427 6.345452 6.186973 9.591181 8.647100 9.016042 10.086559 9.203247 10.884744 12.756674 9.911740 4.338014 4.358655 13.273361 14.864559 15.084024 2.509534 2.513209 0.000000 0.3870907 0.0972917 0.0865396 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= 284 284 284 284 284 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 15834 LenP2D= 48913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.92D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 282 282 283 283 283 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1112.19882726541 -1112.34892139479 -0.150094129386 -1112.50607154897 -0.157150154174 -1111.49836227134 1.007709277627 -1112.53390270345 -1.035540432108 -1112.63454821352 -0.100645510077 -1112.63635897684 -0.001810763314 -1112.63665816631 -0.000299189474 -1112.63668312061 -0.000024954300 -1112.63668895406 -0.000005833446 -1112.63690547279 -0.000216518737 -1112.63691850230 -0.000013029509 -1112.63691709237 0.000001409931 -1112.63691868360 -0.000001591225 -1112.63691872678 -0.000000043184 -1112.63691872758 -0.000000000802 -1112.63691872774 -0.000000000154 -1112.63691872775 -0.000000000016 -1112.63691873 18 1.108302338169e+03 -6.869375326044e+03 2.509960897208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. 2.62149585e-01 6.76828137e-01 -1.01298533e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006704679 -0.002458693 -0.022092596 0.003402494 -0.009844111 0.076285582 -0.011263313 -0.072726951 0.019904130 -0.005570999 -0.004539751 0.004571927 0.000502736 -0.003991813 0.011833465 0.000010282 -0.005544208 0.002756385 -0.006269355 0.011676769 -0.001222851 0.001697119 0.010367646 -0.060653431 0.005660852 -0.000559328 0.003690372 0.013810920 0.063673787 -0.018010810 0.000200471 -0.003983743 0.008555801 0.000226367 -0.003238200 -0.010779716 -0.006965003 -0.005503952 0.002825937 0.000018127 0.004422011 0.008877810 0.000697178 0.004873361 -0.007141821 0.003771446 0.011282962 -0.010974371 0.000309960 -0.004896137 0.009567373 0.000273052 0.011555769 0.000320985 -0.005452875 0.007598512 -0.003197282 0.002630466 -0.009539861 0.005305580 -0.001210081 0.005924898 -0.007173742 -0.005165452 -0.006787859 0.005251252 -0.010081409 -0.003500495 -0.005575382 0.000972282 0.007885723 -0.006328239 0.005605834 -0.006932317 0.005073748 0.010458420 0.004600146 -0.002765100 -0.000747438 0.000257848 -0.004705345 -0.000469149 0.002794979 -0.002277286 0.000953770 -0.001858004 0.002029303 0.001335299 -0.002878431 -0.002012831 -0.000294826 -0.001077126 0.001156959 -0.000145528 -0.000979107 0.000323349 -0.000178172 -0.006452738 0.000327289 -0.000177802 0.002148979 0.003916831 0.000396201 0.002622840 -0.004218280 -0.003010977 -0.001560065 0.001228505 0.001566377 -0.000048899 0.001437471 0.000025363 0.005132720 0.000170017 -0.003165123 0.001937227 -0.000986090 -0.001642955 -0.000562708 0.000362450 -0.001321107 0.002220619 -0.003654968 -0.002736652 -0.003257274 0.001724947 -0.003572685 -0.001215926 -0.002024367 0.000809141 0.003488452 -0.002834658 0.003511912 -0.001937946 0.001873536 0.003890155 0.001410400 -0.000741837 