Gaussian 09 GINC-KIMIK2031 CBGUSER 000286702 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 372.2673999999997 0 1 AuxInfo=1/0/N:27,24,25,17,18,22,23,19,20,11,13,21,12,26,15,10,14,16,9,8,7,5,2,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,22.1,24.1,25.1,26.1/rA:47SOO1O1O1O1ONNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;s8;s10;s11;s9;s5s8s13;s1;s2s6s10;s12;s12;s15;s15;;s17;s18;s19s21;s20s21;s7s22s23;s21;s10;s11;s11;s8;s13;s13;s9;s17;s18;s19;s20;s22;s23;s24;s25;s27;s27;s27;s2;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14271.inp" -scrdir="/scratch/" chk=000286702.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 000286702 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 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 5 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 27 27 27 3 4 9 15 16 46 14 16 26 47 10 14 31 13 34 11 16 28 12 29 30 17 18 14 32 33 19 20 22 35 23 36 24 37 25 38 24 25 27 26 39 26 40 41 42 43 44 45 1.4583 1.4454 1.7124 1.7133 1.3746 0.9951 1.2198 1.2046 1.3804 0.9872 1.4737 1.3966 1.0392 1.4652 1.0185 1.5364 1.5373 1.1346 1.5029 1.1141 1.1173 1.4063 1.405 1.5401 1.1178 1.1157 1.4025 1.4009 1.3952 1.0908 1.394 1.0973 1.3924 1.0979 1.3942 1.0977 1.4079 1.4052 1.4908 1.401 1.0849 1.4025 1.0886 1.0887 1.0931 1.1016 1.0996 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 16 26 10 10 14 1 1 13 8 8 8 11 11 16 10 10 10 12 12 29 11 11 17 9 9 9 14 14 32 5 5 8 1 1 19 2 2 6 12 12 22 12 12 23 15 15 24 15 15 25 24 24 25 17 17 26 18 18 26 19 19 21 20 20 21 7 7 22 21 21 21 43 43 44 1 1 1 1 1 1 2 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 27 27 27 4 9 15 9 15 15 46 47 14 31 31 13 34 34 11 16 28 16 28 28 12 29 30 29 30 30 17 18 18 14 32 33 32 33 33 8 13 13 19 20 20 6 10 10 22 35 35 23 36 36 24 37 37 25 38 38 25 27 27 26 39 39 26 40 40 21 41 41 21 42 42 22 23 23 43 44 45 44 45 45 117.8057 104.5931 112.6834 109.2635 109.7508 101.2477 112.7665 111.7957 120.0527 116.6631 120.9113 120.7638 124.035 114.5662 113.2799 106.6155 109.4942 109.5102 110.6348 107.0447 115.5212 108.8655 108.6978 108.4774 109.7044 105.0602 117.5501 123.0154 119.4204 109.7243 110.9257 111.9558 107.4145 110.7729 105.8998 121.7784 122.917 115.2176 119.5425 120.8085 119.648 120.2555 110.9887 128.7534 120.9906 119.9311 119.0781 120.6985 120.5547 118.7458 120.3564 119.8306 119.8129 120.2486 120.4352 119.3159 119.4906 120.0709 120.4359 118.1627 120.5553 121.2819 118.5038 121.4904 120.0039 120.0591 119.9422 119.9986 120.1804 119.6243 120.1926 122.223 115.5272 122.2206 110.7623 112.7022 112.3607 106.996 106.8613 106.811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3 3 4 4 15 15 3 3 4 4 9 9 46 46 47 47 14 14 14 31 31 31 10 10 31 31 1 1 1 34 34 34 8 8 8 16 16 16 28 28 28 8 8 11 11 28 28 10 10 29 29 30 30 11 11 18 18 11 11 17 17 9 9 32 32 33 33 1 1 20 20 1 1 19 19 12 12 35 35 12 12 36 36 15 15 37 37 15 15 38 38 25 25 27 27 24 24 27 27 24 24 24 25 25 25 17 17 39 39 18 18 40 40 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 9 9 9 15 15 15 15 15 15 16 16 26 26 10 10 10 10 10 10 14 14 14 14 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 14 14 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 27 27 26 26 26 26 26 26 26 26 13 34 13 34 13 34 19 20 19 20 19 20 6 10 22 23 11 16 28 11 16 28 5 13 5 13 14 32 33 14 32 33 12 29 30 12 29 30 12 29 30 2 6 2 6 2 6 17 18 17 18 17 18 22 35 22 35 23 36 23 36 5 8 5 8 5 8 24 37 24 37 25 38 25 38 26 39 26 39 26 40 26 40 21 41 21 41 21 42 21 42 19 41 19 41 20 42 20 42 43 44 45 43 44 45 7 23 7 23 7 22 7 22 38.8814 -150.7582 -88.1032 82.2572 156.1443 -33.4953 -133.1592 47.1991 0.254 -179.3876 115.6457 -63.996 -2.9091 177.6066 11.2808 -170.6448 121.6938 -117.7883 -2.3126 -40.984 79.5338 -164.9904 0.3702 177.0713 162.303 -20.9958 -93.5544 147.9245 29.8654 95.2219 -23.2992 -141.3584 -68.5991 169.1062 55.1819 172.539 50.2443 -63.68 54.7825 -67.5122 178.5635 -72.7865 107.7846 50.1221 -129.3068 170.101 -9.3279 163.871 -17.5054 -73.6276 104.996 40.6193 -140.7571 178.8924 -1.263 0.2174 -179.938 -179.1868 1.1786 -0.5878 179.7776 -96.1471 87.1935 24.5234 -152.1359 139.741 -36.9183 -178.7572 1.135 0.8887 -179.2191 178.129 -1.6677 -1.5123 178.691 0.2967 -179.844 -179.5493 0.31 0.4258 179.9327 -179.9331 -0.4262 0.2412 -179.8484 -179.6511 0.2593 1.0043 -178.4094 -179.1967 1.3896 -0.7511 179.3385 179.8184 -0.092 0.1296 179.5399 179.558 -1.0317 82.4909 -157.6768 -36.9402 -96.9341 22.8981 143.6348 177.4803 -0.4656 -2.3779 179.6762 -177.9663 0.1081 2.5192 -179.4064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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 47 47 47 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= 21321 NPrTT= 108506 LenC2= 18215 LenP2D= 55607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.31D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00204 0.00329 0.00373 0.00412 0.00770 0.00899 0.01075 0.01383 0.01533 0.01577 0.01706 0.01872 0.01953 0.02007 0.02032 0.02065 0.02070 0.02083 0.02092 0.02111 0.02115 0.02118 0.02125 0.02132 0.02143 0.02184 0.02233 0.02374 0.02589 0.02912 0.03873 0.04121 0.04666 0.05046 0.05557 0.05736 0.06238 0.06540 0.07076 0.07179 0.07323 0.07517 0.09624 0.09821 0.10117 0.11749 0.12095 0.12722 0.13077 0.13467 0.15570 0.15796 0.15919 0.15954 0.15978 0.15999 0.16000 0.16003 0.16005 0.16009 0.16025 0.16049 0.16191 0.16396 0.17369 0.18637 0.20952 0.21413 0.21787 0.22108 0.22185 0.22436 0.23197 0.23546 0.24105 0.24171 0.24768 0.24843 0.25033 0.25253 0.25631 0.25783 0.27106 0.27724 0.28846 0.29666 0.30393 0.30809 0.31608 0.31947 0.32123 0.32162 0.32572 0.33006 0.33472 0.33629 0.33723 0.33763 0.33915 0.34002 0.34327 0.34342 0.34662 0.34738 0.34979 0.35006 0.35418 0.38277 0.40622 0.41175 0.41598 0.41629 0.41982 0.42737 0.44709 0.44892 0.45006 0.45313 0.45601 0.45676 0.46071 0.46600 0.47064 0.47897 0.48464 0.49030 0.50004 0.50863 0.52909 0.54735 0.93274 0.95621 1.00946 2.01391 RFO step: Lambda=-1.68061002D-07. 1 2 0.00156004 0.00000092 0.00000067 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D111 D112 D113 3.09454 3.08147 3.51733 3.55181 2.63781 1.88063 2.40325 2.36077 2.66554 1.86988 2.76164 2.59071 1.95549 2.82219 1.95703 2.94702 2.90301 2.09200 2.87641 2.09034 2.08975 2.67555 2.68562 2.90999 2.08368 2.09628 2.65351 2.65361 2.66925 2.07000 2.66183 2.07314 2.66861 2.06924 2.66936 2.06673 2.68485 2.68648 2.86755 2.67107 2.07407 2.67276 2.06750 2.07093 2.07056 2.09257 2.08483 2.08584 2.06665 1.78751 1.94398 2.00690 1.89025 1.74114 1.89993 1.92882 2.09490 2.11173 2.07650 2.00807 1.86533 1.98481 1.93994 1.97906 1.91817 1.89408 1.90789 1.82022 1.98324 1.86379 1.89493 1.92241 1.92285 1.87254 2.10984 2.11063 2.06263 1.95955 1.89836 1.95396 1.86568 1.90362 1.87885 2.14978 2.11312 2.01976 2.04679 2.07442 2.16174 2.14378 1.97171 2.16457 2.11587 2.09096 2.07628 2.11866 2.08901 2.07550 2.05014 2.10139 2.13163 2.04974 2.11785 2.11559 2.07494 2.10411 2.10395 2.08503 2.09227 2.10573 2.08287 2.12078 2.07948 2.11503 2.08110 2.08706 2.11474 2.07559 2.09286 2.14245 2.03931 2.10126 1.93360 1.94723 1.94791 1.87256 1.87021 1.88887 0.91251 3.13414 -1.35291 0.86873 2.91308 -1.14847 -2.35487 0.76423 -0.05297 3.06612 2.05109 -1.11300 -0.08551 3.13785 0.07275 -3.08815 3.13633 -1.00743 1.02192 -0.01607 2.12336 -2.13048 0.01878 3.12576 -3.11223 -0.00525 -1.83565 2.38645 0.31245 2.28787 0.22679 -1.84721 -1.09233 3.06774 1.05375 3.00309 0.87997 -1.13402 1.02810 -1.09502 -3.10901 -0.55648 2.66800 1.60813 -1.45057 -2.64275 0.58173 2.02824 -1.12787 -2.16480 0.96227 -0.10244 3.02464 3.12874 -0.02657 0.00127 3.12914 -3.13449 -0.00030 -0.00703 3.12716 -2.13889 1.03653 -0.05856 3.11686 1.96814 -1.13963 3.12656 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0.00006 -0.00014 -0.00014 -0.00025 -0.00025 -0.00086 -0.00084 -0.00082 -0.00079 -0.00085 -0.00083 -0.00023 -0.00034 0.00006 -0.00004 0.00021 0.00023 -0.00009 -0.00008 -0.00009 -0.00011 0.00013 0.00012 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00006 