Gaussian 09 GINC-KIMIK2029 CBGUSER 000002638 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 410.31709999999975 0 1 AuxInfo=1/0/N:22,27,25,28,23,19,18,17,24,20,16,21,15,14,26,13,12,11,10,7,6,8,4,9,3,5,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,20.1,22.1,23.1,24.1/rA:45SSOO1OOO1O1O1NNNCCC3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3s11;s1s10s13;s4s10s13;s10;s16;s1s17;s5s17;s7s11;s6s8s16;s3;s20;s2s23;s24;s5s9s12;s25;s2s27;s14;s11;s18;s18;s19;s19;s22;s22;s22;s23;s23;s6;s25;s27;s28;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17708.inp" -scrdir="/scratch/" chk=000002638.chk nprocshared=4 mem=4GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000002638 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 32 32 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 16 16 17 17 18 18 19 19 20 22 22 22 23 23 23 24 25 25 27 27 28 14 18 24 28 13 22 15 19 26 21 40 20 21 26 14 15 16 13 20 30 26 44 45 14 15 29 17 21 18 19 31 32 33 34 23 35 36 37 24 38 39 25 27 41 28 42 43 1.8073 1.825 1.7124 1.7123 1.4415 1.4197 1.2088 1.412 1.3731 1.3475 0.9809 1.2299 1.2147 1.2264 1.4516 1.3508 1.3579 1.4692 1.3894 1.0172 1.3729 1.0145 1.0144 1.5444 1.5555 1.0973 1.3544 1.4704 1.527 1.5098 1.0952 1.0954 1.0972 1.0942 1.5156 1.0935 1.0933 1.0938 1.5032 1.0956 1.0959 1.3775 1.4248 1.0828 1.3774 1.0822 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 14 24 13 19 21 14 14 15 13 13 20 26 26 44 3 3 3 11 11 14 1 1 1 10 10 13 4 4 10 10 10 17 16 16 18 1 1 1 17 17 31 5 5 5 17 17 33 7 7 11 6 6 8 3 3 3 35 35 36 20 20 20 24 24 38 2 2 23 24 24 27 5 5 9 25 25 28 2 2 27 1 2 3 5 6 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 28 22 26 40 15 16 16 20 30 30 44 45 45 11 14 15 14 15 15 10 13 29 13 29 29 10 13 13 17 21 21 18 19 19 17 31 32 31 32 32 17 33 34 33 34 34 11 23 23 8 16 16 35 36 37 36 37 37 24 38 39 38 39 39 23 25 25 27 41 41 9 12 12 28 42 42 27 43 43 93.4814 91.8041 115.4537 116.4722 112.115 97.1222 123.7755 139.1023 122.5986 119.3343 118.067 121.3984 121.3765 117.2251 114.0014 117.9717 111.6822 112.3599 112.1727 85.386 108.6241 116.3875 114.2865 86.4454 112.7003 114.9725 134.1184 136.1443 89.5922 121.4715 116.9809 121.4828 123.3766 124.6082 112.011 114.5185 106.1463 108.657 109.8534 109.6068 107.8146 109.3451 109.8821 108.5238 109.1703 112.1549 107.7366 124.5525 122.033 113.4105 126.3123 109.3811 124.3066 108.1102 110.1852 111.751 108.1357 108.3207 110.226 109.0682 111.3732 107.6257 109.1898 112.4519 107.1417 119.4817 112.0397 128.4786 112.052 123.6525 124.2955 124.5538 111.1468 124.2994 112.0648 124.575 123.3602 112.0395 120.3388 127.6217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 14 14 14 28 28 24 24 22 22 22 13 13 13 26 26 26 19 19 40 40 15 15 15 16 16 16 14 14 16 16 14 14 15 15 20 20 20 30 30 30 13 13 30 30 44 44 45 45 3 3 3 11 11 11 15 15 15 3 3 11 11 14 14 10 10 21 21 10 10 17 17 16 16 16 19 19 19 16 16 16 18 18 18 7 7 7 11 11 11 20 20 38 38 39 39 2 2 23 23 24 24 41 41 25 25 42 42 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 14 14 14 18 18 18 24 24 28 28 13 13 13 22 22 22 19 19 19 26 26 21 21 14 14 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 20 20 20 20 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 21 21 21 21 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 10 13 29 17 31 32 23 25 27 43 11 14 15 35 36 37 17 33 34 9 12 8 16 1 13 29 1 13 29 4 13 4 13 17 21 17 21 3 14 15 3 14 15 7 23 7 23 5 9 5 9 1 10 29 1 10 29 1 10 29 4 10 4 10 4 10 18 19 18 19 6 8 6 8 1 31 32 1 31 32 5 33 34 5 33 34 24 38 39 24 38 39 2 25 2 25 2 25 27 41 27 41 28 42 28 42 2 43 2 43 60.9915 156.3947 -65.7956 -46.6886 -168.0647 76.2188 -179.9758 -0.0147 0.0109 -179.9993 68.4342 -156.4952 -59.9993 -163.744 78.2764 -44.6295 179.9975 60.1924 -57.377 0.0013 -179.9936 0.0224 179.9999 126.3315 9.654 -105.9743 -53.6043 -170.2819 74.0899 174.4388 -9.5664 -5.6427 170.3522 14.7772 -168.1092 -165.1255 11.9881 51.8156 -85.7736 179.9991 -128.3114 94.0994 -0.1279 -0.0008 179.2867 -179.8754 -0.5879 179.9959 0.001 0.0067 -179.9882 -5.2476 103.801 -142.7708 130.5158 -120.4356 -7.0073 -117.385 -8.3364 105.0919 66.4816 -109.3681 -62.9174 121.2329 -175.2044 8.9458 4.5721 -176.2283 -172.4115 6.7881 62.9023 -117.1196 -119.9844 59.9937 18.9631 138.2813 -103.4301 -160.3263 -41.0081 77.2805 120.3191 -119.439 -0.112 -60.4018 59.8401 179.1671 60.4829 -178.937 -61.7799 -118.8249 1.7552 118.9123 -119.036 61.01 119.0538 -60.9001 0.271 -179.683 0.0147 -179.9392 179.9715 0.0176 -0.0066 179.9986 179.9469 -0.0479 -0.0045 -179.9934 179.9904 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 270 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 45 45 45 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= 22155 NPrTT= 112265 LenC2= 17217 LenP2D= 51255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 9.87D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00330 0.00409 0.00469 0.00626 0.00850 0.00963 0.01049 0.01062 0.01148 0.01186 0.01247 0.01320 0.01590 0.01660 0.01943 0.01987 0.02025 0.02049 0.02088 0.02130 0.02168 0.02206 0.02277 0.02364 0.02722 0.03469 0.03899 0.03960 0.04563 0.04697 0.04912 0.05648 0.06174 0.06319 0.06688 0.06865 0.06968 0.07304 0.07498 0.07960 0.09082 0.09777 0.10168 0.10796 0.10898 0.11598 0.11703 0.11998 0.12685 0.13952 0.14287 0.15494 0.15898 0.15921 0.15991 0.16000 0.16004 0.16037 0.16054 0.16074 0.16175 0.18335 0.20979 0.21398 0.22174 0.22453 0.22929 0.23066 0.23909 0.24066 0.24254 0.24593 0.24909 0.24957 0.24995 0.25052 0.25166 0.25388 0.25955 0.26069 0.26349 0.26930 0.27433 0.28633 0.28774 0.30674 0.31526 0.32053 0.32751 0.33462 0.33836 0.34005 0.34037 0.34141 0.34183 0.34224 0.34334 0.34386 0.34418 0.34451 0.34520 0.35553 0.35711 0.35729 0.35894 0.36957 0.37976 0.39646 0.41119 0.41968 0.42209 0.44889 0.45236 0.45263 0.46465 0.47729 0.49028 0.49526 0.50162 0.50570 0.51231 0.51783 0.55378 0.56603 0.90987 0.92046 0.96655 0.99806 RFO step: Lambda=-3.27550878D-08. 1 2 0.00097651 0.00000052 0.00000028 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A80 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 3.55904 3.58907 3.42954 3.38991 2.72380 2.79080 2.35059 2.82479 2.67208 2.63703 1.87983 2.38564 2.37245 2.37550 2.81502 2.67546 2.66783 2.75263 2.62716 1.93843 2.59761 1.92010 1.92225 2.95755 2.99517 2.07420 2.61068 2.82137 2.87540 2.86050 2.08683 2.08850 2.09286 2.07303 2.92969 2.07807 2.08890 2.09248 2.84176 2.09198 2.08688 2.62812 2.72890 2.06719 2.61659 2.06434 2.05681 1.58568 1.58050 2.00031 2.02438 1.90571 1.66197 2.19444 2.37118 2.16559 2.06293 2.05466 2.07157 2.10283 2.10861 1.99388 1.92917 2.00631 2.02706 1.95610 1.49938 1.91398 2.03624 1.91585 1.54210 1.99987 2.02865 2.34286 2.36447 1.57483 2.10075 2.03389 2.14815 2.15074 2.14675 1.98536 2.03144 1.83741 1.88452 1.90903 1.92161 1.87225 1.91287 1.88227 1.85091 1.92327 1.97807 1.91291 2.15533 2.11174 2.01601 2.13499 1.94033 2.20751 1.82948 1.93788 1.93645 1.92394 1.91307 1.92116 2.04602 1.84818 1.84738 1.90665 1.95592 1.84683 2.10750 1.92325 2.25243 1.99463 2.13543 