Gaussian 09 GINC-KIMIK2024 CBGUSER 000051190 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:12,20,15,16,17,18,7,8,9,10,11,5,6,14,19,13,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,14.3,15.3,16.3,19.1/rA:42O1ONNCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s3s6;s4s5;s4s6;s3;s1s4;s13;s14;s14;s15;s16;s2s17s18;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4771.inp" -scrdir="/scratch/" chk=000051190.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051190 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 20 13 19 20 8 9 12 10 11 13 7 8 10 21 7 9 11 22 23 24 25 26 27 28 29 30 31 32 33 34 35 14 15 16 17 36 18 37 19 38 19 39 40 41 42 1.2298 1.3609 1.4269 1.47 1.4702 1.4601 1.474 1.4675 1.3992 1.5284 1.5449 1.5409 1.0969 1.5287 1.5449 1.5393 1.0969 1.0966 1.0968 1.0984 1.0972 1.0971 1.0984 1.0924 1.097 1.097 1.0953 1.0956 1.0958 1.0956 1.467 1.3923 1.3926 1.3948 1.0867 1.3948 1.087 1.395 1.0866 1.3949 1.0846 1.0948 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 8 8 9 10 10 11 7 7 7 8 8 10 7 7 7 9 9 11 5 5 5 6 6 23 3 3 3 5 5 25 3 3 3 6 6 27 4 4 4 5 5 29 4 4 4 6 6 31 3 3 3 33 33 34 1 1 4 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 2 2 17 2 2 2 40 40 41 2 3 3 3 4 4 4 5 5 5 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 20 20 20 20 9 12 12 11 13 13 8 10 21 10 21 21 9 11 22 11 22 22 6 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 33 34 35 34 35 35 4 14 14 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 17 18 18 40 41 42 41 42 42 117.0791 112.0865 111.1559 111.1736 116.2722 124.7271 118.8344 109.2041 109.4438 109.1821 112.2449 108.3315 108.3827 109.2304 109.1803 109.1932 112.4323 108.3392 108.4136 107.5112 110.6855 110.4687 110.7032 110.457 107.0442 112.6822 110.2051 109.4076 108.7562 108.5919 107.0253 112.7468 109.4077 110.1719 108.5807 108.7331 107.0252 112.7748 111.5628 106.2341 109.4501 109.6774 106.9215 112.9588 106.4355 110.4343 109.7767 110.0569 106.944 110.5559 112.1663 110.5717 108.3675 106.6225 108.3623 125.8061 116.2075 117.9856 119.8395 119.8144 120.3461 119.8303 120.7181 119.4516 119.8264 120.6582 119.5153 120.0017 119.6677 120.3306 119.9999 116.1593 123.8408 119.9939 120.0104 119.9956 107.1689 111.5479 111.5556 106.9738 106.9731 112.2678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 19 19 19 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 8 8 8 10 10 10 21 21 21 7 7 7 10 10 10 21 21 21 7 7 7 8 8 8 21 21 21 9 9 9 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 7 9 9 9 22 22 22 1 1 4 4 13 13 16 16 13 13 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 39 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 17 18 40 41 42 5 25 26 5 25 26 6 27 28 6 27 28 33 34 35 33 34 35 5 29 30 5 29 30 6 31 32 6 31 32 1 14 1 14 6 23 24 6 23 24 6 23 24 3 25 26 3 25 26 3 25 26 4 29 30 4 29 30 4 29 30 5 23 24 5 23 24 5 23 24 3 27 28 3 27 28 3 27 28 4 31 32 4 31 32 4 31 32 15 16 15 16 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 