0.00009 0.00005 0.00008 0.00003 0.00006 0.00001 0.00000 0.00004 0.00000 0.00004 -0.00003 0.00001 -0.00003 0.00002 -0.00169 -0.00165 -0.00163 -0.00169 -0.00165 -0.00163 0.00015 -0.00016 0.00017 -0.00014 -0.00010 0.00019 -0.00009 0.00020 0.00010 -0.00008 -0.00090 0.00007 0.00009 -0.00002 0.00009 -0.00003 0.00002 0.00002 0.00010 -0.00016 0.00007 -0.00019 -0.00008 0.00005 -0.00011 0.00002 0.00001 0.00006 -0.00001 0.00004 -0.00001 0.00013 0.00001 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00017 -0.00012 -0.00004 0.00028 0.00000 0.00011 0.00000 -0.00001 0.00030 -0.00024 -0.00006 0.00038 0.00052 0.00042 -0.00010 -0.00008 0.00003 0.00007 0.00002 0.00007 0.00021 0.00006 -0.00007 -0.00006 -0.00008 -0.00007 -0.00016 0.00013 0.00003 0.00008 0.00010 -0.00004 -0.00009 -0.00001 -0.00004 0.00010 -0.00016 0.00005 0.00002 -0.00002 -0.00001 -0.00001 -0.00023 0.00023 -0.00002 -0.00004 0.00006 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 -0.00004 0.00007 0.00000 0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00003 -0.00005 0.00003 0.00002 -0.00002 0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00061 0.00065 -0.00048 0.00078 -0.00066 0.00060 0.00044 0.00004 0.00017 -0.00022 0.00053 0.00014 -0.00025 -0.00020 -0.00176 -0.00142 0.00091 0.00087 0.00093 0.00085 0.00081 0.00087 0.00036 0.00044 0.00042 0.00050 0.00013 0.00014 0.00015 -0.00127 -0.00126 -0.00125 -0.00056 -0.00066 -0.00057 -0.00044 -0.00054 -0.00045 -0.00058 -0.00067 -0.00059 -0.00203 -0.00196 -0.00216 -0.00210 -0.00206 -0.00200 0.00038 0.00024 0.00055 0.00041 0.00038 0.00024 0.00009 -0.00006 0.00022 0.00008 -0.00008 -0.00017 -0.00022 -0.00030 -0.00059 -0.00067 -0.00048 -0.00057 -0.00058 -0.00067 -0.00033 -0.00042 0.00008 -0.00001 0.00033 0.00033 -0.00009 -0.00008 -0.00004 0.00006 0.00011 0.00021 0.00002 -0.00001 0.00011 0.00007 -0.00007 -0.00011 0.00003 -0.00001 0.00007 0.00000 0.00007 -0.00001 0.00006 0.00010 0.00007 0.00011 -0.00006 0.00002 -0.00008 0.00000 -0.00246 -0.00240 -0.00238 -0.00244 -0.00239 -0.00237 0.00018 -0.00016 0.00009 -0.00026 -0.00016 0.00017 -0.00012 0.00020 3.09464 3.08139 3.51643 3.55188 2.63790 1.88062 2.40334 2.36073 2.66556 1.86989 2.76174 2.59054 1.95556 2.82200 1.95694 2.94707 2.90290 2.09202 2.87642 2.09040 2.08973 2.67559 2.68560 2.91012 2.08369 2.09627 2.65354 2.65359 2.66922 2.06999 2.66184 2.07313 2.66857 2.06923 2.66940 2.06674 2.68487 2.68644 2.86754 2.67108 2.07408 2.67273 2.06750 2.07095 2.07055 2.09256 2.08482 2.08585 2.06648 1.78739 1.94394 2.00718 1.89024 1.74124 1.89993 1.92881 2.09520 2.11149 2.07645 2.00845 1.86585 1.98522 1.93984 1.97898 1.91820 1.89415 1.90792 1.82029 1.98344 1.86385 1.89486 1.92235 1.92277 1.87247 2.10968 2.11075 2.06266 1.95963 1.89846 1.95392 1.86558 1.90361 1.87881 2.14989 2.11297 2.01981 2.04681 2.07440 2.16173 2.14378 1.97148 2.16480 2.11584 2.09092 2.07634 2.11863 2.08900 2.07553 2.05015 2.10140 2.13162 2.04974 2.11788 2.11557 2.07492 2.10407 2.10401 2.08503 2.09232 2.10569 2.08288 2.12077 2.07948 2.11504 2.08110 2.08705 2.11476 2.07554 2.09289 2.14241 2.03934 2.10128 1.93358 1.94725 1.94791 1.87260 1.87017 1.88887 0.91190 3.13479 -1.35339 0.86951 2.91242 -1.14787 -2.35443 0.76427 -0.05280 3.06590 2.05163 -1.11285 -0.08576 3.13765 0.07099 -3.08958 3.13724 -1.00656 1.02285 -0.01521 2.12417 -2.12961 0.01914 3.12619 -3.11181 -0.00475 -1.83552 2.38659 0.31260 2.28661 0.22553 -1.84846 -1.09289 3.06708 1.05317 3.00265 0.87943 -1.13447 1.02752 -1.09569 -3.10960 -0.55851 2.66604 1.60597 -1.45266 -2.64482 0.57974 2.02862 -1.12763 -2.16425 0.96269 -0.10206 3.02488 3.12883 -0.02663 0.00149 3.12922 -3.13457 -0.00046 -0.00725 3.12686 -2.13948 1.03586 -0.05904 3.11629 1.96756 -1.14030 3.12624 -0.00898 0.00878 -3.12644 -3.12048 0.02366 -0.00339 3.14076 0.00629 3.12956 -3.12155 0.00171 0.00508 3.13551 -3.12908 0.00134 -0.00758 3.13404 3.12752 -0.01404 -0.00336 3.14006 3.13568 -0.00409 0.00135 -3.14027 -3.11951 0.02206 0.00431 -3.13912 3.12517 -0.01827 1.51014 -2.68795 -0.57232 -1.61037 0.47473 2.59035 3.11344 -0.00853 -0.00968 -3.13165 -3.12016 0.00294 0.03234 -3.12775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000024 0.007271 0.001560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.585257e-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 R47 R48 1 1 1 1 2 2 5 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 27 27 27 3 4 9 15 16 46 14 16 26 47 10 14 31 13 34 11 16 28 12 29 30 17 18 14 32 33 19 20 22 35 23 36 24 37 25 38 24 25 27 26 39 26 40 41 42 43 44 45 1.6376 1.6306 1.8613 1.8795 1.3959 0.9952 1.2717 1.2493 1.4105 0.9895 1.4614 1.3709 1.0348 1.4934 1.0356 1.5595 1.5362 1.107 1.5221 1.1062 1.1058 1.4158 1.4212 1.5399 1.1026 1.1093 1.4042 1.4042 1.4125 1.0954 1.4086 1.0971 1.4122 1.095 1.4126 1.0937 1.4208 1.4216 1.5174 1.4135 1.0976 1.4144 1.0941 1.0959 1.0957 1.1073 1.1032 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 9 16 26 10 10 14 1 1 13 8 8 8 11 11 16 10 10 10 12 12 29 11 11 17 9 9 9 14 14 32 5 5 8 1 1 19 2 2 6 12 12 22 12 12 23 15 15 24 15 15 25 24 24 25 17 17 26 18 18 26 19 19 21 20 20 21 7 7 22 21 21 21 43 43 44 1 1 1 1 1 1 2 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 27 27 27 4 9 15 9 15 15 46 47 14 31 31 13 34 34 11 16 28 16 28 28 12 29 30 29 30 30 17 18 18 14 32 33 32 33 33 8 13 13 19 20 20 6 10 10 22 35 35 23 36 36 24 37 37 25 38 38 25 27 27 26 39 39 26 40 40 21 41 41 21 42 42 22 23 23 43 44 45 44 45 45 118.4104 102.417 111.3817 114.987 108.3031 99.7598 108.8581 110.5132 120.029 120.9932 118.975 115.0537 106.8757 113.7211 111.1502 113.3918 109.9031 108.5226 109.3142 104.2909 113.631 106.7872 108.5713 110.1463 110.1713 107.2888 120.8847 120.93 118.1802 112.2739 108.768 111.9539 106.8953 109.0694 107.6499 123.1734 121.0729 115.7235 117.2725 118.8553 123.8586 122.8296 112.9707 124.0208 121.2302 119.8032 118.962 121.3902 119.6912 118.9173 117.4646 120.401 122.1333 117.4417 121.3439 121.2142 118.8856 120.5564 120.5473 119.4636 119.8782 120.6496 119.3399 121.5116 119.1454 121.1821 119.238 119.5799 121.1654 118.9226 119.9119 122.7535 116.8437 120.3935 110.7871 111.5679 111.6072 107.2895 107.1551 108.2241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3 3 4 4 15 15 3 3 4 4 9 9 46 46 47 47 14 14 14 31 31 31 10 10 31 31 1 1 1 34 34 34 8 8 8 16 16 16 28 28 28 8 8 11 11 28 28 10 10 29 29 30 30 11 11 18 18 11 11 17 17 9 9 32 32 33 33 1 1 20 20 1 1 19 19 12 12 35 35 12 12 36 36 15 15 37 37 15 15 38 38 25 25 27 27 24 24 27 27 24 24 24 25 25 25 17 17 39 39 18 18 40 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 9 9 9 9 9 9 15 15 15 15 15 15 16 16 26 26 10 10 10 10 10 10 14 14 14 14 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 14 14 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 27 27 27 27 27 27 26 26 26 26 26 26 26 13 34 13 34 13 34 19 20 19 20 19 20 6 10 22 23 11 16 28 11 16 28 5 13 5 13 14 32 33 14 32 33 12 29 30 12 29 30 12 29 30 2 6 2 6 2 6 17 18 17 18 17 18 22 35 22 35 23 36 23 36 5 8 5 8 5 8 24 37 24 37 25 38 25 38 26 39 26 39 26 40 26 40 21 41 21 41 21 42 21 42 19 41 19 41 20 42 20 42 43 44 45 43 44 45 7 23 7 23 7 22 7 52.2828 179.5732 -77.5161 49.7743 166.9071 -65.8025 -134.924 43.7871 -3.0351 175.676 117.519 -63.7699 -4.8994 179.7853 4.168 -176.938 179.6984 -57.7216 58.5514 -0.9205 121.6595 -122.0675 1.0759 179.0928 -178.3176 -0.3007 -105.1749 136.7338 17.9022 131.0855 12.9942 -105.8374 -62.5857 175.7683 60.3753 172.0646 50.4186 -64.9745 58.9061 -62.7399 -178.133 -31.8842 152.8654 92.1389 -83.1115 -151.4186 33.3309 116.2094 -64.6223 -124.0341 55.1342 -5.8692 173.2991 179.2634 -1.5226 0.0727 179.2867 -179.593 -0.0169 -0.4027 179.1734 -122.5495 59.3885 -3.3552 178.5828 112.766 -65.296 179.1389 -0.4905 0.4984 -179.131 -178.8095 1.3367 -0.1892 179.9571 0.3627 179.3069 -178.8578 0.0864 0.2898 179.6519 -179.2895 0.0726 -0.4304 179.5735 179.1921 -0.8039 -0.1967 179.9124 179.6572 -0.2337 0.0739 -179.9301 -178.7387 1.2573 0.2507 -179.8594 179.0634 -1.0468 86.6655 -153.8704 -32.655 -92.1273 