Gaussian 09 GINC-KIMIK2034 CBGUSER 000221865 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.23169999999976 0 1 AuxInfo=1/0/N:26,27,22,24,23,25,17,19,18,20,16,14,15,8,9,11,12,21,10,13,5,7,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(16,17)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:44O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5;s8;s9;s6s10;s10;s13;s14;s11;s12;s11;s12;s7s15s16;s17;s18;s19;s20;s22s24;s23s25;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8931.inp" -scrdir="/scratch/" chk=000221865.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221865 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 27 6 6 7 7 8 9 10 13 21 11 28 29 12 30 31 13 14 17 19 18 20 15 16 32 21 33 21 34 22 35 23 36 24 37 25 38 26 39 27 40 26 41 27 42 43 44 1.2205 1.227 1.2226 1.2208 1.4921 1.4961 1.3668 1.4568 1.4609 1.5099 1.1185 1.1249 1.5101 1.1193 1.1177 1.4396 1.4493 1.4016 1.4029 1.4024 1.4021 1.4091 1.3671 1.0924 1.3902 1.1059 1.425 1.098 1.3975 1.0899 1.3974 1.09 1.3973 1.0915 1.3981 1.0888 1.3984 1.0891 1.3988 1.0901 1.3986 1.09 1.3983 1.0899 1.0889 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 1 1 2 3 3 4 5 5 5 11 11 28 5 5 5 12 12 30 5 5 13 8 8 17 9 9 18 6 6 10 10 10 16 13 13 21 14 14 21 11 11 22 12 12 23 11 11 24 12 12 25 7 7 15 17 17 26 18 18 27 19 19 26 20 20 27 22 22 24 23 23 25 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 27 27 27 9 10 10 2 13 13 4 21 21 11 28 29 28 29 29 12 30 31 30 31 31 13 14 14 17 19 19 18 20 20 10 15 15 16 32 32 21 33 33 21 34 34 22 35 35 23 36 36 24 37 37 25 38 38 15 16 16 26 39 39 27 40 40 26 41 41 27 42 42 24 43 43 25 44 44 113.6995 124.9783 121.2834 123.5275 118.0959 118.317 124.632 117.5021 117.8658 113.5136 108.8119 109.1621 107.9966 111.7071 105.2787 112.1917 110.556 107.8321 109.8264 111.2867 104.89 125.4806 118.71 115.7626 120.9425 119.2127 119.7918 120.4039 119.7409 119.8484 124.5989 115.1554 120.0574 121.7751 118.8616 119.3538 120.5529 119.379 120.0481 120.0193 121.5329 118.447 119.9803 120.2346 119.785 119.9522 120.3674 119.6789 119.9874 120.4647 119.5453 119.9485 120.5212 119.5298 120.7506 119.5213 119.695 120.2112 119.8191 119.9697 120.1898 119.8306 119.9795 120.182 119.7306 120.0855 120.181 119.8341 119.9849 119.844 120.1066 120.0492 119.88 120.052 120.068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 1 1 2 2 3 3 4 4 5 5 28 28 29 29 5 5 30 30 31 31 5 5 14 14 5 5 13 13 8 8 19 19 8 8 17 17 9 9 20 20 9 9 18 18 6 6 10 10 10 10 32 32 13 13 33 33 14 14 34 34 11 11 35 35 12 12 36 36 11 11 37 37 12 12 38 38 17 17 39 39 18 18 40 40 19 19 41 41 20 20 42 42 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 21 21 21 21 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 11 28 29 11 28 29 12 30 31 12 30 31 13 14 13 14 10 15 10 15 15 16 15 16 17 19 17 19 17 19 18 20 18 20 18 20 6 15 6 15 16 32 16 32 22 35 22 35 24 37 24 37 23 36 23 36 25 38 25 38 21 33 21 33 21 34 21 34 7 16 7 16 7 15 7 15 26 39 26 39 27 40 27 40 26 41 26 41 27 42 27 42 24 43 24 43 25 44 25 44 22 43 22 43 23 44 23 44 125.6465 5.3701 -109.0291 -52.1048 -172.3811 73.2197 -71.3238 165.7072 51.5703 106.5203 -16.4487 -130.5857 -14.1853 163.2151 168.2241 -14.3754 158.94 -26.0655 -23.766 151.2285 -178.8194 -0.9185 1.3116 179.2124 -50.3129 132.3404 70.4238 -106.9229 -174.2646 8.3887 -71.4044 109.5491 51.975 -127.0715 167.6732 -11.3733 -24.5537 160.6817 157.9779 -16.7868 -163.9701 14.9037 13.6796 -167.4467 -178.031 1.8454 -0.6995 179.1768 177.9091 -2.688 0.5313 179.9343 -179.0129 1.4279 0.0326 -179.5266 178.9555 -0.7849 -0.0964 -179.8367 -166.3601 12.0129 8.88 -172.747 -2.3247 177.3529 178.807 -1.5155 -178.9534 3.1494 2.6845 -175.2127 175.5993 -6.4774 -4.0881 173.8351 0.4058 -179.6089 -179.4711 0.5142 0.0388 179.9913 179.6011 -0.4464 -0.0682 179.433 -179.4767 0.0245 0.0891 -179.9635 179.832 -0.2206 0.0586 -179.7812 -179.9267 0.2335 -0.0464 179.952 -179.9988 -0.0004 -0.2276 179.6123 -179.7269 0.113 -0.0177 179.9839 -179.9651 0.0366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 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 44 44 44 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= 100299 LenC2= 16736 LenP2D= 52620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.24D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00410 0.00644 0.00829 0.00885 0.01185 0.01325 0.01496 0.01597 0.01650 0.01741 0.01881 0.01907 0.02021 0.02043 0.02078 0.02088 0.02092 0.02100 0.02104 0.02107 0.02108 0.02109 0.02110 0.02112 0.02114 0.02115 0.02116 0.02116 0.02127 0.02205 0.02226 0.02700 0.03121 0.04977 0.05252 0.06287 0.06357 0.07000 0.09881 0.10010 0.10327 0.10499 0.13573 0.14180 0.15550 0.15958 0.15983 0.15990 0.15998 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16039 0.16101 0.21564 0.21960 0.21995 0.22002 0.22154 0.22223 0.22410 0.22592 0.23456 0.23569 0.23982 0.24584 0.24926 0.24954 0.25007 0.25027 0.25117 0.25842 0.26862 0.29206 0.30934 0.31165 0.31581 0.31732 0.31785 0.31894 0.32484 0.33179 0.33218 0.33900 0.33953 0.34384 0.34642 0.34808 0.34817 0.34830 0.34840 0.34874 0.34918 0.34940 0.34949 0.35213 0.35756 0.37193 0.38449 0.40636 0.41385 0.41652 0.41697 0.41738 0.42088 0.43841 0.45359 0.45402 0.45591 0.45657 0.45848 0.45899 0.46032 0.46066 0.46543 0.50823 0.61052 0.65206 0.92989 0.94533 0.95139 1.05942 RFO step: Lambda=-3.48119877D-07. 1 2 3 0.00136443 0.00000109 0.00000000 0.00000047 0.00000025 0.00000025 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 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 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 2.44173 2.45797 2.44921 2.44370 2.81483 2.81155 2.62308 2.78116 2.77803 2.88261 2.09147 2.09196 2.88889 2.08518 2.09413 2.73314 2.72431 2.68185 2.67546 2.68126 2.67785 2.66660 2.63147 2.06584 2.64609 2.06535 2.68341 2.06546 2.66517 2.07070 2.66868 2.07142 2.67037 2.07246 2.67080 2.07383 2.67478 2.07072 2.67272 2.07046 2.66948 2.06951 2.67074 2.07011 2.07030 2.06989 1.99081 2.18445 2.10436 2.14771 2.07115 2.06158 2.16482 2.05325 2.06510 2.00723 1.82658 1.91707 1.90079 1.92086 1.88568 2.01596 1.89108 1.87056 1.93060 1.90114 1.84614 2.18803 2.07827 2.01502 2.10786 2.09711 2.07621 2.12335 2.08490 2.07425 2.14566 2.00061 2.12742 2.13884 2.07805 2.06381 2.08342 2.09043 2.10794 2.08340 2.11994 2.07910 2.10411 2.08720 2.09183 2.10355 2.09413 2.08550 2.10466 2.08936 2.08903 2.10700 2.08744 2.08874 2.08728 2.08787 2.10760 2.09672 2.09266 2.09379 2.09862 2.09072 2.09384 2.09648 2.08883 2.09779 2.09543 2.09255 2.09519 2.08815 2.09709 2.09794 2.08748 2.09789 2.09781 2.51257 0.42790 -1.59258 -0.71972 -2.80439 1.45832 -1.25718 2.84959 0.86472 