Gaussian 09 GINC-KIMIK2023 CBGUSER 000213398 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 325.6611999999998 0 1 AuxInfo=1/0/N:17,18,8,9,15,16,22,23,20,21,6,7,10,12,24,11,19,13,14,1,5,2,3,4/E:(3,4)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3/rA:46ClOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s2s10;s3s11;s3;s4s13;s13;s14;s15;s16s17;s4;s19;s19;s20;s21;s1s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s2;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13581.inp" -scrdir="/scratch/" chk=000213398.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 000213398 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 11 38 12 13 14 19 6 7 10 8 25 26 9 27 28 9 29 30 31 32 11 33 34 12 35 36 37 14 15 16 17 39 18 40 18 41 42 20 21 22 43 23 44 24 45 24 46 1.7256 1.4295 0.9859 1.4638 1.3675 1.4022 1.3898 1.5029 1.5016 1.4948 1.5455 1.1046 1.1106 1.5443 1.1108 1.105 1.5399 1.1015 1.1024 1.1042 1.1012 1.5441 1.114 1.111 1.5402 1.1161 1.1016 1.1033 1.4215 1.3979 1.3914 1.4014 1.0861 1.4018 1.0902 1.3959 1.0908 1.0884 1.4015 1.4081 1.3964 1.0882 1.3921 1.0888 1.3969 1.0909 1.4008 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 11 12 14 6 6 7 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 9 9 29 7 7 7 8 8 31 5 5 5 11 11 33 2 2 2 10 10 12 3 3 3 11 11 36 3 3 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 4 4 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 38 13 19 7 10 10 8 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 11 33 34 33 34 34 10 12 35 12 35 35 11 36 37 36 37 37 14 15 15 13 16 16 17 39 39 18 40 40 18 41 41 17 42 42 20 21 21 22 43 43 23 44 44 24 45 45 24 46 46 22 23 23 110.4203 118.5438 117.3757 104.8585 112.0993 112.2978 108.1125 112.0784 106.5425 112.222 110.715 107.0369 108.1037 106.4761 112.0055 110.7715 112.2705 107.0755 105.8755 111.0984 111.0911 111.5083 110.9354 106.4171 105.7236 110.9351 111.256 111.0704 111.6162 106.3299 107.1359 110.9098 114.06 109.8301 109.15 105.7329 109.4976 109.6944 102.9638 112.2464 111.9144 110.1167 102.4769 109.0339 108.8615 112.0485 112.0689 111.8619 113.79 126.7102 119.4987 120.8475 117.767 121.0778 119.0513 121.091 119.8564 118.9138 119.728 121.3553 121.1761 119.0603 119.7635 120.2787 119.5226 120.1987 124.3296 113.1943 122.4331 118.4999 120.8114 120.6886 118.534 119.7753 121.6906 119.1875 120.3008 120.5113 119.1194 120.4816 120.3986 118.9113 118.8718 122.2165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 38 38 38 13 13 13 12 12 19 19 14 14 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 2 2 2 10 10 10 35 35 35 3 3 15 15 3 3 14 14 4 4 13 13 13 13 39 39 14 14 40 40 15 15 41 41 4 4 21 21 4 4 20 20 19 19 43 43 19 19 44 44 20 20 45 45 21 21 46 46 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 12 12 12 13 13 14 14 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 12 35 11 36 37 14 15 13 16 20 21 8 25 26 8 25 26 9 27 28 9 27 28 11 33 34 11 33 34 9 29 30 9 29 30 9 29 30 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 2 12 35 2 12 35 2 12 35 3 36 37 3 36 37 3 36 37 4 16 4 16 17 39 17 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 42 22 43 22 43 23 44 23 44 24 45 24 45 24 46 24 46 1 23 1 23 1 22 1 22 69.2461 -54.3484 -171.5586 -174.6423 -55.7579 66.5261 -178.6956 0.9112 69.3206 -116.982 20.5844 -161.7572 26.1169 150.3164 -92.9206 -95.9829 28.2165 144.9795 -26.8516 92.212 -151.0576 95.1188 -145.8175 -29.0872 -94.4917 145.6527 26.4126 147.7563 27.9007 -91.3394 -15.4908 -136.7086 105.0297 -139.6041 99.1781 -19.0836 100.8668 -20.3511 -138.6128 17.3391 -103.1646 138.6821 -98.9646 140.5317 22.3784 141.386 20.8823 -97.2709 -1.088 119.3273 -122.1978 119.8647 -119.7199 -1.245 -121.7097 -1.2943 117.1806 156.5145 -81.4068 43.0015 -82.9411 39.1376 163.5459 32.5491 154.6278 -80.9638 61.727 -55.0159 178.2776 -60.2397 -176.9826 56.3109 174.3621 57.6192 -69.0874 -6.5275 179.9849 173.8347 0.3471 179.8114 0.2224 -0.602 179.8089 -173.4697 5.921 0.2125 179.6031 0.3109 -179.6371 179.9052 -0.0429 -0.5103 179.529 -179.8906 0.1487 0.2533 -179.7863 -179.7991 0.1614 177.7237 -2.1684 0.2739 -179.6182 -178.2315 1.7196 -0.5225 179.4285 0.5456 -179.2127 -179.5621 0.6795 -0.0552 -179.8394 179.9947 0.2105 178.6358 -1.1446 -1.6064 178.6132 -178.8879 0.8926 0.8965 -179.323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 276 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= 18528 NPrTT= 93234 LenC2= 16293 LenP2D= 50670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.99D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00368 0.00436 0.00550 0.00693 0.00736 0.01080 0.01236 0.01963 0.01997 0.02018 0.02049 0.02068 0.02076 0.02091 0.02096 0.02098 0.02105 0.02106 0.02115 0.02120 0.02123 0.02134 0.02139 0.02145 0.02159 0.02219 0.02278 0.03195 0.03857 0.04178 0.04226 0.04502 0.04799 0.05004 0.05043 0.05454 0.05541 0.05713 0.05776 0.05817 0.06089 0.06092 0.06885 0.07033 0.07410 0.08336 0.08479 0.08566 0.08924 0.09104 0.09621 0.10851 0.11643 0.12922 0.13266 0.14336 0.15903 0.15967 0.15996 0.16000 0.16003 0.16009 0.16040 0.16058 0.16474 0.17310 0.18531 0.20750 0.21149 0.21945 0.22021 0.22245 0.22762 0.22986 0.23642 0.24011 0.24568 0.24867 0.24981 0.25543 0.25810 0.26205 0.27179 0.28098 0.28485 0.28611 0.29404 0.30306 0.31003 0.31402 0.32271 0.32310 0.32517 0.32660 0.32801 0.33144 0.33190 0.33275 0.33369 0.33494 0.33543 0.33554 0.33702 0.34296 0.34687 0.34734 0.34755 0.34797 0.34972 0.35016 0.35163 0.35337 0.36434 0.38869 0.41377 0.41744 0.41970 0.42781 0.44292 0.44884 0.45215 0.45452 0.45862 0.46013 0.46421 0.46664 0.47434 0.50311 0.50858 0.55332 0.56430 RFO step: Lambda=-1.78947946D-08. 1 2 3 0.00129631 0.00000165 0.00000000 0.00000130 0.00000015 0.00000015 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 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.45295 2.77682 1.87709 2.80251 2.63439 2.68593 2.67292 2.82505 2.81959 2.81384 2.97381 2.08607 2.09115 2.95475 2.09388 2.08291 2.95677 2.08699 2.08630 2.08788 2.08664 2.92796 2.08855 2.10246 2.89762 2.08807 2.09149 2.09057 2.69519 2.67372 2.65473 2.67307 2.06706 2.67463 2.06804 2.66783 2.06965 2.06804 2.67171 2.67062 2.66909 2.06769 2.66662 2.06680 2.66052 2.06747 2.66346 2.06679 1.86916 2.07728 2.08029 1.80097 1.97714 2.00272 1.86323 1.92841 1.89920 1.97049 1.92027 1.88153 1.85355 1.89018 1.93267 1.91525 1.98293 1.88745 1.82582 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-0.00022 -0.00022 -0.00019 -0.00021 -0.00020 -0.00015 -0.00018 -0.00018 -0.00014 -0.00017 -0.00017 -0.00004 0.00001 -0.00001 -0.00006 -0.00001 -0.00003 0.00048 0.00055 0.00055 0.00046 0.00053 0.00053 0.00053 0.00060 0.00060 0.00043 0.00047 0.00043 0.00045 0.00049 0.00045 0.00044 0.00048 0.00044 -0.00054 -0.00061 -0.00058 -0.00056 -0.00064 -0.00061 -0.00059 -0.00066 -0.00064 0.00013 0.00012 0.00012 0.00008 0.00007 0.00007 0.00009 0.00009 0.00009 -0.00013 -0.00009 -0.00010 -0.00013 -0.00009 -0.00010 -0.00011 -0.00007 -0.00008 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00003 -0.00008 0.00001 -0.00008 0.00001 -0.00006 -0.00003 -0.00003 0.00001 0.00010 0.00007 0.00001 -0.00002 0.00001 0.00007 -0.00007 -0.00001 -0.00005 -0.00003 0.00003 0.00004 0.00006 0.00005 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00006 -0.00001 0.00006 -0.00001 -0.00010 -0.00003 -0.00007 0.00001 0.00004 -0.00003 0.00002 0.00002 0.00000 0.00003 0.00004 0.00022 0.00016 0.00022 0.00014 0.00002 -0.00004 -0.00031 -0.00001 0.00001 -0.00007 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00006 -0.00002 0.00003 -0.00009 -0.00023 0.00016 -0.00020 0.00007 -0.00005 0.00003 0.00000 -0.00028 0.00000 -0.00004 