Gaussian 09 GINC-KIMIK2028 CBGUSER 000292538 EM64L-G09RevD.01 9-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 397.7469999999997 0 1 AuxInfo=1/0/N:21,28,18,19,26,27,20,17,14,15,24,25,16,13,8,11,10,22,12,9,23,1,7,6,4,5,3,2/E:(3,4)(5,6)(9,10)(11,12)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:46ClSOO1O1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s7;s2;s7;s3s8;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s3;s1s6s12;s22;s22;s24;s25;s26s27;s8;s8;s11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21817.inp" -scrdir="/scratch/" chk=000292538.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 000292538 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 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 2 3 3 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 24 24 25 25 26 26 27 27 28 23 4 5 7 9 11 22 23 8 10 11 29 30 12 13 14 15 31 32 16 23 17 33 18 34 19 35 20 36 20 37 21 38 21 39 40 41 24 25 26 42 27 43 28 44 28 45 46 1.7685 1.4384 1.4499 1.7287 1.7399 1.4567 1.3801 1.1902 1.4847 1.4293 1.5399 1.1127 1.1279 1.3991 1.3964 1.4103 1.4115 1.1034 1.1029 1.3997 1.5049 1.3999 1.0963 1.3943 1.0972 1.396 1.0872 1.4003 1.092 1.3973 1.0907 1.3985 1.091 1.3967 1.0903 1.0921 1.0866 1.3995 1.4101 1.4005 1.083 1.3908 1.0885 1.3955 1.0898 1.404 1.0903 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 4 4 4 5 5 7 11 2 2 8 7 7 7 11 11 29 2 2 12 7 7 14 3 3 3 8 8 31 9 9 16 9 9 17 10 10 18 10 10 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 3 3 24 1 1 6 22 22 26 22 22 27 24 24 28 25 25 28 26 26 27 2 2 2 2 2 2 3 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 5 7 9 7 9 9 22 8 10 10 11 29 30 29 30 30 12 13 13 14 15 15 8 31 32 31 32 32 16 23 23 17 33 33 18 34 34 19 35 35 20 36 36 20 37 37 21 38 38 21 39 39 17 40 40 19 41 41 24 25 25 6 12 12 26 42 42 27 43 43 28 44 44 28 45 45 27 46 46 120.9264 109.3362 109.9003 106.0724 106.1989 102.8849 117.7898 116.4582 124.7282 118.8103 111.6782 110.4388 110.0809 110.8091 108.2184 105.4032 120.1701 120.0769 119.7502 120.4384 120.3667 119.1859 102.036 109.7681 108.1422 112.9318 113.1147 110.4106 120.4066 122.5774 117.0082 120.1416 120.4606 119.3976 119.8922 121.694 118.3622 119.9903 121.233 118.776 119.5434 120.4275 120.0288 119.9322 119.8926 120.1751 120.9356 119.2259 119.8358 120.7733 119.355 119.8717 120.2176 119.6722 120.1098 119.2117 120.3565 120.4284 124.9619 112.8143 122.1998 122.0281 110.4172 127.1738 118.037 121.7441 120.2145 118.3384 119.5796 122.0819 120.8351 119.2701 119.8946 120.5413 119.6994 119.7583 120.0461 120.1858 119.7681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 9 9 4 4 5 5 7 7 22 22 22 11 11 2 2 2 10 10 10 2 2 8 8 7 7 7 29 29 29 30 30 30 2 2 13 13 2 2 12 12 7 7 15 15 7 7 14 14 9 9 23 23 9 9 16 16 9 9 33 33 10 10 34 34 10 10 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 3 3 25 25 3 3 24 24 22 22 42 42 22 22 43 43 24 24 44 44 25 25 45 45 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 22 22 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 23 23 23 23 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 8 10 8 10 8 10 12 13 12 13 12 13 8 31 32 24 25 11 29 30 11 29 30 14 15 14 15 3 31 32 3 31 32 3 31 32 16 23 16 23 17 33 17 33 18 34 18 34 19 35 19 35 20 36 20 36 1 6 1 6 20 37 20 37 21 38 21 38 21 39 21 39 17 40 17 40 16 40 16 40 19 41 19 41 18 41 18 41 26 42 26 42 27 43 27 43 28 44 28 44 28 45 28 45 27 46 27 46 26 46 26 46 146.2714 -33.0538 14.365 -164.9601 -96.9643 83.7106 -130.1427 49.2348 2.2598 -178.3628 113.4951 -67.1274 163.934 43.9361 -76.5769 21.7416 -160.0117 97.0076 -139.2048 -23.226 -83.6254 40.1622 156.141 22.0013 -156.9031 -157.3092 23.7864 -149.4429 -31.6876 94.6334 86.9786 -155.2661 -28.9451 -28.1232 89.6321 -144.0469 -179.5088 1.5361 1.1117 -177.8435 179.74 -0.4023 -0.8799 178.9778 -177.8917 4.765 1.0255 -176.3178 178.2114 -2.0867 -0.7066 178.9952 -0.6269 179.5726 178.3849 -1.4156 -89.0211 98.0147 91.9904 -80.9738 0.1693 -179.9867 -179.6899 0.1541 -0.392 -179.8003 177.0392 -2.369 -0.2551 179.8089 -179.9643 0.0997 -0.0898 -179.8817 179.7115 -0.0804 0.3177 -179.8912 -179.5258 0.2652 -0.5689 -179.8995 178.8357 -0.4949 0.8935 -179.7764 -179.1708 0.1593 177.6389 -1.5984 -0.4511 -179.6884 -177.7113 2.416 0.5907 -179.2821 0.1279 -179.7262 179.3773 -0.4768 -0.405 179.9711 179.4644 -0.1595 0.0423 -179.9764 179.8955 -0.1232 0.1011 -179.8803 179.7248 -0.2566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114166 LenC2= 19227 LenP2D= 58003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.74D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00350 0.00393 0.00631 0.00891 0.01254 0.01436 0.01775 0.01828 0.01956 0.01995 0.02023 0.02056 0.02068 0.02083 0.02086 0.02091 0.02096 0.02102 0.02108 0.02109 0.02115 0.02119 0.02121 0.02122 0.02131 0.02138 0.02141 0.02146 0.02153 0.02188 0.02253 0.02486 0.02728 0.03416 0.04615 0.05064 0.05682 0.05751 0.06054 0.06172 0.09004 0.09478 0.10012 0.10555 0.11184 0.12839 0.13456 0.14231 0.14768 0.15736 0.15745 0.15949 0.15959 0.15995 0.15996 0.16001 0.16003 0.16006 0.16017 0.16028 0.16055 0.16108 0.16236 0.16646 0.19080 0.20383 0.21846 0.21973 0.22000 0.22016 0.22054 0.22253 0.22870 0.23163 0.23552 0.24163 0.24710 0.25159 0.26274 0.26452 0.26724 0.27597 0.30319 0.30892 0.31530 0.32311 0.32592 0.32696 0.33603 0.33843 0.34141 0.34559 0.34582 0.34690 0.34716 0.34746 0.34779 0.34833 0.34981 0.35170 0.35199 0.35289 0.35654 0.35751 0.36007 0.37598 0.38506 0.40680 0.41319 0.41619 0.41937 0.42386 0.44011 0.44404 0.44800 0.45143 0.45579 0.45755 0.45842 0.45937 0.46086 0.46102 0.46615 0.46892 0.47227 0.50743 0.54162 0.60838 0.67753 0.97883 1.08040 RFO step: Lambda=-7.79288019D-07. 1 2 3 0.00201434 0.00000199 0.00000000 0.00000098 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.61729 3.10326 3.09126 4.06991 3.58472 2.77944 2.65833 2.31110 2.82332 2.70134 2.89884 2.09176 2.10034 2.66468 2.65040 2.69868 2.69555 2.09163 2.09307 2.68475 2.83230 2.67100 2.06862 2.66155 2.06813 2.66158 2.06912 2.66770 2.06857 2.67001 2.06793 2.67816 2.07021 2.67638 2.06957 2.06876 2.07035 2.67738 2.67778 2.67349 2.06706 2.66187 2.06833 2.66852 2.07091 2.67810 2.07087 2.06931 2.09549 1.85907 1.85150 1.93500 1.83749 1.87323 2.05335 1.76344 1.85422 2.02445 1.91141 1.87293 1.98499 1.89557 1.92154 1.87462 2.09412 2.03376 2.14732 2.17356 2.02518 2.08411 1.82371 1.93249 1.93160 1.95334 1.92144 1.90077 2.05136 2.20331 2.02831 2.07055 2.08768 2.12408 2.09279 2.09872 2.09167 2.09833 2.06290 2.12147 2.10169 2.07833 2.10314 2.09087 2.08979 2.10234 2.10067 2.09001 2.09250 2.09618 2.09061 2.09634 2.10385 2.08311 2.09610 2.09414 2.09309 2.09595 2.16838 2.01136 2.10345 2.09024 1.94381 2.22940 2.07833 2.11575 2.08908 2.08822 2.07278 2.12219 2.11040 2.07775 2.09504 2.10330 2.08415 2.09574 2.08267 2.10003 2.10048 0.89628 -1.22357 -1.41174 2.75160 2.87338 0.75353 -2.60769 0.40255 -0.36913 2.64111 1.69329 -1.57965 -3.13578 1.04144 -1.06806 -0.01576 3.12634 1.36615 -2.86252 -0.79184 -2.92150 -0.86699 1.20369 1.59264 -1.57703 -0.35056 2.76295 2.99816 -1.19300 0.92354 0.95786 3.04989 -1.11676 -1.09017 1.00186 3.11840 2.98795 -0.13078 -0.01341 -3.13213 -3.02383 0.07374 -0.01797 3.07960 3.09283 -0.05121 -0.01980 3.11934 -3.09801 0.01069 0.01703 3.12574 0.03626 -3.11282 -3.12590 0.00821 -1.19739 2.15969 1.96681 -0.95930 0.02670 -3.13556 -3.06991 0.05102 0.01225 -3.13322 -3.12691 0.01081 -0.00662 3.12377 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0.00008 -0.00016 -0.00009 -0.00012 -0.00015 0.00014 0.00011 0.00007 0.00013 0.00011 0.00017 -0.00009 -0.00015 -0.00017 -0.00023 0.00001 0.00007 -0.00006 0.00000 0.00004 -0.00001 0.00007 0.00001 0.00006 0.00011 0.00008 0.00013 -0.00003 -0.00002 -0.00005 -0.00004 -0.00007 0.00002 -0.00012 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00007 -0.00010 0.00001 0.00004 0.00001 0.00003 0.00096 -0.00002 0.00032 -0.00070 -0.00085 -0.00003 0.00005 0.00006 0.00005 0.00018 -0.00001 0.00006 0.00004 0.00010 0.00007 0.00008 0.00018 -0.00007 -0.00002 -0.00006 -0.00017 0.00007 0.00002 0.00001 -0.00001 -0.00015 0.00007 0.00002 -0.00001 -0.00008 0.00000 -0.00012 0.00000 0.00009 -0.00001 -0.00001 0.00001 0.00010 -0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00110 0.00027 -0.00090 -0.00031 -0.00014 0.00022 0.00004 0.00142 -0.00016 0.00075 -0.00010 -0.00046 -0.00023 0.00002 0.00000 0.00014 0.00006 -0.00023 0.00031 -0.00022 -0.00010 -0.00019 -0.00002 0.00002 0.00001 0.00003 0.00013 0.00009 0.00026 -0.00034 0.00014 0.00004 -0.00019 -0.00004 0.00010 -0.00005 0.00010 -0.00037 0.00026 0.00007 -0.00008 0.00001 -0.00001 0.00001 0.00000 0.00008 -0.00006 -0.00002 -0.00006 0.00013 -0.00007 -0.00006 0.00000 0.00007 0.00002 -0.00002 0.00000 0.00014 -0.00011 -0.00003 -0.00052 0.00046 -0.00012 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00043 -0.00017 -0.00059 0.00075 0.00033 0.00160 0.00132 0.00154 0.00127 0.00028 0.00000 -0.00116 -0.00106 -0.00122 0.00020 0.00043 -0.00035 -0.00027 -0.00062 0.00130 0.00138 0.00103 0.00167 0.00149 0.00079 0.00061 -0.00043 -0.00056 -0.00036 -0.00060 -0.00073 -0.00054 -0.00047 -0.00060 -0.00041 -0.00059 -0.00126 -0.00032 -0.00099 0.00043 0.00016 0.00018 -0.00010 -0.00028 -0.00014 -0.00009 0.00005 0.00028 0.00005 0.00012 -0.00011 0.00013 -0.00005 0.00074 0.00056 0.00014 0.00116 -0.00052 0.00050 0.00016 0.00019 0.00044 0.00046 0.00003 0.00009 -0.00011 -0.00004 -0.00008 -0.00014 0.00017 0.00011 0.00020 0.00013 0.00038 0.00031 -0.00035 -0.00028 -0.00038 -0.00031 0.00001 0.00012 -0.00005 0.00005 0.00001 -0.00009 0.00007 -0.00003 0.00030 0.00043 0.00006 0.00019 -0.00025 -0.00021 -0.00003 0.00001 -0.00001 0.00002 -0.00014 -0.00012 -0.00005 0.00003 -0.00009 -0.00002 -0.00007 -0.00002 -0.00009 -0.00005 0.00010 0.00005 0.00002 -0.00002 3.61825 3.10324 3.09158 4.06922 3.58387 2.77940 2.65837 2.31115 2.82337 2.70152 2.89883 2.09182 2.10038 2.66478 2.65047 2.69876 2.69573 2.09156 2.09305 2.68469 2.83213 2.67106 2.06864 2.66156 2.06812 2.66143 2.06919 2.66772 2.06857 2.66993 2.06793 2.67805 2.07021 2.67646 2.06956 2.06875 2.07036 2.67748 2.67774 2.67348 2.06705 2.66187 2.06833 2.66850 2.07091 2.67810 2.07086 2.06931 2.09547 1.86017 1.85177 1.93410 1.83718 1.87308 2.05357 1.76348 1.85563 2.02429 1.91217 1.87283 1.98453 1.89534 1.92156 1.87461 2.09426 2.03382 2.14709 2.17387 2.02497 2.08401 1.82352 1.93247 1.93162 1.95335 1.92147 1.90090 2.05146 2.20357 2.02796 2.07070 2.08772 2.12388 2.09275 2.09881 2.09162 2.09843 2.06253 2.12173 2.10176 2.07825 2.10315 2.09086 2.08980 2.10234 2.10075 2.08995 2.09248 2.09612 2.09074 2.09627 2.10378 2.08310 2.09616 2.09416 2.09307 2.09595 2.16852 2.01125 2.10342 2.08972 1.94427 2.22928 2.07835 2.11577 2.08904 2.08822 2.07277 2.12219 2.11038 2.07777 2.09503 2.10331 2.08417 2.09571 2.08269 2.10004 2.10045 0.89627 -1.22400 -1.41190 2.75101 2.87413 0.75386 -2.60610 0.40387 -0.36759 2.64238 1.69356 -1.57965 -3.13694 1.04038 -1.06928 -0.01556 3.12677 1.36580 -2.86279 -0.79246 -2.92020 -0.86561 1.20472 1.59431 -1.57554 -0.34977 2.76357 2.99773 -1.19356 0.92317 0.95726 3.04915 -1.11729 -1.09064 1.00125 3.11799 2.98736 -0.13204 -0.01373 -3.13313 -3.02340 0.07389 -0.01779 3.07951 3.09255 -0.05135 -0.01990 3.11939 -3.09773 0.01075 0.01715 3.12563 0.03638 -3.11286 -3.12516 0.00878 -1.19724 2.16085 1.96628 -0.95881 0.02686 -3.13537 -3.06947 0.05148 0.01228 -3.13312 -3.12702 0.01077 -0.00670 3.12363 -3.11403 0.01629 -0.02789 3.13123 3.12147 -0.00260 -0.00456 3.11938 -3.12536 -0.00142 -0.00170 -3.13841 -3.13948 0.00700 -0.00112 3.13557 -3.13142 0.00528 -3.14139 -0.00751 -0.00056 3.13332 -3.14137 0.00251 0.00092 -3.13838 -0.00057 3.13878 -3.13457 0.00478 -0.00015 -3.14041 3.13908 -0.00117 0.00133 3.14095 -3.13800 0.00162 -0.00096 -3.14058 3.13929 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000042 0.009343 0.002014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.881436e-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 2 2 2 2 3 3 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 24 24 25 25 26 26 27 27 28 23 4 5 7 9 11 22 23 8 10 11 29 30 12 13 14 15 31 32 16 23 17 33 18 34 19 35 20 36 20 37 21 38 21 39 40 41 24 25 26 42 27 43 28 44 28 45 46 1.9142 1.6422 1.6358 2.1537 1.897 1.4708 1.4067 1.223 1.494 1.4295 1.534 1.1069 1.1115 1.4101 1.4025 1.4281 1.4264 1.1068 1.1076 1.4207 1.4988 1.4134 1.0947 1.4084 1.0944 1.4084 1.0949 1.4117 1.0946 1.4129 1.0943 1.4172 1.0955 1.4163 1.0952 1.0947 1.0956 1.4168 1.417 1.4147 1.0938 1.4086 1.0945 1.4121 1.0959 1.4172 1.0959 1.095 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0002|-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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 4 4 4 5 5 7 11 2 2 8 7 7 7 11 11 29 2 2 12 7 7 14 3 3 3 8 8 31 9 9 16 9 9 17 10 10 18 10 10 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19 3 3 24 1 1 6 22 22 26 22 22 27 24 24 28 25 25 28 26 26 27 2 2 2 2 2 2 3 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 5 7 9 7 9 9 22 8 10 10 11 29 30 29 30 30 12 13 13 14 15 15 8 31 32 31 32 32 16 23 23 17 33 33 18 34 34 19 35 35 20 36 36 20 37 37 21 38 38 21 39 39 17 40 40 19 41 41 24 25 25 6 12 12 26 42 42 27 43 43 28 44 44 28 45 45 27 46 46 120.0629 106.5168 106.0833 110.8676 105.2805 107.3279 117.6484 101.0377 106.2388 115.9924 109.516 107.3107 113.7314 108.6082 110.0962 107.4076 119.9843 116.5258 123.0325 124.5356 116.0345 119.4106 104.4908 110.7234 110.6723 111.9179 110.0904 108.906 117.5344 126.2401 116.2135 118.634 119.6155 121.7006 119.9081 120.2476 119.8441 120.2254 118.1954 121.5515 120.4182 119.0794 120.5009 119.7979 119.7361 120.4553 120.3595 119.7485 119.8916 120.1023 119.7833 120.1113 120.5415 119.3533 120.0976 119.9853 119.9251 120.0891 124.239 115.2423 120.5187 119.762 111.3723 127.7352 119.0798 121.2233 119.6954 119.6461 118.7615 121.5923 120.917 119.0461 120.0368 120.51 119.4129 120.0771 119.3283 120.3231 120.3484 -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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 9 9 4 4 5 5 7 7 22 22 22 11 11 2 2 2 10 10 10 2 2 8 8 7 7 7 29 29 29 30 30 30 2 2 13 13 2 2 12 12 7 7 15 15 7 7 14 14 9 9 23 23 9 9 16 16 9 9 33 33 10 10 34 34 10 10 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 3 3 25 25 3 3 24 24 22 22 42 42 22 22 43 43 24 24 44 44 25 25 45 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 8 8 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-0.9027 179.126 78.2748 -164.0103 -45.369 -167.3897 -49.6748 68.9665 91.2516 -90.357 -20.0858 158.3056 171.7817 -68.354 52.9149 54.8814 174.7457 -63.9854 -62.4621 57.4023 178.6712 171.1967 -7.493 -0.7684 -179.4581 -173.2528 4.2249 -1.0296 176.4481 177.2061 -2.9339 -1.1347 178.7253 -177.5031 0.6128 0.9758 179.0916 2.0773 -178.3514 -179.1006 0.4707 -68.6053 123.7409 112.6897 -54.9641 1.5299 -179.6542 -175.8928 2.9231 0.7018 -179.5201 -179.1588 0.6193 -0.3792 178.9787 -178.4306 0.9273 -1.6095 179.3983 178.8254 -0.1668 -0.2414 178.7433 -179.0486 -0.0639 -0.0982 -179.8244 -179.876 0.3979 -0.0652 179.6605 -179.421 0.3047 -180.0055 -0.4551 -0.0356 179.5148 -179.9728 0.1558 0.0547 -179.8167 -0.0324 179.8378 -179.5898 0.2804 -0.0061 -179.9338 179.8616 -0.0661 0.0801 179.9644 -179.7888 0.0954 -0.0606 -179.9448 179.8666 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 397.7469999999997 AuxInfo=1/0/N:21,28,18,19,26,27,20,17,14,15,24,25,16,13,8,11,10,22,12,9,23,1,7,6,4,5,3,2/E:(3,4)(5,6)(9,10)(11,12)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:46ClSOO1O1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s7;s2;s7;s3s8;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s3;s1s6s12;s22;s22;s24;s25;s26s27;s8;s8;s11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.769692 0.000000 2.824187 4.401354 0.000000 5.138021 1.438432 5.768634 0.000000 2.938708 1.449897 3.986929 2.512966 0.000000 2.603231 3.725969 5.242750 4.591650 2.891270 0.000000 4.181622 1.728731 3.611147 2.589270 2.545302 5.047230 0.000000 3.652532 2.734910 2.329989 3.850507 2.813009 5.177161 1.484651 0.000000 3.512402 1.739877 4.615496 2.607685 2.556730 3.386162 2.712400 3.592812 0.000000 5.500809 2.801164 4.592338 3.108902 3.892466 6.334493 1.429274 2.508430 3.522843 0.000000 3.290154 3.599567 1.456679 4.879432 3.679173 5.330812 2.502930 1.539936 3.754790 3.276941 0.000000 2.692459 2.726061 4.535225 3.741955 2.853819 2.417832 3.732124 4.191474 1.399098 4.737571 4.046109 0.000000 4.721950 2.722579 5.481004 3.120285 3.853817 4.631634 3.270920 4.363756 1.396428 3.529622 4.380155 2.417943 0.000000 6.495320 3.175130 5.936736 2.816684 4.466333 6.854095 2.464533 3.776803 3.914231 1.410251 4.639750 5.281430 3.653896 0.000000 6.085884 4.057989 4.580179 4.513902 5.004374 7.337960 2.464731 2.906191 4.524314 1.411500 3.225820 5.603127 4.382773 2.433624 0.000000 3.471257 4.030327 5.328643 4.921025 4.251048 3.203354 4.878096 5.315502 2.428802 5.699037 4.856638 1.399724 2.800583 6.205156 6.399649 0.000000 5.209667 4.025773 6.157678 4.462051 4.978231 5.087996 4.533598 5.453542 2.423440 4.739430 5.140661 2.793708 1.399927 4.889477 5.361404 2.425423 0.000000 7.770268 4.549800 6.992421 4.094098 5.858687 8.186547 3.736535 4.915267 5.096229 2.427544 5.627979 6.469662 4.552438 1.394345 2.793646 7.245818 5.594472 0.000000 7.438246 5.201741 5.898255 5.395598 6.277072 8.595698 3.739310 4.290804 5.579078 2.431242 4.548219 6.737384 5.156386 2.797116 1.395979 7.417289 6.014135 2.411097 0.000000 4.690289 4.538228 6.086811 5.208077 5.134974 4.504755 5.201937 5.856613 2.798355 5.694163 5.346205 2.419260 2.421654 6.036289 6.289628 1.400260 1.397314 6.865356 7.093538 0.000000 8.192535 5.412130 6.988837 5.237310 6.647451 8.979007 4.245115 5.135429 5.827399 2.816236 5.603089 7.121116 5.233920 2.430037 2.427912 7.800539 6.120943 1.398547 1.396716 7.357326 0.000000 2.900265 5.369745 1.380060 6.789354 4.922748 5.492943 4.755233 3.626990 5.200903 5.693318 2.429197 4.809938 5.998620 7.027535 5.584744 5.287106 6.392642 8.039870 6.830527 6.067271 7.966270 0.000000 1.768513 3.093052 4.267624 4.210206 2.450396 1.190202 4.175612 4.259345 2.547477 5.443871 4.239948 1.504917 3.817635 6.103398 6.335255 2.477332 4.297184 7.407514 7.601960 3.773578 8.079674 4.520122 0.000000 3.753702 5.989585 2.465109 7.374898 5.811267 6.210682 5.291339 4.376192 5.489147 5.996315 2.901154 5.102988 6.005370 7.309991 5.685771 5.260062 6.144333 8.171825 6.776678 5.789330 7.949212 1.399522 5.149450 0.000000 2.976312 6.109024 2.324246 7.533726 5.356136 5.486358 5.741477 4.558785 6.013673 6.832281 3.645469 5.396557 6.980571 8.131080 6.849494 5.867822 7.356754 9.230498 8.138025 6.851165 9.245438 1.410113 4.735758 2.459739 0.000000 4.490675 7.189614 3.703451 8.588213 6.925982 6.852054 6.634571 5.740463 6.522905 7.357310 4.288834 5.919815 7.012002 8.642773 7.037457 5.823870 6.936817 9.489214 8.073271 6.360877 9.244815 2.400530 5.886075 1.400474 2.809558 0.000000 3.873045 7.283272 3.607920 8.717951 6.549699 6.211951 6.988145 5.872841 6.961004 8.037863 4.811639 6.169846 7.849191 9.331953 7.988248 6.371161 8.014762 10.396241 9.224131 7.327856 10.359247 2.405160 5.531916 2.816395 1.390846 2.425058 0.000000 4.546565 7.764218 4.148064 9.195904 7.251098 6.857697 7.377049 6.373956 7.189842 8.270825 5.074410 6.407780 7.866745 9.563517 8.074404 6.353121 7.828582 10.516702 9.200664 7.106042 10.363891 2.773863 6.060711 2.431538 2.427015 1.395532 1.404028 0.000000 4.631477 3.593548 2.822841 4.479160 3.686809 6.201573 2.143862 1.112729 4.617044 2.687676 2.197055 5.296510 5.271745 3.931933 2.773817 6.412788 6.393417 4.899095 4.038387 6.890894 4.956906 4.167445 5.334480 4.918584 5.074064 6.293234 6.406942 6.930845 0.000000 3.103369 2.735895 2.304140 3.911295 2.227504 4.545259 2.150884 1.127918 3.754856 3.416788 2.174779 4.106713 4.802996 4.520840 4.001404 5.338767 5.893153 5.766963 5.374654 6.115821 6.135387 3.587617 3.783553 4.614447 4.194833 5.880876 5.556432 6.277823 1.782437 0.000000 2.935376 3.349988 2.103982 4.662510 3.580253 4.800356 2.625242 2.216557 3.009243 3.406791 1.103435 3.186363 3.554686 4.635358 3.518100 3.836612 4.149736 5.638139 4.775767 4.269204 5.707377 2.619194 3.634545 2.785643 3.838426 4.074137 4.841591 4.941298 3.103030 2.749659 0.000000 4.317415 4.451788 2.083015 5.608736 4.700768 6.407800 3.084756 2.218433 4.564738 3.419697 1.102948 4.959650 4.935719 4.813814 2.894540 5.630607 5.611676 5.573664 4.054040 5.925282 5.275559 2.822388 5.292983 2.939014 4.149617 4.317269 5.200803 5.273518 2.423378 3.056897 1.811886 0.000000 5.538467 2.879270 5.924344 2.895925 4.236851 5.491530 3.151371 4.452995 2.168879 2.994998 4.674189 3.415776 1.096295 2.798373 3.880347 3.896815 2.160639 3.549782 4.450908 3.411238 4.315719 6.597975 4.712193 6.613403 7.664864 7.715080 8.617454 8.643718 5.194979 5.034445 4.022034 5.087089 0.000000 6.479687 2.824856 6.338655 2.014800 4.114541 6.433320 2.728636 4.141537 3.725245 2.195080 5.151370 5.094372 3.592617 1.097157 