0.076285582 0.013007154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1112.65478374982 -1112.65480218138 -0.000018431561 -1112.65480207427 0.000000107108 -1112.65480229160 -0.000000217328 -1112.65480231723 -0.000000025630 -1112.65480232652 -0.000000009294 -1112.65480232678 -0.000000000255 -1112.65480232669 0.000000000090 -1112.65480232671 -0.000000000023 -1112.65480233 9 1.106973915029e+03 -6.818975160137e+03 2.485621861156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779206 -18.761741 -18.751998 -9.994372 -9.987990 -9.980109 -9.925633 -9.923602 -9.922995 -9.921348 -9.921267 -9.920852 -9.918573 -9.916815 -9.916151 -9.915967 -9.915588 -9.914874 -9.914001 -9.911158 -9.910867 -9.910352 -9.908771 -9.906984 -9.904133 -9.899040 -0.961944 -0.946924 -0.945383 -0.787574 -0.786723 -0.783813 -0.732484 -0.706657 -0.697191 -0.686886 -0.684562 -0.682524 -0.678410 -0.643015 -0.598170 -0.574477 -0.562707 -0.555179 -0.552709 -0.546759 -0.528562 -0.505361 -0.496722 -0.476329 -0.467859 -0.462094 -0.440066 -0.433270 -0.423829 -0.415893 -0.411379 -0.408937 -0.402830 -0.399595 -0.392066 -0.390244 -0.383639 -0.383125 -0.378231 -0.375524 -0.372208 -0.358830 -0.352700 -0.344945 -0.334861 -0.326521 -0.325117 -0.321962 -0.318667 -0.314209 -0.312776 -0.308058 -0.306553 -0.303674 -0.296740 -0.287479 -0.254345 -0.239080 -0.238800 -0.235599 -0.235241 -0.230257 -0.228510 -0.201708 -0.200936 -0.103610 -0.094745 -0.048001 -0.047220 -0.042540 -0.040900 -0.015369 -0.007787 0.037767 0.077065 0.085138 0.089788 0.092742 0.097376 0.100684 0.102639 0.107916 0.122085 0.123170 0.123427 0.128946 0.131446 0.132176 0.138684 0.142981 0.147685 0.154288 0.156572 0.159579 0.161783 0.173323 0.178157 0.181818 0.187512 0.195842 0.204452 0.205290 0.210917 0.213207 0.216396 0.220684 0.223205 0.238412 0.244236 0.249968 0.255046 0.261816 0.263866 0.269550 0.271108 0.273171 0.275129 0.278077 0.285580 0.291119 0.295702 0.304902 0.305889 0.312006 0.315919 0.321211 0.323789 0.328504 0.335580 0.342384 0.347107 0.349924 0.352990 0.356413 0.358540 0.360227 0.365040 0.368389 0.374544 0.378093 0.380926 0.382264 0.387152 0.392086 0.393583 0.400249 0.403683 0.405669 0.409465 0.415110 0.417333 0.419881 0.422372 0.424917 0.433848 0.442670 0.449505 0.455164 0.466802 0.471009 0.476194 0.479077 0.483723 0.487965 0.504704 0.520758 0.526620 0.529005 0.531792 0.538362 0.551233 0.561561 0.578526 0.582918 0.593403 0.601749 0.610362 0.611802 0.614895 0.620897 0.624511 0.631111 0.632664 0.646387 0.657545 0.668140 0.671606 0.688793 0.708675 0.717681 0.723420 0.734726 0.740378 0.766697 0.785956 0.792000 0.809374 0.814686 0.828742 0.848906 0.879607 0.891472 0.894010 0.903240 0.911480 0.918829 0.927285 0.933230 0.942975 0.957547 0.966400 0.972547 0.978750 0.989943 0.995076 1.002987 1.011376 1.020426 1.044973 1.048013 1.071197 1.088146 1.102672 1.110071 1.127122 1.131731 1.152054 1.163128 1.174006 1.191658 1.207004 1.218455 1.225676 1.283359 1.297313 1.300637 1.308912 1.328002 1.371645 1.381153 1.394709 1.475021 1.492765 1.523319 1.530957 1.668773 1.739577 1.794579 22.277897 