0.00012 0.00015 0.00005 0.00008 -0.00024 0.00027 -0.00026 0.00018 -0.00003 -0.00013 -0.00022 0.00024 -0.00002 0.00007 0.00005 -0.00004 0.00001 -0.00004 -0.00002 0.00003 0.00007 -0.00006 0.00007 0.00013 -0.00004 -0.00002 -0.00008 0.00001 -0.00003 0.00003 0.00010 -0.00011 0.00000 -0.00003 0.00000 0.00002 -0.00011 0.00011 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00008 -0.00005 -0.00002 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00137 0.00142 0.00140 -0.00021 -0.00010 -0.00010 0.00002 -0.00011 0.00087 0.00087 -0.00084 -0.00067 -0.00136 -0.00144 -0.00152 -0.00105 -0.00113 -0.00121 -0.00067 -0.00068 -0.00064 -0.00089 -0.00090 -0.00086 -0.00037 -0.00032 -0.00038 -0.00018 -0.00013 -0.00019 0.00278 0.00316 0.00318 0.00295 0.00333 0.00334 0.00296 0.00335 0.00336 0.00239 0.00259 0.00252 0.00248 0.00268 0.00262 0.00223 0.00243 0.00237 -0.00305 -0.00339 -0.00330 -0.00343 -0.00377 -0.00367 -0.00351 -0.00386 -0.00376 0.00034 0.00036 0.00022 0.00030 0.00033 0.00019 0.00039 0.00042 0.00028 -0.00016 -0.00018 -0.00017 -0.00011 -0.00013 -0.00013 -0.00001 -0.00003 -0.00002 -0.00013 -0.00013 0.00000 -0.00001 0.00015 0.00011 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00004 0.00003 0.00001 -0.00001 0.00013 0.00018 -0.00004 0.00001 -0.00014 -0.00010 0.00003 0.00006 0.00002 0.00001 -0.00003 -0.00004 0.00001 -0.00002 -0.00002 -0.00006 0.00008 0.00002 0.00009 0.00003 -0.00009 -0.00003 -0.00006 0.00000 3.45299 2.77679 1.87711 2.80253 2.63438 2.68595 2.67297 2.82527 2.81975 2.81406 2.97395 2.08609 2.09111 2.95444 2.09387 2.08292 2.95670 2.08701 2.08628 2.08789 2.08665 2.92794 2.08854 2.10241 2.89766 2.08810 2.09149 2.09056 2.69518 2.67371 2.65471 2.67308 2.06707 2.67464 2.06805 2.66783 2.06965 2.06804 2.67172 2.67063 2.66910 2.06769 2.66660 2.06680 2.66050 2.06747 2.66347 2.06679 1.86911 2.07735 2.08027 1.80100 1.97705 2.00249 1.86339 1.92821 1.89927 1.97044 1.92030 1.88153 1.85326 1.89018 1.93263 1.91537 1.98308 1.88750 1.82590 1.93272 1.94205 1.95300 1.93802 1.87343 1.81184 1.92360 1.95579 1.93418 1.96259 1.87648 1.92937 1.90365 1.97935 1.89789 1.87466 1.87671 1.93943 1.93152 1.83165 1.95740 1.90851 1.89033 1.83127 1.90447 1.92735 1.93772 1.91634 1.94358 2.02308 2.18189 2.07821 2.10063 2.07103 2.10713 2.09361 2.09818 2.09136 2.09417 2.06626 2.12273 2.10600 2.08119 2.09598 2.08703 2.09300 2.10316 2.15033 2.02219 2.10985 2.08471 2.10317 2.09530 2.08950 2.08177 2.11189 2.08101 2.09960 2.10256 2.07691 2.10229 2.10396 2.07745 2.08153 2.12417 1.31502 -0.87170 -2.90723 -3.07798 -1.00044 1.14134 3.09102 -0.04753 1.15832 -2.08320 0.36678 -2.81803 0.62028 2.76898 -1.45174 -1.55537 0.59333 2.65580 -0.69600 1.36006 -2.85633 1.46296 -2.76416 -0.69736 -1.58804 2.60927 0.51845 2.63318 0.54730 -1.54352 -0.30909 -2.41609 1.78493 -2.43128 1.74491 -0.33725 1.74917 -0.35783 -2.43999 0.49658 -1.57551 2.61878 -1.54268 2.66841 0.57952 2.62507 0.55299 -1.53591 -0.10961 1.95519 -2.22726 1.98387 -2.23452 -0.13379 -2.20633 -0.14153 1.95920 2.94783 -1.16319 0.93399 -1.24601 0.92616 3.02334 0.78004 2.95220 -1.23379 0.99112 -1.06395 3.06242 -1.18543 3.04269 0.88587 2.99003 0.93496 -1.22186 -0.07543 -3.11501 3.06331 0.02373 3.12143 -0.01114 -0.01703 3.13358 -3.05493 0.07998 -0.01365 3.12125 0.00049 -3.13616 3.13311 -0.00355 -0.00319 3.13998 -3.13787 0.00530 0.00978 -3.13339 -3.13678 0.00322 3.11401 -0.03024 0.01773 -3.12652 -3.11730 0.03070 -0.01784 3.13016 -0.00200 -3.13771 -3.14094 0.00653 0.00218 -3.13206 3.13725 0.00301 3.11934 -0.01378 -0.02814 3.12193 -3.11942 0.01368 0.01481 -3.13528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.009247 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.928699e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 11 38 12 13 14 19 6 7 10 8 25 26 9 27 28 9 29 30 31 32 11 33 34 12 35 36 37 14 15 16 17 39 18 40 18 41 42 20 21 22 43 23 44 24 45 24 46 1.8272 1.4694 0.9933 1.483 1.3941 1.4213 1.4145 1.495 1.4921 1.489 1.5737 1.1039 1.1066 1.5636 1.108 1.1022 1.5647 1.1044 1.104 1.1049 1.1042 1.5494 1.1052 1.1126 1.5334 1.105 1.1068 1.1063 1.4262 1.4149 1.4048 1.4145 1.0938 1.4154 1.0944 1.4118 1.0952 1.0944 1.4138 1.4132 1.4124 1.0942 1.4111 1.0937 1.4079 1.0941 1.4094 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 11 12 14 6 6 7 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 9 9 29 7 7 7 8 8 31 5 5 5 11 11 33 2 2 2 10 10 12 3 3 3 11 11 36 3 3 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 4 4 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 38 13 19 7 10 10 8 25 26 25 26 26 9 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 11 33 34 33 34 34 10 12 35 12 35 35 11 36 37 36 37 37 14 15 15 13 16 16 17 39 39 18 40 40 18 41 41 17 42 42 20 21 21 22 43 43 23 44 44 24 45 45 24 46 46 22 23 23 107.095 119.0195 119.1916 103.1881 113.2815 114.7472 106.7554 110.4895 108.8162 112.9007 110.0232 107.804 106.2003 108.2994 110.7339 109.7355 113.6134 108.1431 104.6117 110.7507 111.2555 111.9135 111.0302 107.341 103.8184 110.2269 112.0448 110.8213 112.4441 107.5116 110.5473 109.0706 113.4107 108.7425 107.4083 107.5235 111.1243 110.6636 104.9384 112.1529 109.3509 108.3123 104.9235 109.1199 110.4273 111.0178 109.8043 111.359 115.9157 125.0127 119.0713 120.3638 118.6548 120.7293 119.9566 120.2166 119.8248 119.9877 118.3863 121.6248 120.6644 119.2444 120.0906 119.5776 119.9213 120.5011 123.2005 115.8658 120.8863 119.4454 120.5005 120.0539 119.719 119.2773 121.0027 119.2325 120.299 120.4676 118.9977 120.4522 120.5488 119.0282 119.2633 121.7067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 38 38 38 13 13 13 12 12 19 19 14 14 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 2 2 2 10 10 10 35 35 35 3 3 15 15 3 3 14 14 4 4 13 13 13 13 39 39 14 14 40 40 15 15 41 41 4 4 21 21 4 4 20 20 19 19 43 43 19 19 44 44 20 20 45 45 21 21 46 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 11 12 12 12 13 13 14 14 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 12 35 11 36 37 14 15 13 16 20 21 8 25 26 8 25 26 9 27 28 9 27 28 11 33 34 11 33 34 9 29 30 9 29 30 9 29 30 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 2 12 35 2 12 35 2 12 35 3 36 37 3 36 37 3 36 37 4 16 4 16 17 39 17 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 42 22 43 22 43 23 44 23 44 24 45 24 45 24 46 24 46 1 23 1 23 1 22 1 75.2665 -50.0259 -166.652 -176.3437 -57.3153 65.3993 177.101 -2.717 66.3169 -119.4084 21.0632 -161.4225 35.617 158.7331 -83.0918 -89.0563 34.0598 152.2349 -39.8394 77.9649 -163.6186 83.8727 -158.323 -39.9065 -90.9669 149.518 29.727 150.8801 31.365 -88.426 -17.8687 -138.613 102.0872 -139.4707 99.785 -19.5148 100.0502 -20.6941 -139.9939 28.3149 -90.4185 149.9004 -88.5314 152.7352 33.0541 150.2778 31.5444 -88.1367 -6.1054 112.2186 -127.4239 113.8635 -127.8125 -7.455 -126.212 -7.888 112.4695 168.8788 -66.6666 53.5012 -71.4083 53.0462 173.214 44.6705 169.125 -70.7072 56.7957 -60.9496 175.4735 -67.9139 174.3407 50.7639 171.3162 53.5709 -70.006 -4.3145 -178.4692 175.5149 1.3602 178.836 -0.645 -0.9766 179.5424 -175.036 4.5831 -0.7831 178.836 0.0302 -179.6891 179.5132 -0.206 -0.1806 179.9087 -179.787 0.3022 0.5582 -179.5316 -179.7249 0.1853 178.4119 -1.7434 1.0182 -179.1371 -178.6005 1.7648 -1.024 179.3412 -0.1154 -179.7778 -179.9609 0.3767 0.1243 -179.4526 179.7527 0.1757 178.7207 -0.7904 -1.6175 178.8714 -178.7244 0.7856 0.8521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 325.6611999999998 AuxInfo=1/0/N:17,18,8,9,15,16,22,23,20,21,6,7,10,12,24,11,19,13,14,1,5,2,3,4/E:(3,4)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3/rA:46ClOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s2s10;s3s11;s3;s4s13;s13;s14;s15;s16s17;s4;s19;s19;s20;s21;s1s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s2;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.947475 