3.441169 6.091803 4.899452 2.145090 3.892782 6.005533 3.409539 7.442234 5.842612 7.835996 8.430882 9.144769 9.646434 9.970374 4.418358 4.654893 5.074261 5.518899 2.783850 0.000000 5.701689 4.391271 3.808962 5.122705 5.094129 7.306560 2.715090 2.586874 4.776352 2.183074 2.545986 5.645508 4.802051 3.429313 1.087215 6.405271 5.675316 3.880548 2.142902 6.413443 3.401947 4.752732 6.245075 4.827317 6.041032 6.177929 7.147601 7.210842 2.378548 3.703770 3.034341 1.959048 4.517231 4.359163 0.000000 3.510837 4.893947 5.660029 5.841407 4.857532 3.187256 5.759596 6.010412 3.419868 6.674890 5.438825 2.167949 3.892608 7.250827 7.328545 1.092028 3.414297 8.315854 8.388765 2.164188 8.840690 5.394959 2.666382 5.354801 5.757044 5.678963 6.056680 6.021060 7.113808 5.907740 4.450107 6.232711 4.988825 7.127927 7.232606 0.000000 6.258299 4.883910 6.998105 5.139645 5.958292 6.159265 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8.847517 2.526810 2.304740 4.671201 4.752359 3.838617 0.000000 2.913895 3.615235 6.123651 4.808341 4.476482 5.069648 2.590970 4.028010 3.253897 2.170122 4.816447 3.514888 3.825391 3.446124 1.094933 4.280902 4.511949 3.925394 2.190097 4.708887 3.450057 7.206426 3.875412 7.343279 8.437288 8.678963 9.612030 9.728530 4.269962 4.711571 5.081186 4.555520 4.217193 4.351215 0.000000 3.970517 5.041716 9.248985 6.134510 5.059182 2.882050 6.156445 7.480634 3.413776 6.207405 7.813284 2.174476 3.927176 7.255395 5.526613 1.094640 3.446148 7.664180 6.060431 2.181679 7.129856 10.036587 2.643416 9.705762 11.406308 10.832012 12.364934 12.112233 8.263877 7.759616 7.331853 7.751653 5.019632 7.938209 4.916646 0.000000 6.420756 4.989705 9.283278 4.983359 6.123332 6.235596 5.991309 7.090290 3.415506 5.308665 8.122609 3.943508 2.174776 5.484881 4.972617 3.445357 1.094303 5.364674 4.840451 2.182014 5.045099 10.455933 5.439156 10.704937 11.581713 12.037675 12.813928 13.032114 7.690118 6.894724 7.877356 8.488621 2.531963 6.068581 5.268575 4.352283 0.000000 7.648670 5.678953 7.016258 5.291381 7.260186 9.175022 4.693049 4.980879 5.822282 3.448044 6.510747 7.012338 5.207099 2.171407 3.926486 7.595105 5.961714 1.095505 3.445481 7.126228 2.180858 8.420006 7.995947 9.317572 9.083071 10.695669 10.489148 11.233960 4.665682 4.794492 7.054319 6.916692 4.475396 2.496658 5.020884 8.598592 5.884291 0.000000 5.209331 5.551299 8.112280 6.295410 6.725140 7.056502 4.592801 5.858974 4.732422 3.449171 6.976296 5.094880 4.557519 3.932069 2.171522 5.270785 4.724055 3.446797 1.095171 5.080973 2.182091 9.330204 5.883143 9.661601 10.428277 11.023614 11.692289 11.971972 5.823867 6.332346 7.355853 6.813565 4.791184 5.026423 2.525490 5.914621 5.025226 4.351039 0.000000 5.832163 5.769747 10.252450 6.340653 6.377234 5.148220 6.868461 8.178552 3.882570 6.454088 8.904904 3.444661 3.438425 7.095776 5.757299 2.169429 2.178550 7.121527 5.793941 1.094738 6.507648 11.258410 4.648354 11.201594 12.535592 12.445601 13.646283 13.614104 8.867034 8.233749 8.532987 9.036673 4.358918 7.810711 5.569259 2.503932 2.516557 7.860244 5.612309 0.000000 7.222764 6.356064 8.457975 6.484763 7.845489 8.893789 5.358210 6.208126 5.839205 3.932419 7.626846 6.665976 5.202949 3.441714 3.439874 6.897043 5.477980 2.181283 2.182194 6.343864 1.095584 9.817089 7.689240 10.471240 10.686811 11.869457 12.054099 12.605382 5.965666 6.357047 8.124031 7.737911 4.911001 4.342413 4.358874 7.745388 5.366352 2.509740 2.514975 6.858273 0.000000 5.419701 5.052029 2.784641 5.835048 4.162198 6.357773 4.734939 4.109081 6.659542 6.138514 2.581094 6.897647 7.827545 6.982652 6.932372 8.292654 9.071212 8.347755 8.307493 9.269461 8.937973 2.193298 6.085970 1.093843 3.457924 2.175144 3.927010 3.444820 4.625732 4.634436 2.329551 2.386975 7.885469 6.734133 6.598020 8.713095 9.995968 9.078915 9.008036 10.317837 10.023705 0.000000 8.741385 6.987913 2.562735 6.847332 6.974413 9.974428 6.162254 4.722184 8.841961 7.105777 4.030460 9.662389 9.517705 7.119266 8.349858 11.056395 10.924562 8.344766 9.413973 11.620132 9.415092 2.167589 9.398102 3.441627 1.094514 3.918315 2.190309 3.454640 4.556794 4.687692 4.523467 4.511997 9.066398 6.361321 8.568880 11.778979 11.559351 8.601979 10.370226 12.712899 10.373927 4.350344 0.000000 7.542541 7.433868 4.657046 8.099919 6.358507 8.175641 7.215805 6.482366 9.019496 8.608040 4.954058 9.138420 10.216598 9.396723 9.389431 10.492876 11.435341 10.763448 10.758584 11.553714 11.387325 3.430594 8.161006 2.169777 3.919911 1.095877 3.437884 2.178134 6.872750 6.907324 4.709741 4.745463 10.282434 9.064103 9.006794 10.794383 12.377899 11.443966 11.430107 12.575295 12.466194 2.488706 5.014112 0.000000 10.212450 8.886274 4.552275 8.880676 8.488453 11.235605 8.248190 6.913392 10.754637 9.349310 5.864287 11.390998 11.586766 9.527368 10.505662 12.810070 12.978671 10.790523 11.661409 13.534921 11.794281 3.433577 10.874989 3.929102 2.168224 3.437330 1.095856 2.183112 6.854126 6.969850 6.120302 6.118251 11.239039 8.819780 10.560455 13.410891 13.696445 11.099533 12.558293 14.626905 12.778699 5.022860 2.520258 4.347483 0.000000 9.724281 9.070793 5.327441 9.399927 8.246626 10.484251 8.671153 7.600963 10.832571 9.967379 6.214891 11.175625 11.886013 10.476149 10.941425 12.573455 13.201682 11.821161 12.235211 13.510044 12.641359 3.924056 10.365092 3.450686 3.445534 2.180499 2.185337 1.095030 7.768285 7.847515 6.196023 6.211416 11.757208 9.940556 10.745656 12.991555 14.054951 12.325112 13.015567 14.570622 13.689170 4.346331 4.363106 2.513528 2.519668 0.000000 0.2403623 0.0908186 0.0758505 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= 318 318 318 318 318 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114166 LenC2= 18056 LenP2D= 53688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.01D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 307 307 307 308 308 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2022.04816949863 -2021.58067926200 0.467490236624 -2022.52898519173 -0.948305929724 -2022.50875309719 0.020232094541 -2022.71339556623 -0.204642469040 -2022.84020520756 -0.126809641336 -2022.84218302855 -0.001977820993 -2022.84398351986 -0.001800491302 -2022.84406338459 -0.000079864734 -2022.84406704531 -0.000003660723 -2022.84418302437 -0.000115979056 -2022.84419271278 -0.000009688406 -2022.84418762009 0.000005092686 -2022.84419358268 -0.000005962591 -2022.84419379512 -0.000000212443 -2022.84419379853 -0.000000003411 -2022.84419379922 -0.000000000686 -2022.84419379915 0.000000000065 -2022.84419379931 -0.000000000156 -2022.84419380 19 2.017402754618e+03 -1.093895049135e+04 3.806136266695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.17110024e-01 -1.24175299e+00 2.69236551e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033990903 0.007212571 -0.000718186 0.063657005 -0.043671280 0.090731720 0.000459511 -0.008728961 -0.005889417 -0.168399718 -0.071777738 -0.056967870 0.073396875 0.124395369 -0.097033636 -0.037312209 0.052274560 -0.029514316 0.043175017 -0.034866868 -0.008863391 -0.004163666 0.004062491 -0.005156690 -0.007942368 0.018525088 0.052438268 -0.006429507 0.014287550 -0.001642803 0.008432189 0.002840106 -0.011171114 0.005454008 0.008880726 -0.010732355 -0.006912880 -0.015654080 0.000185381 -0.013978583 0.001053037 -0.006244425 0.006460803 0.004078672 -0.000993407 -0.000787847 0.005167949 0.005870400 -0.003905431 -0.008339522 0.004173864 -0.007888716 -0.005316233 0.001256761 0.007046858 -0.006263149 0.002927835 0.001158180 0.007276232 0.010003884 -0.002791886 -0.010111163 0.003630161 0.008716211 0.001769356 -0.009402961 -0.001032864 -0.037492126 0.027490531 -0.001051793 -0.001454346 0.000224435 0.004674827 -0.001648265 0.000830930 0.000757512 -0.002215633 0.010821748 0.005425446 0.010138275 -0.003306173 0.005786493 0.007231443 0.004909039 -0.006117646 0.000861103 0.003754035 -0.002517187 -0.010090588 0.012275547 -0.003387037 -0.001307520 0.000962427 -0.001543679 -0.002798122 0.003600848 -0.000062911 0.000821727 -0.000644354 0.005393660 -0.001331885 0.001980575 0.002130501 0.001162973 0.000427532 0.000620904 0.001585184 -0.001163316 -0.000989154 -0.001823998 0.001170446 -0.003047571 -0.000940204 -0.000846104 0.003065081 -0.001797567 0.001351769 -0.000179992 0.000844425 0.001656424 -0.000895080 -0.005407212 0.001832456 -0.003179678 -0.006550515 0.002618677 -0.000485902 -0.000703072 -0.003168629 0.000788875 -0.000825568 0.004218171 0.001282610 0.003240115 -0.001465892 0.003129836 0.003406663 0.003581177 0.168399718 0.026803598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2022.95096151768 -2022.95119130177 -0.000229784093 -2022.95107526775 0.000116034023 -2022.95119402236 -0.000118754611 -2022.95120337588 -0.000009353522 -2022.95138308766 -0.000179711775 -2022.95139164885 -0.000008561191 -2022.95136959929 0.000022049559 -2022.95139249274 -0.000022893445 -2022.95139372855 -0.000001235816 -2022.95139374164 -0.000000013084 -2022.95139374453 -0.000000002899 -2022.95139374557 -0.000000001034 -2022.95139374579 -0.000000000225 -2022.95139374587 -0.000000000072 -2022.95139375 15 2.014853945887e+03 -1.049427097750e+04 3.586282684722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 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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22.741012 22.749789 22.777815 31.533088 41.401637 41.436415 41.470972 41.569764 191.652941 217.617833 137.016902 121.097598 29.115843 29.116165 29.118589 29.119113 22.047776 15.956272 15.952808 15.953595 15.955542 15.954693 15.954163 15.957266 15.955575 15.955852 15.957557 15.955966 15.956055 15.954669 15.955236 15.955658 15.954199 15.956043 15.956371 15.954935 15.954798 15.956284 21.398369 18.404992 20.480909 20.496212 20.497337 17.466767 17.471969 17.476901 2.722533 2.587813 2.523672 2.838868 1.835513 1.569158 1.542923 2.514626 1.540522 1.845356 1.999728 1.606738 1.619793 1.743259 1.635016 2.247396 1.835149 1.813164 1.536493 1.734603 1.526446 1.525139 1.644563 1.593710 1.518059 1.375490 1.395821 1.270168 1.367818 1.531895 1.805284 1.363889 1.561674 1.553385 1.329451 1.644148 1.778640 1.479558 1.605233 1.710547 2.024930 1.231490 1.934975 1.288942 1.258308 1.503316 1.233962 1.372673 1.426720 1.439059 1.193752 1.435383 1.405355 1.069122 1.477873 1.545500 1.749548 1.907692 1.850243 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57.391365 57.394813 57.388508 57.392228 57.399015 57.396427 57.395358 57.385687 57.381856 57.381368 80.065221 105.856261 105.851880 105.844037 105.841663 495.411731 561.820822 2.014853945887D+03 PT53606.100S 2018-04-10T03:31:27.000+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 Cl S O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.026202 1.137055 -0.269252 -0.519428 -0.536220 -0.042398 -0.569033 -0.455261 -0.187733 0.476446 -0.290888 0.359046 -0.193416 -0.380248 -0.323484 -0.303592 -0.236974 -0.242325 -0.254193 -0.213846 -0.253289 0.376971 -0.222251 -0.374768 -0.390395 -0.216230 -0.197271 -0.262516 0.259630 0.314325 0.236978 0.218459 0.289537 0.322874 0.230525 0.269783 0.251400 0.234878 0.231001 0.249613 0.236566 0.248698 0.275417 0.225724 0.232486 0.231396 0.00000 -18.78105 -14.05608 -10.06808 -9.98893 -9.98470 -9.96634 -9.96017 -9.95814 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5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74387 1.22397 0.97497 1.01076 1.09085 0.92382 1.79245 1.79602 1.79812 0.22870 0.22798 0.22816 0.78458 0.83450 0.85810 0.79498 0.85451 0.91393 0.74113 1.22721 0.97972 1.00335 1.15476 0.63662 1.79689 1.79716 1.79511 0.21021 0.20960 0.20889 0.68610 0.69310 0.68098 0.55728 0.45753 0.31135 1.13232 0.85937 0.94234 0.90955 1.03901 1.19963 1.19400 0.23119 0.39556 0.37892 1.13288 0.85890 0.98144 1.01617 1.19867 1.20561 0.84549 0.48684 0.49253 0.29770 1.13287 0.85888 0.98226 1.02080 1.18561 0.91400 1.15294 0.47028 0.32922 0.44969 1.13261 0.85902 0.99082 0.85364 1.17581 1.07285 1.10431 0.37038 0.18214 0.32838 1.16004 0.82997 0.88288 0.92310 0.84312 0.85940 1.10679 0.14415 0.17967 0.31577 1.17429 0.81409 0.73050 0.67889 0.83169 0.93187 0.88344 0.09441 0.16230 0.16929 1.17445 0.81373 0.74541 0.64790 0.81009 0.86137 0.89178 0.04896 0.18077 0.04191 1.17439 0.81403 0.76348 0.35966 0.83273 0.81536 0.92640 0.10206 0.01001 -0.07977 1.17438 0.81407 0.74300 0.65534 0.78288 0.95339 0.85618 0.08055 0.14303 0.12165 1.17433 0.81389 0.75800 0.39620 0.89579 0.83523 0.87833 -0.12475 0.08465 -0.17377 1.17439 0.81401 0.75953 0.53200 0.89436 0.79099 0.92572 -0.06499 0.15633 0.19469 1.17439 0.81403 0.75541 0.54268 0.81449 0.87591 0.91971 0.17025 0.05115 0.16096 1.17443 0.81396 0.75984 0.55212 0.79334 0.88047 0.92359 0.15019 0.10075 0.17175 1.17441 0.81402 0.75769 0.55540 0.87930 0.81591 0.90818 0.01403 0.21342 0.19988 1.17443 0.81412 0.75896 0.54193 0.91192 0.80569 0.88202 0.08086 0.19733 0.05895 1.17441 0.81410 0.75476 0.54709 0.80415 0.87805 0.92293 0.14674 0.10636 0.08402 1.17441 0.81414 0.75604 0.52887 0.81219 0.87194 0.92250 0.19037 0.04948 0.09543 1.17443 0.81414 0.76007 0.52864 0.93124 0.79287 0.87597 0.13723 0.15203 0.04057 1.17444 0.81414 0.75900 0.54445 0.80444 0.88841 0.89929 0.19986 0.16454 -0.01680 1.17448 0.81406 0.77889 0.28804 0.80757 0.81485 0.90476 -0.02988 0.06641 0.00707 1.17477 0.81369 0.78670 0.62069 0.78473 0.84674 0.76673 0.11165 0.08794 0.16506 1.17432 0.81418 0.74838 0.52532 0.90847 0.85690 0.87197 0.13378 0.11568 0.19492 1.17435 0.81413 0.74993 0.54361 0.87626 0.87934 0.87139 0.08592 0.19132 0.19410 1.17442 0.81412 0.75485 0.53512 0.87356 0.85881 0.86713 0.02771 0.17443 0.14495 1.17443 0.81417 0.75728 0.51221 0.88865 0.84636 0.86503 0.12779 0.06864 0.14336 1.17439 0.81421 0.75254 0.52616 0.89381 0.86279 0.85490 0.14866 0.15179 0.07728 0.50602 0.22468 0.50381 0.23194 0.51034 0.23221 0.51164 0.26530 0.50512 0.20113 0.51433 0.22422 0.50888 0.20993 0.51107 0.21720 0.51290 0.23666 0.51452 0.24972 0.51474 0.24673 0.51301 0.23889 0.51474 0.24753 0.51581 0.22414 0.51233 0.24130 