27.3369 148.5522 178.3762 -0.4797 -0.5596 -179.4155 -178.763 0.1587 1.8597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2673999999997 AuxInfo=1/0/N:27,24,25,17,18,22,23,19,20,11,13,21,12,26,15,10,14,16,9,8,7,5,2,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,22.1,24.1,25.1,26.1/rA:47SOO1O1O1O1ONNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;s8;s10;s11;s9;s5s8s13;s1;s2s6s10;s12;s12;s15;s15;;s17;s18;s19s21;s20s21;s7s22s23;s21;s10;s11;s11;s8;s13;s13;s9;s17;s18;s19;s20;s22;s23;s24;s25;s27;s27;s27;s2;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.903059 0.000000 1.458283 4.590023 0.000000 1.445351 6.781676 2.486368 0.000000 4.568814 4.851578 4.390743 5.648502 0.000000 6.929794 2.238132 5.888802 7.869795 4.210523 0.000000 6.602711 8.390766 6.574092 7.912135 6.502329 8.829124 0.000000 3.683267 2.928504 2.831043 4.787622 2.287497 3.323542 6.641989 0.000000 1.712430 5.935219 2.513436 2.579644 3.244947 6.393189 6.544221 3.200500 0.000000 4.976802 2.401359 3.985933 6.167499 2.787232 2.476434 6.499123 1.473673 4.539639 0.000000 5.200583 2.797622 4.083344 6.492052 3.933501 3.545191 5.661332 2.514353 5.142763 1.536411 0.000000 5.009166 4.263806 4.174693 6.419752 4.011581 4.853105 4.158894 3.159884 4.934726 2.570806 1.502918 0.000000 2.765125 5.148866 2.969065 3.459634 2.429346 5.294139 7.332022 2.481012 1.465184 3.860970 4.851919 5.008328 0.000000 3.565986 4.222253 3.270143 4.612690 1.219779 4.102197 6.634990 1.396599 2.458050 2.486686 3.602214 3.842814 1.540149 0.000000 1.713283 6.994992 2.643658 2.588051 5.294631 8.015236 5.468895 4.718342 2.648069 5.770051 5.655358 5.011596 4.012031 4.545418 0.000000 5.946363 1.374592 4.817705 6.946028 3.828322 1.204616 7.958106 2.414653 5.597653 1.537283 2.510263 3.887421 4.671879 3.481054 6.976962 0.000000 5.453846 5.086825 4.621632 6.825779 5.337238 6.018037 3.682662 4.329308 5.730602 3.837279 2.488328 1.406348 6.055095 5.071231 5.140610 4.995956 0.000000 5.009609 5.135745 4.533464 6.445854 3.308290 5.250443 3.632105 3.330696 4.534622 2.963452 2.556156 1.405017 4.656490 3.479333 4.874248 4.452571 2.427573 0.000000 2.696632 8.289621 3.788021 2.896630 6.572712 9.377747 6.201706 6.075862 3.685727 7.165253 7.021080 6.333227 5.108039 5.841279 1.402479 8.338961 6.313094 6.177832 0.000000 2.712238 6.873928 3.164953 3.884971 5.018850 7.773626 4.073534 4.605865 3.184414 5.363204 5.026329 4.082220 4.406261 4.489439 1.400860 6.730387 4.098986 3.840832 2.423446 0.000000 4.519381 9.230177 5.273138 5.180808 7.239472 10.192603 4.521823 7.027140 5.123224 7.763167 7.295539 6.185041 6.519538 6.809618 2.806392 9.142492 5.848180 5.874487 2.425850 2.426543 0.000000 5.864429 6.448326 5.324401 7.229660 5.983064 7.264093 2.435299 5.344504 6.130653 4.996238 3.787448 2.438262 6.697535 5.832795 5.141197 6.276751 1.395229 2.815054 6.142326 3.887874 5.154001 0.000000 5.439726 6.484003 5.238697 6.859022 4.244199 6.632825 2.353987 4.557692 5.008070 4.349562 3.829307 2.432537 5.442839 4.494143 4.862065 5.845667 2.807666 1.394030 5.992377 3.601250 5.175895 2.454631 0.000000 3.994266 9.313571 4.968390 4.286967 7.439272 10.376062 5.814562 7.099516 4.811117 8.047716 7.737801 6.831433 6.262583 6.849303 2.424766 9.322005 6.614146 6.598992 1.392389 2.799234 1.407893 6.150478 6.125297 0.000000 4.005370 8.080015 4.513652 5.010367 6.101691 8.949900 3.445263 5.887765 4.433854 6.491972 5.985017 4.815348 5.699857 5.734206 2.423624 7.913922 4.547794 4.478934 2.797179 1.394203 1.405180 3.897878 3.807304 2.429917 0.000000 5.836049 7.021802 5.578821 7.225674 5.500891 7.501118 1.380400 5.410050 5.781923 5.173281 4.282376 2.780754 6.403817 5.563344 4.985894 6.606889 2.398873 2.403437 5.966421 3.613656 4.775089 1.400991 1.402534 5.883784 3.467044 0.000000 6.010154 10.531392 6.729115 6.628428 8.472934 11.463151 4.675913 8.379701 6.547817 9.002301 8.423792 7.189117 7.933858 8.152004 4.297231 10.420109 6.691996 6.831283 3.789784 3.793431 1.490844 5.751813 5.908228 2.511618 2.513880 5.306060 0.000000 5.565392 3.338716 4.787676 6.793968 2.320092 2.633069 6.374861 2.138958 4.819412 1.134649 2.208323 2.825240 4.084935 2.555938 6.234002 2.161764 4.207175 2.748468 7.630106 5.701756 8.045489 5.195122 4.087295 8.432354 6.732014 5.118792 9.215196 0.000000 6.310857 2.958165 5.159840 7.589126 4.679522 3.471239 6.098548 3.448593 6.227099 2.169984 1.114131 2.135747 5.852081 4.515163 6.730512 2.658134 2.865485 3.165672 8.084173 6.026667 8.217613 4.153380 4.366832 8.742331 6.882661 4.737042 9.262761 2.580055 0.000000 4.925797 2.486712 3.629900 6.113270 4.608766 3.925040 6.114321 2.729856 5.210876 2.170129 1.117275 2.153923 5.006976 4.004528 5.465722 2.767352 2.659217 3.377991 6.770114 5.005170 7.230336 4.021362 4.529985 7.548436 6.017208 4.758860 8.403993 3.123919 1.771007 0.000000 3.101804 2.881051 1.985267 4.142175 3.201768 3.910078 6.775545 1.039234 3.111610 2.150863 2.713654 3.357308 2.665989 2.126426 4.249129 2.863216 4.267675 3.789450 5.558425 4.311689 6.692320 5.306914 4.919350 6.646951 5.645361 5.554342 8.088081 3.049878 3.717730 2.500752 0.000000 3.656231 5.953066 4.058190 4.136262 2.576417 5.750868 7.940982 3.349032 2.136823 4.595622 5.725574 5.853848 1.117764 2.156827 4.783322 5.326121 6.970940 5.313024 5.750209 5.183003 7.134208 7.544932 6.020537 6.855342 6.380731 7.099529 8.496446 4.601930 6.664177 5.994282 3.703309 0.000000 2.864094 4.819215 2.842444 3.242696 3.243507 5.188213 8.155187 2.642438 2.148023 4.074927 5.092249 5.499374 1.115715 2.199038 4.415168 4.570936 6.492402 5.395032 5.436142 5.007985 7.112928 7.271594 6.292189 6.708257 6.363839 7.157685 8.574718 4.512605 6.069454 5.048871 2.553762 1.782560 0.000000 2.433557 6.812918 3.435806 3.142880 3.462676 7.083688 6.404786 3.969021 1.018522 5.200972 5.791991 5.389358 2.103569 3.000818 2.831521 6.352449 6.168989 4.749435 3.674184 3.253819 4.888711 6.378140 4.991880 4.626181 4.292246 5.818661 6.224275 5.299407 6.850987 5.981210 4.025732 2.325044 2.956843 0.000000 5.832486 4.882351 4.818252 7.114588 6.065771 6.119247 4.575225 4.710584 6.330269 4.164283 2.674048 2.167619 6.604555 5.665194 5.632476 5.062320 1.090819 3.417453 6.752552 4.745231 6.426604 2.148460 3.898480 7.097677 5.226346 3.388185 7.269284 4.726236 2.872308 2.468081 4.485252 7.590151 6.882027 6.883191 0.000000 5.079908 4.985188 4.676198 6.458707 2.359074 4.704044 4.501400 2.938142 4.270957 2.612499 2.799627 2.178444 4.120476 2.808858 5.198176 4.071338 3.427883 1.097292 6.529410 4.347437 6.470372 3.912306 2.149109 7.074599 5.121038 3.395558 7.496360 2.076064 3.399648 3.731196 3.652455 4.621675 4.918654 4.448000 4.332613 0.000000 2.844845 8.619925 4.030301 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6.450061 4.129694 4.682649 6.453310 5.350662 4.814433 7.855271 2.910851 3.689700 2.611634 0.000000 3.667068 4.775593 4.200018 4.215222 2.517750 5.987189 8.699704 3.357494 2.122682 4.589976 5.847981 6.216453 1.102637 2.138697 4.958229 5.026182 6.596231 6.669572 5.849075 5.422989 7.386639 7.350623 7.410438 7.012402 6.668690 7.721434 8.804002 4.803995 6.712330 5.984017 3.643399 0.000000 2.805422 4.058419 2.900638 3.271475 3.117135 5.775284 8.269321 2.789094 2.167865 4.162869 5.105349 5.538397 1.109304 2.172105 4.531862 4.614998 5.662074 6.334473 5.481970 5.142694 7.253488 6.532667 7.122051 6.789468 6.523412 7.205276 8.753130 4.758760 6.068512 4.938841 2.686668 1.785522 0.000000 2.378242 6.250317 3.609683 3.066178 4.093020 7.305518 7.366787 3.972007 1.035614 5.312895 6.210144 6.016414 2.132419 3.305146 3.010231 6.275734 6.073665 6.300477 3.734168 3.624675 5.237342 6.409943 6.620707 4.803220 4.723189 6.668033 6.637313 5.425523 7.203703 6.414091 3.811926 2.277989 2.809715 0.000000 4.460634 5.137219 2.984686 5.674970 6.070155 5.878590 4.639322 3.750042 5.240887 3.858925 2.764753 2.178573 5.487275 5.038290 4.868220 4.951109 1.095398 3.431968 6.035562 4.475141 6.512260 2.166455 3.919116 6.758747 5.426071 3.428049 7.678968 4.539203 3.569130 2.386833 3.002679 6.579416 5.388342 6.191479 