0.000000 6.333508 2.738367 0.000000 5.856399 4.554678 2.696130 0.000000 5.289871 3.666887 3.782521 5.738734 0.000000 5.880363 4.272584 5.102166 7.047084 1.502917 0.000000 4.301347 4.889547 4.421795 5.885960 1.501575 2.381364 0.000000 5.056670 5.344791 6.048011 7.563642 2.468089 1.545480 2.458685 0.000000 3.883659 5.666205 5.682802 6.879913 2.465899 2.462106 1.544284 1.539935 0.000000 5.068007 2.429171 2.831218 4.612923 1.494753 2.486637 2.488417 3.313688 3.305252 0.000000 6.517827 1.429453 2.342854 4.678913 2.445100 3.280835 3.731283 4.499123 4.713473 1.544075 0.000000 6.998162 2.428854 1.463799 4.157625 3.171185 4.342184 4.163131 5.560799 5.466278 2.560655 1.540166 0.000000 7.002926 3.978017 1.367452 2.455805 4.930596 6.327428 5.364963 7.244335 6.716035 4.135287 3.647424 2.434246 0.000000 6.700612 4.758868 2.336385 1.402248 5.782752 7.192430 5.987976 7.898878 7.210590 4.854280 4.651596 3.696029 1.421470 0.000000 8.169541 4.855594 2.471703 3.720784 5.625948 7.004020 6.092902 8.053990 7.555076 5.085550 4.386040 2.907272 1.397883 2.435469 0.000000 7.636823 6.081781 3.634755 2.391729 7.049102 8.493487 7.147700 9.185064 8.403025 6.211103 5.974613 4.878313 2.449211 1.391434 2.828171 0.000000 8.948947 6.153091 3.711414 4.176056 6.921478 8.336883 7.235979 9.321031 8.701428 6.391058 5.767400 4.305919 2.412621 2.778408 1.401447 2.426244 0.000000 8.720601 6.674588 4.163401 3.671840 7.543392 9.000176 7.704051 9.830000 9.083646 6.870834 6.438808 5.115711 2.802986 2.405681 2.436762 1.401812 1.395852 0.000000 4.471892 4.594143 2.925957 1.389802 5.010946 6.284625 4.907366 6.573100 5.752751 3.990453 4.509843 4.261702 3.102032 2.385392 4.420588 3.413433 5.036294 4.640952 0.000000 3.991317 5.229987 3.247850 2.468307 4.653038 6.010110 4.203532 6.200675 5.139770 4.024782 4.756650 4.376397 3.335664 2.858682 4.439936 3.715524 5.022779 4.731158 1.401465 0.000000 3.989233 4.597119 3.758274 2.335761 5.246669 6.285971 5.183243 6.382233 5.690479 4.080819 4.777901 4.955694 4.245439 3.604274 5.626338 4.637438 6.326768 5.924504 1.408092 2.462426 0.000000 2.694395 5.789595 4.249481 3.710712 4.502148 5.686287 3.691767 5.538061 4.300175 4.115156 5.219887 5.145684 4.591010 4.243988 5.667294 5.094484 6.321432 6.083248 2.404525 1.396425 2.823231 0.000000 2.697147 5.222301 4.644375 3.621790 5.106540 5.972027 4.770427 5.737417 4.941109 4.165120 5.233686 5.638805 5.281486 4.772361 6.628902 5.795479 7.391191 7.043912 2.406908 2.824984 1.392060 2.449490 0.000000 1.725633 5.761887 4.825895 4.131431 4.721634 5.651080 4.005249 5.273833 4.174289 4.161001 5.418233 5.699627 5.399459 5.004439 6.623195 5.962843 7.367110 7.090347 2.746405 2.409098 2.407926 1.396867 1.400842 0.000000 6.416389 3.758581 5.179786 7.156820 2.174138 1.104593 3.322658 2.213569 3.351461 2.572961 3.053833 4.367309 6.487708 7.369351 7.203956 8.716837 8.579548 9.252180 6.512328 6.468347 6.383140 6.261174 6.169402 6.092829 0.000000 6.752154 4.956884 5.659829 7.810089 2.107769 1.110601 2.873292 2.199136 3.069330 3.337354 3.841378 4.697431 6.799268 7.791408 7.282486 9.037393 8.606332 9.397297 7.110288 6.726327 7.248197 6.440081 6.976960 6.556969 1.781126 0.000000 5.070419 5.622120 4.909223 6.522081 2.105866 2.865853 1.110786 3.050286 2.198942 3.341674 4.324167 4.499444 5.693888 6.418400 6.196616 7.469462 7.281184 7.854772 5.619461 4.743218 6.079956 4.288368 5.723528 4.834502 3.909505 2.939853 0.000000 3.661448 4.891856 3.947117 5.021173 2.172333 3.325504 1.104957 3.358212 2.213392 2.578739 3.845676 4.049078 4.748577 5.174630 5.580617 6.282577 6.618855 6.929182 3.966221 3.143710 4.346582 2.612975 3.972155 3.107030 4.127482 3.915582 1.782011 0.000000 5.807708 6.301995 7.036010 8.630057 3.322308 2.197118 3.218271 1.101477 2.197370 4.341412 5.414893 6.440089 8.207425 8.913224 8.931254 10.177152 10.196491 10.763400 7.629716 7.176900 7.459758 6.451132 6.760909 6.216097 2.829346 2.363215 3.513865 4.198472 0.000000 4.927060 5.286889 6.319128 7.619211 3.108984 2.197748 3.226826 1.102435 2.190885 3.510983 4.715899 5.952468 7.577698 8.126525 8.513206 9.452567 9.788539 10.211515 6.616103 6.431961 6.193978 5.743928 5.475611 5.218378 2.384321 3.031958 4.004822 3.927362 1.764939 0.000000 2.896124 5.750660 5.761326 6.543947 3.091449 3.215566 2.196039 2.193910 1.104184 3.478712 5.002868 5.797948 6.779783 7.070748 7.769595 8.257695 8.863053 9.085036 5.315115 4.794112 5.052418 3.800783 4.120287 3.378443 3.898154 4.011699 3.039353 2.386793 2.939020 2.330939 0.000000 4.198433 6.722112 6.564050 7.711171 3.331524 3.238637 2.197828 2.198502 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AuxInfo=1/0/N:17,18,8,9,15,16,22,23,20,21,6,7,10,12,24,11,19,13,14,1,5,2,3,4/E:(3,4)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3/rA:46ClOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s2s10;s3s11;s3;s4s13;s13;s14;s15;s16s17;s4;s19;s19;s20;s21;s1s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s2;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.950849 0.000000 6.477240 2.776575 0.000000 6.034086 4.616628 2.755688 0.000000 5.753308 3.787032 3.755034 5.919369 0.000000 6.569566 4.475387 5.080542 7.323797 1.494953 0.000000 4.858277 4.975208 4.466929 6.147078 1.492063 2.340712 0.000000 5.855722 5.403969 6.072295 7.937636 2.463283 1.573674 2.462036 0.000000 4.545266 5.614540 5.687464 7.172156 2.443940 2.483324 1.563588 1.564658 0.000000 5.383651 2.490167 2.968844 4.967603 1.489018 2.492331 2.510679 3.242021 3.187552 0.000000 6.712320 1.469430 2.392023 4.821326 2.497465 3.307835 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4.595600 2.983991 1.414450 5.259035 6.650374 5.242009 7.026945 6.109260 4.353726 4.651496 4.358820 3.136788 2.445797 4.473215 3.506399 5.125305 4.744889 0.000000 4.112809 5.206199 3.282273 2.487881 4.806166 6.241603 4.456844 6.531575 5.415097 4.278200 4.862552 4.468885 3.357777 2.916247 4.477097 3.818968 5.104296 4.840879 1.413810 0.000000 4.113206 4.600860 3.836546 2.396255 5.630466 6.863151 5.631457 7.032146 6.173270 4.521747 4.953561 5.068159 4.302766 3.683671 5.699443 4.745029 6.433321 6.043520 1.413232 2.459150 0.000000 2.795972 5.738210 4.284839 3.759482 4.721941 6.015935 4.024818 5.966835 4.664274 4.345618 5.322217 5.241285 4.621619 4.318122 5.705161 5.215527 6.405425 6.204188 2.440719 1.412420 2.833745 0.000000 2.800550 5.195666 4.723822 3.700338 5.560463 6.660119 5.298375 6.512789 5.528741 4.587123 5.406372 5.761613 5.348560 4.870171 6.708015 5.927855 7.508139 7.182593 2.442486 2.838657 1.411115 2.460588 0.000000 1.827223 5.713914 4.889249 4.207197 5.105173 6.225281 4.495901 5.950694 4.726322 4.483648 5.558957 5.816721 5.456726 5.101628 6.688122 6.101688 7.474788 7.230216 2.794989 2.432957 2.430248 1.407885 1.409445 0.000000 7.161696 3.993283 5.154921 7.492423 2.146811 1.103901 3.303894 2.246563 3.378915 2.587853 3.015130 4.111998 6.396177 7.471706 6.880745 8.763559 8.271159 9.122652 6.937643 6.741406 7.052384 6.631783 6.948887 6.725880 0.000000 7.374788 5.272531 5.611676 7.985903 2.127572 1.106591 2.765422 2.212130 3.071237 3.385108 3.981315 4.562741 6.629187 7.756626 6.881544 8.918428 8.173051 9.108944 7.380253 6.855001 7.738313 6.674043 7.579987 7.044263 1.786102 0.000000 5.635389 5.793527 5.023418 6.796339 2.119476 2.709913 1.108033 2.942423 2.200592 3.412787 4.485571 4.592167 5.749999 6.580493 6.108987 7.600278 7.195672 7.880744 5.972130 5.038471 6.524537 4.660739 6.239611 5.328934 3.767995 2.679320 0.000000 