0.51603 0.25936 0.51621 0.25862 0.51589 0.25779 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 Cl S O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.080281 0.852995 -0.281875 -0.516218 -0.496555 -0.069962 -0.244883 -0.470759 -0.216386 0.281649 -0.324466 0.462089 -0.177032 -0.278992 -0.320440 -0.332227 -0.226217 -0.232608 -0.215380 -0.207183 -0.231778 0.373737 -0.158697 -0.343919 -0.380358 -0.225101 -0.197937 -0.256513 0.269303 0.264251 0.257449 0.223065 0.293757 0.261451 0.281193 0.271731 0.250436 0.235760 0.238529 0.248109 0.237734 0.260057 0.246371 0.224610 0.225172 0.226320 0.00000 -2.28188035e+00 -2.61337321e+00 2.66841839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8000 -6.6425 0.6782 8.8444 -144.4775 -172.2670 -180.4975 15.8586 -11.0864 2.0020 21.2698 -6.5197 -14.7501 15.8586 -11.0864 2.0020 -189.3559 -62.3231 -209.5842 -24.6409 16.2196 -32.1512 -29.5332 -29.2476 -87.5295 12.8500 -10601.9333 -4271.9574 -3057.4031 -1011.6973 955.4590 -1114.6526 -116.1479 1403.3728 -161.6682 -2539.5146 -2234.6340 -1275.2547 -6.4954 589.2540 -472.7298 0 -2022.9513937 6.971E-9 5.853E-5 15.8136002,-4.8472326,-10.9663676,11.7904564,-8.2424662,1.4884446 C01[X(C21H18Cl1N1O4S1)] -2.2818804 -2.6133732 0.2668418 @ 0.000136400 -0.000047453 0.000103619 -0.000055428 -0.000278863 -0.000232268 -0.000020164 -0.000020897 0.000029274 -0.000019746 0.000075759 0.000054364 0.000064609 0.000221983 0.000103912 -0.000018683 0.000064103 0.000064169 -0.000125144 0.000117328 0.000106246 0.000026072 0.000105132 0.000094007 0.000094157 0.000008604 -0.000011372 0.000050478 -0.000127120 -0.000102111 0.000025182 -0.000015958 -0.000042129 0.000025466 0.000097719 -0.000041793 0.000027328 -0.000005365 0.000027047 -0.000001799 -0.000051811 -0.000037675 -0.000053211 -0.000086716 0.000024357 0.000007006 0.000023553 0.000001308 -0.000040365 0.000005659 0.000020657 -0.000025128 -0.000016556 0.000067700 0.000034221 0.000066281 0.000056935 -0.000011544 -0.000007327 -0.000022481 0.000013566 0.000005206 -0.000060718 0.000017248 -0.000029342 -0.000040350 -0.000157973 -0.000073148 -0.000160039 0.000013887 0.000040188 0.000009269 -0.000012450 0.000006958 0.000011572 -0.000003116 -0.000005806 -0.000006538 -0.000000627 -0.000006306 -0.000001412 -0.000013002 -0.000000992 0.000001206 0.000014198 -0.000032819 0.000008961 -0.000044551 -0.000004338 -0.000002377 0.000024486 -0.000013507 -0.000017991 -0.000002408 0.000007596 -0.000022408 -0.000008484 -0.000004300 -0.000012971 -0.000008655 -0.000023557 0.000026102 0.000020540 0.000021090 -0.000006248 0.000006157 0.000007281 -0.000004639 -0.000000319 -0.000009083 0.000008411 0.000002802 -0.000005757 0.000011826 -0.000006441 -0.000008820 -0.000002511 -0.000000087 0.000013134 -0.000007335 0.000000510 -0.000003248 0.000016256 0.000020894 0.000004891 -0.000000812 0.000000768 -0.000009927 0.000002712 0.000001823 0.000003500 -0.000008161 0.000001763 -0.000004364 0.000001228 -0.000000236 -0.000002585 -0.000006794 397.7469999999997 AuxInfo=1/0/N:21,28,18,19,26,27,14,15,24,25,8,11,10,22,7,3;20,17,16,13,12,9,23,1,6,4,5,2/E:(3,4)(5,6)(7,8)(9,10);(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.3/rA:46ClS3OO1O1O1N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s7;s2;s7;s3s8;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s3;s1s6s12;s22;s22;s24;s25;s26s27;s8;s8;s11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000292538 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H18ClNO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.7469999999997 0 1 AuxInfo=1/0/N:21,28,18,19,26,27,14,15,24,25,8,11,10,22,7,3;20,17,16,13,12,9,23,1,6,4,5,2/E:(3,4)(5,6)(7,8)(9,10);(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.3/rA:46ClS3OO1O1O1N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s7;s2;s7;s3s8;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s3;s1s6s12;s22;s22;s24;s25;s26s27;s8;s8;s11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24465.inp" -scrdir="/scratch/" chk=000292538-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 000292538 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 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000473 0.000092 0.079826 0.024842 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.339926e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2870.1829283246 332 768 332 108 108 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.7469999999997 AuxInfo=1/0/N:21,28,18,19,26,27,14,15,24,25,8,11,10,22,7,3;20,17,16,13,12,9,23,1,6,4,5,2/E:(3,4)(5,6)(7,8)(9,10);(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.3/rA:46ClS3OO1O1O1N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s7;s2;s7;s3s8;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s3;s1s6s12;s22;s22;s24;s25;s26s27;s8;s8;s11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.687723 0.000000 6.224066 4.576334 0.000000 5.323778 1.642174 4.773866 0.000000 3.349202 1.635824 4.597752 2.839730 0.000000 2.735679 4.164114 7.543119 5.532164 3.275008 0.000000 3.675157 2.153706 3.707540 3.057150 3.134370 5.377691 0.000000 4.859874 2.846524 2.376044 3.192777 3.593304 6.387569 1.494039 0.000000 3.488927 1.896952 6.389582 2.832165 2.812462 3.597589 3.266576 4.424816 0.000000 4.323024 2.898921 4.829365 3.466135 4.235099 6.084552 1.429489 2.479425 3.355967 0.000000 4.775336 3.341787 1.470815 3.932282 3.348269 6.164215 2.473175 1.534001 5.073519 3.781540 0.000000 2.828699 2.874086 7.145951 4.079494 3.095890 2.446565 4.104897 5.355290 1.410089 4.329303 5.736324 0.000000 4.752460 2.818138 7.179704 3.048103 4.033381 4.822588 3.982873 5.058740 1.402529 3.614668 5.984887 2.472160 0.000000 5.736204 3.720113 5.164816 3.657378 5.216187 7.322765 2.529325 2.931605 4.226364 1.428077 4.446087 5.402027 4.071674 0.000000 3.890294 3.607701 6.007318 4.466503 4.792129 5.842190 2.422406 3.740400 3.364971 1.426422 4.830896 4.001100 3.599099 2.464695 0.000000 3.811753 4.179395 8.542532 5.164744 4.465606 3.067443 5.349926 6.661327 2.420531 5.316871 7.135407 1.420710 2.832689 6.278647 4.738121 0.000000 5.374357 4.143582 8.563169 4.410688 5.161458 5.161147 5.243491 6.416213 2.421742 4.737419 7.327283 2.849207 1.413430 5.168735 4.379854 2.452815 0.000000 6.579640 4.874852 6.512515 4.757162 6.425305 8.191810 3.794343 4.319761 4.949212 2.455369 5.825366 6.067757 4.479292 1.408430 2.830990 6.690485 5.281010 0.000000 5.061019 4.790364 7.198013 5.401265 6.087879 6.906270 3.726592 4.904451 4.240464 2.457870 6.124714 4.868132 4.055583 2.836925 1.408449 5.277872 4.514050 2.453701 0.000000 4.981635 4.676366 9.161161 5.298429 5.329728 4.435697 5.814551 7.104570 2.787871 5.476631 7.819251 2.458084 2.445183 6.171051 4.888574 1.411686 1.412907 6.340091 5.105032 0.000000 6.301701 5.324649 7.417766 5.526983 6.801686 8.013396 4.263031 5.139973 4.958322 2.836863 6.546189 5.841225 4.473661 2.451513 2.447548 6.246670 4.973112 1.417224 1.416277 5.849094 0.000000 6.856867 5.578977 1.406725 5.855407 5.230764 