0.000000 6.368837 5.449754 5.558942 7.982401 5.116665 4.459774 4.569055 3.937327 5.846931 3.095554 2.769472 2.183522 6.003711 4.846371 6.332273 4.256905 3.431913 1.097056 7.667725 5.266100 7.278339 3.916651 2.163811 8.061084 5.856740 3.426060 8.155220 2.492724 2.759883 3.832091 4.221950 6.730052 6.606730 6.606442 4.345238 0.000000 2.911576 8.862846 4.262660 2.530220 7.602541 10.161090 7.020950 6.519796 4.101468 7.814347 8.031109 7.339669 5.369865 6.506399 2.174142 9.006662 6.629355 7.752253 1.094992 3.459089 3.470609 6.358837 7.526855 2.199584 3.933488 6.835960 4.749795 8.132398 9.113298 7.966775 5.780078 5.856919 5.405757 3.859619 6.561985 8.497891 0.000000 2.967059 6.438950 3.023044 4.500792 5.276126 6.903021 3.709191 3.742755 3.151841 4.481651 4.498962 3.469646 4.266548 4.294051 2.183049 5.976448 3.226416 3.487248 3.464538 1.093669 3.464349 3.016742 3.292678 3.932777 2.189221 3.043654 4.740581 4.493148 5.423608 4.899656 3.226354 5.094746 4.799866 3.676557 3.798971 4.209336 4.352910 0.000000 5.019018 7.444031 4.142526 6.195234 7.689665 7.923145 2.746829 5.501679 6.044897 5.731560 4.733506 3.453936 6.824122 6.625835 4.468392 7.072332 2.178160 3.917185 5.328271 3.769790 5.017405 1.097552 3.451388 5.553430 4.097492 2.187288 5.863783 6.070982 5.418282 4.725921 4.719978 7.865471 6.913428 6.765443 2.489694 5.014175 6.077891 3.485665 0.000000 6.764717 7.675918 6.255575 8.353321 6.966262 6.951802 2.602098 5.636120 6.571084 5.258323 4.749016 3.465084 7.244962 6.484109 6.016089 6.618528 3.917766 2.189079 7.107923 4.664014 5.954181 3.437645 1.094073 7.060393 4.628892 2.169032 6.447942 4.749151 4.939472 5.609332 5.578788 7.990398 7.900740 7.138385 5.012979 2.511052 8.115329 3.914432 4.345980 0.000000 4.984336 10.755718 6.131403 5.023933 9.292600 11.702881 6.591734 8.171815 5.908840 9.276205 9.330749 8.304769 7.354158 8.272772 3.403512 10.647646 7.549065 8.372585 2.169561 3.935070 2.180989 6.823219 7.728717 1.095891 3.441622 6.919853 2.756072 9.387697 10.328275 9.443132 7.472867 7.816647 7.615111 5.586061 7.740481 9.147144 2.530062 5.028657 6.449262 8.062667 0.000000 5.003693 8.849328 5.324089 6.239480 7.504790 9.008304 2.803328 6.174109 5.289268 6.700327 6.524432 5.191024 6.584513 6.666199 3.401359 8.230919 4.818484 4.696739 3.934575 2.166323 2.185197 3.877153 3.722929 3.443535 1.095695 3.211491 2.762505 6.486602 7.265462 7.028745 5.714460 7.259670 7.186069 5.461664 5.566852 5.394785 5.029094 2.509372 4.071706 3.804688 4.351375 0.000000 6.649385 11.571367 7.248172 7.279391 10.327144 12.033815 4.771921 8.921039 7.466185 9.634375 9.334389 7.976182 8.907850 9.361123 4.809021 11.148979 7.203844 7.695185 4.331504 4.362092 2.172904 6.031925 6.615803 3.058188 3.097960 5.683648 1.107339 9.575007 10.135960 9.618783 8.260155 9.538499 9.314040 7.408413 7.686472 8.508752 5.173194 5.210167 5.637744 6.689642 3.152019 3.224433 0.000000 6.687585 11.231054 7.362728 7.540884 9.629916 11.440879 4.588414 8.505883 7.057753 9.139724 9.019106 7.679370 8.490956 8.823217 4.832833 10.658351 7.206922 7.139197 4.621202 4.100628 2.179587 6.125846 6.045126 3.435266 2.705323 5.458185 1.103246 8.889037 9.760738 9.489242 8.023696 9.011728 9.090463 6.924734 7.871897 7.777890 5.589485 4.810621 6.048284 5.896060 3.764705 2.498363 1.780312 0.000000 6.682789 11.894499 7.628653 7.160893 10.229656 12.397283 6.000774 9.167828 7.239369 10.020033 9.990778 8.744598 8.730188 9.350890 4.834557 11.500996 8.136681 8.415139 4.116429 4.610387 2.180483 7.135004 7.452218 2.727299 3.420446 6.747905 1.103778 9.887873 10.845257 10.329485 8.599612 9.176464 9.223595 6.938612 8.621876 9.104887 4.847918 5.563006 6.885768 7.454972 2.532228 3.745099 1.779201 1.788054 0.000000 6.872897 0.995189 5.852106 7.723437 3.744182 2.398760 9.695605 3.721918 6.222487 3.304582 4.067200 5.521271 4.996394 3.911054 8.325944 1.958795 6.303780 6.393133 9.591041 8.294235 10.753330 7.676781 7.746997 10.729005 9.602639 8.305615 12.137635 4.013595 4.181305 3.835222 4.337777 5.410853 4.788944 7.075071 6.023250 6.189937 9.777528 7.423852 8.374497 8.509504 11.717675 9.823672 12.565379 12.207265 12.874099 0.000000 6.368996 9.167304 5.937354 7.606169 8.839184 9.227234 0.989496 6.943930 7.110651 7.075047 6.223022 4.718968 8.134371 7.915814 5.185304 8.534303 3.937382 4.418770 5.813183 4.093986 4.429690 2.536726 3.244641 5.469873 3.613394 1.986685 4.700104 7.063036 6.746893 6.551734 6.340443 9.051518 8.480294 7.621053 4.651882 5.372136 6.781378 4.012005 2.383068 3.571808 6.271117 3.056438 4.374400 4.564986 5.797646 10.107861 0.000000 0.2397160 0.1277764 0.0940450 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= 308 308 309 310 310 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 21321 NPrTT= 108506 LenC2= 17958 LenP2D= 54377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.83D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 308 308 308 308 308 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1654.13897680345 -1654.00040795739 0.138568846057 -1654.64574426335 -0.645336305959 -1654.70054466904 -0.054800405689 -1654.92569393770 -0.225149268659 -1654.94644503022 -0.020751092519 -1654.95044034040 -0.003995310184 -1654.95076165959 -0.000321319186 -1654.95079331078 -0.000031651190 -1654.95079630027 -0.000002989494 -1654.95065979877 0.000136501502 -1654.95066694080 -0.000007142033 -1654.95066495642 0.000001984386 -1654.95066727054 -0.000002314124 -1654.95066729469 -0.000000024147 -1654.95066729687 -0.000000002185 -1654.95066729695 -0.000000000077 -1654.95066729700 -0.000000000046 -1654.95066729710 -0.000000000104 -1654.95066730 19 1.650280697740e+03 -9.458811190051e+03 3.365665647755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 939524096 MDV= 939316347 LenX= 939316347 LenY= 939214782 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. 1.09418855e+00 2.53683987e+00 -5.57956096e-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 45 46 47 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036025605 0.057349934 0.101133164 0.019496037 0.003548119 -0.025594825 -0.115836207 -0.020731189 -0.127063564 0.161573880 -0.097131017 -0.015505611 -0.041065162 0.014965529 0.057130038 -0.050595000 -0.039679255 0.031531835 0.007607653 0.023376357 0.010564342 0.002058865 0.006723689 -0.002002821 -0.022739498 -0.012757742 0.039744321 -0.012069189 -0.004128167 0.006836375 -0.001077423 -0.003712010 -0.013038643 0.000571188 -0.004183027 -0.004990057 -0.003686503 -0.008752837 -0.003774589 0.031842309 -0.023705711 -0.054684882 0.016093090 0.065163383 0.011089250 0.029390472 0.034433047 -0.009992855 -0.000792840 -0.000822295 -0.005064465 -0.004074296 -0.010309706 0.006990414 0.013400845 -0.016891452 -0.002308224 -0.018248124 -0.008839625 -0.003470295 0.002736716 0.003840819 0.002527741 -0.001294242 -0.000535484 0.000269973 -0.000817841 0.001974012 0.001327794 -0.000350944 0.002914071 -0.000258144 -0.003062397 0.004382279 0.000077377 -0.002224332 -0.002770888 0.003142546 0.002571777 0.013800016 0.003639784 0.012665954 -0.006382465 -0.014069701 0.001291567 -0.002774768 0.001531420 -0.003994890 0.000406178 0.005252827 -0.000759090 -0.001867891 0.009453911 0.001909813 0.007523883 -0.006289539 -0.000269092 0.006197259 0.001229331 0.007998651 0.007298193 -0.004175240 -0.000114485 -0.001615309 -0.003694116 0.001015323 0.001539407 -0.000563643 -0.002227250 -0.000644197 0.000243111 0.001622222 -0.000804523 0.000667626 0.002574553 0.006849273 -0.004311965 0.000690929 0.001602969 0.002894473 0.004187336 0.001091987 0.000733836 -0.000027686 0.000135190 0.001017318 0.001273269 0.002293093 -0.003249594 -0.003280064 0.000222884 0.000337126 0.003382690 -0.000699428 0.001045240 -0.001469710 0.000708095 0.004414398 0.000146732 0.001399321 -0.000722796 0.161573880 0.027838717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1655.03919054592 -1655.03925346652 -0.000062920599 -1655.03922633028 0.000027136242 -1655.03925780290 -0.000031472619 -1655.03951557413 -0.000257771236 -1655.03951757904 -0.000002004906 -1655.03951092051 0.000006658531 -1655.03952021775 -0.000009297244 -1655.03952060009 -0.000000382341 -1655.03952060346 -0.000000003361 -1655.03952060412 -0.000000000666 -1655.03952060431 -0.000000000186 -1655.03952060430 0.000000000004 -1655.03952060 13 1.648085798745e+03 -9.308135008526e+03 3.291860179209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 939524096 MDV= 939316347 LenX= 939316347 LenY= 939214782 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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0.019151 0.039233 0.042092 0.064630 0.074016 0.077238 0.084784 0.091599 0.100902 0.104897 0.108758 0.111322 0.117199 0.122562 0.126348 0.134898 0.136105 0.136682 0.143900 0.148457 0.148794 0.152044 0.155965 0.158236 0.161065 0.167141 0.173815 0.177343 0.186419 0.193600 0.197171 0.210911 0.214200 0.223539 0.225646 0.236273 0.242985 0.249791 0.252040 0.262886 0.270757 0.273451 0.281473 0.288450 0.292139 0.294239 0.303087 0.305744 0.307903 0.314878 0.317049 0.329757 0.330358 0.332701 0.337073 0.344112 0.344716 0.349998 0.353910 0.360376 0.362270 0.366502 0.369894 0.373864 0.376994 0.383779 0.386681 0.389701 0.391282 0.404142 0.407653 0.416926 0.420609 0.427141 0.429352 0.442501 0.448761 0.456993 0.460699 0.469242 0.475427 0.479708 0.486237 0.495418 0.505620 0.508903 0.514697 0.523679 0.534771 0.538614 0.550127 0.559065 0.566908 0.590941 0.593214 0.596610 0.602513 0.610681 0.615635 0.622125 0.627482 0.640389 0.647400 0.662413 0.678860 0.687684 0.695784 0.703694 0.714363 0.715605 0.722624 0.731857 0.744522 0.752781 0.754369 0.764817 0.772637 0.773736 0.800091 0.813430 0.831157 0.845005 0.857101 0.861289 0.868843 0.875279 0.881694 0.889068 0.908647 0.915508 0.916481 0.926221 0.930377 0.949514 0.954847 0.960112 0.968890 0.985630 0.994189 1.005778 1.010345 1.018274 1.033484 1.041374 1.053686 1.057507 1.069471 1.070275 1.081520 1.097364 1.105800 1.114366 1.131965 1.159311 1.174877 1.201790 1.211002 1.229410 1.244518 1.268142 1.286812 1.321154 1.350684 1.369901 1.408091 1.450990 1.476254 1.510483 1.533641 1.599293 1.632044 1.693085 1.746258 1.752299 5.038957 5.102189 5.173122 7.363597 22.266339 22.299681 22.404675 22.444828 22.502175 22.519366 22.550990 22.569662 22.587110 22.598579 22.600673 22.627622 22.638483 22.668138 22.675279 22.698134 22.760460 22.771034 31.408008 31.523446 41.429169 41.441481 41.466709 41.520871 41.548672 41.567675 191.605052 121.098265 29.116004 29.116886 29.118632 29.118901 29.116911 29.117623 22.047953 22.044210 15.956821 15.957306 15.957124 15.953080 15.957800 15.956576 15.956646 15.954439 15.954074 15.954947 15.954448 15.955536 15.955891 15.954325 15.954692 15.955903 15.954847 15.954535 18.407574 17.470556 17.475259 17.476725 2.505017 2.547517 2.582096 2.437699 2.852450 2.837967 2.079744 2.025934 1.527394 1.543185 1.708413 1.608571 1.624256 1.821989 1.629288 1.843433 1.601113 1.997881 1.857255 1.469778 1.542493 1.734796 1.646728 1.591551 1.642327 1.407611 1.444691 1.614105 1.506931 1.669589 1.389862 1.369969 1.454346 1.498042 1.685219 1.666982 1.510498 1.180060 2.318721 1.996102 0.993158 1.428717 1.329161 1.589149 1.309526 1.324117 1.197870 1.386349 1.236623 1.687810 1.731993 1.928255 1.995013 1.476982 1.702185 1.705562 1.758669 1.605677 1.540947 1.985501 2.383901 2.101832 1.792837 1.261077 1.928655 1.983890 1.931567 1.541635 2.130156 2.157696 1.665231 2.355064 3.111856 2.007136 1.394879 1.778227 1.814745 2.289458 2.036402 2.301110 2.684617 2.913291 1.468310 1.468794 1.397457 1.753420 1.124788 1.396992 1.656799 1.250740 1.597459 1.251109 1.352775 1.300414 1.326100 1.479975 1.549374 1.321909 1.673303 1.411603 1.583070 1.314747 1.530268 1.378400 1.431155 1.175395 1.417437 1.872854 1.204133 1.435695 1.719298 1.263054 1.666885 1.833891 1.470146 1.435869 1.535741 1.824212 1.136857 1.508578 1.400628 1.239325 1.722240 1.774913 1.560156 1.508133 1.822105 1.528222 1.550508 1.623999 1.591326 1.860196 1.478004 1.920424 1.790132 2.042656 1.843668 1.740543 1.909804 1.935098 1.891793 1.876400 1.749342 2.090052 1.802594 1.953387 1.885567 2.273780 2.228514 1.663016 1.845675 2.108518 1.781243 1.985856 1.789747 1.982383 1.764697 2.027818 2.078583 2.052797 2.423295 2.198344 2.319000 2.163523 2.582685 2.081627 2.360802 2.280492 2.816505 2.432785 2.170875 2.276884 2.300845 2.249505 2.223849 2.446178 3.344482 2.488127 2.449338 2.513945 2.330896 2.995033 2.572658 2.234611 2.356991 2.263737 2.390155 2.513957 2.494834 2.247569 2.521486 2.366760 2.495064 2.521817 2.405209 2.552493 2.487015 2.542477 2.534093 2.528627 2.668398 2.862719 2.614959 2.754040 2.814693 2.781106 2.837465 2.984108 2.767870 2.763806 2.905811 2.925817 3.010893 2.838223 2.826863 2.978270 2.889454 2.896549 2.831792 2.919469 3.072207 2.939986 2.880619 2.890474 2.920544 2.943697 2.796889 2.773976 2.884114 2.710225 2.871527 2.843028 2.808591 2.935900 2.908683 2.720210 2.691761 2.769381 3.256488 2.811244 2.885700 2.959034 3.041753 2.798426 3.134169 3.214555 2.891848 3.035182 3.137482 3.571300 4.303896 4.672661 4.860365 5.147934 5.093715 5.211566 13.841807 13.885906 13.823092 29.747532 57.407868 57.406074 57.409610 57.405502 57.411165 57.407648 57.406926 57.407050 57.393038 57.400017 57.395979 57.393796 57.390028 57.385048 57.395810 57.396824 57.384652 57.383083 80.074557 80.073188 105.853003 105.852131 105.853508 105.844186 105.841862 105.843595 495.390627 1.648085798745D+03 PT47071.800S 2018-04-16T10:12:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.136668 -0.424544 -0.591298 -0.527557 -0.253816 -0.181976 -0.449717 -0.398071 -0.647498 -0.178157 -0.567273 0.529235 -0.502840 0.314784 -0.146619 0.148119 -0.364703 -0.397856 -0.281724 -0.167212 0.470545 -0.424042 -0.417402 -0.363259 -0.383127 0.292660 -0.821591 0.277102 0.233864 0.246969 0.376409 0.258500 0.257225 0.359210 0.238584 0.286501 0.287453 0.289826 0.229401 0.266267 0.251268 0.287142 0.242488 0.237906 0.233935 0.384880 0.353341 0.00000 -18.76176 -18.73293 -14.05312 -14.01875 -10.03344 -9.99688 -9.97811 -9.97377 -9.96112 -9.95660 -9.95235 -9.94802 -9.94611 -9.93894 -9.93579 -9.92177 -9.91908 -9.91868 -9.91678 -9.91663 -9.91637 -9.91477 -7.90750 -5.92718 -5.92602 -5.92456 -1.01377 -0.99028 -0.98109 -0.94544 -0.93307 -0.89337 -0.85190 -0.84438 -0.82028 -0.78906 -0.74686 -0.73039 -0.71301 -0.69344 -0.68926 -0.67797 -0.65008 -0.61791 -0.61207 -0.58611 -0.57407 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0.78863 0.17185 0.07532 0.20510 1.17440 0.81399 0.75392 0.56792 0.92921 0.89305 0.78732 0.08816 0.14647 0.23352 1.17447 0.81402 0.77410 0.33195 0.84936 0.76201 0.91465 0.07107 0.02272 0.00700 1.17418 0.81433 0.72345 0.73378 0.93770 0.87838 0.91965 0.24508 0.15414 0.21765 0.50919 0.20853 0.50913 0.24383 0.51160 0.24395 0.46926 0.14917 0.50572 0.22707 0.50369 0.22258 0.49079 0.18878 0.51414 0.23980 0.51524 0.24584 0.50562 0.19826 0.50642 0.19631 0.51286 0.25594 0.51125 0.23453 0.51396 0.23818 0.51118 0.21208 0.50551 0.25365 0.50902 0.25388 0.50886 0.25900 0.47276 0.14473 0.48424 0.16077 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.917242 -0.406603 -0.558260 -0.512624 -0.272722 -0.230055 -0.448604 -0.394834 -0.510910 -0.089408 -0.660037 0.512275 -0.541556 0.314835 -0.052373 0.186622 -0.389784 -0.366014 -0.289952 -0.174168 0.437396 -0.388177 -0.367973 -0.359363 -0.387955 0.278646 -0.798346 0.282277 0.247046 0.244450 0.381575 0.267211 0.273723 0.320428 0.246061 0.238926 0.296120 0.297271 0.231200 0.254222 0.247857 0.276739 0.240842 0.237108 0.232148 0.382508 0.354991 0.00000 1.91925981e+00 2.38124497e+00 8.22697500e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8783 6.0525 0.2091 7.7765 -171.6673 -156.9957 -167.2617 5.7161 19.1708 5.8265 -6.3591 8.3126 -1.9535 5.7161 19.1708 5.8265 196.4445 74.2495 27.9208 109.7530 107.5954 31.1625 11.8546 36.3877 -40.8469 -54.8528 -7309.8072 -6185.0513 -1191.8055 -1136.3172 -261.0107 -828.1945 -67.5109 -428.7157 -253.0445 -2327.6915 -1351.3867 -1266.9349 83.3923 136.6101 -357.1766 0 -1655.0395206 