4.147719 4.956975 4.013055 5.301340 2.146071 3.317153 1.102227 3.413560 2.245083 2.651553 3.919866 4.069504 4.786553 5.344876 5.504245 6.448189 6.579340 7.003248 4.314797 3.413606 4.783027 2.952710 4.468334 3.576596 4.163234 3.806413 1.789761 0.000000 6.615715 6.414008 7.046335 8.971861 3.327841 2.219828 3.183968 1.104386 2.226570 4.287689 5.405598 6.307277 8.167740 9.055516 8.689775 10.286133 9.968988 10.707721 8.055303 7.471372 8.095255 6.851031 7.528306 6.877991 2.862056 2.373242 3.337486 4.199707 0.000000 5.828574 5.256786 6.360549 8.097413 3.083528 2.225985 3.265713 1.104023 2.215135 3.400498 4.571791 5.768850 7.627148 8.401884 8.378871 9.730333 9.714289 10.331340 7.169970 6.852576 6.965497 6.259329 6.384421 6.001858 2.428389 3.051919 3.936398 4.055662 1.779146 0.000000 3.648169 5.446022 5.660593 6.808080 2.954291 3.180833 2.204557 2.213104 1.104857 3.188159 4.729668 5.567763 6.735131 7.219083 7.627733 8.456506 8.808526 9.187222 5.643424 5.072311 5.490894 4.191632 4.692010 3.961785 3.866432 3.975467 3.076680 2.451193 3.004733 2.357850 0.000000 4.723073 6.704839 6.589393 7.951888 3.372033 3.305896 2.227129 2.233076 1.104203 4.254305 5.698486 6.309806 7.517233 8.123883 8.163359 9.247385 9.282178 9.785010 6.830024 5.978010 6.929794 5.081669 6.175644 5.197943 4.271532 3.627905 2.424600 2.802577 2.402072 2.929713 1.781618 0.000000 4.580604 2.825645 2.566218 4.087505 2.124634 3.377525 2.575724 3.871816 3.363787 1.105213 2.173159 2.736618 3.773542 4.372247 4.811399 5.721197 6.064503 6.455133 3.318767 3.209991 3.532069 3.293090 3.609739 3.475011 3.646543 4.221314 3.531038 2.240351 4.931233 4.048887 3.153174 4.347056 0.000000 5.295260 2.598671 3.849983 5.573898 2.184360 2.617880 3.055155 3.001454 3.185964 1.112575 2.161009 3.486970 5.210016 5.932520 6.147152 7.318890 7.497730 8.012999 4.872200 4.934752 4.717875 4.815078 4.593990 4.629599 2.476784 3.679713 4.048414 3.298813 4.080847 2.794901 2.965175 4.288068 1.788798 0.000000 7.544419 2.053597 3.353292 5.888599 2.691899 3.023413 4.161045 4.345726 4.890849 2.180867 1.104961 2.153322 4.577214 5.736169 5.047747 7.002194 6.456992 7.315719 5.754611 5.910804 6.032239 6.305503 6.420220 6.531725 2.459492 3.557486 4.717175 4.536661 5.173344 4.461678 5.125015 5.917680 3.083042 2.556925 0.000000 8.238996 2.752277 2.121211 4.687452 4.023159 4.936898 5.194780 6.299118 6.397256 3.521417 2.189392 1.106768 2.749965 4.069127 2.864581 5.096708 4.204240 5.155923 5.088182 5.348347 5.802891 6.242015 6.636129 6.810474 4.717222 5.235760 5.561091 5.163340 7.138529 6.607709 6.615490 7.338388 3.784722 4.329938 2.463240 0.000000 7.217648 3.422836 2.137391 4.788557 2.669510 3.795896 3.616277 5.099561 4.991158 2.732275 2.173588 1.106281 2.826251 4.155296 2.956398 5.212676 4.321076 5.285128 4.772747 4.549498 5.613869 5.213694 6.165542 5.966563 3.970010 3.976686 3.822719 3.622935 5.875040 5.645518 5.374365 5.814136 2.945749 3.785934 2.554154 1.827749 0.000000 6.549749 0.993313 2.291576 3.687765 4.143230 5.065588 5.132392 5.894073 5.853623 2.770172 2.001004 2.551697 3.491147 4.050782 4.578596 5.394434 5.805421 6.151220 3.739898 4.515448 3.751596 5.168807 4.517265 5.148832 4.744448 5.879867 5.980323 4.896503 6.950004 5.779452 5.578697 6.915022 2.703776 2.995674 2.863718 2.904906 3.559479 0.000000 8.739392 4.881252 2.772225 4.645254 5.069864 6.219367 5.772941 7.517043 7.256207 4.977014 4.142036 2.612502 2.180856 3.445394 1.093842 3.925657 2.176340 3.443035 5.230791 5.150419 6.382101 6.246252 7.295912 7.214908 6.355220 6.271851 5.816064 5.508636 8.262782 8.075943 7.582354 7.987952 4.883536 6.009845 4.556687 2.381677 2.442632 4.711546 0.000000 7.946755 6.881213 4.542626 2.623613 7.866465 9.334025 7.969627 10.063843 9.196407 7.198146 6.910098 5.882235 3.439946 2.152428 3.925823 1.094361 3.446555 2.196633 3.660323 4.074521 4.759653 5.404687 5.938790 6.189846 9.597728 9.797674 8.352557 7.071578 11.018812 10.391024 8.976175 9.837268 6.359260 7.973117 7.882386 6.081253 6.201032 6.018474 5.019653 0.000000 10.089325 7.066631 4.654986 5.327921 7.335394 8.573449 7.763985 9.776006 9.297635 7.241634 6.516940 4.992972 3.437093 3.909571 2.171193 3.437846 1.095213 2.177829 6.199476 6.094523 7.515430 7.347659 8.563646 8.469567 8.803580 8.577016 7.699075 7.296149 10.503000 10.382815 9.576196 9.909059 6.919748 8.283320 7.023862 4.728374 4.842765 6.684672 2.493614 4.359347 0.000000 9.783282 7.876047 5.325602 4.606102 8.503637 9.910094 8.707292 10.887191 10.146528 8.146526 7.622320 6.249697 3.935405 3.432481 3.448583 2.178544 2.181507 1.094359 5.631216 5.696892 6.911460 7.031544 8.047583 8.079993 10.190812 10.117439 8.813091 7.967083 11.725852 11.392645 10.188563 10.735370 7.520670 9.099663 8.388588 6.181029 6.319733 7.211151 4.347528 2.535120 2.516312 0.000000 4.973042 5.611324 3.262944 2.754399 4.944494 6.423188 4.588976 6.865855 5.763051 4.647417 5.083385 4.383251 2.983933 2.633131 3.839206 3.307795 4.320595 4.106674 2.183205 1.094176 3.450690 2.177178 3.932820 3.427110 6.981080 6.880875 4.952756 3.576884 7.738776 7.330111 5.614261 6.259704 3.686707 5.473475 6.072719 5.195703 4.285931 4.971011 4.534319 3.697763 5.243595 4.926861 0.000000 4.985970 4.570246 4.181920 2.585120 6.294163 7.458919 6.481320 7.693229 6.985844 5.034162 5.226603 5.400994 4.640378 3.966308 6.042868 4.977272 6.747489 6.306461 2.169142 3.441885 1.093703 3.927254 2.185707 3.431223 7.502108 8.372388 7.409218 5.712802 8.781566 7.519965 6.278048 7.809428 4.170661 5.122779 6.271235 5.980677 6.111575 3.666478 6.741448 4.918889 7.835866 7.147456 4.343097 0.000000 2.923726 6.472364 4.916979 4.660040 4.804838 6.034803 3.820888 5.887397 4.451007 4.762959 5.850299 5.710406 5.183655 4.998213 6.084429 5.777978 6.733143 6.607559 3.436061 2.179705 3.927727 1.094059 3.449111 2.177415 6.798043 6.563910 4.252012 2.760332 6.646250 6.321983 4.129849 4.648915 3.820014 5.285495 6.747342 6.743825 5.474085 6.000072 6.544284 6.007297 7.582607 7.382116 2.512375 5.021254 0.000000 2.932033 5.593880 5.576179 4.574914 6.181013 7.120316 5.957181 6.823636 5.939830 5.137219 5.974908 6.528283 6.294979 5.824807 7.678321 6.885996 8.509306 8.173069 3.437618 3.932324 2.179861 3.449144 1.093696 2.179383 7.325062 8.108126 6.956577 5.237184 7.824809 6.528308 4.982513 6.578736 4.286719 4.913804 6.925079 7.370759 6.999768 4.975510 8.237660 6.842837 9.572781 9.032221 5.026489 2.528771 4.348535 0.000000 0.2526854 0.1673169 0.1202479 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= 283 283 283 283 283 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 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= 18528 NPrTT= 93234 LenC2= 16166 LenP2D= 49920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.46D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1475.83671113986 -1475.93340858332 -0.096697443458 -1476.18258480125 -0.249176217930 -1476.18910092259 -0.006516121339 -1476.22430664366 -0.035205721075 -1476.22664048805 -0.002333844390 -1476.22676686380 -0.000126375746 -1476.22679433990 -0.000027476101 -1476.22679935933 -0.000005019427 -1476.22683753996 -0.000038180631 -1476.22683809275 -0.000000552794 -1476.22683804691 0.000000045840 -1476.22683832369 -0.000000276774 -1476.22683833184 -0.000000008155 -1476.22683833248 -0.000000000637 -1476.22683833252 -0.000000000037 -1476.22683833257 -0.000000000052 -1476.22683833 17 1.470892401617e+03 -8.013123772269e+03 2.790497592467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.76657881e-02 -3.96879669e-01 8.69420895e-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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030559657 0.036366759 