2.15300 2.17529 1.90369 2.20418 1.97777 2.15818 2.14722 1.94862 2.07836 2.25621 1.01432 2.73100 -1.19735 -0.88809 -3.00520 1.28233 3.13817 -0.00376 0.00237 -3.13892 1.08137 -2.87691 -1.21576 3.11731 1.04011 -1.10230 1.87446 -0.21949 -2.26755 -0.09463 3.05430 0.11810 -3.05067 1.98266 -0.07353 -2.13719 -0.85278 -2.90897 1.31056 -3.02413 0.07257 -0.24150 2.85520 0.21021 -2.90229 -2.48581 0.68487 1.41545 -0.86227 -2.54658 -1.72889 2.27657 0.59225 0.05901 -3.06734 -3.07984 0.07699 3.12756 -0.00654 -0.03391 3.11518 0.13365 2.07516 -2.17064 2.44164 -1.90003 0.13736 -1.87595 0.06556 2.10295 1.09353 -2.00220 -1.22147 1.96598 3.02677 -0.06896 0.01282 -3.09886 3.12335 0.01167 0.48574 -2.68442 -2.62590 0.48713 0.46866 2.54736 -1.68266 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0.00092 0.00102 0.00086 0.00027 0.00017 0.00009 0.00020 0.00010 0.00002 -0.00057 -0.00094 -0.00040 -0.00077 -0.00042 -0.00079 -0.00023 -0.00005 0.00011 0.00029 0.00034 0.00024 0.00015 0.00006 -0.00028 -0.00003 -0.00018 0.00006 0.00003 -0.00015 -0.00011 0.00002 -0.00008 0.00002 0.00002 -0.00011 0.00007 0.00002 0.00000 0.00002 0.00002 -0.00003 -0.00004 -0.00007 0.00004 0.00006 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00005 0.00002 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00007 0.00026 -0.00011 0.00004 0.00007 -0.00001 -0.00001 0.00001 0.00005 0.00008 0.00010 -0.00007 -0.00015 -0.00002 -0.00004 -0.00014 -0.00003 0.00001 0.00007 0.00013 0.00005 -0.00007 0.00001 -0.00004 0.00002 0.00001 0.00004 0.00001 -0.00006 0.00026 -0.00012 0.00008 -0.00005 -0.00018 -0.00001 0.00013 0.00005 -0.00001 -0.00001 -0.00003 -0.00012 0.00001 -0.00009 0.00007 -0.00006 0.00003 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00005 0.00004 -0.00004 0.00007 0.00000 0.00002 0.00004 -0.00006 -0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00010 -0.00016 -0.00014 0.00069 0.00068 0.00071 -0.00014 0.00012 0.00004 -0.00005 0.00013 0.00015 0.00021 0.00016 0.00014 0.00016 -0.00034 -0.00043 -0.00031 0.00040 0.00046 -0.00011 -0.00010 -0.00003 0.00012 -0.00004 -0.00063 -0.00048 -0.00065 0.00017 -0.00012 0.00076 0.00048 0.00074 0.00086 -0.00005 0.00007 0.00003 -0.00007 0.00007 0.00032 0.00023 0.00037 0.00007 0.00023 -0.00023 -0.00007 0.00045 0.00051 -0.00014 -0.00007 0.00006 0.00000 0.00011 0.00014 0.00008 0.00019 -0.00005 -0.00011 0.00000 -0.00026 0.00003 -0.00028 0.00001 -0.00017 0.00012 0.00009 0.00008 -0.00004 -0.00005 -0.00086 -0.00086 -0.00074 -0.00073 -0.00079 -0.00081 -0.00095 -0.00078 -0.00080 -0.00094 0.00091 0.00105 0.00086 0.00090 0.00104 0.00085 0.00009 -0.00002 -0.00002 -0.00006 -0.00017 -0.00017 -0.00026 -0.00057 -0.00014 -0.00045 -0.00016 -0.00047 -0.00025 -0.00013 0.00003 0.00016 0.00029 0.00020 0.00017 0.00008 -0.00019 -0.00008 -0.00010 0.00001 3.55907 3.58891 3.42943 3.38993 2.72372 2.79082 2.35061 2.82468 2.67216 2.63705 1.87983 2.38567 2.37247 2.37547 2.81498 2.67539 2.66786 2.75269 2.62717 1.93842 2.59761 1.92010 1.92225 2.95753 2.99519 2.07419 2.61072 2.82133 2.87539 2.86055 2.08685 2.08851 2.09286 2.07302 2.92964 2.07807 2.08889 2.09248 2.84179 2.09195 2.08688 2.62812 2.72891 2.06717 2.61659 2.06433 2.05681 1.58580 1.58050 2.00031 2.02442 1.90569 1.66199 2.19437 2.37144 2.16548 2.06297 2.05473 2.07157 2.10282 2.10861 1.99393 1.92924 2.00642 2.02699 1.95594 1.49935 1.91394 2.03610 1.91582 1.54211 1.99994 2.02878 2.34291 2.36440 1.57483 2.10072 2.03391 2.14816 2.15078 2.14676 1.98530 2.03170 1.83729 1.88460 1.90898 1.92143 1.87225 1.91300 1.88232 1.85089 1.92326 1.97803 1.91279 2.15534 2.11165 2.01608 2.13492 1.94037 2.20754 1.82948 1.93786 1.93646 1.92396 1.91307 1.92115 2.04599 1.84812 1.84742 1.90661 1.95599 1.84682 2.10753 1.92329 2.25237 1.99460 2.13544 2.15301 2.17528 1.90367 2.20421 1.97778 2.15819 2.14722 1.94860 2.07836 2.25623 1.01423 2.73084 -1.19749 -0.88740 -3.00452 1.28304 3.13804 -0.00364 0.00241 -3.13897 1.08151 -2.87676 -1.21555 3.11746 1.04025 -1.10214 1.87412 -0.21993 -2.26787 -0.09424 3.05476 0.11799 -3.05078 1.98263 -0.07340 -2.13723 -0.85341 -2.90945 1.30991 -3.02397 0.07245 -0.24074 2.85568 0.21095 -2.90143 -2.48586 0.68494 1.41548 -0.86234 -2.54651 -1.72857 2.27680 0.59263 0.05908 -3.06711 -3.08007 0.07692 3.12800 -0.00603 -0.03404 3.11511 0.13371 2.07516 -2.17052 2.44178 -1.89995 0.13755 -1.87600 0.06545 2.10295 1.09328 -2.00217 -1.22175 1.96599 3.02660 -0.06884 0.01291 -3.09879 3.12331 0.01162 0.48488 -2.68528 -2.62663 0.48639 0.46787 2.54655 -1.68361 -2.70112 -0.62244 1.43059 2.24402 -1.97032 0.18024 -0.87025 1.19860 -2.93403 2.92252 -1.22916 0.72644 -0.23405 1.89745 -2.43013 -1.47401 1.66769 2.70819 -0.43330 0.66727 -2.47422 0.00405 -3.12056 -3.13764 0.02095 -0.00231 -3.14043 3.12210 -0.01602 -0.00061 3.14074 3.13753 -0.00430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.004981 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.202443e-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 1 1 2 2 3 3 4 5 5 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 16 16 17 17 18 18 19 19 20 22 22 22 23 23 23 24 25 25 27 27 28 14 18 24 28 13 22 15 19 26 21 40 20 21 26 14 15 16 13 20 30 26 44 45 14 15 29 17 21 18 19 31 32 33 34 23 35 36 37 24 38 39 25 27 41 28 42 43 1.8834 1.8993 1.8148 1.7939 1.4414 1.4768 1.2439 1.4948 1.414 1.3955 0.9948 1.2624 1.2554 1.2571 1.4896 1.4158 1.4118 1.4566 1.3902 1.0258 1.3746 1.0161 1.0172 1.5651 1.585 1.0976 1.3815 1.493 1.5216 1.5137 1.1043 1.1052 1.1075 1.097 1.5503 1.0997 1.1054 1.1073 1.5038 1.107 1.1043 1.3907 1.4441 1.0939 1.3846 1.0924 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 14 24 13 19 21 14 14 15 13 13 20 26 26 44 3 3 3 11 11 14 1 1 1 10 10 13 4 4 10 10 10 17 16 16 18 1 1 1 17 17 31 5 5 5 17 17 33 7 7 11 6 6 8 3 3 3 35 35 36 20 20 20 24 24 38 2 2 23 24 24 27 5 5 9 25 25 28 2 2 27 1 2 3 5 6 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 28 22 26 40 15 16 16 20 30 30 44 45 45 11 14 15 14 15 15 10 13 29 13 29 29 10 13 13 17 21 21 18 19 19 17 31 32 31 32 32 17 33 34 33 34 34 11 23 23 8 16 16 35 36 37 36 37 37 24 38 39 38 39 39 23 25 25 27 41 41 9 12 12 28 42 42 27 43 43 90.853 90.5557 114.6095 115.9886 109.1889 95.2238 125.7321 135.8588 124.0794 118.1972 117.7232 118.6924 120.4832 120.8144 114.2409 110.5331 114.9533 116.1421 112.076 85.9079 109.6629 116.6681 109.7699 88.3558 114.5843 116.2329 134.2362 135.4739 90.2309 120.3643 116.5334 123.0799 123.2282 122.9997 113.7525 116.3927 105.2758 107.9752 109.3796 110.1 107.2723 109.5996 107.8462 106.0493 110.1951 113.3348 109.6017 123.4916 120.9937 115.5089 122.3256 111.1728 126.4808 104.8215 111.0325 110.9504 110.2337 109.6111 110.0743 117.2282 105.8927 105.8473 109.2427 112.0657 105.8153 120.751 110.1942 129.0548 114.284 122.3509 123.3576 124.635 109.0736 126.2899 113.3179 123.6548 123.0269 111.6475 119.0811 129.2714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 14 14 14 28 28 24 24 22 22 22 13 13 13 26 26 26 19 19 40 40 15 15 15 16 16 16 14 14 16 16 14 14 15 15 20 20 20 30 30 30 13 13 30 30 44 44 45 45 3 3 3 11 11 11 15 15 