22.352133 22.378871 22.497318 22.513593 22.544005 22.546270 22.549444 22.557893 22.586026 22.603030 22.613298 22.651061 22.662292 22.677541 22.677842 22.684946 22.694145 22.702887 22.715850 22.769027 22.773774 22.778941 41.545218 41.558456 41.569112 29.117172 29.116477 29.117098 15.954432 15.955693 15.958368 15.953439 15.954159 15.953382 15.956030 15.955972 15.954409 15.955510 15.955654 15.955375 15.953978 15.955198 15.954386 15.954437 15.955700 15.955452 15.956275 15.954305 15.954456 15.954685 15.955738 2.516819 2.609536 2.606447 1.510577 1.519339 1.505334 1.575688 1.631189 1.628628 1.603090 1.615644 1.612977 1.608324 1.666777 1.572170 1.596183 1.477819 1.448905 1.471533 1.496303 1.540425 1.518559 1.295600 1.191338 1.198918 1.332266 1.380047 1.357328 1.129877 1.386564 1.373258 1.459961 1.363350 1.369775 1.358042 1.392749 1.196634 1.277134 1.525902 1.489627 1.859653 1.330587 1.643178 1.333613 1.355848 1.135008 1.299187 1.437249 1.359650 1.577377 1.555580 1.430032 1.438239 1.422838 1.456677 1.810836 2.097905 1.341590 1.270722 1.285618 1.236234 1.174891 1.336825 2.316495 2.252709 1.801926 1.733747 1.384015 1.390332 1.414441 1.429417 1.714661 1.715793 1.540077 1.420957 1.436876 1.644696 1.221607 1.579133 1.724813 1.502338 1.229788 1.305603 1.243117 1.160750 1.255572 1.226517 1.271454 1.209594 1.423761 1.486957 1.445572 1.433787 1.406424 1.390441 1.562956 1.373819 1.554249 1.762966 1.153738 1.187215 1.568419 1.304090 1.037302 1.147489 1.319341 1.381671 1.668242 1.367155 1.591339 1.308159 1.398173 1.341930 1.496598 1.416219 1.333316 1.335217 1.559616 1.619858 1.432811 1.813159 1.565040 1.459777 1.478446 1.535713 1.617388 1.451119 1.611564 1.799821 1.558452 1.729677 1.636469 1.738932 1.868566 1.522444 1.668846 1.663466 1.924633 1.923018 1.628237 1.565147 1.549991 1.806500 1.813106 1.696315 1.839373 2.009508 1.632586 1.801697 2.070322 1.925449 2.001115 2.198833 2.037385 2.074695 2.066042 1.829950 2.210467 1.998364 1.959573 2.135531 1.871708 1.702227 1.878027 2.119246 2.085966 2.160672 2.373592 2.106446 1.789945 2.225236 1.983260 2.210048 2.121959 2.270407 2.169392 2.846905 2.789690 2.785360 2.649593 2.306315 2.252429 2.499261 1.975078 2.155808 2.131143 2.413535 2.352829 2.616198 2.733734 2.594441 2.652726 2.494614 2.680116 2.364715 2.342637 2.662917 2.262173 2.589367 2.752912 2.824467 2.775835 2.915428 2.830821 2.904103 2.837500 2.944322 2.913841 2.870340 2.936577 2.937338 2.945020 2.860953 2.885841 2.923438 2.875325 2.961143 2.990276 3.048914 3.015626 3.022555 2.869252 2.702796 2.782786 2.618909 2.634881 2.793285 2.662324 2.798281 2.629179 2.666416 2.737097 2.753192 2.825299 2.794084 3.019923 2.850454 2.858419 2.908517 2.894382 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 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AuxInfo=1/0/N:26,23,18,24,25,21,22,14,15,19,20,16,17,11,12,7,5,13,9,6,10,8,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:46OO1O1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s4;s8;s3s7;s6;s6;s10;s11;s12;s9;s9;s14s15;s13;s13;s16;s17;s21s22;s19;s20;s24s25;s5;s5;s7;s7;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000286674 