0.005897274 -0.012686575 -0.004807363 -0.028226939 -0.001778712 0.006748489 -0.005432531 -0.005734208 -0.005545183 -0.002125836 0.016546786 -0.003142135 -0.014260515 -0.011772950 -0.002347639 0.012692541 -0.007188711 -0.003019442 0.014607722 0.000825064 0.009287026 -0.004934517 0.012162282 0.000444168 -0.000490935 -0.002944815 -0.000554979 0.009209823 -0.004190169 0.004664056 0.006405054 0.003425475 0.009950726 0.000918427 0.012189563 -0.006493398 -0.005944901 -0.003220701 -0.009270708 0.000067101 -0.004566413 0.002729706 0.003453814 0.001822295 -0.003422999 -0.001133571 -0.007264440 -0.004906296 0.008060318 0.002858576 -0.012042678 0.003043832 0.000946358 0.003113903 -0.012899204 -0.003253726 -0.006134315 0.001750981 0.000012394 -0.001897634 0.001301220 0.002318053 0.000763893 0.005832827 0.002572922 0.004654851 -0.006341152 -0.013804391 -0.018948631 -0.003834081 -0.000322248 -0.004001306 0.000120336 0.001235398 0.002678664 -0.001966627 0.003312216 0.001820613 -0.000246373 -0.004632278 0.000885076 -0.000414259 -0.001120949 0.001846415 0.000957785 0.000222081 -0.000342678 -0.001738984 -0.001016747 -0.000325464 -0.000406483 0.001268919 0.000584020 0.002076079 -0.006087617 0.004275533 0.002633706 -0.003518748 0.002481805 -0.000217828 0.009499919 -0.003043713 0.003915398 -0.004026340 0.001754624 -0.000165396 -0.002421682 0.002646335 0.002112730 0.003426712 -0.003609090 0.000866210 -0.003462441 0.002963380 0.002011722 0.001818355 -0.000168909 -0.002171375 -0.001903852 -0.001470155 0.002051659 0.000382437 -0.004127376 0.001481555 -0.000932729 -0.002342439 0.002730219 -0.001516343 -0.001410535 -0.001917032 0.000999207 0.000944806 0.001769553 0.000963116 0.001770217 -0.001099344 0.036366759 0.007149421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1476.24605960451 -1476.24608055002 -0.000020945509 -1476.24608051159 0.000000038427 -1476.24608060149 -0.000000089897 -1476.24608060899 -0.000000007508 -1476.24608061181 -0.000000002814 -1476.24608061193 -0.000000000126 -1476.24608061186 0.000000000071 -1476.24608061 8 1.469899019582e+03 -7.914409284810e+03 2.741708293670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704337 -18.809595 -18.806123 -18.752154 -13.987680 -9.980874 -9.980493 -9.974090 -9.968494 -9.956447 -9.951550 -9.928887 -9.928014 -9.923375 -9.921771 -9.919953 -9.919441 -9.919243 -9.915042 -9.914980 -9.913103 -9.913053 -9.890807 -9.888361 -9.183301 -7.009032 -6.995333 -6.995049 -0.996841 -0.977670 -0.921346 -0.842821 -0.813434 -0.789259 -0.763325 -0.718757 -0.702663 -0.696137 -0.692352 -0.670715 -0.657084 -0.648039 -0.622448 -0.584720 -0.573418 -0.567918 -0.542571 -0.535801 -0.516601 -0.511665 -0.503850 -0.480684 -0.455978 -0.451142 -0.440774 -0.439022 -0.436015 -0.425813 -0.418699 -0.413929 -0.410830 -0.408883 -0.399762 -0.397115 -0.376034 -0.370959 -0.368800 -0.363813 -0.353385 -0.351032 -0.342219 -0.338448 -0.337494 -0.333829 -0.319670 -0.316445 -0.312066 -0.304171 -0.298888 -0.296025 -0.295223 -0.289727 -0.275126 -0.271055 -0.270424 -0.268817 -0.245226 -0.234282 -0.217575 -0.209437 -0.199578 -0.166038 -0.057698 -0.051289 -0.040604 -0.038218 -0.016868 0.016769 0.057819 0.062635 0.080165 0.083679 0.087312 0.089276 0.093374 0.094136 0.104175 0.106928 0.110360 0.114149 0.117400 0.120384 0.126041 0.135045 0.136459 0.140702 0.144286 0.148729 0.151280 0.155399 0.159924 0.162775 0.169352 0.177361 0.185484 0.193726 0.196512 0.202070 0.206977 0.208512 0.214839 0.216710 0.226903 0.232704 0.237875 0.239444 0.252917 0.257122 0.261910 0.265335 0.272397 0.278215 0.281181 0.285599 0.291965 0.293628 0.300046 0.303961 0.309079 0.315403 0.321909 0.332285 0.334424 0.340361 0.343857 0.350101 0.352165 0.362575 0.364525 0.366442 0.368800 0.374143 0.380042 0.380860 0.383928 0.386811 0.391691 0.396766 0.402609 0.410453 0.413265 0.415311 0.422451 0.424688 0.430711 0.431896 0.443397 0.448238 0.452166 0.456672 0.464666 0.470621 0.472265 0.481119 0.492165 0.501330 0.515058 0.517212 0.525629 0.538040 0.563218 0.567525 0.585748 0.596151 0.605853 0.606824 0.611685 0.618248 0.636545 0.644232 0.652989 0.656609 0.668607 0.688940 0.698415 0.702347 0.720780 0.730756 0.750931 0.775430 0.784561 0.818740 0.830406 0.843914 0.859828 0.877674 0.883230 0.899602 0.911692 0.916504 0.917872 0.936921 0.941891 0.948954 0.958264 0.962397 0.977924 0.995539 0.997894 1.007470 1.020754 1.030558 1.048388 1.055175 1.061692 1.067596 1.084553 1.102773 1.107737 1.120919 1.138239 1.148465 1.160826 1.176533 1.187527 1.195181 1.203984 1.209930 1.232625 1.246025 1.256713 1.287899 1.322243 1.336059 1.360360 1.368929 1.403618 1.464851 1.475812 1.525381 1.532663 1.736322 1.796920 1.829051 5.879550 5.906425 5.909503 8.805851 22.250830 22.294286 22.476790 22.493630 22.502668 22.522229 22.561991 22.570729 22.600445 22.602451 22.608445 22.629663 22.636087 22.651835 22.669984 22.680090 22.687104 22.755800 22.762563 31.539075 41.524704 41.561947 41.577982 217.707457 137.016915 29.115639 29.115841 29.118444 22.049617 15.955537 15.957113 15.955497 15.956668 15.957620 15.958511 15.954992 15.955213 15.954492 15.954519 15.954576 15.954634 15.955830 15.958189 15.956094 15.957030 15.957955 15.958586 15.958267 21.398169 20.479208 20.497587 20.497570 2.473861 2.589105 2.531836 1.675868 1.856203 1.655564 2.290088 1.622147 1.722217 1.716583 1.614285 1.819258 1.921782 1.441234 1.574903 1.634648 1.544729 1.655299 1.562509 1.572950 1.353150 1.400760 1.468176 1.536519 1.342906 1.564397 1.263729 1.200390 1.474344 1.363163 1.381309 1.249286 1.245736 1.269846 1.353019 1.188154 1.280232 1.402491 1.278492 1.355792 1.631603 1.583767 1.572954 1.458768 1.372687 1.316642 1.445331 1.644367 1.722167 1.312588 1.297432 2.039862 1.352868 1.513814 1.279794 2.147958 2.280249 1.879802 1.151591 1.373643 2.251670 1.810068 1.827231 1.775374 1.387728 1.521088 1.618830 1.683707 2.651994 2.037389 1.448378 2.061787 1.629169 1.620623 1.155929 1.654436 1.586872 1.238221 1.263249 1.204003 1.590200 1.368248 1.296927 1.345856 1.230991 1.411682 1.437535 1.299434 1.464252 1.487281 1.337434 1.291438 1.680506 1.676757 1.528628 1.821512 1.279324 1.321518 1.538959 1.618781 1.401489 1.483547 1.698826 1.404194 1.534137 1.227549 1.488872 1.579067 1.344443 1.273353 1.378405 1.789001 1.434626 1.448568 1.523818 1.408448 1.332431 1.450365 1.582160 1.543020 1.564036 1.694286 1.431562 1.525004 1.666254 1.695398 1.775003 1.816417 1.752015 1.607901 1.857930 1.676773 2.141073 1.647430 1.962015 2.150234 1.767928 1.861610 1.623111 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22403 0.97456 1.01045 1.08671 0.92999 1.79399 1.79046 1.80310 0.22837 0.22851 0.22731 0.80771 0.76419 0.92743 0.81411 0.74192 0.96926 1.13235 0.85946 0.94529 0.91749 1.23915 1.17546 1.02175 0.44980 0.38306 0.32557 1.13228 0.85941 0.93719 0.91312 1.18503 1.01546 1.24099 0.36686 0.22066 0.43154 1.13227 0.85941 0.93881 0.91429 1.13491 1.16120 1.15223 0.32854 0.33016 0.34861 1.15947 0.83083 0.83664 0.74635 1.00277 1.01135 0.97707 0.19879 0.19393 0.13795 1.17438 0.81416 0.73535 0.63505 0.89462 0.77605 0.94535 0.13433 0.07413 0.24838 1.17438 0.81412 0.73458 0.63969 0.80409 0.90598 0.90765 0.10342 0.18071 0.18149 1.17434 0.81427 0.72665 0.61108 0.83215 0.89103 0.92219 0.07517 0.15182 0.24154 1.17433 0.81426 0.72693 0.61044 0.88388 0.84601 0.91843 0.14535 0.08837 0.23139 1.17434 0.81412 0.73205 0.64739 0.90423 0.91493 0.81339 0.12817 0.15811 0.08313 1.17447 0.81391 0.74395 0.56336 0.93396 0.89491 0.71001 0.16567 0.09481 0.03536 1.17442 0.81407 0.74899 0.62746 0.81456 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-0.01615 0.51710 0.26537 0.51747 0.25628 0.51700 