8.013040 4.909631 3.707719 7.402874 6.129537 2.462198 8.006531 8.311839 6.556421 7.222691 9.425378 9.678466 7.906483 8.466585 10.169554 8.770172 0.000000 1.914187 3.278263 6.885760 4.748944 2.777667 1.222980 4.314655 5.459176 2.594902 4.909413 5.449771 1.498791 3.879977 6.163490 4.622162 2.479099 4.345129 6.996356 5.691969 3.793355 6.798145 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9.699367 7.605129 6.510882 9.838798 8.888925 5.142168 10.239264 10.864711 9.381968 9.887851 11.648149 12.194288 10.728025 11.172857 12.544351 11.557493 2.829027 9.497022 2.459377 2.453472 1.412123 1.417190 0.000000 5.491690 3.857286 2.548669 4.121959 4.662576 7.302082 2.107506 1.106913 5.265284 2.648067 2.159181 6.196192 5.780913 2.834072 3.862887 7.444616 7.089903 4.089978 4.859497 7.821964 4.954189 3.894357 6.322491 4.750328 4.738418 6.103413 6.091113 6.681277 0.000000 5.600407 2.832217 2.638039 2.573767 3.744265 6.769636 2.191816 1.111452 4.485297 2.888157 2.181773 5.594937 4.917702 2.926546 4.272895 6.860743 6.318507 4.305306 5.310528 7.160816 5.326809 3.976356 5.878609 4.795732 4.849594 6.156450 6.195171 6.761208 1.787933 0.000000 4.557032 2.903639 2.130853 3.539986 2.510982 5.474753 2.820447 2.201326 4.695434 4.206351 1.106844 5.273516 5.705275 4.950202 5.193830 6.691284 7.031531 6.345508 6.537795 7.446989 7.030990 2.765529 4.903673 2.841207 4.089804 4.195522 5.116324 5.168904 3.097089 2.532496 0.000000 4.303954 3.839138 2.130796 4.746697 3.684172 6.026810 2.669055 2.178811 5.350107 3.960437 1.107605 5.801951 6.374618 4.837821 4.756038 7.179349 7.634683 6.137289 6.075615 7.978183 6.668939 2.775884 5.323086 2.873296 4.087638 4.222905 5.119186 5.183529 2.523422 3.100920 1.801762 0.000000 5.475608 2.890075 6.873949 2.568927 4.333004 5.710317 3.903745 4.747144 2.163978 3.415785 5.834283 3.450309 1.094666 3.502980 3.727805 3.925605 2.195942 3.900772 4.102199 3.448050 4.183280 8.080645 4.756499 8.470310 9.135653 9.823639 10.394767 10.713896 5.406417 4.412514 5.635421 6.367528 0.000000 6.328953 3.822347 4.622163 3.397156 5.263761 7.758579 2.799942 2.641232 4.697985 2.193563 4.158307 5.962978 4.566671 1.094407 3.459522 6.936595 5.775918 2.171527 3.931266 6.850034 3.441429 6.027100 6.665996 6.926742 6.749777 8.300164 8.150284 8.847517 2.526811 2.304740 4.671200 4.752359 3.838617 0.000000 2.913896 3.615235 6.123651 4.808341 4.476482 5.069648 2.590970 4.028010 3.253898 2.170122 4.816446 3.514889 3.825391 3.446123 1.094933 4.280902 4.511949 3.925393 2.190096 4.708887 3.450057 7.206427 3.875413 7.343279 8.437288 8.678963 9.612030 9.728530 4.269962 4.711572 5.081186 4.555520 4.217193 4.351215 0.000000 3.970517 5.041717 9.248985 6.134510 5.059183 2.882050 6.156446 7.480634 3.413776 6.207405 7.813284 2.174476 3.927176 7.255394 5.526614 1.094641 3.446148 7.664180 6.060431 2.181680 7.129856 10.036587 2.643417 9.705761 11.406308 10.832013 12.364934 12.112233 8.263877 7.759617 7.331854 7.751653 5.019633 7.938209 4.916647 0.000000 6.420756 4.989705 9.283279 4.983359 6.123333 6.235596 5.991309 7.090290 3.415506 5.308666 8.122609 3.943507 2.174777 5.484881 4.972618 3.445357 1.094303 5.364675 4.840451 2.182013 5.045100 10.455934 5.439156 10.704936 11.581713 12.037676 12.813928 13.032115 7.690119 6.894724 7.877356 8.488621 2.531963 6.068582 5.268576 4.352283 0.000000 7.648671 5.678953 7.016258 5.291381 7.260186 9.175022 4.693050 4.980879 5.822282 3.448044 6.510747 7.012338 5.207099 2.171407 3.926486 7.595105 5.961714 1.095506 3.445481 7.126227 2.180859 8.420007 7.995948 9.317571 9.083070 10.695669 10.489147 11.233960 4.665683 4.794492 7.054318 6.916693 4.475396 2.496658 5.020884 8.598592 5.884291 0.000000 5.209331 5.551299 8.112280 6.295410 6.725140 7.056502 4.592801 5.858974 4.732422 3.449171 6.976295 5.094880 4.557519 3.932069 2.171521 5.270785 4.724055 3.446796 1.095171 5.080973 2.182090 9.330204 5.883143 9.661600 10.428276 11.023614 11.692289 11.971972 5.823867 6.332346 7.355852 6.813565 4.791184 5.026423 2.525490 5.914621 5.025227 4.351039 0.000000 5.832163 5.769747 10.252450 6.340653 6.377235 5.148219 6.868460 8.178552 3.882570 6.454088 8.904904 3.444661 3.438425 7.095775 5.757299 2.169429 2.178550 7.121527 5.793941 1.094738 6.507647 11.258410 4.648355 11.201594 12.535591 12.445601 13.646283 13.614104 8.867034 8.233749 8.532986 9.036673 4.358918 7.810711 5.569259 2.503932 2.516557 7.860244 5.612309 0.000000 7.222765 6.356064 8.457975 6.484763 7.845489 8.893789 5.358210 6.208127 5.839205 3.932420 7.626846 6.665976 5.202950 3.441714 3.439874 6.897044 5.477979 2.181283 2.182194 6.343864 1.095584 9.817090 7.689241 10.471240 10.686811 11.869458 12.054099 12.605383 5.965667 6.357048 8.124031 7.737911 4.911001 4.342413 4.358874 7.745388 5.366352 2.509740 2.514975 6.858273 0.000000 5.419701 5.052029 2.784640 5.835047 4.162197 6.357774 4.734939 4.109080 6.659542 6.138513 2.581094 6.897647 7.827545 6.982651 6.932372 8.292654 9.071211 8.347755 8.307492 9.269461 8.937973 2.193297 6.085970 1.093843 3.457924 2.175144 3.927010 3.444820 4.625731 4.634436 2.329551 2.386975 7.885469 6.734133 6.598020 8.713095 9.995968 9.078915 9.008035 10.317837 10.023705 0.000000 8.741385 6.987912 2.562735 6.847332 6.974412 9.974428 6.162254 4.722184 8.841961 7.105776 4.030460 9.662389 9.517705 7.119266 8.349858 11.056395 10.924561 8.344766 9.413973 11.620132 9.415093 2.167589 9.398102 3.441627 1.094514 3.918315 2.190308 3.454640 4.556794 4.687692 4.523467 4.511997 9.066398 6.361322 8.568880 11.778979 11.559351 8.601979 10.370226 12.712899 10.373928 4.350344 0.000000 7.542541 7.433869 4.657046 8.099920 6.358507 8.175641 7.215805 6.482366 9.019497 8.608040 4.954059 9.138421 10.216598 9.396723 9.389431 10.492876 11.435341 10.763448 10.758584 11.553714 11.387325 3.430595 8.161006 2.169778 3.919911 1.095877 3.437885 2.178135 6.872749 6.907324 4.709742 4.745463 10.282434 9.064103 9.006794 10.794384 12.377900 11.443966 11.430107 12.575295 12.466194 2.488707 5.014112 0.000000 10.212450 8.886274 4.552275 8.880676 8.488452 11.235605 8.248190 6.913391 10.754638 9.349310 5.864288 11.390998 11.586766 9.527368 10.505662 12.810070 12.978671 10.790523 11.661409 13.534922 11.794281 3.433577 10.874989 3.929103 2.168225 3.437330 1.095856 2.183112 6.854125 6.969850 6.120302 6.118251 11.239039 8.819780 10.560455 13.410891 13.696446 11.099533 12.558293 14.626905 12.778699 5.022860 2.520258 4.347483 0.000000 9.724281 9.070793 5.327440 9.399927 8.246626 10.484251 8.671152 7.600962 10.832571 9.967379 6.214891 11.175625 11.886012 10.476149 10.941425 12.573455 13.201682 11.821161 12.235211 13.510045 12.641360 3.924056 10.365092 3.450687 3.445534 2.180499 2.185337 1.095030 7.768284 7.847515 6.196023 6.211416 11.757207 9.940555 10.745656 12.991555 14.054951 12.325112 13.015567 14.570621 13.689170 4.346331 4.363105 2.513528 2.519667 0.000000 C21H18ClNO4S 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 0 397.7469999999997 