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C23H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.2442999999998 0 1 AuxInfo=1/0/N:26,23,18,24,25,21,22,14,15,19,20,16,17,11,12,7,5,13,9,6,10,8,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:46OO1O1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s4;s8;s3s7;s6;s6;s10;s11;s12;s9;s9;s14s15;s13;s13;s16;s17;s21s22;s19;s20;s24s25;s5;s5;s7;s7;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11487.inp" -scrdir="/scratch/" chk=000286674-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 000286674 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000151 0.000046 0.080670 0.025484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.251188e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2113.7245588198 300 704 300 91 91 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 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5.099264 6.430658 0.000000 3.756536 3.337913 5.661968 2.552735 3.173957 1.418464 3.705619 3.011540 3.921591 5.055900 0.000000 2.718794 4.638940 5.965286 2.575514 3.597571 1.415757 3.576974 3.684736 4.157844 5.086285 2.446573 0.000000 5.358497 6.630421 2.408159 5.165299 3.947403 5.497295 2.609699 6.477688 7.773574 1.505689 6.002594 5.792273 0.000000 4.875101 4.675682 6.755740 3.856430 4.462662 2.454881 4.692707 4.346383 5.048132 6.007197 1.411696 2.825248 6.714218 0.000000 4.130227 5.677167 7.012189 3.871698 4.773210 2.452499 4.592143 4.836916 5.233805 6.033172 2.822071 1.413439 6.527390 2.443299 0.000000 2.933327 3.704873 7.234857 3.128545 4.608748 3.462800 5.600069 2.581422 1.423196 6.943530 4.280055 3.768972 8.147720 5.177386 4.764225 0.000000 4.334786 2.800985 7.394788 3.944774 4.982349 4.653855 6.385343 2.494224 1.424430 7.480976 4.975558 5.536870 8.895992 6.063110 6.531392 2.454214 0.000000 5.030458 5.699062 7.367520 4.378246 5.131980 2.840378 5.075285 5.110996 5.617828 6.447796 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3.446480 7.732518 2.182230 2.182131 6.319627 7.707093 1.095744 7.058059 9.067402 7.191263 8.440857 8.210844 7.880898 9.719665 9.188814 6.154209 7.264357 6.115689 5.186437 4.347318 4.355565 7.059435 2.515310 2.514330 5.677411 8.138816 0.000000 4.859687 6.776917 4.060639 4.800202 4.146438 4.590149 2.637908 6.321683 7.440107 2.804248 5.180605 4.408035 2.189159 5.562616 4.852000 7.490375 8.744296 5.415924 1.094778 3.448490 8.807699 9.892602 9.923597 2.168607 3.923812 3.435649 4.627456 4.768593 2.474845 2.255012 5.701554 4.383385 5.281008 6.303277 5.151039 6.657704 8.936778 6.070603 0.000000 6.786814 7.464825 2.456850 6.538585 5.092010 7.173052 4.195281 7.577734 8.923629 2.673561 7.580655 7.697279 2.163405 8.433376 8.538774 9.516333 9.841875 8.884098 3.432089 1.095165 10.869141 11.150167 11.621856 3.920667 2.189736 3.449138 5.251758 4.909300 4.635632 4.622046 7.476898 7.666972 6.589933 8.945173 9.119170 9.046517 9.617081 9.688597 4.339815 0.000000 4.660946 5.823225 9.238370 5.181576 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9.314318 