0.27431 0.51829 0.23373 0.51507 0.26615 0.51582 0.25700 0.51503 0.24911 0.51435 0.27085 0.51314 0.25773 0.51273 0.26103 0.51689 0.26201 0.51290 0.25589 0.50735 0.24859 0.48106 0.16164 0.51506 0.22837 0.51107 0.22957 0.51531 0.25589 0.51493 0.25200 0.51106 0.22304 0.51041 0.22621 0.51132 0.22760 0.51119 0.23074 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 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.065903 -0.449387 -0.302539 -0.300441 -0.095143 -0.431801 -0.446111 -0.440251 -0.439391 -0.369868 -0.130401 -0.320957 0.299421 0.138659 -0.335631 -0.334540 -0.235531 -0.229498 0.382064 -0.333344 -0.379323 -0.205383 -0.178273 -0.128772 0.217534 0.226254 0.208690 0.247976 0.218785 0.227185 0.235858 0.214795 0.229129 0.226237 0.221099 0.231217 0.244063 0.357305 0.256567 0.259359 0.228798 0.233068 0.265897 0.263379 0.261076 0.258072 0.00000 -3.82060553e-01 -2.60826587e-01 1.14414364e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9711 -0.6630 2.9081 3.1368 -155.8145 -139.2670 -146.6644 -0.8331 -8.2866 -0.9003 -8.5658 7.9816 0.5842 -0.8331 -8.2866 -0.9003 -130.5067 -98.1755 48.5838 -40.2098 -42.8342 56.7021 2.9313 -29.0566 58.9158 6.0401 -4423.8238 -6295.5834 -1436.3362 -489.5637 396.3851 -509.9680 -177.0034 337.2814 -67.7370 -1863.8873 -955.0901 -1358.1953 -42.6745 87.0819 -79.4127 0 -1476.2460806 6.725E-9 1.183E-5 -6.3684786,5.934139,0.4343396,-0.6193924,-6.1608747,-0.6693288 C01 [X(C19H22Cl1N1O3)] -0.3820606 -0.2608266 1.1441436 @ 0.000016253 0.000006015 0.000012529 0.000015224 0.000023890 -0.000014965 -0.000004857 -0.000003580 -0.000010119 -0.000021832 0.000005301 -0.000017924 -0.000018441 -0.000015949 0.000026052 0.000001354 0.000045798 0.000010087 0.000030749 0.000026583 0.000020186 -0.000011035 -0.000014131 -0.000008234 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-0.000003026 -0.000000934 0.000000158 -0.000007034 -0.000006509 0.000004415 -0.000009318 0.000001836 -0.000016231 0.000003173 -0.000008635 0.000005190 -0.000007088 -0.000004872 -0.000002431 0.000003747 -0.000013369 0.000005633 -0.000006067 -0.000010132 0.000001466 -0.000001435 -0.000000594 0.000000380 0.000006388 0.000008847 -0.000001740 0.000005670 -0.000004846 -0.000004119 0.000010862 0.000011133 -0.000004021 0.000010059 325.6611999999998 AuxInfo=1/0/N:17,18,8,9,15,16,22,23,20,21,6,7,10,12,24,11,19,13,14,1,5,2,3,4/E:(3,4)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3/rA:46ClOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s2s10;s3s11;s3;s4s13;s13;s14;s15;s16s17;s4;s19;s19;s20;s21;s1s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s2;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000213398 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H22ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.6611999999998 0 1 AuxInfo=1/0/N:17,18,8,9,15,16,22,23,20,21,6,7,10,12,24,11,19,13,14,1,5,2,3,4/E:(3,4)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3/rA:46ClOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s2s10;s3s11;s3;s4s13;s13;s14;s15;s16s17;s4;s19;s19;s20;s21;s1s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s2;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29806.inp" -scrdir="/scratch/" chk=000213398-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213398 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000253 0.000060 0.115088 0.025517 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.576307e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2226.5558332882 292 676 292 92 92 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 0 325.6611999999998 AuxInfo=1/0/N:17,18,8,9,15,16,22,23,20,21,6,7,10,12,24,11,19,13,14,1,5,2,3,4/E:(3,4)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3/rA:46ClOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s2s10;s3s11;s3;s4s13;s13;s14;s15;s16s17;s4;s19;s19;s20;s21;s1s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s2;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.950849 0.000000 6.477240 2.776575 0.000000 6.034086 4.616628 2.755687 0.000000 5.753307 3.787033 3.755034 5.919369 0.000000 6.569565 4.475386 5.080542 7.323797 1.494953 0.000000 4.858277 4.975208 4.466929 6.147078 1.492063 2.340713 0.000000 5.855722 5.403969 6.072295 7.937636 2.463283 1.573675 2.462037 0.000000 4.545266 5.614541 5.687464 7.172157 2.443940 2.483325 1.563589 1.564658 0.000000 5.383650 2.490167 2.968844 4.967603 1.489018 2.492331 2.510679 3.242021 3.187552 0.000000 6.712320 1.469430 2.392024 4.821326 2.497465 3.307834 3.799725 4.450066 4.649478 1.549408 0.000000 7.187849 2.469937 1.483024 4.234889 3.068552 4.165689 4.152297 5.421768 5.374234 2.558039 1.533354 0.000000 7.149015 4.062796 1.394057 2.470570 4.853989 6.233610 5.370828 7.242559 6.720735 4.280085 3.716194 2.479636 0.000000 6.894584 4.841883 2.390702 1.421330 5.828071 7.265687 6.124583 8.085734 7.375034 5.117328 4.763119 3.760381 1.426232 0.000000 8.315743 4.966067 2.491715 3.752107 5.409750 6.701691 5.964182 7.869439 7.434247 5.133299 4.418486 2.929111 1.414875 2.448884 0.000000 7.874004 6.178441 3.693036 2.430779 7.062902 8.514306 7.266967 9.353816 8.576407 6.468603 6.081701 4.937489 2.460749 1.404824 2.831855 0.000000 9.140509 6.281887 3.759819 4.232923 6.724558 8.042613 7.132560 9.170691 8.628320 6.484375 5.820882 4.342108 2.449800 2.814371 1.414530 2.443117 0.000000 8.953210 6.802911 4.231677 3.729651 7.457838 8.863802 7.720403 9.849302 9.150340 7.062837 6.532693 5.176612 2.841067 2.442198 2.455784 1.415351 1.411752 0.000000 4.621978 4.595601 2.983992 1.414451 5.259035 6.650374 5.242009 7.026945 6.109260 4.353726 4.651497 4.358821 3.136788 2.445797 4.473216 3.506399 5.125306 4.744890 0.000000 4.112809 5.206198 3.282273 2.487881 4.806166 6.241603 4.456844 6.531576 5.415098 4.278200 4.862552 4.468885 3.357776 2.916247 4.477097 3.818967 5.104295 4.840879 1.413809 0.000000 4.113205 4.600860 3.836547 2.396256 5.630466 6.863151 5.631457 7.032147 6.173270 4.521747 4.953562 5.068160 4.302766 3.683671 5.699444 4.745028 6.433321 6.043520 1.413232 2.459149 0.000000 2.795972 5.738210 4.284839 3.759482 4.721941 6.015935 4.024818 5.966835 4.664274 4.345618 5.322217 5.241286 4.621619 4.318122 5.705161 5.215527 6.405425 6.204188 2.440719 1.412420 2.833745 0.000000 2.800550 5.195666 4.723822 3.700339 5.560463 6.660119 5.298375 6.512790 5.528741 4.587123 5.406372 5.761613 5.348560 4.870171 6.708016 5.927855 7.508139 7.182594 2.442486 2.838657 1.411115 2.460588 0.000000 1.827223 5.713914 4.889248 4.207197 5.105172 6.225281 4.495900 5.950694 4.726321 4.483647 5.558957 5.816721 5.456725 5.101628 6.688122 6.101688 7.474788 7.230216 2.794989 2.432957 2.430247 1.407885 1.409445 0.000000 7.161696 3.993283 5.154921 7.492422 2.146810 1.103901 3.303894 2.246563 3.378915 2.587852 3.015129 4.111997 6.396176 7.471706 6.880745 8.763558 8.271159 9.122652 6.937643 6.741406 7.052384 6.631783 6.948887 6.725880 0.000000 7.374788 5.272532 5.611677 7.985904 2.127572 1.106592 2.765423 2.212130 3.071237 3.385108 3.981315 4.562741 6.629187 7.756627 6.881545 8.918428 8.173052 9.108945 7.380254 6.855002 7.738314 6.674044 7.579987 7.044263 1.786102 0.000000 5.635389 5.793528 5.023418 6.796339 2.119475 2.709914 1.108033 2.942424 2.200593 3.412787 4.485571 4.592167 5.749998 6.580494 6.108987 7.600278 7.195672 7.880744 5.972130 5.038472 6.524538 4.660740 6.239612 5.328934 3.767995 2.679320 0.000000 4.147719 4.956975 4.013055 5.301340 2.146071 3.317153 1.102227 3.413561 2.245084 2.651553 3.919866 4.069504 4.786552 5.344877 5.504245 6.448189 6.579340 7.003248 4.314797 3.413606 4.783027 2.952711 4.468334 3.576596 4.163234 3.806413 1.789761 