15 3 3 11 11 14 14 10 10 21 21 10 10 17 17 16 16 16 19 19 19 16 16 16 18 18 18 7 7 7 11 11 11 20 20 38 38 39 39 2 2 23 23 24 24 41 41 25 25 42 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 14 14 14 18 18 18 24 24 28 28 13 13 13 22 22 22 19 19 19 26 26 21 21 14 14 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 20 20 20 20 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 21 21 21 21 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 10 13 29 17 31 32 23 25 27 43 11 14 15 35 36 37 17 33 34 9 12 8 16 1 13 29 1 13 29 4 13 4 13 17 21 17 21 3 14 15 3 14 15 7 23 7 23 5 9 5 9 1 10 29 1 10 29 1 10 29 4 10 4 10 4 10 18 19 18 19 6 8 6 8 1 31 32 1 31 32 5 33 34 5 33 34 24 38 39 24 38 39 2 25 2 25 2 25 27 41 27 41 28 42 28 42 2 43 2 58.1163 156.4749 -68.603 -50.884 -172.1852 73.4723 179.804 -0.2152 0.1356 -179.8468 61.9582 -164.835 -69.6579 178.6086 59.5937 -63.1573 107.3985 -12.576 -129.9211 -5.4221 174.9986 6.7666 -174.7907 113.5981 -4.2127 -122.4519 -48.8608 -166.6716 75.0893 -173.2701 4.1581 -13.837 163.5911 12.0444 -166.289 -142.4265 39.2401 81.0994 -49.4043 -145.9085 -99.0584 130.4379 33.9337 3.3812 -175.7456 -176.4617 4.4114 179.1958 -0.3748 -1.9426 178.4867 7.6575 118.8978 -124.3683 139.8958 -108.8639 7.87 -107.484 3.7563 120.4902 62.6548 -114.7175 -69.9853 112.6424 173.4213 -3.951 0.7342 -177.5518 178.9547 0.6686 27.8309 -153.8059 -150.4529 27.9103 26.8521 145.9528 -96.4092 -154.7184 -35.6176 82.0204 128.5205 -112.9509 10.2772 -49.9132 68.6154 -168.1564 167.4431 -70.4247 41.6234 -13.4063 108.7258 -139.2261 -84.4395 95.5838 155.176 -24.8007 38.241 -141.7357 0.2462 -178.7875 -179.775 1.1912 -0.1493 -179.9449 178.8734 -0.9222 -0.0241 179.956 179.7729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 410.31709999999975 AuxInfo=1/0/N:22,27,25,28,23,19,18,17,24,20,16,21,15,14,26,13,12,11,10,7,6,8,4,9,3,5,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,20.1,22.1,23.1,24.1/rA:45SSOO1OOO1O1O1NNNCCC3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3s11;s1s10s13;s4s10s13;s10;s16;s1s17;s5s17;s7s11;s6s8s16;s3;s20;s2s23;s24;s5s9s12;s25;s2s27;s14;s11;s18;s18;s19;s19;s22;s22;s22;s23;s23;s6;s25;s27;s28;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.489789 0.000000 3.046330 6.722724 0.000000 4.649635 8.160054 3.218741 0.000000 4.696735 10.534455 7.163149 6.651164 0.000000 5.284566 9.650129 5.623123 3.172364 4.582683 0.000000 4.087172 3.924401 2.950176 5.282777 8.138631 7.235604 0.000000 5.176734 11.059423 5.799583 3.888669 4.422415 2.286894 8.026294 0.000000 6.665865 12.833552 9.056975 8.246271 2.302116 5.813381 10.341726 5.089774 0.000000 2.655040 7.774017 3.023064 2.357892 4.572431 2.845680 4.713456 3.355070 6.434013 0.000000 3.971595 4.997101 2.441154 3.225654 7.210738 5.233615 2.319841 6.337550 9.326673 3.161140 0.000000 6.700786 11.842315 9.310206 8.774145 2.265084 6.391670 9.932627 6.400582 2.299293 6.732446 9.128548 0.000000 2.851793 6.235466 1.441502 2.567581 6.332192 4.578417 2.887255 5.226288 8.341202 2.052875 1.469161 8.411500 0.000000 1.807335 6.624756 2.559589 3.308199 4.898948 4.130468 3.504447 4.720165 7.003124 1.451587 2.503986 6.930873 1.544401 0.000000 3.503404 7.464162 2.480755 1.208849 5.891157 3.228465 4.408632 3.923178 7.683771 1.350844 2.510525 8.030677 1.555451 2.101933 0.000000 3.108371 8.905763 4.233896 3.219980 3.473046 2.300621 5.947331 2.377113 5.147960 1.357852 4.481125 5.674453 3.396275 2.478393 2.538008 0.000000 2.824075 9.261066 4.881613 4.514484 2.384438 3.362692 6.327026 3.061805 4.196786 2.366136 5.266351 4.639350 4.166226 2.888433 3.689884 1.354441 0.000000 1.825006 8.597167 4.618463 5.231085 2.901332 4.708926 5.625694 4.491067 4.886787 2.907388 5.135623 4.908605 4.078575 2.645316 4.179050 2.538098 1.527015 0.000000 4.149387 10.596267 6.352430 5.724918 1.411951 3.875113 7.798794 3.201018 2.710010 3.780080 6.737483 3.565529 5.664925 4.383671 5.055729 2.537132 1.509830 2.517841 0.000000 4.417878 3.797214 3.010175 4.579977 8.016963 6.545242 1.229947 7.610867 10.220722 4.324309 1.389408 9.820408 2.507658 3.321599 3.831918 5.612117 6.196000 5.761737 7.671802 0.000000 4.531130 9.956802 5.174551 3.224746 4.014728 1.347536 7.113993 1.214673 5.176333 2.411922 5.353945 6.056064 4.366171 3.779805 3.083862 1.470364 2.465076 3.891543 2.983539 6.625669 0.000000 4.411895 7.252863 1.419695 3.177351 8.297445 6.103116 3.745394 6.247656 10.077574 3.913908 3.032875 10.490608 2.419205 3.796958 2.962630 5.104833 5.951820 5.898214 7.375068 3.624507 5.746321 0.000000 5.836597 2.779535 4.428504 5.467658 9.039743 7.321163 2.405680 8.685667 11.269367 5.490676 2.429163 10.695732 3.828139 4.599878 4.910127 6.742802 7.385203 7.029789 8.813624 1.515602 7.633777 4.791530 0.000000 6.176953 1.712415 5.443547 6.561494 9.052278 7.939820 2.952404 9.394492 11.335939 6.152963 3.455165 10.466677 4.732807 5.089883 5.855142 7.275628 7.711169 7.195701 9.054327 2.458738 8.277131 6.053772 1.503237 0.000000 5.949473 2.569083 5.863481 6.715127 8.209369 7.530896 3.601029 9.074903 10.488954 5.939603 3.824449 9.426077 4.925525 4.874498 5.910347 6.882516 7.173839 6.655895 8.395737 3.141857 7.910115 6.685136 2.595016 1.377500 0.000000 5.998177 11.790229 8.502583 7.856436 1.373106 5.503849 9.497011 5.179447 1.226407 5.880256 8.567450 1.372947 7.691466 6.270473 7.176870 4.698756 3.662471 4.179356 2.368012 9.378072 4.980382 9.611824 10.369343 10.329283 9.420097 0.000000 6.911575 2.568909 7.113645 8.114571 8.935217 8.741991 4.627993 10.280694 11.196788 7.186663 5.210279 9.894405 6.245629 6.053338 7.270254 8.036330 8.168708 7.516490 9.293141 4.404368 9.111962 7.987495 3.787721 2.324090 1.424820 10.063324 0.000000 7.714551 1.712271 7.591946 8.881243 10.169737 9.851826 4.827586 11.337632 12.449828 8.131093 5.792331 11.187872 6.917783 6.938572 8.076073 9.091070 9.263338 8.534142 10.458543 4.742537 10.189381 8.344730 3.924430 2.459442 2.324217 11.328074 1.377442 0.000000 2.470203 6.080564 3.439412 3.914394 4.783848 4.275602 3.554785 5.257115 7.012577 2.130857 2.596138 6.602966 2.240573 1.097301 2.782135 2.930664 3.199818 2.905025 4.572870 3.247233 4.184760 4.638707 4.290427 4.511376 4.056319 6.137716 5.181137 6.187734 0.000000 4.746972 5.189961 3.238865 3.037473 7.440702 4.940004 3.198793 6.331299 9.508514 3.412472 1.017166 9.303340 2.158070 3.087945 2.613820 4.656645 5.589074 5.684961 6.991999 2.072430 5.304866 3.565431 2.518962 3.587957 3.910799 8.760531 5.335211 5.967177 3.026272 0.000000 2.375270 9.439439 5.265630 6.069230 3.030337 5.509429 6.373284 4.896629 4.658940 3.829979 6.089978 4.869336 4.953146 3.617944 5.064879 3.327339 2.160395 1.095242 2.630537 6.647975 4.535118 6.522137 7.969458 8.116918 7.591794 4.091613 8.374673 9.352071 3.959033 6.697488 0.000000 2.410337 8.203704 5.197072 5.794806 2.749450 5.048422 5.657691 5.207489 4.931923 3.441854 5.277855 4.441507 4.475596 2.943071 4.701634 3.139195 2.157406 1.095441 2.905525 5.771774 4.465688 6.533067 6.901750 6.846830 6.131861 4.005032 6.853715 7.940998 2.785909 5.782917 1.770214 0.000000 4.309707 