7.407289 6.962406 6.310072 8.617527 8.237926 4.343449 4.354665 8.993205 10.927534 12.679044 2.510012 2.514891 0.000000 7.250556 9.232744 5.835701 7.291912 6.577942 6.996539 5.048323 8.814884 9.919705 4.740274 7.473343 6.631108 3.449038 7.600058 6.774405 9.892993 11.234625 7.266917 2.176029 3.921315 11.165731 12.365965 12.337536 1.095488 3.443379 2.179119 6.979778 7.102806 4.860419 4.654811 8.009076 6.548532 7.620218 8.213696 6.804261 8.998641 11.424733 7.657544 2.493698 5.016136 11.331452 13.360276 13.314114 0.000000 8.689319 9.778556 4.883323 8.565414 7.239090 8.932936 6.035384 9.784858 11.106599 4.687774 9.324184 9.177717 3.449587 9.918686 9.781683 11.533328 12.140093 10.140133 3.924589 2.174351 12.884967 13.425321 13.772248 3.443272 1.095500 2.181169 7.435322 7.226849 6.268395 6.182047 9.381916 9.104594 8.608460 10.401434 10.165028 10.914065 11.995917 10.772993 5.019303 2.528937 13.327414 14.240356 14.817434 4.348370 0.000000 8.866273 10.499312 6.150115 8.856256 7.808419 8.853674 6.346902 10.282208 11.512941 5.439653 9.272125 8.741826 3.934754 9.566878 9.054569 11.681514 12.722213 9.464387 3.441036 3.439097 13.001651 13.939106 14.070923 2.179893 2.182462 1.095869 8.108840 8.081427 6.345453 6.186973 9.591182 8.647101 9.016042 10.086558 9.203247 10.884744 12.756675 9.911741 4.338014 4.358656 13.273361 14.864559 15.084024 2.509534 2.513209 0.000000 C23H20O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:26,23,18,24,25,21,22,14,15,19,20,16,17,11,12,7,5,13,9,6,10,8,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:46OO1O1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s2s4;s8;s3s7;s6;s6;s10;s11;s12;s9;s9;s14s15;s13;s13;s16;s17;s21s22;s19;s20;s24s25;s5;s5;s7;s7;s11;s12;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3870907 0.0972917 0.0865396 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= 19306 NPrTT= 99396 LenC2= 15834 LenP2D= 48913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.92D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 279 281 281 283 283 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1112.22732690226 -1112.36436230703 -0.137035404770 -1112.47479427090 -0.110431963868 -1111.66472167504 0.810072595859 -1112.58899157419 -0.924269899146 -1112.65244695299 -0.063455378800 -1112.65443568717 -0.001988734179 -1112.65472948576 -0.000293798596 -1112.65476736487 -0.000037879106 -1112.65478116002 -0.000013795154 -1112.65468199033 0.000099169695 -1112.65469440419 -0.000012413863 -1112.65469030125 0.000004102943 -1112.65469476268 -0.000004461433 -1112.65469495397 -0.000000191289 -1112.65469495490 -0.000000000929 -1112.65469495507 -0.000000000175 -1112.65469495514 -0.000000000069 -1112.65469495516 -0.000000000012 -1112.65469496 19 1.106974548733e+03 -6.818976179743e+03 2.485622377235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 402653184 MDV= 402467387 LenX= 402467387 LenY= 402376946 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652420 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= 700000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 5.54D+02 1.07D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.62D+02 1.69D+00. 