1.97052 -0.20589 -2.19076 -0.41428 2.65849 2.63112 -0.57930 2.81725 -0.46963 -0.40141 2.59490 -3.10262 0.00777 0.04204 -3.13075 -0.94680 2.26344 1.09620 -1.97674 -3.12285 0.08739 -0.80008 2.38190 1.35568 -1.74552 -2.90547 0.27651 -0.38200 2.91522 2.82620 -0.15975 -2.97094 0.09354 0.10850 -3.11020 -3.08344 0.04777 -0.00969 3.12152 3.07936 -0.07986 0.00519 3.12915 -3.09327 0.05057 0.00817 -3.13118 3.09202 -0.04762 -0.01032 3.13322 -2.89811 0.18720 0.09988 -3.09800 0.00202 3.10173 -3.06306 0.03665 3.13023 0.02019 0.04550 -3.06454 3.10259 -0.07057 0.00190 3.11192 0.00724 -3.14027 -3.12394 0.01174 -0.00104 3.14084 3.13832 -0.00299 0.00177 3.12937 -3.12219 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0.00002 0.00002 0.00015 0.00006 -0.00043 -0.00039 -0.00048 -0.00015 0.00004 -0.00002 -0.00018 0.00011 -0.00003 0.00016 -0.00002 -0.00001 -0.00005 -0.00011 0.00004 -0.00012 -0.00013 0.00000 0.00008 0.00007 0.00012 0.00006 0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00007 0.00001 0.00000 0.00000 0.00005 0.00000 0.00000 -0.00001 -0.00024 -0.00004 0.00031 -0.00021 0.00026 -0.00006 -0.00011 0.00003 0.00008 0.00010 0.00014 -0.00020 -0.00003 -0.00017 0.00019 0.00027 -0.00004 -0.00017 0.00004 0.00000 -0.00014 -0.00043 0.00032 0.00012 0.00002 -0.00011 0.00008 0.00017 -0.00021 0.00003 -0.00005 0.00035 -0.00032 -0.00005 0.00012 -0.00008 0.00039 -0.00015 -0.00024 0.00016 -0.00014 -0.00002 -0.00004 0.00001 0.00003 -0.00005 0.00029 -0.00024 -0.00006 0.00000 0.00005 -0.00001 -0.00003 0.00003 0.00019 0.00014 -0.00034 -0.00002 0.00004 -0.00001 0.00006 -0.00009 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00034 0.00022 0.00003 0.00059 0.00048 0.00028 -0.00123 -0.00145 -0.00118 -0.00145 -0.00167 -0.00140 -0.00025 0.00002 -0.00001 0.00026 -0.00075 -0.00094 -0.00083 -0.00103 0.00053 0.00045 -0.00014 -0.00022 -0.00008 0.00001 0.00014 0.00023 0.00025 0.00033 0.00171 0.00184 0.00190 0.00202 0.00175 0.00188 -0.00017 -0.00002 -0.00044 -0.00029 0.00014 0.00014 0.00037 0.00036 0.00030 0.00032 0.00021 0.00023 -0.00025 -0.00064 -0.00017 -0.00055 0.00043 0.00009 0.00030 -0.00004 -0.00051 -0.00059 -0.00039 -0.00047 0.00025 0.00018 0.00008 0.00002 -0.00019 -0.00022 -0.00019 -0.00022 -0.00001 0.00006 0.00006 0.00013 0.00005 -0.00002 0.00007 0.00000 -0.00010 0.00005 -0.00012 0.00003 -0.00004 -0.00008 0.00030 0.00026 0.00002 -0.00011 0.00040 0.00027 0.00022 0.00019 0.00030 0.00026 -0.00005 0.00010 -0.00021 -0.00005 -0.00013 0.00000 -0.00009 0.00003 0.00009 -0.00006 0.00023 0.00007 0.00004 -0.00009 0.00007 -0.00005 2.44169 2.45803 2.44923 2.44373 2.81498 2.81161 2.62265 2.78077 2.77755 2.88246 2.09151 2.09194 2.88872 2.08529 2.09410 2.73330 2.72429 2.68184 2.67541 2.68115 2.67790 2.66648 2.63134 2.06585 2.64617 2.06541 2.68353 2.06552 2.66518 2.07069 2.66872 2.07141 2.67034 2.07245 2.67077 2.07379 2.67476 2.07072 2.67265 2.07047 2.66948 2.06951 2.67079 2.07012 2.07030 2.06988 1.99056 2.18440 2.10467 2.14750 2.07141 2.06153 2.16472 2.05328 2.06518 2.00733 1.82672 1.91687 1.90076 1.92069 1.88587 2.01623 1.89103 1.87039 1.93064 1.90114 1.84600 2.18760 2.07859 2.01514 2.10788 2.09700 2.07629 2.12352 2.08470 2.07428 2.14561 2.00096 2.12710 2.13879 2.07817 2.06374 2.08381 2.09028 2.10770 2.08356 2.11980 2.07908 2.10407 2.08721 2.09186 2.10350 2.09442 2.08526 2.10460 2.08937 2.08908 2.10699 2.08741 2.08878 2.08747 2.08802 2.10727 2.09670 2.09270 2.09378 2.09868 2.09063 2.09387 2.09650 2.08882 2.09778 2.09542 2.09252 2.09523 2.08817 2.09708 2.09793 2.08744 2.09789 2.09784 2.51291 0.42812 -1.59256 -0.71912 -2.80391 1.45860 -1.25841 2.84815 0.86355 1.96906 -0.20757 -2.19216 -0.41453 2.65851 2.63111 -0.57904 2.81650 -0.47057 -0.40224 2.59387 -3.10210 0.00822 0.04190 -3.13097 -0.94688 2.26345 1.09635 -1.97651 -3.12260 0.08773 -0.79837 2.38374 1.35757 -1.74350 -2.90372 0.27839 -0.38217 2.91521 2.82577 -0.16004 -2.97080 0.09368 0.10886 -3.10985 -3.08314 0.04808 -0.00948 3.12174 3.07911 -0.08050 0.00502 3.12859 -3.09284 0.05066 0.00846 -3.13122 3.09151 -0.04821 -0.01071 3.13276 -2.89786 0.18738 0.09996 -3.09798 0.00183 3.10151 -3.06325 0.03643 3.13022 0.02025 0.04556 -3.06441 3.10264 -0.07059 0.00197 3.11193 0.00714 -3.14021 -3.12406 0.01177 -0.00108 3.14076 3.13861 -0.00273 0.00179 3.12926 -3.12179 0.00568 0.00557 3.14133 -3.13791 -0.00214 -0.00022 -3.13807 -3.13605 0.00929 -0.00420 -3.14050 3.13714 0.00084 -0.00422 3.13363 -3.13161 0.00623 0.00198 3.13828 -3.13378 0.00252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000029 0.006923 0.001365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.538045e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 27 6 6 7 7 8 9 10 13 21 11 28 29 12 30 31 13 14 17 19 18 20 15 16 32 21 33 21 34 22 35 23 36 24 37 25 38 26 39 27 40 26 41 27 42 43 44 1.2921 1.3007 1.2961 1.2932 1.4895 1.4878 1.3881 1.4717 1.4701 1.5254 1.1068 1.107 1.5287 1.1034 1.1082 1.4463 1.4416 1.4192 1.4158 1.4189 1.4171 1.4111 1.3925 1.0932 1.4003 1.0929 1.42 1.093 1.4103 1.0958 1.4122 1.0961 1.4131 1.0967 1.4133 1.0974 1.4154 1.0958 1.4143 1.0956 1.4126 1.0951 1.4133 1.0955 1.0956 1.0953 -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 = -0.0002|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-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 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 8 8 9 1 1 2 3 3 4 5 5 5 11 11 28 5 5 5 12 12 30 5 5 13 8 8 17 9 9 18 6 6 10 10 10 16 13 13 21 14 14 21 11 11 22 12 12 23 11 11 24 12 12 25 7 7 15 17 17 26 18 18 27 19 19 26 20 20 27 22 22 24 23 23 25 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 27 27 27 9 10 10 2 13 13 4 21 21 11 28 29 28 29 29 12 30 31 30 31 31 13 14 14 17 19 19 18 20 20 10 15 15 16 32 32 21 33 33 21 34 34 22 35 35 23 36 36 24 37 37 25 38 38 15 16 16 26 39 39 27 40 40 26 41 41 27 42 42 24 43 43 25 44 44 114.0649 125.1596 120.5712 123.0547 118.668 118.1201 124.0353 117.6428 118.3217 115.0059 104.6552 109.8398 108.9074 110.0571 108.0418 115.506 108.3509 107.1754 110.6151 108.9272 105.7763 125.365 119.0759 115.452 120.7716 120.1557 118.9581 121.6587 119.4562 118.8455 122.9375 114.6263 121.8921 122.5464 119.0633 118.2477 119.371 119.773 120.776 119.37 121.4636 119.1237 120.5566 119.5879 119.8528 120.5245 119.985 119.4903 120.5883 119.7117 119.6924 120.7222 119.6015 119.6761 119.5923 119.6264 120.7568 120.1331 119.9006 119.9655 120.2423 119.7895 119.9682 120.1197 119.681 120.1944 120.0593 119.894 120.0458 119.6421 120.1543 120.2033 119.6035 120.2 120.1958 -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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 1 1 2 2 3 3 4 4 5 5 28 28 29 