8.849E-9 3.114E-5 -4.7278278,6.1801953,-1.4523675,4.2498005,14.2530157,4.3318475 C01 [X(C18H20N2O6S1)] 1.9192598 2.381245 0.0822698 @ 0.000012629 -0.000056749 0.000069221 0.000012511 -0.000015002 -0.000032388 -0.000015541 0.000022747 -0.000004951 -0.000026574 -0.000000289 -0.000000120 -0.000048977 -0.000082517 0.000092000 0.000015512 -0.000024704 -0.000006978 0.000006874 0.000016659 -0.000003640 0.000038719 -0.000072522 0.000064989 0.000042667 0.000018965 -0.000046075 -0.000047910 -0.000065455 -0.000008473 0.000048658 0.000041832 0.000009733 -0.000016425 -0.000016039 -0.000011282 -0.000002537 -0.000014409 0.000005842 0.000041849 0.000145459 -0.000172138 -0.000014046 0.000000006 0.000007334 -0.000031205 0.000071838 0.000076043 0.000005181 0.000021352 -0.000012810 0.000024223 0.000021203 0.000015210 -0.000000806 0.000031931 -0.000016230 -0.000007531 -0.000023237 -0.000012406 -0.000035041 0.000008580 0.000001052 -0.000006409 -0.000024791 -0.000004158 0.000007830 -0.000011468 -0.000007054 0.000001428 -0.000018662 -0.000033992 0.000036390 0.000017258 0.000018290 -0.000013839 -0.000024053 0.000024841 0.000001312 0.000006698 -0.000011537 -0.000004021 0.000009177 0.000006872 -0.000022644 -0.000016183 -0.000004849 0.000001936 0.000005468 0.000014867 0.000003946 0.000017827 -0.000016403 -0.000005947 -0.000000263 0.000009412 0.000007789 -0.000006146 0.000009196 -0.000001358 0.000010372 -0.000007759 -0.000008925 -0.000004550 0.000003236 -0.000008554 0.000004837 -0.000002148 0.000003708 0.000002147 0.000006269 -0.000010907 0.000000719 -0.000006203 -0.000001586 0.000009159 -0.000000318 0.000000353 0.000003819 -0.000001499 0.000003862 0.000003714 -0.000003518 -0.000006908 -0.000005700 -0.000004069 0.000014667 -0.000007399 -0.000007528 -0.000004469 0.000005263 -0.000012513 -0.000000903 -0.000000589 0.000005263 0.000006552 -0.000002809 0.000014106 0.000004466 -0.000003491 -0.000002736 372.2673999999997 AuxInfo=1/0/N:27,24,25,17,18,22,23,19,20,11,13,21,12,26,15,10,14,16,9,8,7,5,2,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,22.1,24.1,25.1,26.1/rA:47SOO1O1O1O1ONNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;s8;s10;s11;s9;s5s8s13;s1;s2s6s10;s12;s12;s15;s15;;s17;s18;s19s21;s20s21;s7s22s23;s21;s10;s11;s11;s8;s13;s13;s9;s17;s18;s19;s20;s22;s23;s24;s25;s27;s27;s27;s2;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000286702 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H20N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.2673999999997 0 1 AuxInfo=1/0/N:27,24,25,17,18,22,23,19,20,11,13,21,12,26,15,10,14,16,9,8,7,5,2,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,22.1,24.1,25.1,26.1/rA:47SOO1O1O1O1ONNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;s8;s10;s11;s9;s5s8s13;s1;s2s6s10;s12;s12;s15;s15;;s17;s18;s19s21;s20s21;s7s22s23;s21;s10;s11;s11;s8;s13;s13;s9;s17;s18;s19;s20;s22;s23;s24;s25;s27;s27;s27;s2;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13192.inp" -scrdir="/scratch/" chk=000286702-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 000286702 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 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000254 0.000061 0.091099 0.025225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.122134e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2713.1494672878 318 740 318 103 103 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2673999999997 AuxInfo=1/0/N:27,24,25,17,18,22,23,19,20,11,13,21,12,26,15,10,14,16,9,8,7,5,2,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,22.1,24.1,25.1,26.1/rA:47SOO1O1O1O1ONNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;s8;s10;s11;s9;s5s8s13;s1;s2s6s10;s12;s12;s15;s15;;s17;s18;s19s21;s20s21;s7s22s23;s21;s10;s11;s11;s8;s13;s13;s9;s17;s18;s19;s20;s22;s23;s24;s25;s27;s27;s27;s2;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.951883 0.000000 1.637558 4.905018 0.000000 1.630643 6.890113 2.807408 0.000000 4.991905 3.171859 4.781708 6.047256 0.000000 7.327251 2.323770 6.323026 8.551205 3.648820 0.000000 6.360911 8.768613 5.926757 7.729913 8.299159 8.631108 0.000000 3.696482 2.757736 2.890393 5.018691 2.324824 3.642713 6.527351 0.000000 1.861291 5.352472 2.730711 2.947461 3.513804 6.458286 6.847813 2.998727 0.000000 5.050957 2.445832 4.051948 6.426670 2.805428 2.463346 6.549451 1.461398 4.377644 0.000000 5.403865 3.258508 4.097249 6.807464 4.339211 3.216755 5.772993 2.492456 5.219307 1.559496 0.000000 5.059103 4.647883 3.878723 6.576417 5.059074 4.567021 4.251040 3.053768 5.090118 2.579134 1.522130 0.000000 2.837076 4.224635 3.136789 3.644015 2.451560 5.541647 7.821746 2.466443 1.493436 3.835615 4.940190 5.252868 0.000000 3.787041 3.105013 3.512675 4.910189 1.271744 4.055555 7.473152 1.370944 2.518928 2.453655 3.784409 4.335966 1.539898 0.000000 1.879536 7.358157 2.908349 2.848973 6.101643 8.350068 5.228121 4.782173 2.860616 5.930852 6.090186 5.287813 4.248828 4.990174 0.000000 6.141380 1.395871 5.116960 7.330075 2.933645 1.249264 8.017116 2.505640 5.378992 1.536207 2.512785 3.892702 4.460765 3.035199 7.262513 0.000000 4.620891 5.393724 3.357600 6.021052 5.920370 5.754427 3.752488 3.688731 5.164494 3.648434 2.556161 1.415841 5.543418 4.970592 4.719384 4.931065 0.000000 5.727281 5.561455 4.849079 7.331475 5.383725 4.990984 3.701012 3.788895 5.504309 3.211804 2.561313 1.421167 5.824722 4.853229 5.596646 4.552768 2.434087 0.000000 2.814795 8.639457 4.037953 3.050743 7.312111 9.725828 6.005558 6.127290 3.885254 7.320187 7.468844 6.633143 5.283319 6.225756 1.404180 8.621236 5.949812 6.911117 0.000000 2.837599 7.307151 3.328550 4.138511 6.029075 7.926742 3.978573 4.608811 3.337042 5.492903 5.521822 4.484399 4.669022 5.009090 1.404231 6.954918 4.028121 4.519876 2.478050 0.000000 4.674836 9.767394 5.486675 5.400859 8.314533 10.354819 4.582979 7.066568 5.337266 7.938130 7.885824 6.693072 6.802254 7.352245 2.795569 9.413876 6.065625 6.523831 2.467872 2.468771 0.000000 4.931897 6.748772 3.990553 6.301853 6.905779 7.009165 2.478883 4.773775 5.639072 4.847287 3.860393 2.464463 6.328277 5.933071 4.486245 6.227547 1.412507 2.819695 5.550250 3.592661 5.195244 0.000000 5.983897 6.880624 5.312397 7.568241 6.441830 6.388980 2.406615 4.847258 5.948255 4.521300 3.862337 2.467624 6.571834 5.828399 5.404254 5.926396 2.823851 1.408581 6.574184 4.137263 5.725774 2.453816 0.000000 4.129684 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1.107039 2.190796 2.821615 4.193887 2.752344 6.153694 2.103582 4.081448 2.927503 7.544016 5.540094 7.901616 5.087501 4.206666 8.308175 6.568387 5.130572 9.075167 0.000000 6.504447 3.569810 5.199070 7.909753 4.911809 2.890413 6.233169 3.412952 6.233450 2.156868 1.106163 2.168015 5.877852 4.590324 7.136230 2.623005 3.299031 2.837764 8.518447 6.475014 8.785186 4.506852 4.177973 9.247890 7.432764 4.852786 9.894853 2.498013 0.000000 5.298542 3.043147 3.810063 6.539042 4.733735 3.622749 6.253587 2.737270 5.384335 2.180233 1.105846 2.168094 5.017776 4.043297 6.192550 2.772612 2.638685 3.466226 7.516333 5.823175 8.177952 4.048148 4.633307 8.405998 6.951894 4.857609 9.424167 3.093224 1.781449 0.000000 2.949427 3.347123 1.900277 4.297389 3.236386 4.475195 6.049663 1.034800 2.778321 2.182641 2.619201 2.860903 2.585917 2.079607 4.074051 3.296872 3.090067 3.797930 5.405363 4.005210 6.450061 4.129694 4.682648 6.453310 5.350662 4.814432 7.855270 2.910851 3.689700 2.611634 0.000000 3.667066 4.775593 4.200018 4.215221 2.517749 5.987188 8.699704 3.357494 2.122681 4.589976 5.847981 6.216453 1.102636 2.138696 4.958228 5.026182 6.596231 6.669571 5.849074 5.422989 7.386639 7.350623 7.410438 7.012401 6.668690 7.721433 8.804001 4.803995 6.712330 5.984017 3.643399 0.000000 2.805421 4.058420 2.900638 3.271474 3.117135 5.775284 8.269321 2.789094 2.167865 4.162869 5.105349 5.538397 1.109304 2.172104 4.531861 4.614998 5.662074 6.334473 5.481970 5.142694 7.253488 6.532667 7.122051 6.789467 6.523412 7.205275 8.753129 4.758760 6.068512 4.938841 2.686669 1.785521 0.000000 2.378241 