0.000000 6.615715 6.414008 7.046336 8.971862 3.327841 2.219828 3.183969 1.104386 2.226570 4.287689 5.405598 6.307277 8.167740 9.055517 8.689776 10.286133 9.968988 10.707722 8.055304 7.471372 8.095255 6.851031 7.528306 6.877991 2.862056 2.373242 3.337486 4.199708 0.000000 5.828573 5.256786 6.360549 8.097413 3.083528 2.225985 3.265714 1.104022 2.215135 3.400497 4.571791 5.768850 7.627147 8.401884 8.378871 9.730332 9.714289 10.331340 7.169970 6.852576 6.965496 6.259330 6.384421 6.001857 2.428388 3.051919 3.936398 4.055662 1.779146 0.000000 3.648168 5.446022 5.660593 6.808080 2.954291 3.180834 2.204557 2.213105 1.104857 3.188159 4.729669 5.567763 6.735131 7.219083 7.627734 8.456505 8.808526 9.187222 5.643423 5.072311 5.490893 4.191631 4.692010 3.961784 3.866433 3.975468 3.076681 2.451194 3.004734 2.357851 0.000000 4.723072 6.704839 6.589393 7.951888 3.372033 3.305896 2.227129 2.233076 1.104203 4.254305 5.698486 6.309806 7.517232 8.123883 8.163360 9.247385 9.282178 9.785010 6.830024 5.978010 6.929793 5.081669 6.175644 5.197943 4.271532 3.627905 2.424601 2.802577 2.402072 2.929713 1.781618 0.000000 4.580604 2.825645 2.566219 4.087506 2.124634 3.377524 2.575724 3.871816 3.363787 1.105213 2.173159 2.736618 3.773541 4.372248 4.811400 5.721197 6.064503 6.455133 3.318768 3.209992 3.532070 3.293090 3.609739 3.475011 3.646542 4.221314 3.531037 2.240351 4.931233 4.048887 3.153174 4.347055 0.000000 5.295259 2.598671 3.849984 5.573898 2.184360 2.617879 3.055154 3.001454 3.185964 1.112575 2.161009 3.486970 5.210016 5.932520 6.147152 7.318890 7.497730 8.012999 4.872200 4.934752 4.717875 4.815078 4.593990 4.629598 2.476784 3.679713 4.048414 3.298813 4.080847 2.794901 2.965175 4.288067 1.788797 0.000000 7.544418 2.053597 3.353293 5.888599 2.691899 3.023412 4.161045 4.345726 4.890849 2.180867 1.104961 2.153322 4.577215 5.736169 5.047748 7.002194 6.456993 7.315720 5.754612 5.910804 6.032239 6.305503 6.420220 6.531724 2.459491 3.557486 4.717175 4.536661 5.173344 4.461677 5.125015 5.917680 3.083041 2.556925 0.000000 8.238996 2.752277 2.121212 4.687452 4.023159 4.936898 5.194780 6.299118 6.397257 3.521417 2.189392 1.106768 2.749966 4.069128 2.864581 5.096709 4.204240 5.155924 5.088183 5.348347 5.802892 6.242015 6.636129 6.810474 4.717221 5.235761 5.561090 5.163340 7.138529 6.607709 6.615490 7.338388 3.784722 4.329938 2.463240 0.000000 7.217648 3.422836 2.137391 4.788557 2.669511 3.795896 3.616277 5.099561 4.991159 2.732275 2.173587 1.106280 2.826251 4.155297 2.956399 5.212676 4.321077 5.285128 4.772748 4.549498 5.613869 5.213694 6.165543 5.966563 3.970009 3.976687 3.822719 3.622935 5.875040 5.645518 5.374365 5.814136 2.945749 3.785934 2.554154 1.827749 0.000000 6.549749 0.993314 2.291577 3.687765 4.143230 5.065588 5.132392 5.894073 5.853623 2.770172 2.001005 2.551698 3.491147 4.050782 4.578596 5.394433 5.805421 6.151220 3.739898 4.515448 3.751596 5.168807 4.517265 5.148831 4.744448 5.879868 5.980323 4.896503 6.950005 5.779452 5.578697 6.915022 2.703777 2.995674 2.863718 2.904907 3.559479 0.000000 8.739392 4.881252 2.772225 4.645254 5.069864 6.219367 5.772941 7.517044 7.256208 4.977015 4.142036 2.612503 2.180856 3.445394 1.093842 3.925657 2.176340 3.443035 5.230791 5.150419 6.382101 6.246252 7.295912 7.214908 6.355220 6.271851 5.816064 5.508636 8.262782 8.075943 7.582354 7.987952 4.883536 6.009845 4.556688 2.381678 2.442633 4.711546 0.000000 7.946755 6.881213 4.542626 2.623612 7.866465 9.334025 7.969627 10.063843 9.196407 7.198147 6.910098 5.882235 3.439946 2.152428 3.925823 1.094361 3.446555 2.196633 3.660323 4.074521 4.759653 5.404687 5.938790 6.189846 9.597727 9.797675 8.352557 7.071578 11.018812 10.391024 8.976175 9.837268 6.359261 7.973117 7.882386 6.081253 6.201033 6.018474 5.019653 0.000000 10.089325 7.066631 4.654985 5.327921 7.335393 8.573448 7.763984 9.776006 9.297635 7.241633 6.516939 4.992972 3.437093 3.909571 2.171192 3.437846 1.095213 2.177829 6.199475 6.094522 7.515430 7.347658 8.563646 8.469567 8.803579 8.577016 7.699074 7.296148 10.503000 10.382814 9.576196 9.909059 6.919748 8.283319 7.023862 4.728374 4.842764 6.684671 2.493613 4.359347 0.000000 9.783282 7.876047 5.325602 4.606102 8.503636 9.910093 8.707292 10.887191 10.146528 8.146526 7.622320 6.249697 3.935405 3.432481 3.448583 2.178544 2.181507 1.094359 5.631216 5.696892 6.911460 7.031544 8.047583 8.079993 10.190811 10.117440 8.813091 7.967083 11.725852 11.392644 10.188563 10.735370 7.520670 9.099663 8.388589 6.181030 6.319733 7.211151 4.347528 2.535120 2.516312 0.000000 4.973042 5.611324 3.262944 2.754399 4.944493 6.423188 4.588975 6.865855 5.763051 4.647417 5.083386 4.383251 2.983932 2.633131 3.839206 3.307795 4.320595 4.106674 2.183205 1.094176 3.450690 2.177178 3.932820 3.427110 6.981080 6.880875 4.952755 3.576884 7.738776 7.330111 5.614261 6.259703 3.686707 5.473475 6.072719 5.195703 4.285931 4.971011 4.534319 3.697763 5.243594 4.926860 0.000000 4.985970 4.570246 4.181920 2.585121 6.294163 7.458919 6.481320 7.693229 6.985844 5.034162 5.226603 5.400995 4.640378 3.966308 6.042868 4.977272 6.747489 6.306462 2.169142 3.441885 1.093703 3.927254 2.185707 3.431223 7.502108 8.372389 7.409218 5.712802 8.781566 7.519965 6.278047 7.809428 4.170661 5.122779 6.271234 5.980678 6.111575 3.666477 6.741448 4.918889 7.835865 7.147456 4.343097 0.000000 2.923726 6.472364 4.916980 4.660040 4.804838 6.034803 3.820888 5.887398 4.451008 4.762959 5.850300 5.710407 5.183654 4.998214 6.084430 5.777978 6.733144 6.607559 3.436061 2.179706 3.927727 1.094060 3.449111 2.177416 6.798043 6.563911 4.252013 2.760332 6.646250 6.321983 4.129849 4.648914 3.820014 5.285496 6.747342 6.743826 5.474086 6.000072 6.544285 6.007297 7.582607 7.382116 2.512376 5.021254 0.000000 2.932033 5.593880 5.576179 4.574915 6.181012 7.120315 5.957181 6.823636 5.939829 5.137218 5.974908 6.528283 6.294979 5.824807 7.678321 6.885996 8.509306 8.173070 3.437618 3.932324 2.179861 3.449143 1.093695 2.179383 7.325061 8.108126 6.956577 5.237184 7.824809 6.528307 4.982512 6.578735 4.286719 4.913804 6.925078 7.370759 6.999768 4.975509 8.237660 6.842838 9.572780 9.032221 5.026490 2.528771 4.348536 0.000000 C19H22ClNO3 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 0 325.6611999999998 AuxInfo=1/0/N:17,18,8,9,15,16,22,23,20,21,6,7,10,12,24,11,19,13,14,1,5,2,3,4/E:(3,4)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3/rA:46ClOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s2s10;s3s11;s3;s4s13;s13;s14;s15;s16s17;s4;s19;s19;s20;s21;s1s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s2;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2526854 0.1673169 0.1202479 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= 18528 NPrTT= 93234 LenC2= 16166 LenP2D= 49920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.46D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1475.88151386916 -1475.96452709794 -0.083013228778 -1476.19728011764 -0.232753019697 -1476.20999521719 -0.012715099551 -1476.24344635103 -0.033451133848 -1476.24581889308 -0.002372542041 -1476.24596075701 -0.000141863934 -1476.24598873041 -0.000027973400 -1476.24599554277 -0.000006812355 -1476.24601933233 -0.000023789564 -1476.24602622144 -0.000006889110 -1476.24602542475 0.000000796694 -1476.24602642292 -0.000000998173 -1476.24602643155 -0.000000008636 -1476.24602643257 -0.000000001019 -1476.24602643267 -0.000000000093 -1476.24602643269 -0.000000000028 -1476.24602643 17 1.469899117965e+03 -7.914408862704e+03 2.741707885017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278422 IEndB= 278422 NGot= 402653184 MDV= 402476959 LenX= 402476959 LenY= 402391254 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= 402652428 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= 780000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 4.57D+02 8.15D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.08D+02 1.98D+00. 