29 5 5 30 30 31 31 5 5 14 14 5 5 13 13 8 8 19 19 8 8 17 17 9 9 20 20 9 9 18 18 6 6 10 10 10 10 32 32 13 13 33 33 14 14 34 34 11 11 35 35 12 12 36 36 11 11 37 37 12 12 38 38 17 17 39 39 18 18 40 40 19 19 41 41 20 20 42 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 21 21 21 21 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 11 28 29 11 28 29 12 30 31 12 30 31 13 14 13 14 10 15 10 15 15 16 15 16 17 19 17 19 17 19 18 20 18 20 18 20 6 15 6 15 16 32 16 32 22 35 22 35 24 37 24 37 23 36 23 36 25 38 25 38 21 33 21 33 21 34 21 34 7 16 7 16 7 15 7 15 26 39 26 39 27 40 27 40 26 41 26 41 27 42 27 42 24 43 24 43 25 44 25 44 22 43 22 43 23 44 23 143.9597 24.5167 -91.2482 -41.2367 -160.6796 83.5555 -72.0312 163.2697 49.5451 112.9023 -11.7968 -125.5215 -23.7362 152.3202 150.7522 -33.1914 161.4166 -26.9078 -22.9989 148.6767 -177.7672 0.4455 2.4085 -179.3788 -54.2478 129.6857 62.8078 -113.2586 -178.9262 5.0074 -45.8415 136.4728 77.6747 -100.011 -166.4713 15.8429 -21.8872 167.03 161.9296 -9.1531 -170.2224 5.3594 6.2165 -178.2016 -176.6681 2.7369 -0.5553 178.8498 176.4346 -4.5757 0.2972 179.2869 -177.2316 2.8973 0.4679 -179.4032 177.1596 -2.7285 -0.5915 179.5204 -166.0496 10.7256 5.7226 -177.5022 0.1158 177.7159 -175.5004 2.0998 179.3489 1.1569 2.6068 -175.5852 177.7655 -4.0432 0.1087 178.3 0.4151 -179.924 -178.9884 0.6725 -0.0595 179.9568 179.8123 -0.1715 0.1015 179.2997 -178.8884 0.3098 0.306 179.9742 -179.806 -0.1377 -0.0097 -179.8039 -179.6704 0.5354 -0.2335 -179.9373 179.7502 0.0464 -0.2471 179.547 -179.4411 0.353 0.1114 179.8151 -179.5564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.23169999999976 AuxInfo=1/0/N:26,27,22,24,23,25,17,19,18,20,16,14,15,8,9,11,12,21,10,13,5,7,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(16,17)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:44O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5;s8;s9;s6s10;s10;s13;s14;s11;s12;s11;s12;s7s15s16;s17;s18;s19;s20;s22s24;s23s25;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.156269 0.000000 6.169568 6.913800 0.000000 4.797979 6.108242 2.163687 0.000000 4.215231 2.992080 6.265850 6.315562 0.000000 1.220523 1.226987 5.955545 4.987105 3.100519 0.000000 4.996910 5.916654 1.222648 1.220751 5.633215 4.887255 0.000000 3.996208 2.738641 7.367115 7.073194 1.492063 3.054674 6.587356 0.000000 5.687693 4.267892 6.926623 7.366144 1.496083 4.537070 6.515805 2.501794 0.000000 3.614136 2.895924 4.976231 4.996752 1.366773 2.564461 4.301010 2.536230 2.495987 0.000000 3.728580 3.307860 7.269731 6.743235 2.510675 3.170801 6.416430 1.509853 3.642981 3.090146 0.000000 6.592342 5.425910 7.415325 7.984975 2.495089 5.552073 7.106502 3.115582 1.510136 3.457694 3.828059 0.000000 2.299282 2.307281 4.728354 4.152726 2.494926 1.456801 3.773289 3.072381 3.849602 1.439606 3.219693 4.784805 0.000000 4.745151 4.210411 4.095777 4.716235 2.423141 3.799305 3.744275 3.821334 2.857723 1.449288 4.337686 3.638643 2.446750 0.000000 2.690506 3.488096 3.561161 2.744868 3.731501 2.419306 2.478681 4.407101 4.958684 2.467821 4.299016 5.767283 1.409110 2.800952 0.000000 4.933868 4.920680 2.732143 3.584836 3.667465 4.240045 2.493257 4.944097 4.215877 2.460872 5.195230 4.860998 2.813338 1.367058 2.434335 0.000000 4.637895 4.524644 7.020283 6.705252 3.033413 4.160751 6.304018 2.533846 3.892702 3.478390 1.401604 3.593291 3.797589 4.380738 4.593311 5.112626 0.000000 6.914264 6.124785 6.729654 7.504250 3.173230 5.979912 6.570763 3.963460 2.528026 3.693088 4.280282 1.402414 4.964282 3.493522 5.654024 4.444876 3.625441 0.000000 3.264966 3.284991 7.875243 6.969519 3.662087 3.121656 6.881504 2.513011 4.910079 4.032215 1.402871 5.210678 3.682676 5.372451 4.639787 6.071372 2.426194 5.674012 0.000000 7.464282 6.164050 8.798705 9.291245 3.493861 6.452637 8.458747 3.613486 2.519395 4.662695 4.298405 1.402146 5.903529 5.010939 6.989258 6.252508 4.099105 2.426964 5.584698 0.000000 4.080334 4.646665 2.297555 2.300349 4.186001 3.704179 1.460906 5.179816 5.109753 2.843575 5.156628 5.796987 2.431037 2.418375 1.390223 1.424969 5.168050 5.428667 5.737381 7.135473 0.000000 5.074866 5.452891 7.393752 6.880744 4.372711 4.913014 6.655084 3.814261 5.271574 4.608459 2.423859 4.860405 4.641104 5.428230 5.157797 5.914670 1.397505 4.668497 2.797003 5.276186 5.742345 0.000000 8.020759 7.351820 7.615152 8.449390 4.454502 7.171180 7.540354 5.000714 3.810592 5.005359 5.076566 2.424144 6.187812 4.795257 6.797525 5.595415 4.153599 1.397419 6.420909 2.797978 6.526920 4.917430 0.000000 3.866836 4.482077 8.211042 7.141339 4.829789 4.075230 7.206364 3.800502 6.060218 5.040257 2.424834 6.150293 4.550196 6.255967 5.202130 6.761038 2.797651 6.387657 1.397263 6.494392 6.261331 2.420401 6.935187 0.000000 8.499483 7.385565 9.489350 10.067054 4.688617 7.570002 9.228920 4.730022 3.805410 5.757115 5.093141 2.424424 6.963062 5.989410 7.941019 7.113649 4.573147 2.798086 6.343709 1.398064 8.000148 5.497558 2.420844 7.034786 0.000000 4.742994 5.437946 7.983548 7.096951 5.119030 4.879374 7.098570 4.310808 6.212798 5.282877 2.801584 6.008147 4.969818 6.281249 5.440375 6.691820 2.423926 5.969403 2.423511 6.367466 6.263510 1.398433 6.293478 1.398606 6.672663 0.000000 8.750983 7.911942 8.965396 9.691352 5.081417 7.888447 8.824299 5.325759 4.311019 5.901404 5.440853 2.801012 7.087461 5.902908 7.859546 6.837061 4.599194 2.423879 6.728882 2.423908 7.738341 5.329922 1.398765 7.243137 1.398278 6.638520 0.000000 5.072677 3.683021 8.264856 8.112800 2.133920 4.145929 7.563214 1.118508 2.476293 3.416940 2.138751 2.776059 4.152279 4.525791 5.476000 5.749700 2.890693 3.857623 3.137090 2.848220 6.147877 4.169261 4.734087 4.342480 3.958404 4.759994 4.778036 0.000000 3.609291 1.970526 7.763313 7.279105 2.143210 2.674725 6.895797 1.124852 3.165327 2.948065 2.191180 4.059729 3.155936 4.326331 4.546472 5.397447 3.470119 4.999573 2.621950 4.486420 5.494562 4.614406 6.089613 4.017306 5.678103 4.834165 6.382444 1.783098 0.000000 6.076365 4.710038 6.445914 7.142851 2.160351 4.905389 6.183273 3.454612 1.119319 2.620785 4.556486 2.163332 4.023730 2.442949 4.942221 3.743858 4.737215 2.785712 5.796870 3.289455 4.842924 6.070113 4.114649 6.927475 4.470475 7.045823 4.802161 3.570065 3.993090 0.000000 6.046830 4.316245 7.874377 8.220419 2.124046 4.868450 7.416907 2.671286 1.117674 3.256711 4.049006 2.180641 4.465534 3.780056 5.696727 5.145607 4.544982 3.450044 5.181483 2.626886 5.982951 5.940831 4.597266 6.439494 4.018594 6.762191 4.825059 2.369666 3.045885 1.773419 0.000000 5.718202 4.900420 4.755501 5.676533 2.658821 4.687768 4.618907 4.140356 2.468994 2.195985 4.851046 3.157139 