6.250317 3.609683 3.066177 4.093020 7.305518 7.366787 3.972007 1.035614 5.312895 6.210144 6.016414 2.132420 3.305146 3.010230 6.275734 6.073665 6.300476 3.734168 3.624675 5.237342 6.409943 6.620707 4.803220 4.723189 6.668033 6.637313 5.425523 7.203704 6.414091 3.811926 2.277989 2.809714 0.000000 4.460634 5.137219 2.984685 5.674970 6.070155 5.878590 4.639322 3.750042 5.240887 3.858925 2.764753 2.178572 5.487275 5.038290 4.868220 4.951108 1.095398 3.431968 6.035563 4.475141 6.512260 2.166456 3.919116 6.758747 5.426072 3.428049 7.678968 4.539203 3.569131 2.386833 3.002678 6.579415 5.388341 6.191479 0.000000 6.368837 5.449754 5.558942 7.982401 5.116664 4.459774 4.569055 3.937326 5.846930 3.095554 2.769472 2.183523 6.003711 4.846372 6.332273 4.256904 3.431913 1.097057 7.667726 5.266100 7.278340 3.916651 2.163811 8.061084 5.856740 3.426060 8.155220 2.492724 2.759883 3.832091 4.221950 6.730052 6.606730 6.606441 4.345239 0.000000 2.911577 8.862847 4.262660 2.530220 7.602541 10.161091 7.020950 6.519797 4.101469 7.814347 8.031109 7.339669 5.369865 6.506399 2.174142 9.006662 6.629356 7.752252 1.094992 3.459090 3.470609 6.358837 7.526856 2.199583 3.933488 6.835961 4.749795 8.132399 9.113299 7.966776 5.780078 5.856919 5.405757 3.859619 6.561985 8.497891 0.000000 2.967059 6.438950 3.023044 4.500792 5.276125 6.903020 3.709191 3.742755 3.151841 4.481651 4.498962 3.469646 4.266548 4.294051 2.183049 5.976447 3.226416 3.487247 3.464539 1.093669 3.464349 3.016743 3.292679 3.932778 2.189222 3.043654 4.740581 4.493147 5.423608 4.899656 3.226353 5.094745 4.799866 3.676556 3.798971 4.209336 4.352910 0.000000 5.019019 7.444031 4.142526 6.195234 7.689665 7.923145 2.746829 5.501679 6.044897 5.731561 4.733506 3.453936 6.824123 6.625836 4.468393 7.072331 2.178161 3.917185 5.328272 3.769791 5.017405 1.097552 3.451389 5.553431 4.097492 2.187289 5.863783 6.070983 5.418282 4.725922 4.719978 7.865471 6.913428 6.765442 2.489695 5.014175 6.077892 3.485666 0.000000 6.764717 7.675918 6.255575 8.353321 6.966262 6.951802 2.602098 5.636120 6.571084 5.258324 4.749016 3.465084 7.244962 6.484109 6.016089 6.618527 3.917765 2.189078 7.107923 4.664014 5.954181 3.437645 1.094073 7.060394 4.628893 2.169031 6.447941 4.749151 4.939473 5.609332 5.578787 7.990398 7.900740 7.138384 5.012979 2.511052 8.115329 3.914432 4.345980 0.000000 4.984336 10.755718 6.131403 5.023933 9.292599 11.702881 6.591735 8.171815 5.908840 9.276206 9.330750 8.304769 7.354158 8.272772 3.403512 10.647646 7.549066 8.372585 2.169561 3.935070 2.180990 6.823220 7.728718 1.095891 3.441622 6.919854 2.756072 9.387697 10.328276 9.443133 7.472867 7.816646 7.615110 5.586061 7.740481 9.147144 2.530061 5.028657 6.449262 8.062668 0.000000 5.003694 8.849328 5.324089 6.239479 7.504790 9.008303 2.803329 6.174109 5.289268 6.700328 6.524432 5.191024 6.584513 6.666199 3.401360 8.230918 4.818484 4.696739 3.934575 2.166322 2.185197 3.877153 3.722929 3.443536 1.095695 3.211491 2.762505 6.486602 7.265463 7.028745 5.714460 7.259669 7.186068 5.461664 5.566852 5.394786 5.029094 2.509373 4.071706 3.804688 4.351375 0.000000 6.649385 11.571367 7.248171 7.279391 10.327144 12.033815 4.771921 8.921039 7.466185 9.634375 9.334388 7.976182 8.907850 9.361123 4.809021 11.148978 7.203843 7.695184 4.331504 4.362092 2.172904 6.031925 6.615803 3.058188 3.097960 5.683648 1.107339 9.575007 10.135961 9.618783 8.260154 9.538498 9.314039 7.408413 7.686472 8.508752 5.173193 5.210167 5.637743 6.689642 3.152019 3.224433 0.000000 6.687586 11.231054 7.362728 7.540884 9.629916 11.440879 4.588414 8.505883 7.057753 9.139725 9.019106 7.679370 8.490956 8.823217 4.832834 10.658351 7.206922 7.139196 4.621203 4.100628 2.179587 6.125846 6.045127 3.435267 2.705323 5.458185 1.103246 8.889037 9.760738 9.489242 8.023696 9.011728 9.090462 6.924734 7.871897 7.777890 5.589484 4.810621 6.048284 5.896060 3.764706 2.498363 1.780313 0.000000 6.682790 11.894499 7.628653 7.160892 10.229656 12.397283 6.000775 9.167828 7.239369 10.020033 9.990778 8.744597 8.730188 9.350890 4.834557 11.500995 8.136681 8.415138 4.116429 4.610386 2.180483 7.135004 7.452219 2.727299 3.420446 6.747905 1.103778 9.887873 10.845257 10.329485 8.599611 9.176463 9.223595 6.938612 8.621876 9.104887 4.847917 5.563006 6.885768 7.454973 2.532228 3.745098 1.779201 1.788054 0.000000 6.872896 0.995189 5.852107 7.723437 3.744182 2.398761 9.695605 3.721918 6.222487 3.304582 4.067200 5.521272 4.996393 3.911053 8.325944 1.958796 6.303780 6.393134 9.591041 8.294235 10.753330 7.676782 7.746997 10.729005 9.602639 8.305616 12.137635 4.013596 4.181305 3.835222 4.337777 5.410853 4.788944 7.075071 6.023250 6.189937 9.777529 7.423852 8.374497 8.509504 11.717675 9.823672 12.565378 12.207265 12.874099 0.000000 6.368997 9.167304 5.937355 7.606170 8.839184 9.227234 0.989495 6.943931 7.110651 7.075047 6.223022 4.718967 8.134371 7.915815 5.185305 8.534303 3.937383 4.418770 5.813184 4.093986 4.429690 2.536726 3.244642 5.469874 3.613395 1.986685 4.700104 7.063037 6.746894 6.551735 6.340442 9.051518 8.480294 7.621053 4.651883 5.372136 6.781378 4.012006 2.383069 3.571808 6.271118 3.056439 4.374400 4.564987 5.797646 10.107862 0.000000 C18H20N2O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2673999999997 AuxInfo=1/0/N:27,24,25,17,18,22,23,19,20,11,13,21,12,26,15,10,14,16,9,8,7,5,2,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,22.1,24.1,25.1,26.1/rA:47SOO1O1O1O1ONNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;s8;s10;s11;s9;s5s8s13;s1;s2s6s10;s12;s12;s15;s15;;s17;s18;s19s21;s20s21;s7s22s23;s21;s10;s11;s11;s8;s13;s13;s9;s17;s18;s19;s20;s22;s23;s24;s25;s27;s27;s27;s2;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2397159 0.1277764 0.0940450 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= 21321 NPrTT= 108506 LenC2= 17958 LenP2D= 54377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.83D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 308 308 308 308 308 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1654.17930342527 -1653.23537785826 0.943925567009 -1654.35876359340 -1.123385735134 -1654.64811265258 -0.289349059180 -1654.89831973097 -0.250207078398 -1654.97722644995 -0.078906718973 -1655.02983208437 -0.052605634428 -1655.03654011239 -0.006708028021 -1655.03901879571 -0.002478683320 -1655.03915968583 -0.000140890119 -1655.03921304269 -0.000053356858 -1655.03921733512 -0.000004292431 -1655.03951407538 -0.000296740256 -1655.03951836667 -0.000004291294 -1655.03951430886 0.000004057818 -1655.03951958213 -0.000005273279 -1655.03951977808 -0.000000195950 -1655.03951978160 -0.000000003513 -1655.03951978313 -0.000000001530 -1655.03951978326 -0.000000000135 -1655.03951978327 -0.000000000013 -1655.03951978 21 1.648085957603e+03 -9.308135200217e+03 3.291860255543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326356 IEndB= 326356 NGot= 939524096 MDV= 939315823 LenX= 939315823 LenY= 939214258 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523304 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= 730000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 6.33D+02 7.59D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 2.32D+02 2.44D+00. 141 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 7.33D-01 1.14D-01. 141 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 4.06D-04 1.55D-03. 115 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 7.51D-08 1.71D-05. 17 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 7.24D-12 2.29D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 2.26D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 699 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.984 -19.673 233.912 -9.623 -25.354 183.210 598.561 -9.933 461.344 -43.058 -90.406 422.