138 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 5.52D-01 6.17D-02. 138 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 2.04D-04 1.03D-03. 105 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 6.70D-08 1.95D-05. 12 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 7.42D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 2.46D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 672 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.341 22.266 246.575 6.216 -30.763 190.792 499.349 41.998 506.924 16.201 -122.079 428.246 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8564.100S 2018-04-16T08:46:22.000+02:00 -18.77920 -18.76174 -18.75198 -9.99437 -9.98797 -9.98010 -9.92563 -9.92360 -9.92298 -9.92134 -9.92126 -9.92084 -9.91856 -9.91681 -9.91615 -9.91596 -9.91558 -9.91487 -9.91399 -9.91115 -9.91087 -9.91035 -9.90878 -9.90697 -9.90413 -9.89904 -0.96194 -0.94692 -0.94538 -0.78757 -0.78672 -0.78381 -0.73248 -0.70665 -0.69719 -0.68688 -0.68456 -0.68252 -0.67841 -0.64301 -0.59817 -0.57448 -0.56270 -0.55518 -0.55271 -0.54676 -0.52856 -0.50536 -0.49672 -0.47632 -0.46785 -0.46209 -0.44006 -0.43327 -0.42383 -0.41589 -0.41138 -0.40893 -0.40283 -0.39959 -0.39206 -0.39024 -0.38363 -0.38313 -0.37823 -0.37552 -0.37221 -0.35883 -0.35270 -0.34494 -0.33486 -0.32652 -0.32511 -0.32196 -0.31866 -0.31420 -0.31277 -0.30806 -0.30655 -0.30367 -0.29674 -0.28748 -0.25434 -0.23908 -0.23880 -0.23560 -0.23524 -0.23026 -0.22851 -0.20170 -0.20093 -0.10361 -0.09474 -0.04800 -0.04722 -0.04254 -0.04090 -0.01536 -0.00778 0.03777 0.07707 0.08515 0.08980 0.09275 0.09738 0.10069 0.10265 0.10792 0.12209 0.12318 0.12343 0.12895 0.13145 0.13217 0.13869 0.14299 0.14770 0.15429 0.15657 0.15959 0.16178 0.17333 0.17816 0.18182 0.18752 0.19586 0.20445 0.20529 0.21092 0.21319 0.21639 0.22070 0.22321 0.23840 0.24423 0.24997 0.25506 0.26185 0.26391 0.26958 0.27113 0.27319 0.27513 0.27810 0.28556 0.29116 0.29572 0.30490 0.30591 0.31198 0.31594 0.32122 0.32381 0.32851 0.33560 0.34240 0.34711 0.34990 0.35300 0.35643 0.35854 0.36024 0.36505 0.36840 0.37457 0.37809 0.38092 0.38229 0.38715 0.39212 0.39361 0.40029 0.40370 0.40570 0.40949 0.41511 0.41733 0.41989 0.42238 0.42492 0.43386 0.44267 0.44952 0.45517 0.46681 0.47103 0.47620 0.47909 0.48373 0.48798 0.50471 0.52078 0.52663 0.52902 0.53182 0.53836 0.55126 0.56157 0.57853 0.58294 0.59342 0.60177 0.61037 0.61182 0.61489 0.62090 0.62450 0.63111 0.63267 0.64642 0.65755 0.66818 0.67164 0.68881 0.70866 0.71768 0.72342 0.73473 0.74039 0.76668 0.78597 0.79195 0.80938 0.81472 0.82876 0.84890 0.87961 0.89146 0.89400 0.90323 0.91147 0.91883 0.92730 0.93322 0.94299 0.95754 0.96641 0.97256 0.97877 0.98996 0.99510 1.00298 1.01132 1.02044 1.04497 1.04802 1.07120 1.08816 1.10268 1.11008 1.12712 1.13173 1.15207 1.16314 1.17401 1.19167 1.20700 1.21846 1.22567 1.28337 1.29731 1.30063 1.30890 1.32800 1.37163 1.38115 1.39471 1.47503 1.49277 1.52332 1.53096 1.66880 1.73957 1.79457 22.27790 22.35214 22.37887 22.49733 