11.232520 6.635407 6.312129 2.061817 4.753779 8.229269 3.614473 2.693276 4.394251 7.356922 3.913702 6.163905 4.924221 5.639455 3.227805 2.138066 2.751255 1.097175 8.236077 3.681812 7.652427 9.475652 9.742193 9.139334 2.657241 10.014181 11.128069 5.256733 7.712581 2.420103 3.313577 0.000000 4.965059 11.182738 6.800513 5.647657 2.042701 3.373490 8.425922 2.568178 2.638250 4.046356 7.109335 3.877603 6.061870 4.931828 5.189663 2.693655 2.173240 3.482010 1.094228 8.170949 2.553319 7.677045 9.250830 9.578269 8.938193 2.614773 9.899051 11.089874 5.135569 7.232278 3.673458 3.880686 1.769917 0.000000 4.888652 7.561999 2.043624 4.234370 9.054681 7.128261 4.023377 7.087219 10.804201 4.843841 3.875965 11.248072 3.321439 4.596163 4.008058 5.984069 6.710789 6.504204 8.114480 4.167504 6.675021 1.093497 5.316784 6.552286 7.291146 10.360126 8.517521 8.740694 5.455809 4.496122 7.007584 7.169306 8.280938 8.477665 0.000000 4.686324 8.211462 2.069314 2.700366 8.146817 5.642296 4.733348 5.568944 9.754674 3.790620 3.666337 10.385112 2.836150 4.068585 2.793032 4.819348 5.770568 5.957479 7.097276 4.509315 5.224185 1.093319 5.644350 6.918679 7.454357 9.405958 8.798198 9.250395 4.992120 4.025918 6.541210 6.702704 7.346610 7.271491 1.770693 0.000000 5.074432 6.674452 2.088709 3.222490 8.806951 6.268575 3.596429 6.757066 10.665767 4.295934 2.672907 10.949466 2.611500 4.142488 3.162760 5.572165 6.519805 6.517878 7.968520 3.211655 6.142814 1.093761 4.111756 5.498763 6.254278 10.138866 7.583378 7.873010 4.794651 3.008371 7.252316 7.031826 8.362767 8.223814 1.773120 1.794022 0.000000 6.232329 3.480504 4.744794 5.092583 9.027569 6.850029 3.293339 8.404288 11.202614 5.403744 2.480285 10.674142 3.947930 4.759156 4.714710 6.618284 7.399714 7.262880 8.786026 2.169716 7.332424 4.970257 1.095592 2.131368 2.923892 10.331179 4.189333 4.481157 4.411347 2.113458 8.267242 7.145457 9.530777 9.103320 5.642988 5.672152 4.178786 0.000000 6.525248 2.805516 4.752336 6.016129 10.015109 8.172847 2.719760 9.440724 12.231767 6.276911 3.124349 11.724179 4.443302 5.407973 5.563613 7.580419 8.257033 7.868764 9.718205 2.122211 8.445579 4.876015 1.095859 2.172299 3.477785 11.359533 4.476104 4.292610 5.235833 3.251507 8.760783 7.811617 10.328194 10.156352 5.224090 5.796032 4.102941 1.763224 0.000000 6.215090 10.449885 6.395580 3.657712 5.210115 0.980939 8.106121 2.437146 6.127982 3.753992 6.022896 6.873667 5.410332 5.079980 3.971692 3.183042 4.193658 5.607267 4.490370 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7.065653 7.556319 7.201987 7.379966 6.723182 5.403621 5.481593 6.559466 6.151662 5.571129 4.226138 7.757961 6.205490 7.205963 8.449878 7.856262 0.000000 7.764560 3.698095 5.300011 5.831728 11.186115 7.727485 4.917306 9.757195 12.457531 6.743521 3.777867 12.879627 5.013413 6.335866 5.738243 8.100214 9.091722 9.027449 10.538087 3.809602 8.574629 4.763812 2.933795 2.181502 1.093908 12.159200 2.240355 3.391439 6.391393 3.175562 9.987269 9.097919 11.162151 10.746260 5.481666 5.095618 3.714073 2.698446 3.858702 8.267876 0.000000 9.373509 3.694865 7.011007 6.238256 12.083701 7.715187 6.937374 9.909457 13.626561 7.649313 5.315490 13.986270 6.446066 7.723505 6.561266 8.818701 10.028614 10.340468 11.328748 5.697143 8.848371 6.366453 4.813049 3.407513 2.242130 13.237919 1.092399 2.181598 7.816603 4.372352 11.356347 10.461561 12.022197 11.281524 7.215373 6.253691 5.491047 5.002095 5.523742 7.956884 2.651009 0.000000 9.392477 2.510094 7.690781 6.248438 11.066354 6.616732 7.061583 8.927907 12.941134 7.228859 5.560304 12.951841 6.673727 7.543117 6.485171 8.136473 9.356279 9.890693 10.463827 5.889403 7.922973 7.482390 5.065347 3.623306 3.420604 12.346144 2.238259 1.088418 7.417032 4.675908 10.971119 9.861865 11.316483 10.242401 8.509252 7.282417 6.818555 5.725661 5.387025 6.731051 4.407086 2.670002 0.000000 6.683921 11.974073 9.557805 9.894559 3.219568 8.476031 9.245910 7.320505 2.609298 7.591077 9.945968 1.016072 9.059702 7.512317 8.976074 6.660799 5.354730 4.999552 4.504287 10.001648 7.390063 10.957852 11.295989 12.118263 13.236614 2.064714 13.932428 13.429267 7.272158 10.717511 4.452087 4.609970 4.499297 5.136913 11.289799 11.117177 11.635299 11.973535 11.097099 9.082185 13.662229 14.868311 13.895139 0.000000 6.440076 10.690753 9.108827 9.089770 2.397472 7.326150 8.511860 6.421082 3.242249 6.774281 9.098974 1.017211 8.369414 6.825509 8.189813 5.822342 4.696243 4.635395 3.886171 9.149015 6.407436 10.498782 10.329520 11.037787 12.200130 2.083955 12.789593 12.161680 6.450706 9.787770 4.471932 4.073798 4.300791 4.307907 10.990911 10.608880 11.076815 11.113480 10.065864 7.901027 12.736594 13.747622 12.551425 1.768055 0.000000 0.2651628 0.0773308 0.0732845 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= 303 304 304 304 304 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 22155 NPrTT= 112265 LenC2= 17363 LenP2D= 51635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.39D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 302 303 304 304 304 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2104.30906033970 -2103.89428122848 0.414779111214 -2104.75558517961 -0.861303951123 -2104.87584845150 -0.120263271891 -2104.98572270285 -0.109874251356 -2105.00785009702 -0.022127394172 -2105.00989791663 -0.002047819600 -2105.01010231278 -0.000204396159 -2105.01015316369 -0.000050850904 -2105.01015760403 -0.000004440340 -2105.01020715015 -0.000049546117 -2105.01021143631 -0.000004286161 -2105.01020948930 0.000001947008 -2105.01021192559 -0.000002436292 -2105.01021198624 -0.000000060646 -2105.01021198932 -0.000000003087 -2105.01021198952 -0.000000000195 -2105.01021198961 -0.000000000095 -2105.01021198956 0.000000000051 -2105.01021199 19 2.099400459435e+03 -1.093601450457e+04 3.741402179654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349300 IEndB= 349300 NGot= 536870912 MDV= 536647483 LenX= 536647483 LenY= 536538142 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. 4.38233493e-01 1.63910499e+00 1.76386768e+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 16 16 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015704222 -0.002530691 -0.037628289 0.044999433 -0.019259816 -0.015856413 -0.012338045 0.042080201 -0.013112798 -0.005887308 -0.049328489 0.038525082 0.028433306 0.035161214 0.002605704 0.013467569 0.010114428 0.029173637 -0.000511159 0.005844028 -0.039441507 -0.045429147 -0.030725419 -0.004928374 -0.037945272 -0.025110053 -0.003286185 -0.016205236 0.027077451 0.008628244 -0.003619408 -0.007825314 -0.006588966 0.010828718 0.012130659 0.001765370 0.037573955 -0.009276767 0.019721894 0.005793516 -0.006143107 -0.019869684 0.021217765 0.008537869 -0.019162982 -0.022560011 0.006308957 -0.004293558 -0.007254723 0.020716951 -0.020622512 -0.009515545 0.005416254 0.015866793 0.000958854 -0.042601597 0.002998634 -0.001808528 -0.005921124 0.025618365 0.021580601 0.014568254 -0.009139167 0.005195319 -0.022073592 0.004676822 0.000472666 0.004775182 0.006602801 -0.020640368 -0.025981254 0.010811786 -0.006571418 