3.433654 1.092446 3.891632 2.127547 4.815895 3.022674 6.025782 4.524492 3.408641 5.956855 4.332134 6.970573 5.484198 6.942524 5.408459 4.609888 4.717327 1.734434 3.385939 0.000000 2.355098 3.778558 3.918265 2.455362 4.634212 2.605995 2.707913 5.073601 5.953133 3.465108 4.777788 6.753254 2.176621 3.906630 1.105923 3.439804 5.136107 6.651142 4.808072 7.918499 2.166910 5.482566 7.739770 5.180649 8.850980 5.504586 8.773666 6.178943 5.081242 6.003048 6.631165 4.996739 0.000000 5.995341 5.981202 2.407614 3.897972 4.561687 5.326742 2.686501 5.909533 4.853107 3.465824 6.181490 5.365449 3.909071 2.155141 3.414842 1.098038 5.967512 4.774085 7.115289 6.766072 2.174137 6.725593 5.809839 7.762038 7.529204 7.586887 7.121261 6.631845 6.410622 4.206517 5.798503 2.477018 4.326771 0.000000 5.327814 4.993826 6.825309 6.853653 2.825849 4.680263 6.273003 2.749764 3.321007 3.350282 2.165804 2.730932 4.036580 3.967512 4.807354 4.780290 1.089874 2.572886 3.416169 3.338405 5.117061 2.157322 3.075900 3.887484 3.739441 3.409470 3.627008 2.917936 3.837273 4.097207 4.102318 4.197113 5.526512 5.509866 0.000000 6.521684 5.929121 5.664329 6.556840 3.113400 5.623555 5.571863 4.167473 2.741859 3.209690 4.424560 2.168034 4.428404 2.692554 4.909050 3.463550 3.784213 1.089980 5.768478 3.417628 4.501268 4.763019 2.156198 6.450280 3.888029 6.028041 3.408911 4.339612 5.142198 2.699675 3.813609 2.292327 5.931894 3.720884 2.821410 0.000000 2.996315 2.767127 8.312742 7.295930 3.935104 2.892250 7.263325 2.719938 5.197085 4.312186 2.170779 5.733617 3.833486 5.737166 4.875382 6.469759 3.419105 6.370824 1.091548 6.071591 6.093059 3.888503 7.226646 2.155920 6.966325 3.409114 7.498417 3.349169 2.353492 6.056425 5.282477 6.398805 4.960417 7.549919 4.323914 6.459535 0.000000 7.533118 6.009070 9.453576 9.826233 3.680331 6.495852 9.036864 3.564980 2.729936 4.978481 4.465470 2.168456 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5.608334 5.229996 4.805931 3.457058 5.159088 2.610584 5.969001 6.210479 4.613213 6.490270 4.019954 6.939833 4.841392 2.456341 2.794708 1.763658 0.000000 5.808146 4.967234 4.799965 5.755906 2.661658 4.717752 4.633676 4.088930 2.603530 2.191934 4.718341 3.087683 3.441400 1.093197 3.912729 2.138954 4.604777 2.928793 5.935927 4.392921 3.409962 5.737017 4.156662 6.856472 5.293249 6.774069 5.200022 4.439704 4.780131 2.070709 3.624995 0.000000 2.383492 3.833306 3.991042 2.462964 4.675366 2.604945 2.707253 5.144475 5.945036 3.481777 4.819217 7.022680 2.171950 3.912763 1.092934 3.445076 5.173304 6.983696 4.861838 8.344112 2.172867 5.532272 8.261625 5.247662 9.442379 5.569641 9.409583 6.213015 5.217425 5.873415 6.482049 5.005384 0.000000 6.072687 6.044941 2.431018 3.982291 4.605297 5.350189 2.698089 5.914490 4.978482 3.479939 6.121334 5.533920 3.911285 2.173150 3.431451 1.092997 5.851187 5.098342 7.079581 6.856060 2.172970 6.591362 6.129327 7.708364 7.655694 7.490002 7.343344 6.526825 6.511486 4.367943 5.928989 2.480836 4.334997 0.000000 5.404772 5.031666 6.895085 6.947767 2.913772 4.681427 6.299642 2.764413 3.714378 3.327357 2.179548 3.459263 4.009502 3.835971 4.810904 4.698392 1.095766 2.846493 3.435497 4.548757 5.096543 2.174471 3.607475 3.917784 5.063719 3.440583 4.672280 2.846192 3.831354 4.437612 4.474495 3.946192 5.560692 5.377689 0.000000 6.495256 5.691663 6.305955 7.074317 2.846028 5.482992 6.075393 3.661186 2.791883 3.155500 3.972516 2.183870 4.410971 2.857326 5.108151 3.862093 3.369928 1.096150 5.367890 3.438496 4.868980 4.458227 2.172542 6.113656 3.919891 5.739886 3.439859 3.580389 4.688545 3.084515 3.832310 2.318865 6.120896 4.205068 2.360689 0.000000 3.047947 2.828261 8.423270 7.359897 3.937273 2.915239 7.305946 2.751629 5.169817 4.318453 2.178618 5.927699 3.853521 5.715091 4.904694 6.480184 3.437796 6.318269 1.096701 6.710186 6.119283 3.918398 7.380489 2.175984 7.721942 3.439734 8.026098 3.456761 2.359487 5.946391 5.130412 6.356251 5.007840 7.543058 4.344131 6.050458 0.000000 8.034504 6.115109 9.691068 10.224303 3.998477 6.809827 9.306484 4.232843 2.737520 5.209794 5.515738 2.179158 6.471695 5.559728 7.700419 6.930566 5.862730 3.437405 6.649805 1.097422 7.889260 7.203727 3.917323 7.859203 2.176612 8.104430 3.440634 3.445638 4.586903 3.297938 2.346320 4.942753 8.632815 7.419604 5.290169 4.348261 6.757271 0.000000 6.057204 6.507689 7.555258 7.240584 5.163846 5.844156 6.908977 4.733567 6.176656 5.231698 3.448153 5.934239 5.350465 5.699594 5.729457 6.106062 2.174994 5.144232 3.917564 6.931461 6.077965 1.095777 5.536399 3.438408 7.231125 2.180265 6.604327 4.945061 5.597242 6.852934 6.890038 6.024162 6.134501 6.719541 2.502060 4.546927 5.014174 7.688553 0.000000 8.819504 8.005584 8.222283 9.221548 5.132246 7.862764 8.198420 5.596538 4.747444 5.641085 5.754753 3.448129 6.861727 5.271482 7.504962 6.105688 4.851272 2.175352 7.107784 3.915545 7.160126 5.596982 1.095641 7.638515 3.437738 6.985431 2.179199 5.118790 6.653102 5.099247 5.583055 4.556167 8.481342 6.177040 3.779073 2.496147 7.896708 5.012953 5.303505 0.000000 4.110522 5.008479 8.991274 7.659436 5.805252 4.565002 7.857644 4.722888 7.146713 5.919841 3.445252 7.638014 5.247250 7.111465 5.825967 7.577148 3.917201 7.632851 2.174570 8.501099 6.975328 3.439785 8.488300 1.095135 9.280456 2.179666 9.278067 5.312430 4.709516 7.916277 7.330159 7.825336 5.658483 8.565840 5.012896 7.192969 2.498625 8.755319 4.347051 8.727341 0.000000 10.011744 8.317316 11.036657 11.814987 5.855000 8.843924 10.815391 5.990570 4.721035 7.004530 6.913993 3.449567 8.341287 7.112197 9.465478 8.393187 6.824571 3.919227 8.122779 2.177337 9.479404 7.959892 3.438249 9.098434 1.095456 9.030907 2.178940 5.029918 6.587013 5.236367 4.695733 6.312917 10.443597 8.692879 6.058998 5.015329 8.454503 2.502635 8.158899 4.345339 10.056605 0.000000 5.533036 6.507812 8.594467 7.597827 6.276235 5.806739 7.673410 5.461903 7.545685 6.283335 3.937959 7.650930 5.870772 7.110052 6.191327 7.422303 3.441684 7.187328 3.442283 8.601103 6.957207 2.182110 7.763814 2.180110 9.092190 1.095557 8.709759 5.882862 5.931342 8.283662 8.030176 7.698820 6.186826 8.217521 4.345342 6.623066 4.344926 9.143781 2.513096 7.691621 2.514559 9.946022 0.000000 10.346434 9.094187 10.429300 11.402088 6.290329 9.279900 10.364018 6.535394 5.468145 7.178022 7.019674 3.940533 8.504518 7.008714 9.394902 8.073068 6.423141 3.443632 8.323661 3.442239 9.192683 7.292403 2.181435 9.012632 2.180449 8.558356 1.095336 5.706964 7.425988 5.922124 5.914763 6.172085 10.389863 8.198034 5.471541 4.343404 8.944299 4.345831 7.152458 2.512611 10.053290 2.512692 9.318397 0.000000 0.2349691 0.1392038 0.1118594 