138 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 8.37D-01 1.26D-01. 138 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 5.49D-04 2.53D-03. 86 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 8.68D-08 2.05D-05. 7 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 1.00D-11 3.11D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.95D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 648 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.409 20.627 206.226 15.967 13.664 182.367 479.528 38.863 353.174 35.076 43.391 363.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9048.500S 2017-11-17T05:08:27.000+01:00 -100.70435 -18.80960 -18.80614 -18.75216 -13.98768 -9.98089 -9.98049 -9.97409 -9.96850 -9.95645 -9.95155 -9.92889 -9.92802 -9.92338 -9.92177 -9.91995 -9.91944 -9.91924 -9.91504 -9.91498 -9.91311 -9.91305 -9.89080 -9.88835 -9.18331 -7.00904 -6.99534 -6.99506 -0.99685 -0.97768 -0.92135 -0.84282 -0.81344 -0.78925 -0.76333 -0.71876 -0.70266 -0.69614 -0.69235 -0.67072 -0.65709 -0.64804 -0.62245 -0.58472 -0.57342 -0.56792 -0.54257 -0.53580 -0.51660 -0.51166 -0.50385 -0.48068 -0.45598 -0.45114 -0.44077 -0.43902 -0.43602 -0.42581 -0.41871 -0.41393 -0.41082 -0.40889 -0.39976 -0.39712 -0.37603 -0.37096 -0.36880 -0.36381 -0.35339 -0.35103 -0.34222 -0.33845 -0.33750 -0.33383 -0.31967 -0.31645 -0.31207 -0.30417 -0.29889 -0.29603 -0.29522 -0.28973 -0.27513 -0.27106 -0.27043 -0.26882 -0.24523 -0.23428 -0.21758 -0.20944 -0.19958 -0.16604 -0.05770 -0.05129 -0.04060 -0.03822 -0.01688 0.01677 0.05782 0.06263 0.08016 0.08369 0.08731 0.08928 0.09337 0.09413 0.10417 0.10693 0.11036 0.11415 0.11739 0.12038 0.12604 0.13504 0.13646 0.14070 0.14428 0.14872 0.15127 0.15540 0.15992 0.16277 0.16935 0.17736 0.18548 0.19373 0.19650 0.20208 0.20699 0.20850 0.21483 0.21671 0.22690 0.23268 0.23788 0.23944 0.25288 0.25712 0.26191 0.26531 0.27238 0.27819 0.28115 0.28560 0.29198 0.29361 0.30004 0.30395 0.30905 0.31540 0.32191 0.33225 0.33443 0.34036 0.34387 0.35007 0.35215 0.36257 0.36450 0.36644 0.36879 0.37416 0.38003 0.38084 0.38393 0.38682 0.39171 0.39676 0.40261 0.41043 0.41325 0.41532 0.42245 0.42471 0.43068 0.43186 0.44339 0.44822 0.45217 0.45670 0.46466 0.47060 0.47225 0.48112 0.49214 0.50131 0.51505 0.51714 0.52566 0.53802 0.56319 0.56755 0.58572 0.59613 0.60585 0.60682 0.61168 0.61822 0.63650 0.64421 0.65299 0.65661 0.66860 0.68893 0.69841 0.70234 0.72083 0.73078 0.75097 0.77543 0.78455 0.81875 0.83041 0.84392 0.85981 0.87767 0.88326 0.89961 0.91169 0.91650 0.91787 0.93692 0.94187 0.94896 0.95827 0.96239 0.97794 0.99553 0.99789 1.00746 1.02075 1.03056 1.04838 1.05516 1.06169 1.06759 1.08454 1.10277 1.10773 1.12092 1.13823 1.14844 1.16082 1.17652 1.18754 1.19516 1.20400 1.20992 1.23261 1.24603 1.25670 1.28791 1.32223 1.33605 1.36035 1.36894 1.40362 1.46485 1.47581 1.52537 1.53266 1.73633 1.79691 1.82905 5.87954 5.90646 5.90950 8.80584 22.25083 22.29428 22.47680 22.49363 22.50267 22.52223 22.56199 22.57073 22.60044 22.60246 22.60844 22.62967 22.63608 22.65183 22.66998 22.68009 22.68711 22.75580 22.76256 31.53907 41.52470 41.56194 41.57798 217.70745 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 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.065883 -0.449379 -0.302397 -0.300440 -0.095122 -0.431792 -0.446191 -0.440263 -0.439138 -0.370179 -0.130338 -0.321024 0.299091 0.138410 -0.335207 -0.334419 -0.235583 -0.229478 0.382114 -0.333142 -0.379481 -0.205415 -0.178243 -0.128859 0.217534 0.226234 0.208696 0.248035 0.218757 0.227177 0.235781 0.214747 0.229223 0.226279 0.221141 0.231239 0.244094 0.357282 0.256484 0.259306 0.228806 0.233053 0.265920 0.263412 0.261097 0.258061 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 Cl O O O N C C C C C C C C C C C C C C C C C C C -0.065883 -0.092097 -0.302397 -0.300440 -0.095122 0.011977 0.010540 0.005670 0.011390 0.085324 0.090803 0.154310 0.299091 0.138410 -0.078723 -0.075113 -0.006777 0.003574 0.382114 -0.067222 -0.116069 0.055682 0.079818 -0.128859 0.00000 -3.74799742e-01 -6.11551557e-01 -1.00402625e+00 2.90409266e+02 2.06268918e+01 2.06225520e+02 1.59671093e+01 1.36641484e+01 1.82366684e+02 -9.3265 -7.0619 -2.7134 -0.0010 -0.0005 0.0011 12.8794 22.3411 24.1609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1255 21.8438 23.8411 35.7610 42.6344 48.7230 61.5480 68.9433 80.1615 97.5098 123.2496 130.2223 169.3182 170.6474 211.4232 233.8101 266.1721 283.3376 310.7960 318.8967 337.2830 394.4313 398.9211 413.6045 417.6097 422.3789 437.4072 452.7090 486.4844 490.1432 517.3668 544.9332 597.7211 619.1712 620.9508 625.6116 633.0615 651.4343 690.5841 720.1555 749.0341 760.4323 764.8761 798.0146 811.3419 824.8085 829.7042 835.6383 845.2809 852.7496 856.3605 877.3947 906.3134 919.7618 928.9947 936.1582 937.5484 949.0852 953.1801 970.7950 980.8588 992.0117 1022.4904 1034.3970 1052.5222 1064.1161 1066.9453 1071.9978 1088.7313 1096.8923 1102.1296 1130.4816 1157.5014 1166.7171 1172.4679 1173.3470 1184.3551 1199.0298 1217.5307 1221.4835 1232.4259 1251.2576 1251.8354 1266.4054 1267.7938 1282.7561 1284.9175 1300.4253 1316.7268 1317.8300 1331.9268 1347.9744 1366.3571 1370.4973 1376.8557 1382.5142 1400.3578 1436.4008 1452.3075 1461.3582 1464.1358 1465.3639 1472.8692 1479.0792 1484.1833 1489.5259 1583.9579 1588.8464 1596.7154 1610.9225 2936.0009 2981.9437 2986.8748 2991.1795 3004.8532 3019.5734 3037.7761 3052.3143 3055.8191 3063.5033 3068.5536 3079.7688 3090.5203 3138.5594 3150.9820 3153.5758 3159.5262 3165.3210 3170.1998 3176.8540 3178.9843 3530.7995 5.4616 4.6952 5.1920 2.1380 3.8016 4.0285 5.2776 3.6899 5.5740 3.6801 6.1756 3.3223 5.4671 4.1249 4.6404 5.4057 5.9483 6.4953 5.6344 2.7718 6.1591 3.2675 2.6633 2.7270 1.3270 3.2654 2.1593 3.7307 3.7983 3.5630 4.3295 4.4475 5.8057 4.4007 2.9695 4.1092 5.9234 3.0283 3.7807 4.5369 2.0546 1.7976 1.9283 4.5591 1.2583 1.5846 2.0375 3.1871 1.4904 2.5354 3.5136 3.5498 2.5387 2.3027 1.4797 1.7053 1.3768 2.7712 1.3443 1.3071 2.4265 4.0045 2.7851 2.0317 2.5310 2.0847 2.5410 1.8625 2.0193 2.3761 1.3063 1.9446 1.5704 1.1980 1.3834 1.3390 1.2113 2.9158 1.1760 1.4034 1.3590 1.3948 2.7205 1.3625 1.4993 1.2554 1.3119 1.2622 1.3793 1.3521 1.3438 1.3169 1.4815 5.0717 1.3767 5.3224 3.9501 2.2749 1.1852 1.0812 1.1314 2.1695 1.0803 1.1065 2.3265 1.1048 6.7846 7.5721 7.0057 7.0185 1.0670 1.0670 1.0551 1.0641 1.0589 1.0637 1.0874 1.0976 1.0972 1.1087 1.1022 1.0998 1.1047 1.0857 1.0882 1.0900 1.0887 1.0942 1.0970 1.1004 1.0977 1.0653 0.0005 0.0013 0.0017 0.0016 0.0041 0.0056 0.0118 0.0103 0.0211 0.0206 0.0553 0.0332 0.0923 0.0708 0.1222 0.1741 0.2483 0.3072 0.3207 0.1661 0.4128 0.2995 0.2497 0.2749 0.1364 0.3432 0.2434 0.4505 0.5296 0.5043 0.6828 0.7781 1.2221 0.9940 0.6746 0.9476 1.3987 0.7572 1.0623 1.3863 0.6792 0.6124 0.6647 1.7106 0.4880 0.6352 0.8264 1.3112 0.6274 1.0863 1.5181 1.6101 1.2286 1.1477 0.7524 0.8805 0.7130 1.4707 0.7196 0.7258 1.3755 2.3218 1.7156 1.2808 1.6520 1.3908 1.7043 1.2610 1.4102 1.6844 0.9349 1.4642 1.2396 0.9608 1.1205 1.0861 1.0011 2.4698 1.0271 1.2337 1.2161 1.2867 2.5119 1.2874 1.4198 1.2171 1.2761 1.2576 1.4090 1.3835 1.4046 1.4099 1.6296 5.6126 1.5377 5.9937 4.5639 2.7654 1.4728 1.3604 1.4290 2.7448 1.3807 1.4262 3.0194 1.4442 10.0292 11.2624 10.5234 10.7310 5.4192 5.5898 5.5460 5.6093 5.6333 5.7144 5.9120 6.0249 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