0.001416469 0.003034606 0.003836355 0.028347216 0.003854234 -0.004498329 0.007257126 0.001188420 0.002589677 0.035673950 -0.000003972 0.002909137 0.002916412 -0.001492183 -0.002340295 -0.004050400 0.003590881 -0.004001099 0.000688598 -0.003299060 -0.001139743 0.007091943 0.000357950 -0.005428549 -0.002272201 -0.005069067 -0.004349270 -0.006462730 0.002539538 0.001748433 0.001904639 -0.006475313 -0.004493233 -0.006815121 0.005822688 0.005449602 -0.001452121 0.007244257 -0.000577969 -0.003435266 0.007310710 0.005738452 -0.000644764 -0.001587489 -0.004821775 -0.007965460 0.009228003 -0.006411613 -0.000844748 0.001883952 -0.002842009 0.005745753 0.000907135 0.003256833 0.003419355 -0.001142014 -0.004868794 -0.005141336 -0.000708465 0.004304433 -0.001331542 -0.000249509 0.049328489 0.016122127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2105.07391564776 -2105.07392883037 -0.000013182614 -2105.07402295569 -0.000094125319 -2105.07401136828 0.000011587417 -2105.07402770279 -0.000016334515 -2105.07402729657 0.000000406225 -2105.07402797366 -0.000000677090 -2105.07402800347 -0.000000029812 -2105.07402800435 -0.000000000883 -2105.07402800447 -0.000000000117 -2105.07402800453 -0.000000000058 -2105.07402800 11 2.097136938211e+03 -1.095344244273e+04 3.751997780381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349300 IEndB= 349300 NGot= 536870912 MDV= 536647483 LenX= 536647483 LenY= 536538142 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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5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S 0.74110 1.22726 0.97890 1.00717 1.08815 0.87164 1.79007 1.80000 1.80355 0.21243 0.21094 0.21024 0.58862 0.71711 0.76351 0.37389 0.61276 0.70509 0.74106 1.22732 0.97811 1.00726 1.09235 0.86596 1.80379 1.80007 1.79153 0.20976 0.21015 0.21130 0.77106 0.72669 0.61837 0.74854 0.59907 0.34077 1.13240 0.85931 0.94658 0.92390 1.25288 0.97697 1.18071 0.38815 0.17811 0.39298 1.13254 0.85913 0.98030 0.84880 1.22159 1.07412 1.07689 0.40150 0.34054 0.24235 1.13239 0.85933 0.94801 0.89878 1.18470 1.14539 1.08569 0.39259 0.37136 0.27604 1.13237 0.85936 0.95478 0.89543 1.16226 1.24756 1.03454 0.37940 0.49123 0.24672 1.13252 0.85917 0.97405 0.86614 1.21256 1.10964 1.05475 0.38000 0.39310 0.25860 1.13254 0.85914 0.97580 0.86714 1.08563 1.04608 1.24082 0.26233 0.38442 0.39001 1.13252 0.85919 0.97310 0.85350 1.12748 1.07220 1.18353 0.39352 0.26719 0.41839 1.15930 0.83083 0.83085 0.72170 0.99726 1.09403 0.96959 0.14547 0.30149 0.10375 1.15915 0.83108 0.82025 0.73957 0.99954 1.10275 1.01584 0.18282 0.36282 0.20304 1.15906 0.83138 0.82307 0.71099 1.12598 0.96600 1.06635 0.41909 0.18324 0.32881 1.17449 0.81374 0.74183 0.57022 0.83586 0.78386 0.87030 0.00455 -0.06003 0.04059 1.17444 0.81397 0.71773 0.82985 0.83068 0.95017 0.77691 0.07584 0.29979 0.06694 1.17460 0.81394 0.79142 0.26356 0.82897 0.76673 0.86970 0.17721 0.14685 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0.63898 0.81896 0.87508 0.89805 0.22594 0.13121 0.16902 0.50882 0.13079 0.48385 0.14585 0.50253 0.19008 0.50338 0.20836 0.50114 0.22647 0.50871 0.20354 0.51269 0.24415 0.51017 0.23609 0.51255 0.27509 0.50305 0.23304 0.50392 0.23501 0.47113 0.13907 0.51101 0.22758 0.51039 0.23969 0.50649 0.22584 0.48694 0.16809 0.48638 0.17223 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 S S O O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.297586 0.256843 -0.231987 -0.177757 -0.294294 -0.403648 -0.240532 -0.243915 -0.280606 -0.154278 -0.416863 -0.613984 0.224600 -0.536327 0.095268 0.149315 0.405779 -0.848213 -0.479629 0.221507 0.122741 -0.535664 -0.585265 -0.110273 -0.277987 0.307075 -0.122216 -0.503169 0.360390 0.370305 0.307395 0.288259 0.272389 0.287753 0.243165 0.253741 0.212362 0.263912 0.261063 0.389802 0.261410 0.249921 0.267665 0.344974 0.341389 0.00000 1.32457119e+00 1.33851574e+00 6.88662063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3667 3.4022 1.7504 5.0964 -159.8824 -160.1483 -177.2981 -29.5257 18.7374 -5.9408 5.8939 5.6280 -11.5219 -29.5257 18.7374 -5.9408 77.2491 -72.4110 49.6854 -67.1867 41.3973 -36.7269 -14.7880 34.8965 -51.0345 68.3052 -13861.9520 -1946.5178 -3061.7405 -551.6099 -843.4408 62.5326 -181.5788 -945.6024 -15.1769 -2183.2467 -2555.9393 -815.4905 -446.3821 -193.3344 -41.6417 0 -2105.074028 8.242E-9 1.713E-5 4.3819814,4.184247,-8.5662284,-21.951657,13.9308077,-4.4168223 C01 [X(C16H17N3O7S2)] 1.3245712 1.3385157 0.6886621 @ -0.000017770 0.000022893 -0.000012545 0.000003209 -0.000011787 -0.000004921 0.000010394 0.000018949 0.000010281 -0.000000339 -0.000021537 -0.000004692 -0.000001076 -0.000015116 0.000026052 0.000004118 -0.000012510 0.000015181 0.000006966 0.000023756 -0.000029126 -0.000022470 -0.000009336 0.000014478 0.000000899 0.000005708 0.000003913 -0.000007258 -0.000054351 -0.000015727 0.000021905 0.000015690 0.000028214 0.000003823 0.000003044 0.000001977 -0.000035175 -0.000047599 -0.000063524 0.000026375 0.000028654 0.000040884 0.000004677 0.000046572 0.000004767 0.000007224 0.000003209 0.000027573 -0.000016502 0.000008343 -0.000009362 0.000030052 -0.000020620 0.000000068 0.000001372 0.000011528 -0.000023596 0.000006034 -0.000005627 0.000036222 0.000020341 -0.000012492 -0.000047002 -0.000001976 0.000000979 -0.000017259 -0.000014056 0.000031005 0.000047348 0.000016900 0.000017686 0.000002230 -0.000014942 -0.000020209 -0.000003500 -0.000002845 -0.000003814 -0.000022987 0.000007230 0.000003073 0.000007087 -0.000021652 -0.000007932 0.000014636 -0.000010167 -0.000000731 -0.000006218 0.000001975 -0.000002335 -0.000005364 0.000003539 -0.000004724 -0.000005550 -0.000003733 0.000010964 0.000008869 0.000002241 -0.000005956 0.000003704 -0.000004888 -0.000005914 -0.000004993 0.000008964 0.000007735 -0.000013158 0.000004962 0.000000902 -0.000012838 0.000004397 0.000002991 -0.000005379 -0.000006695 0.000003531 -0.000006477 0.000000343 0.000002682 -0.000008746 -0.000005418 -0.000015228 0.000000232 -0.000004300 0.000013546 -0.000002140 0.000001949 0.000000253 0.000002722 -0.000001362 -0.000009707 0.000009571 -0.000002785 0.000002520 0.000007212 -0.000004478 0.000001312 0.000011881 410.31709999999975 AuxInfo=1/0/N:22,27,25,28,23,19,18,17,24,20,16,21,15,14,26,13,12,11,10,7,6,8,4,9,3,5,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,20.1,22.1,23.1,24.1/rA:45SSOO1OOO1O1O1NNNCCC3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3s11;s1s10s13;s4s10s13;s10;s16;s1s17;s5s17;s7s11;s6s8s16;s3;s20;s2s23;s24;s5s9s12;s25;s2s27;s14;s11;s18;s18;s19;s19;s22;s22;s22;s23;s23;s6;s25;s27;s28;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000002638 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H17N3O7S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 410.31709999999975 0 1 AuxInfo=1/0/N:22,27,25,28,23,19,18,17,24,20,16,21,15,14,26,13,12,11,10,7,6,8,4,9,3,5,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,20.1,22.1,23.1,24.1/rA:45SSOO1OOO1O1O1NNNCCC3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3s11;s1s10s13;s4s10s13;s10;s16;s1s17;s5s17;s7s11;s6s8s16;s3;s20;s2s23;s24;s5s9s12;s25;s2s27;s14;s11;s18;s18;s19;s19;s22;s22;s22;s23;s23;s6;s25;s27;s28;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1464.inp" -scrdir="/scratch/" chk=000002638-Freq.chk