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= 292 293 293 293 293 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 100299 LenC2= 16519 LenP2D= 51593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.33D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 290 290 291 291 291 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1235.09942325880 -1235.08427805306 0.015145205741 -1235.53463801332 -0.450359960259 -1235.16134326179 0.373294751530 -1235.64573683948 -0.484393577688 -1235.69210027106 -0.046363431585 -1235.69258183027 -0.000481559212 -1235.69706026955 -0.004478439271 -1235.69740179321 -0.000341523670 -1235.69745950252 -0.000057709307 -1235.69746278522 -0.000003282698 -1235.69764042705 -0.000177641829 -1235.69764949322 -0.000009066172 -1235.69764073898 0.000008754238 -1235.69764989054 -0.000009151554 -1235.69765043338 -0.000000542838 -1235.69765044253 -0.000000009153 -1235.69765044441 -0.000000001878 -1235.69765044477 -0.000000000368 -1235.69765044488 -0.000000000101 -1235.69765044492 -0.000000000047 -1235.69765044 21 1.231456637165e+03 -7.761370536172e+03 2.854348432737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 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. 3.36357605e+00 -1.26094187e+00 3.37135923e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 7 7 7 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 -0.049589177 0.084191943 -0.013466998 0.039137355 -0.031637046 0.083227128 -0.010882941 -0.075068288 -0.062571644 -0.054767532 0.082158067 0.004278813 0.014969291 -0.004162427 0.012705430 0.006900666 -0.039826371 -0.055977239 0.051686360 -0.004396382 0.047675773 0.003330706 -0.005488044 0.016666272 -0.008156648 -0.010472392 0.008786927 -0.003479421 -0.007462759 0.001148640 -0.004257965 -0.002497699 0.009491318 -0.004198556 -0.004303149 0.010995906 -0.001229835 -0.009078511 -0.017445918 0.011713084 0.002535888 0.011067171 -0.009079271 0.012660437 0.001462607 -0.019934397 -0.002531275 -0.014451101 0.002428998 -0.005868685 -0.005284726 -0.005711812 -0.001045236 -0.004996205 -0.001290342 0.001530267 0.005762605 0.001884448 0.000155399 0.003699979 0.015372924 -0.008340888 0.007023140 0.003422037 -0.002372435 -0.008865942 -0.003334696 -0.000600821 -0.010990461 -0.002168753 0.010593264 0.003831248 0.011389826 0.001544330 0.003390760 0.000010655 0.009360431 -0.005242608 0.009105295 0.000601789 -0.006554219 -0.008153726 -0.004899239 -0.005552909 0.004165113 -0.000428815 -0.011762095 0.005920246 0.010867899 0.005138748 -0.000864728 0.003855537 -0.006720696 -0.002401320 0.001927571 -0.004369991 0.004492135 -0.006467818 0.000724664 0.000923396 0.002055316 0.001821122 0.000541215 -0.002626840 -0.000970427 -0.002917253 -0.000140774 -0.001145553 -0.001465756 -0.000834383 0.003008445 -0.000147215 -0.000433900 0.005570400 0.001603813 -0.000324088 -0.004299676 -0.000624353 -0.000254817 -0.003702393 -0.001205134 0.003260967 0.001183229 0.003743709 0.000380573 0.001023746 -0.000004204 0.003750236 -0.002736716 0.003123762 0.000133166 -0.002576551 0.084191943 0.020084112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1235.73331973018 -1235.73346272574 -0.000142995568 -1235.73344497943 0.000017746317 -1235.73346472858 -0.000019749150 -1235.73346282368 0.000001904898 -1235.73346213738 0.000000686302 -1235.73344829675 0.000013840628 -1235.73346581560 -0.000017518854 -1235.73346998645 -0.000004170844 -1235.73347003259 -0.000000046146 -1235.73347003220 0.000000000392 -1235.73347003543 -0.000000003230 -1235.73347003553 -0.000000000099 -1235.73347003557 -0.000000000040 -1235.73347004 14 1.229905768571e+03 -7.650895878172e+03 2.800164798026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 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. (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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13276 0.85882 0.99011 0.93909 1.00890 0.93186 1.34546 0.30595 0.24421 0.44280 1.13275 0.85884 0.98698 0.94038 1.04228 1.22674 1.02211 0.32411 0.41522 0.28249 1.13276 0.85883 0.99049 0.92910 1.29354 1.00506 0.98759 0.43500 0.28910 0.29623 1.13276 0.85882 0.99138 0.92958 1.09925 0.98859 1.19756 0.32735 0.27701 0.40623 1.15917 0.83105 0.81428 0.73460 0.96891 0.94963 1.14744 0.08891 0.09384 0.35289 1.15965 0.83049 0.88944 0.66386 0.96081 0.96670 0.98163 0.22113 0.15654 0.16742 1.15965 0.83048 0.89332 0.64388 0.99010 0.95006 0.97189 0.19477 0.13425 0.21511 1.17428 0.81408 0.72865 0.72249 0.90806 0.80727 0.93795 0.19524 0.07437 0.20545 1.17428 0.81410 0.72851 0.72236 0.89546 0.82009 0.93632 0.17364 0.12851 0.21641 1.17439 0.81398 0.76762 0.33135 0.84286 0.88221 0.84111 -0.07562 -0.02235 0.05030 1.17438 0.81398 0.75327 0.39302 0.79445 0.89091 0.90531 0.18163 -0.12529 -0.24967 1.17440 0.81399 0.75661 0.37591 0.88905 0.79104 0.90273 -0.13758 0.17008 -0.23026 1.17430 0.81387 0.75493 0.39290 0.91933 0.85616 0.81555 -0.08016 0.06184 -0.00671 1.17431 0.81404 0.74866 0.55743 0.92146 0.88496 0.83079 0.10312 0.14779 0.12565 1.17436 0.81391 0.75477 0.62545 0.91062 0.87704 0.83189 0.19644 0.16001 0.17750 1.17439 0.81396 0.75439 0.58924 0.87836 0.87433 0.85955 0.15248 0.15091 0.19665 1.17437 0.81397 0.75148 0.55751 0.77540 0.92907 0.91160 0.23268 0.14076 0.06248 1.17438 0.81400 0.75206 0.55229 0.92257 0.78530 0.90858 0.16309 0.23698 0.06379 1.17439 0.81403 0.75320 0.56388 0.76873 0.90689 0.93724 0.21768 0.06762 0.22214 1.17439 0.81406 0.75174 0.55974 0.90039 0.77836 0.93335 0.07780 0.23538 0.21783 1.17432 0.81399 0.76206 0.36803 0.81141 0.91925 0.86561 -0.03110 -0.12220 0.00762 1.17441 0.81413 0.75488 0.53249 0.76821 0.90429 0.93331 0.22486 -0.02450 0.15738 1.17442 0.81411 0.75593 0.53033 0.89905 0.76755 0.93720 -0.02797 0.21769 0.16383 1.17442 0.81413 0.75652 0.52816 0.76627 0.92573 0.91183 0.22945 0.12988 -0.01513 1.17442 0.81415 0.75678 0.52618 0.92036 0.76914 0.91272 0.12907 0.22891 -0.01927 1.17443 0.81416 0.75660 0.54033 0.76297 0.92256 0.91424 0.21665 0.10513 0.02777 1.17443 0.81416 0.75634 0.54182 0.91764 0.76745 0.91597 0.10371 0.21510 0.03311 0.51103 0.24827 0.50504 0.20244 0.51294 0.22908 0.51212 0.22710 0.51516 0.22284 0.49719 0.17087 0.50584 0.20249 0.51744 0.24381 0.51640 0.24076 0.51402 0.22639 0.51540 0.24809 0.51587 0.25636 0.51536 0.24857 0.51525 0.25006 0.51522 0.25053 0.51535 0.25172 0.51499 0.24813 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 O O O O N N N 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 -0.199970 -0.231894 -0.217703 -0.208542 -0.140720 0.002310 0.016485 -0.567842 -0.609663 0.394149 0.468005 0.494027 0.298003 -0.308221 -0.521975 -0.444257 -0.349315 -0.373037 -0.425812 -0.443038 0.431002 -0.239447 -0.232128 -0.221254 -0.212442 -0.234836 -0.239728 0.240694 0.292520 0.257981 0.260775 0.262000 0.331934 0.291674 0.238753 0.242835 0.259589 0.236507 0.227769 0.236066 0.234689 0.234245 0.232927 0.236885 0.00000 3.50471272e+00 -1.07052162e+00 9.55168644e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.9081 -2.7210 0.0243 9.3144 -179.3043 -148.6793 -161.0281 -4.3827 -9.9290 -8.3261 -16.3004 14.3246 1.9758 -4.3827 -9.9290 -8.3261 230.5597 -6.5768 -4.0420 12.9723 -75.6810 76.2823 79.5409 -22.6330 2.7992 14.4846 -7816.8454 -3922.1800 -2105.9324 259.4443 -699.7014 610.9116 -392.6620 -273.7710 -394.3817 -1961.3983 -1692.0342 -995.5000 -190.2890 -44.7105 150.8345 0 -1235.73347 7.4E-9 5.638E-5 -12.1189585,10.6499727,1.4689858,-3.2584385,-7.3819682,-6.1902556 C01 [X(C20H17N3O4)] 3.5047127 -1.0705216 0.0095517 @ 0.000057688 -0.000045861 0.000046904 -0.000036279 0.000007045 0.000019631 -0.000020893 0.000000677 0.000039777 -0.000006352 -0.000056259 -0.000001079 -0.000244958 -0.000000564 -0.000060717 -0.000015866 0.000003894 -0.000137425 0.000144727 0.000042693 0.000011939 0.000042811 0.000054104 -0.000016351 0.000134874 0.000006776 -0.000035445 0.000166332 -0.000040306 -0.000015430 -0.000005185 -0.000015813 0.000013960 -0.000035359 0.000007781 -0.000007339 -0.000073110 0.000168419 0.000159981 -0.000079081 -0.000010350 -0.000067364 0.000185052 -0.000130376 0.000000793 0.000125793 -0.000003714 0.000093031 -0.000012133 -0.000007071 -0.000002018 -0.000027247 0.000025135 0.000086576 0.000008209 -0.000005053 0.000013363 0.000018130 -0.000012381 0.000021585 -0.000254419 0.000033585 -0.000096135 0.000005123 0.000005731 0.000002845 0.000026100 -0.000021679 0.000013865 0.000006203 -0.000019113 -0.000006152 -0.000016419 -0.000000418 0.000019148 -0.000001868 -0.000011513 -0.000007214 -0.000018576 0.000011089 -0.000026887 0.000015737 0.000011955 -0.000001666 -0.000017857 0.000019538 -0.000015698 -0.000010019 -0.000032985 0.000022937 -0.000008097 0.000017858 -0.000006820 -0.000003349 -0.000012280 0.000004290 -0.000022728 0.000011055 0.000000836 0.000009637 -0.000018303 -0.000016630 -0.000008409 -0.000009195 -0.000001547 0.000012157 -0.000004774 -0.000030058 -0.000021245 -0.000005681 -0.000009065 0.000002198 0.000029433 -0.000002113 -0.000006197 -0.000000723 -0.000007678 -0.000004479 0.000004651 0.000000192 -0.000007393 0.000002547 -0.000006803 0.000000745 -0.000000877 0.000009596 -0.000005652 -0.000002062 -0.000008502 0.000001656 0.000003386 0.000004885 346.23169999999976 AuxInfo=1/0/N:26,27,22,24,23,25,17,19,18,20,16,14,15,8,9,11,12,21,10,13,5,7,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(16,17)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:44O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5;s8;s9;s6s10;s10;s13;s14;s11;s12;s11;s12;s7s15s16;s17;s18;s19;s20;s22s24;s23s25;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000221865 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H17N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.23169999999976 0 1 AuxInfo=1/0/N:26,27,22,24,23,25,17,19,18,20,16,14,15,8,9,11,12,21,10,13,5,7,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(16,17)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:44O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5;s8;s9;s6s10;s10;s13;s14;s11;s12;s11;s12;s7s15s16;s17;s18;s19;s20;s22s24;s23s25;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10854.inp" -scrdir="/scratch/" chk=000221865-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221865 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 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000080 0.069047 0.025837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.288371e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2385.0918125150 304 716 304 95 95 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 44 44 44 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 0 346.23169999999976 AuxInfo=1/0/N:26,27,22,24,23,25,17,19,18,20,16,14,15,8,9,11,12,21,10,13,5,7,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(16,17)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:44O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5;s8;s9;s6s10;s10;s13;s14;s11;s12;s11;s12;s7s15s16;s17;s18;s19;s20;s22s24;s23s25;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279199 0.000000 6.288507 7.026329 0.000000 4.819716 6.180731 2.286520 0.000000 4.290963 2.934958 6.396979 6.435535 0.000000 1.292110 1.300699 6.032793 5.008219 3.084513 0.000000 5.038138 5.967341 1.296068 1.293152 5.707422 4.893796 0.000000 4.117117 2.779128 7.490269 7.189854 1.489545 3.103120 6.656602 0.000000 5.663868 4.001591 7.097503 7.497220 1.487809 4.402677 6.613441 2.497937 0.000000 3.694636 2.910226 5.064959 5.078875 1.388074 2.563691 4.334150 2.554754 2.498213 0.000000 3.800181 3.346117 7.365642 6.826477 2.542944 3.173546 6.453455 1.525411 3.782466 3.073428 0.000000 6.829273 5.330753 7.783420 8.399779 2.551355 5.634029 7.439397 3.190198 1.528738 3.570689 4.205536 0.000000 2.379092 2.379552 4.794722 4.187199 2.518431 1.471725 3.772651 3.122335 3.815784 1.446314 3.209540 4.946997 0.000000 4.820560 4.246873 4.166211 4.801312 2.439267 3.806784 3.769861 3.803872 2.936541 1.441642 4.261882 3.725089 2.441779 0.000000 2.741780 3.552366 3.637036 2.776622 3.785663 2.426510 2.480898 4.472004 4.982768 2.497907 4.315590 6.025625 1.411104 2.820341 0.000000 5.012795 4.982487 2.774712 3.659076 3.723773 4.262253 2.498277 4.971820 4.324565 2.485443 5.164592 5.060904 2.818651 1.392513 2.451687 0.000000 4.707427 4.575315 7.097739 6.789836 3.112324 4.163005 6.330581 2.560479 4.200165 3.459453 1.419174 4.221395 3.771095 4.265273 4.595392 5.040935 0.000000 7.108716 6.006702 7.304239 8.079187 3.081256 6.020209 7.075692 3.742061 2.574318 3.764252 4.299402 1.418861 5.106106 3.619225 5.969214 4.765776 3.844213 0.000000 3.325448 3.353595 7.985396 7.046062 3.694194 3.141139 6.926953 2.549740 4.990794 4.036599 1.415793 5.550816 3.691272 5.326681 4.665812 6.061836 2.442165 5.713405 0.000000 7.945600 6.238961 9.154166 9.793697 3.734107 6.740797 8.832545 4.068612 2.544738 4.883182 5.169177 1.417058 6.220774 5.088903 7.369750 6.429531 5.263822 2.441569 6.427349 0.000000 4.141764 4.701672 2.368305 2.374264 4.241191 3.714567 1.470071 5.228400 5.177283 2.864613 5.161178 6.062826 2.426959 2.427978 1.400251 1.419999 5.150821 5.815855 5.756813 7.449666 0.000000 5.139478 5.527925 7.472604 6.966233 4.465784 4.925663 6.685118 3.857144 5.601324 4.602593 2.457285 5.560382 4.618872 5.314776 5.160310 5.834154 1.410349 5.012307 2.821793 6.565441 5.724858 