2 18 2 18 2 17 2 17 -179.999 -0.0706 -179.9564 63.2673 -63.1767 52.8245 -68.8547 173.7293 177.9245 56.2453 -61.1708 -52.7368 -173.6701 68.9335 -177.827 61.2397 -56.1567 58.3152 -62.7606 176.1592 -176.0746 62.8496 -58.2306 -45.3374 -168.9953 74.8354 139.4208 15.7629 -100.4064 45.7502 -74.7861 169.4817 -138.7133 100.7504 -14.9818 179.9937 -0.3471 4.8646 -175.4763 60.6499 -178.327 -59.9444 -62.5854 58.4377 176.8203 178.9312 -60.0457 58.3369 -57.5188 64.9779 -178.8885 64.0354 -173.4679 -57.3342 -176.3311 -53.8344 62.2993 53.4898 178.3088 -64.6838 -67.9272 56.8918 173.8992 172.4692 -62.7119 54.2955 -60.5431 178.445 60.0585 62.7715 -58.2405 -176.6269 -178.8554 60.1326 -58.2538 57.3115 178.7154 -65.1696 -64.0509 57.353 173.4679 176.1565 -62.4396 53.6754 -54.1632 64.4475 -178.1025 67.2278 -174.1615 -56.7114 -173.0229 -54.4121 63.0379 -90.3082 89.6994 89.9999 -89.9925 -179.9823 -0.0398 0.0101 179.9526 179.9921 0.0711 -0.0002 -179.9213 -0.0178 179.9659 -179.961 0.0227 -0.0019 -179.9536 179.9201 -0.0316 179.9441 0.0157 -0.0395 -179.9679 -179.9342 -0.0058 0.0136 179.942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12116 LenP2D= 38997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.04D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00468 0.00656 0.00771 0.00896 0.01058 0.01165 0.01295 0.01343 0.01722 0.01847 0.02014 0.02155 0.02159 0.02163 0.02167 0.02178 0.02200 0.02277 0.02285 0.02789 0.02994 0.03550 0.03695 0.04227 0.04473 0.04696 0.04767 0.04873 0.04887 0.05020 0.05442 0.05614 0.05637 0.05769 0.06474 0.06941 0.06963 0.07132 0.07414 0.07540 0.08242 0.08686 0.09259 0.09301 0.09497 0.09523 0.09817 0.09992 0.10179 0.10697 0.10728 0.14514 0.14808 0.14888 0.15854 0.15994 0.16000 0.16002 0.16037 0.16062 0.16145 0.16166 0.16266 0.17329 0.17595 0.19605 0.20303 0.22001 0.22825 0.23458 0.24284 0.25104 0.25759 0.26025 0.26861 0.27212 0.27516 0.28010 0.28541 0.31042 0.31376 0.32028 0.33855 0.33931 0.33991 0.34002 0.34028 0.34032 0.34041 0.34050 0.34083 0.34110 0.34160 0.34192 0.34200 0.34203 0.34262 0.34300 0.34478 0.34545 0.34957 0.35087 0.35186 0.35243 0.35515 0.36015 0.36410 0.36968 0.37533 0.40155 0.42594 0.43853 0.45908 0.46725 0.47204 0.48755 0.49187 0.54372 0.86731 RFO step: Lambda=-5.28392726D-07. 1 2 3 0.00193275 0.00000212 0.00000000 0.00000115 0.00000054 0.00000054 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 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 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 2.41555 2.65184 2.76643 2.79628 2.80405 2.78456 2.79548 2.79167 2.63146 2.92343 2.92353 2.93438 2.09416 2.92367 2.92928 2.92791 2.09384 2.09324 2.09283 2.12501 2.09470 2.09218 2.12502 2.08000 2.10555 2.10260 2.08325 2.08968 2.11810 2.08763 2.84517 2.68392 2.67579 2.65385 2.06900 2.67009 2.07253 2.68190 2.06766 2.67905 2.06816 2.07857 2.09324 2.09302 2.05243 1.98274 1.96376 1.95154 2.02633 2.18473 2.05983 1.89278 1.91052 1.92048 1.99293 1.88025 