nprocshared=4 mem=4GB #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 000002638 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 32 32 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000211 0.000048 0.107533 0.025657 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.877172e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2999.2337352935 330 764 330 111 111 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 45 45 45 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 0 410.31709999999975 AuxInfo=1/0/N:22,27,25,28,23,19,18,17,24,20,16,21,15,14,26,13,12,11,10,7,6,8,4,9,3,5,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,20.1,22.1,23.1,24.1/rA:45SSOO1OOO1O1O1NNNCCC3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3s11;s1s10s13;s4s10s13;s10;s16;s1s17;s5s17;s7s11;s6s8s16;s3;s20;s2s23;s24;s5s9s12;s25;s2s27;s14;s11;s18;s18;s19;s19;s22;s22;s22;s23;s23;s6;s25;s27;s28;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.527493 0.000000 2.941789 6.167629 0.000000 4.589563 5.524310 3.302565 0.000000 4.776279 9.397455 7.276167 6.911123 0.000000 5.364627 5.849969 5.531411 2.988913 5.276409 0.000000 4.023747 4.758928 3.439468 5.374494 7.393618 6.370358 0.000000 5.524275 8.110016 6.503908 4.338061 4.182020 2.323154 7.778276 0.000000 5.056066 11.206373 7.854235 8.067824 2.366448 7.057453 8.434304 5.623348 0.000000 2.766613 5.739404 3.177114 2.451290 4.736512 2.699328 4.256425 3.624894 6.010827 0.000000 4.150254 3.768176 2.433797 3.300405 7.468779 4.868161 2.337394 6.562980 8.681695 3.141585 0.000000 6.112009 11.085283 8.904478 9.039746 2.271401 7.502040 8.598817 6.409445 2.348440 6.742127 9.166452 0.000000 2.939789 5.042902 1.441372 2.621163 6.550654 4.373412 2.907891 5.655032 7.539204 2.129481 1.456630 8.306215 0.000000 1.883361 5.689948 2.471730 3.387209 5.092641 4.096345 2.992754 4.997795 6.123705 1.489646 2.565169 6.760882 1.565066 0.000000 3.494001 5.271072 2.552899 1.243880 6.119802 3.020621 4.312157 4.323731 7.277147 1.415791 2.523750 8.142400 1.584975 2.146520 0.000000 3.236380 6.758522 4.421996 3.305640 3.607932 2.383558 5.431138 2.456433 5.012577 1.411753 4.529023 5.771882 3.521231 2.582323 2.620347 0.000000 2.914043 7.781870 4.977122 4.554437 2.458418 3.636268 5.768703 3.042155 3.663713 2.423516 5.370615 4.514998 4.282848 2.990729 3.745493 1.381516 0.000000 1.899253 8.045648 4.600000 5.209793 2.881544 4.888502 5.110984 4.550020 3.446845 2.929502 5.256065 4.324888 4.155257 2.694571 4.180029 2.554924 1.521594 0.000000 4.234455 8.991127 6.451306 5.753450 1.494812 4.295837 7.189651 2.936115 2.802824 3.835267 6.846353 3.648624 5.783207 4.496233 5.109801 2.545152 1.513711 2.542048 0.000000 4.537992 3.712480 3.252579 4.663863 7.826056 5.867554 1.262428 7.545411 9.037605 4.064975 1.390231 9.274364 2.514748 3.122690 3.781640 5.366531 5.993302 5.625092 7.448228 0.000000 4.697327 6.944073 5.472339 3.389088 4.181419 1.395455 6.574209 1.255446 5.778071 2.470884 5.335122 6.449977 4.499994 3.883227 3.208362 1.493006 2.527694 3.943506 3.020922 6.301716 0.000000 4.351533 6.349066 1.476829 3.390580 8.566282 6.132473 4.428467 7.230296 9.135334 4.202214 2.989334 10.290932 2.455903 3.812778 3.154710 5.446601 6.179939 5.972893 7.613935 3.936091 6.247243 0.000000 6.087099 2.888923 4.574945 5.610857 9.121069 6.740797 2.452123 8.659556 10.478786 5.370445 2.488500 10.550115 3.878223 4.606262 4.945116 6.649919 7.375528 7.099367 8.790379 1.550327 7.404504 4.916413 0.000000 6.905894 1.814833 5.107788 5.329587 9.671673 6.461203 3.758606 8.585688 11.188793 5.628815 2.854331 11.300035 4.296530 5.236172 4.970183 6.883516 7.828954 7.824847 9.204298 2.607351 7.357731 5.150067 1.503795 0.000000 7.663363 2.640141 5.433975 5.507859 10.682581 7.052189 4.787746 9.188694 12.122716 6.339280 3.525846 12.412648 4.856869 6.062059 5.415074 7.632856 8.675760 8.731609 10.071389 3.591753 8.002489 5.084705 2.613614 1.390742 0.000000 5.161878 10.578760 7.925214 7.958906 1.414006 6.596011 8.084560 5.344937 1.257060 5.760757 8.395553 1.374598 7.397284 5.903240 7.122557 4.721339 3.407165 3.340496 2.467036 8.671925 5.424670 9.257098 10.030739 10.715128 11.733284 0.000000 8.593423 2.639645 6.408810 5.753253 11.208926 7.052509 6.000090 9.284853 12.796001 6.883605 4.482647 13.054597 5.709719 6.888940 5.909605 8.062164 9.227868 9.497952 10.535594 4.765032 8.170865 5.969510 3.842895 2.381470 1.444072 12.359196 0.000000 8.631265 1.793861 6.823533 5.769241 10.674197 6.458185 6.106426 8.765214 12.447067 6.664869 4.658949 12.515837 5.867075 6.810689 5.883200 7.700806 8.876755 9.272804 10.082416 4.914314 7.676487 6.623631 4.036098 2.564119 2.363370 11.896594 1.384638 0.000000 2.479971 5.333546 3.289965 4.190320 5.019964 4.413704 2.490359 5.454340 6.258448 2.187302 2.715810 6.513156 2.274390 1.097620 2.966609 3.065608 3.319813 2.907516 4.723491 2.825474 4.315929 4.620005 4.224664 4.999269 6.026520 5.853212 6.886317 6.681943 0.000000 5.020254 3.198535 3.055387 3.091531 8.082156 4.781728 3.227322 6.684692 9.408214 3.580194 1.025774 9.895027 2.141496 3.370530 2.684703 4.925829 5.944925 6.035390 7.373519 2.076480 5.473819 3.186286 2.583674 2.368635 2.799366 9.098876 3.577535 3.791626 3.565778 0.000000 2.435530 9.142300 5.287026 6.028353 2.861672 5.741749 6.006370 5.017285 2.622049 3.899644 6.239920 3.934099 5.061101 3.684644 5.075341 3.378171 2.156354 1.104303 2.626187 6.599697 4.642181 6.623902 8.099779 8.870071 9.746262 2.856127 10.537484 10.350362 3.953165 7.035028 0.000000 2.474700 7.855240 5.095860 5.823437 2.795568 5.246773 4.838242 5.128729 3.666215 3.403817 5.366031 3.922050 4.502690 2.944567 4.709560 3.122136 2.166221 1.105187 2.983819 5.487871 4.456161 6.531495 6.884154 7.709092 8.747395 3.254459 9.547445 9.239030 2.728789 6.190388 1.779232 0.000000 4.420610 9.880202 6.721744 6.182143 2.115585 5.057664 7.817976 3.407582 2.298088 4.442179 7.464248 3.816562 6.267702 5.046098 5.605959 3.221236 2.162250 2.873847 1.107493 8.116997 3.693239 7.837986 9.526755 9.973526 10.773087 2.476400 11.273104 10.908886 5.418495 8.015214 2.554778 3.521131 0.000000 5.084244 8.970996 6.990852 5.759235 2.084362 3.841606 7.753399 2.201882 3.650690 4.113261 7.178703 4.235453 6.199101 5.041993 5.294553 2.711807 2.193220 3.501350 1.096998 7.868309 2.603094 8.047542 9.117207 9.369611 10.201478 3.208114 10.518815 9.970690 5.263815 7.575762 3.705889 3.885078 1.801417 0.000000 4.636135 7.374510 2.054549 4.314318 9.084389 7.057811 5.042600 7.939836 9.389936 5.006236 3.960937 10.696545 3.345849 4.510168 4.084283 6.160543 6.739470 6.383135 8.133258 4.734186 7.033653 1.099669 5.719073 6.069718 5.947476 9.639024 6.886977 7.631628 5.339409 4.239728 6.888940 6.994608 8.230648 8.649692 0.000000 4.719805 6.444369 2.138858 2.688036 8.530365 5.615002 5.183973 6.675651 9.168462 4.067149 3.381041 