22.51360 22.54401 22.54627 22.54945 22.55789 22.58603 22.60303 22.61330 22.65107 22.66230 22.67754 22.67785 22.68495 22.69415 22.70289 22.71585 22.76904 22.77378 22.77894 41.54523 41.55846 41.56912 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.475362 -0.207078 -0.221902 0.009480 -0.489272 0.385867 -0.520608 0.068418 0.256653 0.120867 -0.381862 -0.407226 0.277903 -0.241348 -0.234204 -0.317280 -0.354485 -0.241857 -0.340817 -0.348010 -0.256540 -0.237184 -0.225381 -0.251448 -0.232462 -0.224588 0.258185 0.249114 0.255789 0.254666 0.263675 0.286175 0.352572 0.228695 0.226456 0.287013 0.275981 0.229213 0.251520 0.278115 0.230808 0.233020 0.232657 0.230281 0.232965 0.232822 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C C C C C C C C C C C C C C C -0.122789 -0.207078 -0.221902 0.009480 0.018027 0.385867 -0.010153 0.068418 0.256653 0.120867 -0.118187 -0.121051 0.277903 -0.012654 -0.007748 -0.030267 -0.078504 -0.012644 -0.089296 -0.069894 -0.025731 -0.004164 0.007277 -0.021167 0.000503 0.008234 0.00000 -2.00530323e-02 1.18995674e+00 -1.12559293e+00 3.16340835e+02 2.22659849e+01 2.46575446e+02 6.21566751e+00 -3.07628863e+01 1.90792140e+02 -13.4510 -5.7105 -3.4440 -0.0009 -0.0005 0.0005 9.1590 14.7537 23.6472 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9993 14.7348 23.5018 33.6570 40.8449 50.9319 56.6356 87.6779 114.1318 118.2722 145.2788 154.3056 165.5235 186.1683 204.1185 245.4841 267.4320 273.1489 314.2491 346.1492 358.4297 384.2855 398.7377 400.0204 404.7222 411.1331 417.5321 448.3365 477.6020 490.6631 508.1149 570.6749 578.8506 613.2699 613.6780 615.5624 637.9583 655.6047 689.2187 694.6529 697.0094 700.9921 711.8774 754.6605 766.2144 781.5446 792.2333 816.4709 836.8445 855.4956 859.8384 866.3288 907.5370 939.0458 944.1834 949.3000 979.7623 988.4617 989.0170 989.7829 989.9268 991.3394 991.6645 1000.6075 1006.2940 1007.6078 1011.1589 1024.1042 1026.9672 1032.0181 1046.5256 1071.6250 1084.1065 1087.4480 1092.2608 1108.0664 1144.3242 1152.5426 1172.6723 1172.8244 1173.8600 1187.9417 1189.6276 1194.7064 1212.9721 1242.8580 1251.9717 1290.4788 1311.0895 1316.9374 1321.3140 1330.7404 1356.0544 1380.5797 1385.9431 1387.3021 1432.8319 1434.4308 1435.2738 1436.6952 1460.6165 1475.9590 1479.3943 1480.6545 1550.7267 1569.4341 1587.5669 1590.1229 1598.5311 1607.4056 1610.5321 1612.5257 2966.3364 3007.6322 3031.0346 3086.6925 3123.7652 3127.9373 3128.2971 3130.6881 3138.1889 3141.4449 3143.6941 3149.4666 3154.5979 3158.8479 3159.0577 3166.4904 3168.9654 3170.0356 3199.3880 3569.1391 5.7990 6.0355 4.5580 5.3549 3.9077 5.0656 4.3260 5.6623 3.8227 5.9202 4.3339 7.0792 2.9595 3.6294 4.7170 4.6594 5.1219 5.1871 1.4400 2.4217 5.9256 7.0255 2.8587 2.8122 2.9038 4.5479 3.2615 4.3804 5.3494 3.6817 4.7105 3.0597 3.5468 6.4274 6.4522 6.4198 6.4103 6.5487 2.8146 5.3218 1.8291 2.1054 1.7484 1.5034 1.8968 3.1425 2.0161 2.8540 4.4783 1.2536 1.2499 1.2447 2.7507 1.4347 1.4147 1.5180 5.3571 2.3766 2.6530 2.3147 5.4043 1.4806 1.7733 1.4824 1.9430 1.3475 1.5710 2.4154 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