AuxInfo=1/0/N:21,28,18,19,26,27,14,15,24,25,8,11,10,22,7,3;20,17,16,13,12,9,23,1,6,4,5,2/E:(3,4)(5,6)(7,8)(9,10);(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.3/rA:46ClS3OO1O1O1N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s7;s2;s7;s3s8;s9;s9;s10;s10;s12;s13;s14;s15;s16s17;s18s19;s3;s1s6s12;s22;s22;s24;s25;s26s27;s8;s8;s11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2403623 0.0908186 0.0758505 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= 22578 NPrTT= 114166 LenC2= 18056 LenP2D= 53688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.01D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 306 307 307 307 307 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2022.13624604478 -2021.06010682451 1.076139220273 -2022.10312042865 -1.043013604140 -2021.81555126096 0.287569167684 -2022.81925396391 -1.003702702950 -2022.88439221670 -0.065138252787 -2022.93404124246 -0.049649025761 -2022.94847949052 -0.014438248055 -2022.94994736284 -0.001467872324 -2022.95088088622 -0.000933523384 -2022.95109730207 -0.000216415842 -2022.95111455944 -0.000017257370 -2022.95130665175 -0.000192092310 -2022.95131400035 -0.000007348604 -2022.95130219045 0.000011809900 -2022.95131495849 -0.000012768043 -2022.95131689930 -0.000001940805 -2022.95131692318 -0.000000023876 -2022.95131692334 -0.000000000162 -2022.95131692392 -0.000000000584 -2022.95131692406 -0.000000000136 -2022.95131692422 -0.000000000166 -2022.95131692 22 2.014854249399e+03 -1.049427126445e+04 3.586282769800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 939524096 MDV= 939297451 LenX= 939297451 LenY= 939186786 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523300 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= 680000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 1.29D+03 2.25D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 6.36D+02 7.83D+00. 138 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 2.32D+00 2.17D-01. 138 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 2.33D-03 3.76D-03. 117 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 5.48D-07 4.94D-05. 21 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 4.57D-11 7.29D-07. 3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 9.24D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 693 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.662 21.937 325.780 7.249 -5.208 196.575 670.003 89.028 813.909 41.346 19.685 508.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8690.500S 2018-04-10T04:07:59.000+02:00 -100.70431 -88.28721 -18.82143 -18.78652 -18.78154 -18.78104 -14.05608 -10.06807 -9.98892 -9.98469 -9.96633 -9.96016 -9.95813 -9.95728 -9.95537 -9.95507 -9.95028 -9.94351 -9.93729 -9.93543 -9.93510 -9.93346 -9.93215 -9.90072 -9.90050 -9.89797 -9.89579 -9.89372 -9.18299 -7.87976 -7.00750 -6.99642 -6.99512 -5.90005 -5.89822 -5.89555 -1.02674 -0.97515 -0.96245 -0.88889 -0.86658 -0.83772 -0.79266 -0.76973 -0.76591 -0.73921 -0.73579 -0.71427 -0.70347 -0.67725 -0.66909 -0.65559 -0.64083 -0.61787 -0.58922 -0.58621 -0.56869 -0.54984 -0.54279 -0.53338 -0.52497 -0.49920 -0.48798 -0.47428 -0.46865 -0.46703 -0.45064 -0.44263 -0.43751 -0.43563 -0.43088 -0.42638 -0.42368 -0.41736 -0.40981 -0.40610 -0.40546 -0.40031 -0.39011 -0.38753 -0.37478 -0.36979 -0.36908 -0.36188 -0.35810 -0.35687 -0.35077 -0.34296 -0.32939 -0.32328 -0.31600 -0.30545 -0.28958 -0.28556 -0.28230 -0.28008 -0.27595 -0.27509 -0.27081 -0.26443 -0.26113 -0.25608 -0.25421 -0.25116 -0.24532 -0.21923 -0.21669 -0.18676 -0.15012 -0.11777 -0.09628 -0.08475 -0.06423 -0.05462 -0.03734 -0.03387 -0.03051 -0.02441 -0.01821 -0.00116 0.04710 0.05408 0.07428 0.07667 0.08779 0.09307 0.10081 0.10383 0.10869 0.11083 0.11147 0.11481 0.11943 0.12320 0.12741 0.13705 0.14103 0.14911 0.15181 0.16008 0.16263 0.16590 0.17024 0.17251 0.17819 0.18533 0.19425 0.19594 0.20710 0.21804 0.22220 0.22426 0.22512 0.22853 0.23493 0.23956 0.24484 0.25742 0.25841 0.26293 0.26839 0.27797 0.28127 0.28190 0.28465 0.29853 0.30132 0.30564 0.30858 0.31187 0.31587 0.32105 0.32626 0.33050 0.33508 0.33769 0.34198 0.34600 0.34966 0.35748 0.35922 0.36501 0.36690 0.36941 0.37281 0.37471 0.37616 0.37757 0.38618 0.38957 0.39448 0.40118 0.40697 0.40757 0.41191 0.41396 0.41815 0.42806 0.43169 0.44070 0.44351 0.44602 0.45241 0.45536 0.46448 0.47711 0.47720 0.48610 0.48982 0.49621 0.50968 0.51431 0.52615 0.54728 0.55484 0.57162 0.57838 0.57923 0.58889 0.59167 0.60297 0.60546 0.61359 0.61569 0.62328 0.62823 0.63266 0.63854 0.64475 0.65750 0.66130 0.66514 0.67237 0.68309 0.70118 0.70432 0.71883 0.72273 0.73370 0.74845 0.75453 0.77063 0.78759 0.79330 0.79579 0.82880 0.83724 0.84129 0.84545 0.88228 0.88634 0.89445 0.90222 0.91146 0.91281 0.91851 0.92849 0.94753 0.95437 0.95936 0.96468 0.97180 0.97890 0.98764 0.99489 1.00790 1.01725 1.04118 1.05455 1.06762 1.08085 1.08810 1.11557 1.12671 1.12897 1.13899 1.15614 1.17916 1.18344 1.19349 1.20467 1.21398 1.26494 1.29239 1.30397 1.31438 1.35368 1.36137 1.40147 1.45371 1.48189 1.49421 1.52203 1.61345 1.62877 1.80760 5.10556 5.13836 5.22029 5.89208 5.90913 5.95338 7.40806 8.73398 22.23098 22.28468 22.28930 22.45792 22.50450 22.52245 22.52483 22.53309 22.53655 22.54132 22.56133 22.60704 22.62257 22.63268 22.63871 22.65240 22.65852 22.68024 22.74102 22.74979 22.77781 31.53308 41.40164 41.43641 41.47098 41.56975 191.65293 217.61787 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 Cl S O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.080385 0.852807 -0.281847 -0.516297 -0.496443 -0.069986 -0.244953 -0.470746 -0.216250 0.281990 -0.324610 0.462410 -0.177307 -0.279141 -0.320497 -0.332271 -0.226184 -0.232586 -0.215324 -0.207212 -0.231833 0.373869 -0.158591 -0.344052 -0.380399 -0.225106 -0.197914 -0.256505 0.269297 0.264249 0.257500 0.223084 0.293780 0.261446 0.281165 0.271742 0.250416 0.235751 0.238493 0.248106 0.237731 0.260083 0.246381 0.224628 0.225168 0.226341 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S O O O O N C C C C C C C C C C C C C C C C C C C C C -0.080385 0.852807 -0.281847 -0.516297 -0.496443 -0.069986 -0.244953 0.062800 -0.216250 0.281990 0.155973 0.462410 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2160 19.5953 22.5328 34.7349 41.6054 44.1762 57.2980 63.8269 69.1906 84.8245 91.7925 108.0169 119.6711 133.9401 149.5849 160.4071 176.0047 186.1283 193.7747 229.8239 239.8307 244.3303 275.4213 291.0539 305.3708 351.8651 366.3217 385.6302 407.3351 411.3650 412.6713 427.9238 445.0873 481.9475 492.7105 502.4493 531.7761 537.3488 587.5384 591.8411 605.6078 608.9646 610.7348 631.2599 665.9108 692.1981 694.0385 729.0044 758.6931 770.1717 774.7393 783.2804 789.9320 816.0771 823.4100 828.4209 836.4533 848.8437 885.0381 892.7595 906.4618 939.2025 962.7839 963.8328 978.1433 980.3592 982.2193 986.9480 989.9536 992.7697 999.3151 1002.6553 1006.0707 1021.7822 1022.6808 1039.1421 1079.3239 1083.1855 1084.7670 1101.7683 1120.8991 1166.6416 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