0.000000 8.405654 7.348777 8.311937 9.222199 4.450706 7.362013 8.197167 4.912397 3.869118 5.150978 5.317660 2.458229 6.456848 4.918922 7.260886 5.946141 4.652896 1.412203 6.701052 2.819915 7.028765 5.619246 0.000000 3.917130 4.571710 8.326400 7.221990 4.892782 4.102830 7.258373 3.852132 6.219484 5.055569 2.457121 6.629032 4.559115 6.204223 5.228795 6.741600 2.822111 6.559401 1.413097 7.532285 6.281556 2.444745 7.406985 0.000000 9.127262 7.542333 9.978803 10.758541 4.928082 7.964851 9.756418 5.168706 3.851716 6.019983 6.046204 2.460058 7.372722 6.084518 8.452652 7.349464 5.884239 2.823790 7.322814 1.413329 8.433135 7.043587 2.443900 8.284571 0.000000 4.798868 5.530522 8.084661 7.182136 5.208370 4.904043 7.143777 4.366415 6.478342 5.294643 2.842417 6.637393 4.965700 6.201488 5.456821 6.641800 2.448838 6.270156 2.448625 7.596275 6.267510 1.415432 6.946419 1.412629 8.167238 0.000000 9.335150 8.031181 9.605379 10.505781 5.221504 8.239493 9.477757 5.527557 4.372910 6.134478 6.114151 2.845197 7.477421 6.017500 8.408913 7.145892 5.624122 2.450842 7.448370 2.448661 8.253518 6.624317 1.414341 8.231311 1.413297 7.875454 0.000000 5.206736 3.752590 8.295100 8.170893 2.068293 4.200397 7.556139 1.106758 2.447778 3.365541 2.155440 2.680737 4.159398 4.410292 5.488301 5.680447 2.868624 3.352597 3.215999 3.273897 6.118702 4.175335 4.336518 4.422300 4.279325 4.811320 4.732772 0.000000 3.785011 2.088151 7.956994 7.451391 2.136238 2.806226 7.032246 1.107017 3.016947 3.034288 2.170400 3.964483 3.292455 4.400650 4.685687 5.513063 3.467951 4.725744 2.624631 4.671787 5.620429 4.627275 5.910321 4.035719 5.870138 4.856852 6.408671 1.791456 0.000000 5.928653 4.335850 6.564971 7.182233 2.113021 4.654924 6.208299 3.411930 1.103429 2.555853 4.621427 2.177714 3.887357 2.547626 4.864040 3.843499 4.976219 3.013080 5.796247 3.140955 4.840398 6.336459 4.290825 7.002817 4.383095 7.236768 4.850147 3.525924 3.829654 0.000000 5.857029 3.885126 7.975307 8.223243 2.101272 4.594739 7.418419 2.640136 1.108165 3.221061 4.123787 2.159648 4.336191 3.871318 5.608334 5.229996 4.805931 3.457057 5.159088 2.610583 5.969002 6.210478 4.613213 6.490269 4.019954 6.939833 4.841392 2.456340 2.794708 1.763659 0.000000 5.808146 4.967234 4.799965 5.755906 2.661658 4.717751 4.633676 4.088930 2.603530 2.191933 4.718340 3.087683 3.441399 1.093196 3.912728 2.138954 4.604777 2.928794 5.935927 4.392921 3.409962 5.737016 4.156662 6.856472 5.293249 6.774069 5.200021 4.439704 4.780131 2.070709 3.624995 0.000000 2.383492 3.833307 3.991041 2.462964 4.675366 2.604945 2.707252 5.144475 5.945036 3.481777 4.819217 7.022680 2.171950 3.912763 1.092934 3.445076 5.173304 6.983696 4.861838 8.344112 2.172867 5.532272 8.261626 5.247662 9.442380 5.569640 9.409583 6.213015 5.217425 5.873415 6.482049 5.005383 0.000000 6.072687 6.044941 2.431018 3.982291 4.605297 5.350189 2.698090 5.914490 4.978482 3.479939 6.121334 5.533920 3.911285 2.173150 3.431451 1.092997 5.851188 5.098342 7.079581 6.856060 2.172970 6.591362 6.129328 7.708364 7.655695 7.490002 7.343344 6.526825 6.511486 4.367943 5.928989 2.480835 4.334997 0.000000 5.404773 5.031667 6.895085 6.947768 2.913772 4.681427 6.299643 2.764414 3.714378 3.327358 2.179549 3.459263 4.009502 3.835971 4.810905 4.698393 1.095767 2.846493 3.435497 4.548757 5.096544 2.174470 3.607475 3.917785 5.063720 3.440583 4.672280 2.846193 3.831355 4.437613 4.474495 3.946192 5.560692 5.377689 0.000000 6.495256 5.691663 6.305955 7.074317 2.846028 5.482991 6.075393 3.661186 2.791883 3.155500 3.972516 2.183871 4.410971 2.857326 5.108150 3.862094 3.369928 1.096150 5.367890 3.438496 4.868980 4.458227 2.172543 6.113656 3.919891 5.739886 3.439859 3.580389 4.688545 3.084515 3.832310 2.318865 6.120895 4.205068 2.360689 0.000000 3.047947 2.828261 8.423270 7.359897 3.937273 2.915239 7.305946 2.751630 5.169817 4.318453 2.178618 5.927700 3.853521 5.715091 4.904695 6.480185 3.437796 6.318269 1.096702 6.710186 6.119284 3.918398 7.380490 2.175984 7.721943 3.439734 8.026099 3.456762 2.359487 5.946391 5.130412 6.356251 5.007840 7.543058 4.344131 6.050458 0.000000 8.034505 6.115109 9.691068 10.224303 3.998478 6.809827 9.306484 4.232843 2.737521 5.209795 5.515738 2.179158 6.471696 5.559727 7.700419 6.930566 5.862731 3.437405 6.649805 1.097421 7.889260 7.203727 3.917323 7.859203 2.176612 8.104430 3.440634 3.445639 4.586903 3.297938 2.346321 4.942753 8.632816 7.419604 5.290169 4.348261 6.757272 0.000000 6.057204 6.507689 7.555258 7.240584 5.163846 5.844155 6.908977 4.733567 6.176656 5.231698 3.448153 5.934239 5.350465 5.699593 5.729457 6.106062 2.174994 5.144232 3.917564 6.931461 6.077965 1.095778 5.536400 3.438408 7.231125 2.180265 6.604327 4.945062 5.597242 6.852935 6.890038 6.024162 6.134501 6.719541 2.502059 4.546927 5.014174 7.688553 0.000000 8.819504 8.005584 8.222282 9.221548 5.132245 7.862763 8.198420 5.596538 4.747444 5.641085 5.754754 3.448129 6.861727 5.271482 7.504962 6.105688 4.851272 2.175352 7.107784 3.915545 7.160125 5.596982 1.095641 7.638516 3.437738 6.985431 2.179199 5.118790 6.653102 5.099247 5.583055 4.556166 8.481342 6.177040 3.779072 2.496147 7.896708 5.012953 5.303505 0.000000 4.110521 5.008479 8.991273 7.659436 5.805252 4.565002 7.857643 4.722887 7.146713 5.919840 3.445251 7.638013 5.247249 7.111465 5.825967 7.577148 3.917200 7.632850 2.174569 8.501098 6.975328 3.439785 8.488300 1.095135 9.280456 2.179666 9.278067 5.312429 4.709516 7.916277 7.330158 7.825335 5.658482 8.565840 5.012895 7.192969 2.498625 8.755319 4.347051 8.727341 0.000000 10.011744 8.317316 11.036657 11.814987 5.855000 8.843923 10.815392 5.990570 4.721036 7.004531 6.913994 3.449567 8.341287 7.112197 9.465478 8.393188 6.824572 3.919228 8.122779 2.177337 9.479405 7.959892 3.438249 9.098434 1.095456 9.030907 2.178941 5.029918 6.587013 5.236368 4.695732 6.312918 10.443597 8.692879 6.058998 5.015329 8.454503 2.502634 8.158899 4.345340 10.056605 0.000000 5.533036 6.507813 8.594468 7.597828 6.276236 5.806739 7.673410 5.461904 7.545686 6.283336 3.937959 7.650931 5.870772 7.110053 6.191328 7.422304 3.441684 7.187328 3.442283 8.601103 6.957207 2.182111 7.763815 2.180111 9.092191 1.095557 8.709759 5.882862 5.931343 8.283663 8.030176 7.698820 6.186826 8.217522 4.345343 6.623066 4.344927 9.143782 2.513097 7.691621 2.514559 9.946022 0.000000 10.346434 9.094187 10.429299 11.402087 6.290329 9.279899 10.364018 6.535394 5.468145 7.178022 7.019675 3.940533 8.504518 7.008713 9.394901 8.073068 6.423141 3.443631 8.323661 3.442239 9.192683 7.292403 2.181434 9.012632 2.180449 8.558356 1.095336 5.706965 7.425988 5.922124 5.914763 6.172085 10.389862 8.198034 5.471541 