10.404808 2.744589 4.080695 2.839710 5.201611 6.081965 6.134317 7.439067 4.561602 5.774072 1.105398 5.490620 5.468812 5.303024 9.299369 5.946099 6.537571 4.984192 3.343659 6.784538 6.794296 7.642615 7.749357 1.808864 0.000000 5.069838 5.718393 2.139286 3.837801 9.234049 6.520256 4.192429 7.893677 9.960079 4.737517 2.723415 10.945872 2.771007 4.263248 3.631044 6.079364 6.886764 6.673189 8.358781 3.511972 6.831798 1.107293 4.199122 4.349711 4.144869 9.986351 5.112377 5.899236 4.880052 2.745689 7.411649 7.099143 8.683492 8.756248 1.803536 1.813352 0.000000 6.506928 3.782167 4.767190 6.251504 9.924443 7.685512 2.792921 9.540799 11.119333 6.128508 3.094967 11.279115 4.389435 5.234034 5.613403 7.459255 8.130239 7.719648 9.583324 2.137513 8.290265 4.946058 1.107025 2.141074 2.782778 10.748928 4.171660 4.655538 4.934909 3.223752 8.657914 7.535279 10.251440 9.979871 5.592330 5.656773 4.109234 0.000000 6.448223 3.012588 5.373123 6.368933 9.089407 7.090532 2.615485 8.990293 10.535212 5.804646 3.275236 10.366186 4.573603 4.992296 5.611392 6.971071 7.589580 7.266218 8.932923 2.134969 7.742301 5.891174 1.104327 2.174550 3.429425 9.985510 4.502361 4.445735 4.380499 3.473390 8.271804 6.885350 9.735218 9.262987 6.677055 6.476983 5.243389 1.763918 0.000000 6.301645 6.309038 6.367553 3.520944 5.871659 0.994762 7.302473 2.399712 7.661970 3.656340 5.691667 8.100941 5.253773 5.075559 3.822613 3.246723 4.427978 5.770646 4.864416 6.727567 1.961980 6.833706 7.496498 7.065654 7.556320 7.201987 7.379966 6.723182 5.403621 5.481594 6.559466 6.151662 5.571128 4.226138 7.757961 6.205490 7.205963 8.449878 7.856263 0.000000 7.764560 3.698095 5.300012 5.831727 11.186115 7.727485 4.917306 9.757195 12.457531 6.743521 3.777867 12.879627 5.013413 6.335866 5.738243 8.100214 9.091722 9.027449 10.538087 3.809602 8.574629 4.763812 2.933796 2.181501 1.093907 12.159200 2.240355 3.391439 6.391392 3.175562 9.987269 9.097919 11.162151 10.746260 5.481666 5.095618 3.714073 2.698446 3.858702 8.267876 0.000000 9.373508 3.694865 7.011007 6.238255 12.083700 7.715187 6.937373 9.909457 13.626561 7.649313 5.315490 13.986269 6.446066 7.723504 6.561265 8.818700 10.028614 10.340468 11.328748 5.697143 8.848371 6.366453 4.813049 3.407512 2.242129 13.237919 1.092399 2.181597 7.816602 4.372352 11.356347 10.461561 12.022197 11.281523 7.215373 6.253691 5.491047 5.002095 5.523741 7.956884 2.651009 0.000000 9.392476 2.510094 7.690782 6.248437 11.066353 6.616732 7.061583 8.927906 12.941134 7.228859 5.560304 12.951841 6.673727 7.543117 6.485171 8.136473 9.356279 9.890692 10.463827 5.889403 7.922973 7.482390 5.065347 3.623306 3.420605 12.346144 2.238259 1.088418 7.417032 4.675908 10.971119 9.861865 11.316482 10.242401 8.509253 7.282416 6.818555 5.725661 5.387025 6.731051 4.407086 2.670002 0.000000 6.683921 11.974072 9.557804 9.894558 3.219568 8.476030 9.245909 7.320505 2.609298 7.591078 9.945967 1.016072 9.059702 7.512317 8.976073 6.660799 5.354730 4.999552 4.504286 10.001648 7.390062 10.957851 11.295989 12.118263 13.236614 2.064714 13.932427 13.429267 7.272158 10.717511 4.452086 4.609969 4.499297 5.136913 11.289799 11.117176 11.635299 11.973534 11.097099 9.082185 13.662229 14.868310 13.895139 0.000000 6.440077 10.690753 9.108827 9.089770 2.397473 7.326150 8.511860 6.421083 3.242249 6.774282 9.098974 1.017211 8.369414 6.825509 8.189814 5.822343 4.696244 4.635395 3.886171 9.149015 6.407436 10.498782 10.329520 11.037787 12.200131 2.083956 12.789593 12.161680 6.450706 9.787771 4.471932 4.073798 4.300791 4.307907 10.990912 10.608880 11.076816 11.113480 10.065865 7.901027 12.736594 13.747622 12.551425 1.768055 0.000000 C16H17N3O7S2 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 0 410.31709999999975 AuxInfo=1/0/N:22,27,25,28,23,19,18,17,24,20,16,21,15,14,26,13,12,11,10,7,6,8,4,9,3,5,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,20.1,22.1,23.1,24.1/rA:45SSOO1OOO1O1O1NNNCCC3C3C3CCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3s11;s1s10s13;s4s10s13;s10;s16;s1s17;s5s17;s7s11;s6s8s16;s3;s20;s2s23;s24;s5s9s12;s25;s2s27;s14;s11;s18;s18;s19;s19;s22;s22;s22;s23;s23;s6;s25;s27;s28;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2651628 0.0773308 0.0732845 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= 22155 NPrTT= 112265 LenC2= 17363 LenP2D= 51635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.39D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 303 303 303 303 303 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2104.39415390639 -2103.82243565587 0.571718250517 -2104.78264436896 -0.960208713091 -2104.92639998733 -0.143755618370 -2105.04330150093 -0.116901513598 -2105.06989927184 -0.026597770906 -2105.07363383897 -0.003734567133 -2105.07397141594 -0.000337576975 -2105.07404287473 -0.000071458782 -2105.07405004112 -0.000007166398 -2105.07397578334 0.000074257783 -2105.07397801894 -0.000002235602 -2105.07397633927 0.000001679673 -2105.07397940871 -0.000003069435 -2105.07397955597 -0.000000147269 -2105.07397956253 -0.000000006552 -2105.07397956291 -0.000000000380 -2105.07397956306 -0.000000000149 -2105.07397956304 0.000000000013 -2105.07397956 19 2.097137171379e+03 -1.095344280899e+04 3.751997922750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349840 IEndB= 349840 NGot= 536870912 MDV= 536646943 LenX= 536646943 LenY= 536537602 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 536870128 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= 660000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 5.63D+02 1.15D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 2.88D+02 2.67D+00. 135 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 8.75D-01 1.09D-01. 135 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 7.45D-04 1.81D-03. 122 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 1.64D-07 2.95D-05. 23 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 1.50D-11 4.88D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 4.12D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 688 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.671 24.639 239.800 43.664 7.697 200.555 535.370 80.686 482.527 114.733 26.811 403.