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9298S 2018-04-16T10:51:06.000+02:00 -88.31666 -18.80711 -18.80519 -18.78031 -18.77994 -18.76176 -18.73293 -14.05313 -14.01874 -10.03344 -9.99687 -9.97810 -9.97377 -9.96111 -9.95661 -9.95235 -9.94802 -9.94611 -9.93894 -9.93579 -9.92175 -9.91909 -9.91867 -9.91678 -9.91663 -9.91636 -9.91477 -7.90750 -5.92718 -5.92603 -5.92457 -1.01377 -0.99028 -0.98108 -0.94544 -0.93307 -0.89337 -0.85190 -0.84438 -0.82027 -0.78907 -0.74686 -0.73039 -0.71301 -0.69344 -0.68925 -0.67797 -0.65008 -0.61791 -0.61207 -0.58611 -0.57407 -0.55881 -0.55236 -0.54340 -0.53080 -0.51270 -0.50291 -0.48457 -0.46922 -0.46024 -0.45365 -0.44535 -0.43938 -0.43626 -0.43408 -0.41607 -0.41518 -0.41171 -0.40854 -0.40428 -0.40002 -0.39608 -0.38956 -0.38636 -0.38509 -0.36973 -0.36581 -0.35779 -0.35272 -0.35071 -0.34746 -0.34346 -0.33575 -0.33420 -0.33233 -0.31740 -0.31380 -0.30345 -0.29396 -0.27914 -0.27033 -0.26821 -0.26646 -0.26067 -0.25750 -0.25413 -0.23981 -0.23711 -0.23664 -0.21185 -0.20548 -0.19935 -0.10396 -0.09189 -0.07246 -0.05277 -0.04726 -0.03843 -0.03388 -0.02015 -0.01287 -0.00090 0.01915 0.03923 0.04209 0.06463 0.07402 0.07724 0.08479 0.09160 0.10091 0.10490 0.10875 0.11133 0.11720 0.12256 0.12636 0.13490 0.13610 0.13668 0.14390 0.14846 0.14880 0.15204 0.15597 0.15823 0.16106 0.16714 0.17382 0.17734 0.18642 0.19358 0.19717 0.21091 0.21420 0.22353 0.22565 0.23630 0.24299 0.24978 0.25205 0.26288 0.27077 0.27346 0.28148 0.28845 0.29213 0.29424 0.30308 0.30576 0.30789 0.31488 0.31703 0.32978 0.33036 0.33268 0.33708 0.34411 0.34472 0.35004 0.35394 0.36038 0.36229 0.36650 0.36991 0.37389 0.37704 0.38379 0.38668 0.38972 0.39127 0.40416 0.40771 0.41693 0.42061 0.42714 0.42935 0.44254 0.44878 0.45701 0.46072 0.46923 0.47542 0.47972 0.48623 0.49543 0.50563 0.50892 0.51472 0.52368 0.53477 0.53861 0.55014 0.55906 0.56696 0.59095 0.59321 0.59662 0.60252 0.61068 0.61563 0.62214 0.62749 0.64040 0.64743 0.66242 0.67885 0.68771 0.69578 0.70370 0.71435 0.71561 0.72262 0.73187 0.74450 0.75280 0.75436 0.76480 0.77265 0.77374 0.80009 0.81342 0.83116 0.84500 0.85710 0.86129 0.86884 0.87528 0.88168 0.88907 0.90864 0.91551 0.91648 0.92623 0.93037 0.94951 0.95484 0.96011 0.96888 0.98563 0.99417 1.00578 1.01033 1.01827 1.03351 1.04136 1.05368 1.05751 1.06948 1.07028 1.08151 1.09738 1.10578 1.11436 1.13196 1.15931 1.17487 1.20180 1.21098 1.22940 1.24450 1.26814 1.28680 1.32114 1.35069 1.36990 1.40810 1.45098 1.47625 1.51049 1.53363 1.59927 1.63202 1.69310 1.74628 1.75229 5.03896 5.10219 5.17312 7.36359 22.26634 22.29969 22.40468 22.44483 22.50218 22.51937 22.55099 22.56967 22.58711 22.59858 22.60067 22.62763 22.63849 22.66813 22.67528 22.69814 22.76046 22.77104 31.40800 31.52346 41.42916 41.44148 41.46671 41.52087 41.54867 41.56768 191.60505 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.916996 -0.406597 -0.558212 -0.512569 -0.272741 -0.230037 -0.448578 -0.394942 -0.510839 -0.089212 -0.660013 0.512417 -0.541616 0.314946 -0.052193 0.186528 -0.389850 -0.365988 -0.290201 -0.174232 0.437440 -0.388252 -0.367865 -0.359451 -0.387886 0.278572 -0.798321 0.282226 0.247044 0.244428 0.381571 0.267240 0.273745 0.320440 0.245983 0.238951 0.296175 0.297337 0.231151 0.254247 0.247880 0.276718 0.240832 0.237100 0.232140 0.382511 0.354975 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 S O O O O O O N N C C C C C C C C C C C C C C C C C C 0.916996 -0.024086 -0.558212 -0.512569 -0.272741 -0.230037 -0.093604 -0.013371 -0.190400 0.193015 -0.168540 0.512417 -0.000631 0.314946 -0.052193 0.186528 -0.143867 -0.127037 0.005974 0.123105 0.437440 -0.157101 -0.113618 -0.111571 -0.111167 0.278572 -0.088248 0.00000 -3.02359045e+00 3.80710359e-01 2.69945917e-01 3.41984275e+02 -1.96734853e+01 2.33912175e+02 -9.62341236e+00 -2.53539146e+01 1.83210122e+02 -51.7328 -2.3958 -0.0015 -0.0014 -0.0012 2.0566 5.4291 15.5350 22.5980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -51.6260 15.5210 22.5664 27.0880 36.5797 41.8900 54.7901 64.9874 68.7116 73.2955 86.1081 96.6768 127.9399 130.1805 138.8688 148.9302 164.5942 185.9545 212.7414 228.6611 246.5674 278.1626 289.0914 303.6383 312.5448 318.9011 336.9275 364.6206 372.2017 383.9948 402.3045 404.8557 409.0005 410.7426 423.5732 471.8876 484.3693 501.9387 508.0974 537.8299 561.2835 588.5257 594.9921 612.9621 620.4739 636.1550 669.9733 676.2317 703.9391 714.6661 739.5928 760.6086 761.8613 778.9418 805.3249 807.2301 817.4895 826.9901 828.4224 848.5548 857.6884 885.7351 917.7722 923.9224 944.5807 961.7758 962.3646 964.4294 983.9794 988.9013 992.1256 1004.2300 1016.9415 1036.4533 1049.7783 1052.2301 1083.3400 1108.6557 1122.9723 1130.6985 1144.9226 1183.4361 1190.0055 1196.2525 1216.2710 1218.7627 1221.8090 1244.7417 1260.6162 1289.8016 1301.7271 1307.0844 1313.6333 1325.8629 1335.5735 1338.6957 1342.0875 1381.1198 1390.7214 1392.4567 1399.4927 1427.7393 1432.2243 1467.7642 1470.3919 1472.0131 1473.0027 1504.9618 1537.3301 1591.0918 1592.8707 1598.6064 1618.3203 1625.8600 1656.2625 2979.7615 2981.1857 2998.4867 3012.1997 3059.7343 3063.8509 3084.8186 3095.0356 3118.4855 3125.6810 3137.9432 3144.9764 3150.9045 3161.1819 3168.5154 3174.9559 3314.8028 3397.3212 3520.8511 3580.1978 1.0215 6.2849 4.9936 4.1021 5.9934 7.8340 7.0854 5.2108 6.5413 5.2229 5.5785 7.5726 4.9691 6.5351 5.8554 4.5505 5.5107 7.4525 7.1046 7.6539 3.8037 4.8424 3.9311 5.6784 4.3938 3.3417 4.6773 1.1588 3.2584 4.4640 4.1795 3.2245 3.0126 3.0705 8.3064 5.8239 4.5041 3.3490 3.1844 2.8881 2.1717 4.4153 2.2728 4.6179 6.8411 6.6173 3.1945 2.5559 3.3323 3.4811 1.5390 2.4159 3.9206 4.5765 4.5967 1.8764 2.5762 1.9675 1.4000 1.2524 2.6701 2.6357 12.1136 3.6078 1.5793 1.7124 1.3597 1.4984 1.3746 1.4246 5.2173 2.8699 4.4529 2.6039 1.6068 2.5024 2.3465 1.5460 1.2987 2.6371 1.4080 1.1278 1.1495 1.3207 1.8124 2.9689 1.4004 2.8155 1.3292 1.9449 1.2674 1.3797 1.2023 1.9113 1.3689 1.3660 1.4081 6.1271 3.0641 5.1919 1.2208 2.6570 1.0674 1.1073 1.0992 1.2555 1.7213 2.7169 1.7725 6.1026 6.5591 6.3372 5.6974 6.3731 9.0666 1.0652 1.0394 1.0610 1.0829 1.1023 1.0944 1.0969 1.1002 1.0891 1.0897 1.0890 1.0906 1.0955 1.0961 1.0953 1.0961 1.0842 1.0762 1.0641 1.0659 0.0016 0.0009 0.0015 0.0018 0.0047 0.0081 0.0125 0.0130 0.0182 0.0165 0.0244 0.0417 0.0479 0.0653 0.0665 0.0595 0.0880 0.1518 0.1895 0.2358 0.1362 0.2208 0.1936 0.3085 0.2529 0.2002 0.3128 0.0908 0.2660 0.3878 0.3986 0.3114 0.2969 0.3052 0.8781 0.7641 0.6226 0.4971 0.4844 0.4922 0.4031 0.9010 0.4741 1.0223 1.5518 1.5778 0.8448 0.6886 0.9729 1.0475 0.4960 0.8235 1.3408 1.6360 1.7565 0.7204 1.0144 0.7928 0.5661 0.5313 1.1573 1.2183 6.0116 1.8145 0.8302 0.9333 0.7419 0.8212 0.7841 0.8208 3.0257 1.7052 2.7132 1.6481 1.0433 1.6324 1.6226 1.1196 0.9649 1.9864 1.0874 0.9306 0.9591 1.1135 1.5797 2.5983 1.2317 2.5702 1.2445 1.9063 1.2654 1.3888 1.2224 1.9796 1.4387 1.4423 1.4943 6.8861 3.4917 5.9311 1.4087 3.1911 1.2901 1.4055 1.4002 1.6029 2.2004 3.6255 2.4682 9.1024 9.8052 9.5419 8.7914 9.9258 14.6539 5.5723 5.4427 5.6204 5.7888 6.0801 6.0527 6.1501 6.2093 6.2403 6.2725 6.3177 6.3554 6.4081 6.4538 6.4787 6.5101 7.0188 7.3187 7.7717 8.0495 0.4588 0.7318 0.3920 2.8379 0.4327 1.9619 1.5444 2.7213 1.2698 0.9391 5.3302 8.0938 1.9038 0.4829 5.7716 1.4757 5.1417 0.8669 18.3346 3.2694 8.3720 10.7694 1.6576 4.9029 5.8971 0.8800 4.9023 174.2284 11.9037 22.4685 17.0362 3.4474 5.3040 3.8248 36.5673 24.3927 25.9155 30.9478 47.9204 5.3909 93.1268 37.9561 57.8402 11.1569 0.0908 2.2100 33.4491 125.4864 0.6933 5.1228 28.8240 57.4201 3.3062 4.6700 88.9744 38.6828 26.1726 10.3532 31.0338 5.6336 21.0692 41.1312 110.4736 14.0846 2.8728 10.8622 0.4020 1.2190 0.9461 2.1360 1.7923 1.5371 24.7371 16.1597 18.1159 22.2819 188.5362 38.6240 10.7354 22.3435 165.1724 3.9437 4.0164 3.6442 7.3541 7.2546 17.5704 19.0106 8.4854 25.4255 2.2223 5.6309 15.1097 27.9182 23.5160 9.5007 0.7077 0.6527 9.9729 14.7089 18.7287 9.9951 27.6217 23.9392 19.2499 16.1890 19.9785 76.3276 227.3298 14.4401 4.2766 10.3732 193.2934 25.1434 269.3428 9.3824 20.6729 16.5335 8.2562 10.9240 17.8148 2.8872 13.3026 14.0302 9.5761 10.8433 1.9735 6.6954 7.7791 3.9731 2.5952 311.8666 19.7757 31.8622 33.0269 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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