4.343403 8.944300 4.345830 7.152458 2.512611 10.053290 2.512693 9.318398 0.000000 C20H17N3O4 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 0 346.23169999999976 AuxInfo=1/0/N:26,27,22,24,23,25,17,19,18,20,16,14,15,8,9,11,12,21,10,13,5,7,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(16,17)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,26.1,27.1/rA:44O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s5;s8;s9;s6s10;s10;s13;s14;s11;s12;s11;s12;s7s15s16;s17;s18;s19;s20;s22s24;s23s25;s8;s8;s9;s9;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2349691 0.1392038 0.1118594 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= 100299 LenC2= 16519 LenP2D= 51593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.33D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 290 290 290 290 291 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1235.10472650923 -1235.30751131605 -0.202784806821 -1235.48281300022 -0.175301684174 -1230.33354656243 5.149266437794 -1234.89046772379 -4.556921161362 -1233.63332675951 1.257140964286 -1235.67306052723 -2.039733767720 -1235.71243515595 -0.039374628721 -1235.72230904424 -0.009873888295 -1235.73219676471 -0.009887720473 -1235.73331310624 -0.001116341521 -1235.73355585161 -0.000242745375 -1235.73359068439 -0.000034832784 -1235.73359760449 -0.000006920098 -1235.73340475287 0.000192851618 -1235.73341219639 -0.000007443513 -1235.73340486152 0.000007334872 -1235.73341218692 -0.000007325404 -1235.73341267842 -0.000000491498 -1235.73341268085 -0.000000002433 -1235.73341268124 -0.000000000386 -1235.73341268184 -0.000000000606 -1235.73341268200 -0.000000000162 -1235.73341268196 0.000000000041 -1235.73341268 24 1.229906020800e+03 -7.650896201825e+03 2.800164955828e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 939524096 MDV= 939333423 LenX= 939333423 LenY= 939240566 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523348 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= 750000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 1.29D+03 2.67D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.11D+03 9.19D+00. 132 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 3.00D+00 1.67D-01. 132 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 3.25D-03 4.60D-03. 106 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 7.46D-07 6.16D-05. 25 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 7.29D-11 7.82D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.55D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 662 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.762 2.414 248.790 23.223 -31.146 214.694 752.199 37.412 543.558 117.376 -134.697 492.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8899.600S Fri Dec 1 12:39:59 2017 -18.80243 -18.80031 -18.79526 -18.79525 -14.21345 -14.20751 -14.07170 -10.00566 -9.98925 -9.97935 -9.97218 -9.95655 -9.95347 -9.95139 -9.94663 -9.94472 -9.93204 -9.93172 -9.93124 -9.93112 -9.93024 -9.93001 -9.91724 -9.91691 -9.91640 -9.91506 -9.91475 -1.10965 -1.10387 -0.95329 -0.94845 -0.91317 -0.83262 -0.80369 -0.78967 -0.76888 -0.74521 -0.73055 -0.70861 -0.70016 -0.68509 -0.67050 -0.66250 -0.65476 -0.60763 -0.58600 -0.57036 -0.55893 -0.55609 -0.54895 -0.52893 -0.51069 -0.49359 -0.48952 -0.48605 -0.47342 -0.46945 -0.46535 -0.46255 -0.44848 -0.44508 -0.44011 -0.43720 -0.42839 -0.42070 -0.41642 -0.41422 -0.40675 -0.39933 -0.39814 -0.38594 -0.38362 -0.37781 -0.37424 -0.36257 -0.35726 -0.34461 -0.33258 -0.33085 -0.32515 -0.31434 -0.30992 -0.29696 -0.27604 -0.26785 -0.26241 -0.26159 -0.25349 -0.25208 -0.24992 -0.23880 -0.23606 -0.23457 -0.23355 -0.21582 -0.13910 -0.13427 -0.07371 -0.06647 -0.06397 -0.05429 -0.04870 -0.04648 0.03484 0.05562 0.05672 0.06513 0.06848 0.07344 0.07860 0.08513 0.08951 0.09459 0.09888 0.10569 0.11207 0.11761 0.12163 0.12472 0.12761 0.13259 0.13557 0.14360 0.14804 0.15062 0.15383 0.15723 0.15795 0.16364 0.16458 0.17393 0.18901 0.19481 0.19839 0.20531 0.20895 0.21635 0.21805 0.23001 0.23482 0.23900 0.24989 0.25325 0.25701 0.26679 0.26933 0.27431 0.28078 0.28852 0.28896 0.29631 0.29886 0.30898 0.31277 0.31525 0.31788 0.32020 0.32340 0.32791 0.33574 0.33848 0.34406 0.34957 0.35411 0.35589 0.35997 0.36123 0.36516 0.37102 0.37597 0.37746 0.37942 0.38278 0.38757 0.39613 0.40208 0.40285 0.41079 0.41171 0.41717 0.42080 0.42661 0.43614 0.43728 0.45379 0.45683 0.47062 0.47124 0.48367 0.48824 0.49915 0.51049 0.51720 0.52189 0.52448 0.53170 0.54481 0.54590 0.55327 0.57096 0.57544 0.58618 0.59133 0.59617 0.60739 0.60967 0.61266 0.61848 0.62519 0.63069 0.63671 0.65396 0.66244 0.66863 0.68130 0.68430 0.68846 0.69922 0.71063 0.71593 0.72329 0.74092 0.75605 0.76547 0.78122 0.79333 0.81609 0.82577 0.83983 0.84984 0.85972 0.88628 0.88899 0.89628 0.90654 0.90784 0.92155 0.92572 0.93927 0.95265 0.97078 0.97947 0.99007 1.00250 1.01649 1.02228 1.02915 1.03823 1.04324 1.07380 1.07869 1.09703 1.11039 1.12532 1.14968 1.15227 1.16286 1.18329 1.21002 1.21977 1.27110 1.28680 1.30094 1.32398 1.34790 1.36873 1.37571 1.40027 1.42088 1.45354 1.49208 1.50296 1.53608 1.57646 1.66005 1.72823 1.76031 22.24184 22.29585 22.32016 22.50637 22.52279 22.53365 22.54550 22.54902 22.55365 22.58858 22.61936 22.62823 22.63488 22.65194 22.66832 22.68466 22.69297 22.74276 22.75643 22.77524 31.33461 31.35795 31.52735 41.45275 41.47007 41.54334 41.56523 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 O O O O N N N 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 -0.199967 -0.231959 -0.217729 -0.208579 -0.140868 0.002345 0.016529 -0.567957 -0.609616 0.394285 0.468103 0.494018 0.297820 -0.308180 -0.521846 -0.444340 -0.349453 -0.373017 -0.425614 -0.443016 0.431115 -0.239486 -0.232149 -0.221323 -0.212439 -0.234835 -0.239761 0.240705 0.292556 0.257970 0.260782 0.262009 0.331899 0.291711 0.238764 0.242860 0.259506 0.236518 0.227805 0.236054 0.234712 0.234244 0.232933 0.236891 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 27 O O O O N N N C C C C C C C C C C C C C C C C C C C C -0.199967 -0.231959 -0.217729 -0.208579 -0.140868 0.002345 0.016529 -0.034696 -0.090864 0.394285 0.468103 0.494018 0.297820 -0.046171 -0.189947 -0.152629 -0.110689 -0.130156 -0.166108 -0.206498 0.431115 -0.011681 0.003905 0.013390 0.021806 -0.001902 -0.002870 0.00000 -3.66199697e+00 -4.27337749e-02 1.23740449e-01 3.42761792e+02 2.41385581e+00 2.48789893e+02 2.32229969e+01 -3.11461731e+01 2.14693769e+02 -9.9591 -5.2519 -0.0005 -0.0004 0.0002 1.7911 19.6876 25.2368 29.1678 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5776 25.1761 29.0736 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