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4586.400S 2017-04-10T04:11:28.000+02:00 -88.13195 -88.08670 -18.82076 -18.80863 -18.78709 -18.77916 -18.77369 -18.75669 -18.75095 -14.06698 -14.04810 -14.03844 -10.05943 -10.05514 -10.02673 -10.02528 -10.02236 -9.98390 -9.98172 -9.96494 -9.95809 -9.95495 -9.94566 -9.94461 -9.94079 -9.93803 -9.92906 -9.92768 -7.73358 -7.68711 -5.75539 -5.75059 -5.74538 -5.71017 -5.70701 -5.69510 -1.02997 -1.01429 -0.99184 -0.97010 -0.95667 -0.94856 -0.93488 -0.91836 -0.86047 -0.84997 -0.82254 -0.78542 -0.74599 -0.72748 -0.69557 -0.68775 -0.66726 -0.64724 -0.63654 -0.62178 -0.61518 -0.58278 -0.56717 -0.54954 -0.53459 -0.52590 -0.51717 -0.51116 -0.50066 -0.49137 -0.47694 -0.47471 -0.46871 -0.44879 -0.44180 -0.43420 -0.43038 -0.42613 -0.41906 -0.41065 -0.40577 -0.40311 -0.39724 -0.39627 -0.38976 -0.38508 -0.38221 -0.37860 -0.37402 -0.36963 -0.36330 -0.35741 -0.35612 -0.34746 -0.34542 -0.33633 -0.32954 -0.32226 -0.31800 -0.30965 -0.29967 -0.28604 -0.28102 -0.26462 -0.26245 -0.24870 -0.24715 -0.24456 -0.24131 -0.23970 -0.23689 -0.22216 -0.21603 -0.20898 -0.19541 -0.10495 -0.06942 -0.06253 -0.04093 -0.01674 -0.01591 -0.00671 -0.00301 0.00326 0.02156 0.03217 0.03411 0.03822 0.04466 0.06086 0.07055 0.07277 0.08057 0.09239 0.09540 0.09907 0.10208 0.10798 0.11838 0.11900 0.12316 0.13071 0.13321 0.13403 0.14692 0.14781 0.15653 0.15743 0.16374 0.16729 0.17451 0.17565 0.18145 0.19027 0.19517 0.20162 0.20595 0.20889 0.22388 0.22572 0.23067 0.23494 0.23904 0.24149 0.25095 0.25878 0.26267 0.27286 0.27366 0.27662 0.28546 0.28802 0.28846 0.29230 0.29871 0.30956 0.31648 0.32103 0.32705 0.33156 0.33563 0.33828 0.34455 0.34805 0.35426 0.36154 0.36747 0.37061 0.37907 0.38251 0.38938 0.39643 0.39797 0.40451 0.40806 0.41605 0.41933 0.42489 0.43769 0.44543 0.45435 0.45698 0.46076 0.46668 0.47273 0.47563 0.48885 0.49109 0.50119 0.50687 0.51405 0.52585 0.52805 0.53554 0.54775 0.55442 0.56601 0.57462 0.58086 0.58244 0.59074 0.59906 0.60535 0.60900 0.63551 0.63826 0.64129 0.65961 0.68030 0.68626 0.69534 0.70411 0.71656 0.71994 0.72867 0.73807 0.75485 0.77038 0.77984 0.78093 0.78751 0.79518 0.80438 0.81054 0.81852 0.82394 0.82942 0.84422 0.85536 0.85846 0.86780 0.87663 0.89194 0.90267 0.90757 0.91695 0.92114 0.92266 0.94883 0.95187 0.96832 0.97895 0.98867 0.99870 1.00516 1.01457 1.03315 1.04392 1.05895 1.06802 1.09457 1.10000 1.12019 1.12483 1.13986 1.14500 1.15040 1.15537 1.18086 1.20086 1.21271 1.24265 1.26569 1.27709 1.30948 1.32039 1.35112 1.37177 1.37879 1.45144 1.53347 1.57833 1.65170 1.67428 1.68275 1.70762 1.72646 1.74006 5.07941 5.10132 5.14696 5.15934 5.21579 5.27671 7.40024 7.43277 22.31642 22.32748 22.34624 22.41842 22.45119 22.48039 22.50916 22.51841 22.54585 22.57899 22.58507 22.60723 22.62974 22.64151 22.70785 22.71968 31.42999 31.48498 31.52207 41.44431 41.49756 41.52085 41.52660 41.53781 41.54119 41.55566 191.65611 191.67647 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 S S O O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.297556 0.256729 -0.232112 -0.177745 -0.294249 -0.403599 -0.240566 -0.243933 -0.280519 -0.154267 -0.417027 -0.613943 0.225329 -0.536569 0.095122 0.149438 0.405489 -0.847979 -0.479662 0.221445 0.122781 -0.535663 -0.585285 -0.110192 -0.278043 0.306915 -0.122228 -0.503112 0.360405 0.370269 0.307365 0.288254 0.272416 0.287773 0.243176 0.253692 0.212347 0.263927 0.261077 0.389800 0.261427 0.249930 0.267681 0.344966 0.341386 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 28 S S O O O O O O O N N N C C C C C C C C C C C C C C C C 0.297556 0.256729 -0.232112 -0.177745 -0.294249 -0.013799 -0.240566 -0.243933 -0.280519 -0.154267 -0.046758 0.072410 0.225329 -0.176165 0.095122 0.149438 0.405489 -0.252361 0.080526 0.221445 0.122781 0.173552 -0.060282 -0.110192 -0.016616 0.306915 0.127702 -0.235431 0.00000 1.32631901e+00 8.88012409e-01 -1.21337070e+00 3.18671419e+02 2.46391146e+01 2.39800169e+02 4.36643994e+01 7.69720864e+00 2.00555340e+02 -6.1458 -5.6736 -0.0025 -0.0021 -0.0016 4.6677 10.0206 19.1708 22.7793 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5927 19.0834 22.7527 32.7449 37.1591 45.2451 52.5678 61.7640 65.1454 70.7618 84.3120 92.4678 103.4922 114.5441 122.4542 144.0630 158.9842 174.0414 185.4150 196.3837 219.0954 223.0972 249.5838 276.7847 281.9334 302.2577 312.7761 328.8774 341.4978 360.3095 373.1235 435.1420 436.2032 457.5896 475.0632 496.9349 513.4995 521.8421 526.6406 551.0604 556.6158 571.8898 583.1457 599.1368 608.5485 613.5548 638.1858 647.6729 663.8883 666.6428 687.7962 699.8451 701.8827 709.6810 721.3549 731.6185 758.8683 766.4071 795.2096 821.3213 828.6123 842.5817 860.0048 886.2096 908.9721 919.7011 937.2076 960.9718 969.9863 991.9814 1020.1442 1039.4514 1040.7721 1051.6044 1061.0458 1065.3164 1080.7909 1111.9739 1118.9309 1126.8315 1134.8936 1160.5447 1170.9303 1190.1069 1199.6761 1207.0438 1238.3218 1242.1307 1249.1200 1268.3178 1284.0713 1289.6635 1291.2488 1311.7025 1342.3564 1363.1356 1384.9226 1426.3504 1427.4978 1433.9456 1456.7291 1462.7984 1462.8922 1477.1546 1478.4258 1550.6974 1588.5109 1610.2220 1622.4953 1630.0249 1686.9761 1713.7627 2968.2341 3004.2837 3006.5988 3007.3820 3063.4238 3067.7567 3072.0947 3107.9999 3127.9514 3136.1312 3162.4744 3186.3071 3239.9562 3484.2113 3531.6704 3556.4381 3713.5979 6.7891 7.1490 8.0440 6.2291 6.1260 9.7118 6.8632 5.2945 4.5063 5.1926 6.0035 5.9232 5.0902 4.2714 5.3374 1.7525 7.7822 4.4574 4.5358 3.5328 5.6908 8.3964 7.1400 4.0949 3.1852 5.5928 3.7562 5.0380 4.7917 7.0906 7.1470 5.4219 4.4737 5.6841 4.3408 3.4079 1.1627 3.4824 1.1194 3.7113 2.4027 4.1306 4.3984 6.1913 2.5531 4.9978 1.3821 5.5451 4.8362 3.7685 4.5980 10.2921 1.2528 5.8715 5.3852 8.5251 5.6923 6.8859 4.5501 3.9682 2.4247 1.8353 1.9952 5.1325 1.4587 2.1469 4.9135 9.2352 5.0787 6.1959 2.8307 1.9464 3.5706 5.3521 2.0945 3.5092 1.2303 1.4377 2.1591 1.7739 2.2911 1.4137 1.2155 2.0837 1.5846 2.0793 1.2506 1.2867 1.2388 2.8311 1.8371 1.5308 1.9896 2.9425 2.2085 1.6293 6.8757 1.0950 1.1502 1.1188 1.6654 1.0940 1.0540 4.3082 1.2034 5.9906 1.2245 7.2447 8.4618 8.9265 7.0902 12.4948 1.0325 1.0658 1.0623 1.0595 1.1030 1.0981 1.1023 1.0895 1.1011 1.0968 1.0919 1.0959 1.1004 1.0772 1.0644 1.0446 1.1059 0.0004 0.0015 0.0025 0.0039 0.0050 0.0117 0.0112 0.0119 0.0113 0.0153 0.0251 0.0298 0.0321 0.0330 0.0472 0.0214 0.1159 0.0795 0.0919 0.0803 0.1609 0.2462 0.2620 0.1848 0.1492 0.3010 0.2165 0.3211 0.3292 0.5424 0.5862 0.6049 0.5015 0.7012 0.5772 0.4958 0.1806 0.5587 0.1829 0.6640 0.4386 0.7960 0.8813 1.3094 0.5571 1.1085 0.3317 1.3705 1.2559 0.9867 1.2815 2.9700 0.3636 1.7423 1.6510 2.6886 1.9314 2.3830 1.6953 1.5772 0.9809 0.7677 0.8694 2.3749 0.7101 1.0700 2.5428 5.0248 2.8153 3.5922 1.7356 1.2390 2.2788 3.4872 1.3893 2.3465 0.8468 1.0474 1.5927 1.3271 1.7386 1.1218 0.9819 1.7388 1.3437 1.7849 1.1299 1.1696 1.1388 2.6832 1.7847 1.5001 1.9545 2.9829 2.3447 1.7837 7.7700 1.3125 1.3809 1.3554 2.0822 1.3793 1.3290 5.5385 1.5497 8.4874 1.8204 11.0673 13.1245 13.9740 11.8885 21.6212 5.3599 5.6676 5.6577 5.6457 6.0986 6.0886 6.1294 6.2004 6.3474 6.3558 6.4339 6.5555 6.8059 7.7050 7.8220 7.7847 8.9854 0.1691 0.8368 0.6161 0.1526 3.5990 2.6741 0.7366 5.0062 3.7693 1.1399 1.1392 8.5950 1.7113 0.9311 11.7217 0.8006 1.4013 9.6510 3.6642 0.1740 4.0362 5.7140 5.2197 5.1241 3.6529 3.1358 10.6428 9.8313 7.4239 5.2713 6.4663 6.7167 11.6644 4.4620 13.0612 19.0959 234.2580 11.7184 106.9600 11.1473 25.7424 15.9635 22.9554 12.1121 49.6851 6.6838 65.8081 7.6857 8.0108 17.8411 22.9132 45.9841 94.1459 8.5631 14.1693 10.9415 6.9880 10.3433 15.2636 7.6708 8.1884 6.2356 3.1001 0.3033 1.0153 2.8704 37.7701 24.3444 240.2702 19.1438 66.4875 112.5103 218.7687 142.3291 2.0696 135.3613 4.5787 3.6046 3.4653 9.0140 59.5178 2.9790 6.6122 66.7447 1.3965 44.2779 1.2865 13.5404 12.6545 57.7173 7.6777 43.8203 363.2549 135.9903 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