1.86615 1.90662 1.90197 1.92039 1.99241 1.87319 1.86831 1.86438 1.93414 1.92676 1.92744 1.93570 1.87621 1.95046 1.94902 1.88914 1.88279 1.92670 1.86406 1.97900 1.88324 1.93373 1.91939 1.87734 1.86827 1.97918 1.90728 1.89397 1.93524 1.87463 1.86968 1.94690 1.92331 1.87112 1.89482 1.95789 1.86828 1.91998 1.97511 1.91552 1.88088 1.88524 1.88457 2.11614 2.09338 2.07251 2.08321 2.11691 2.07457 2.10780 2.07567 2.09956 2.11219 2.06852 2.10131 2.09143 2.12173 2.06989 2.08261 2.08602 2.11446 2.01130 2.17467 2.09715 1.83531 1.94401 1.94314 1.91390 1.91405 1.91202 3.11127 -0.01888 -3.13725 1.07407 -1.06567 0.90604 -1.20481 3.03131 -3.13744 1.03489 -1.01218 -0.86391 -2.99424 1.24897 -3.10986 1.04299 -0.99698 0.96495 -1.13988 3.03693 -3.06229 1.11607 -0.99032 -0.80286 -2.97141 1.27855 2.51068 0.34212 -1.69110 0.84239 -1.26362 2.99218 -2.45829 1.71889 -0.30850 2.78194 -0.41132 -0.18472 2.90522 1.11412 -3.06870 -0.99203 -1.07050 1.02987 3.10654 -3.11647 -1.01611 1.06056 -1.04027 1.10864 3.13943 1.09493 -3.03934 -1.00855 -3.11839 -0.96947 1.06131 0.91185 3.06514 -1.18060 -1.21363 0.93966 2.97710 2.99170 -1.13819 0.89925 -1.06442 3.11411 1.03601 1.12310 -0.98155 -3.05965 -3.11658 1.06196 -1.01615 0.94767 3.05774 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0.00034 0.00024 0.00003 0.00010 0.00012 -0.00010 -0.00002 0.00021 0.00037 0.00009 0.00048 0.00064 0.00036 0.00049 0.00065 0.00037 0.00002 0.00028 0.00037 -0.00024 0.00002 0.00010 -0.00003 0.00023 0.00032 0.00005 0.00021 0.00003 -0.00003 0.00013 -0.00005 0.00019 0.00036 0.00018 -0.00119 -0.00112 -0.00110 -0.00119 -0.00111 -0.00109 -0.00121 -0.00114 -0.00112 -0.00050 -0.00043 -0.00055 -0.00037 -0.00029 -0.00041 -0.00059 -0.00051 -0.00063 0.00208 0.00159 0.00272 0.00223 0.00025 0.00016 0.00078 0.00068 0.00005 -0.00055 -0.00044 -0.00104 -0.00055 -0.00035 -0.00045 -0.00025 -0.00011 -0.00026 0.00052 0.00037 0.00020 -0.00002 0.00002 -0.00021 0.00010 0.00035 0.00025 0.00049 0.00011 0.00031 0.00023 0.00014 0.00037 0.00010 -0.00006 -0.00006 0.00015 -0.00003 -0.00020 -0.00025 0.00006 -0.00005 -0.00013 -0.00020 0.00002 -0.00008 -0.00005 0.00002 0.00003 0.00002 0.00000 -0.00015 -0.00004 0.00003 -0.00001 -0.00009 -0.00003 -0.00004 -0.00009 -0.00025 0.00008 0.00005 -0.00002 -0.00015 0.00010 -0.00007 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0.00267 0.00018 0.00008 0.00033 -0.00259 -0.00269 -0.00244 -0.00324 -0.00298 -0.00017 0.00009 0.00032 0.00015 0.00026 0.00003 -0.00014 -0.00003 0.00000 -0.00017 -0.00005 0.00044 0.00058 0.00031 0.00070 0.00084 0.00057 0.00067 0.00082 0.00055 0.00035 0.00052 0.00061 0.00005 0.00022 0.00031 0.00026 0.00043 0.00051 -0.00012 -0.00003 -0.00021 -0.00019 -0.00009 -0.00028 0.00008 0.00017 -0.00001 -0.00083 -0.00087 -0.00082 -0.00093 -0.00097 -0.00092 -0.00089 -0.00093 -0.00088 -0.00008 -0.00001 -0.00014 0.00007 0.00015 0.00001 -0.00022 -0.00014 -0.00028 0.00141 0.00104 0.00117 0.00081 0.00043 0.00019 0.00084 0.00060 -0.00016 -0.00073 -0.00053 -0.00109 -0.00055 -0.00042 -0.00030 -0.00017 -0.00007 -0.00016 0.00053 0.00044 0.00010 -0.00006 -0.00001 -0.00018 0.00019 0.00037 0.00028 0.00046 2.41565 2.65215 2.76666 2.79642 2.80442 2.78466 2.79542 2.79161 2.63161 2.92340 2.92332 2.93412 2.09423 2.92362 2.92915 2.92771 2.09386 2.09317 2.09278 2.12503 2.09473 2.09220 2.12502 2.07985 2.10551 2.10264 2.08324 2.08960 2.11807 2.08759 2.84508 2.68367 2.67587 2.65390 2.06898 2.66994 2.07263 2.68184 2.06761 2.67908 2.06807 2.07848 2.09325 2.09301 2.05227 1.98306 1.96352 1.95141 2.02603 2.18467 2.05974 1.89292 1.91058 1.92035 1.99307 1.87999 1.86621 1.90680 1.90204 1.92038 1.99222 1.87295 1.86850 1.86424 1.93417 1.92669 1.92736 1.93585 1.87633 1.95082 1.94899 1.88908 1.88271 1.92665 1.86389 1.97939 1.88313 1.93344 1.91915 1.87747 1.86835 1.97921 1.90726 1.89369 1.93546 1.87475 1.86960 1.94702 1.92330 1.87105 1.89485 1.95799 1.86811 1.91960 1.97503 1.91562 1.88107 1.88531 1.88468 2.11592 2.09375 2.07237 2.08336 2.11652 2.07476 2.10772 2.07593 2.09938 2.11208 2.06817 2.10174 2.09134 2.12191 2.06980 2.08256 2.08635 2.11419 2.01117 2.17468 2.09728 1.83526 1.94398 1.94312 1.91401 1.91413 1.91194 3.11150 -0.01848 -3.13751 1.07373 -1.06587 0.90444 -1.20654 3.02983 -3.13917 1.03304 -1.01377 -0.86212 -2.99233 1.25101 -3.10790 1.04508 -0.99476 0.96425 -1.14049 3.03615 -3.06287 1.11557 -0.99097 -0.80317 -2.97201 1.27821 2.51337 0.34452 -1.68844 0.84257 -1.26354 2.99252 -2.46088 1.71619 -0.31094 2.77870 -0.41430 -0.18488 2.90531 1.11444 -3.06856 -0.99177 -1.07047 1.02972 3.10651 -3.11647 -1.01628 1.06051 -1.03984 1.10922 3.13974 1.09563 -3.03849 -1.00798 -3.11771 -0.96866 1.06186 0.91220 3.06567 -1.17999 -1.21358 0.93988 2.97741 2.99196 -1.13777 0.89976 -1.06455 3.11409 1.03580 1.12291 -0.98164 -3.05993 -3.11650 1.06213 -1.01616 0.94684 3.05687 -1.19748 -1.18737 0.92266 2.95149 3.02842 -1.14473 0.88410 -1.00260 1.12008 -3.10221 1.13422 -3.02630 -0.96540 -3.07905 -0.95638 1.10452 -0.79184 2.20807 2.40049 -0.88279 3.04180 -0.08097 0.03849 -3.08428 -3.02030 0.06894 -0.01971 3.06953 -0.02820 3.13122 3.09431 -0.02945 -0.00902 3.11816 -3.09726 0.02993 -3.13180 -0.00126 -0.00751 3.12303 -3.13406 0.01968 0.02217 -3.10727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000032 0.009533 0.001933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.519586e-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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 20 13 19 20 8 9 12 10 11 13 7 8 10 21 7 9 11 22 23 24 25 26 27 28 29 30 31 32 33 34 35 14 15 16 17 36 18 37 19 38 19 39 40 41 42 1.2783 1.4033 1.4639 1.4797 1.4838 1.4735 1.4793 1.4773 1.3925 1.547 1.5471 1.5528 1.1082 1.5471 1.5501 1.5494 1.108 1.1077 1.1075 1.1245 1.1085 1.1071 1.1245 1.1007 1.1142 1.1127 1.1024 1.1058 1.1208 1.1047 1.5056 1.4203 1.416 1.4044 1.0949 1.413 1.0967 1.4192 1.0942 1.4177 1.0944 1.0999 1.1077 1.1076 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 19 8 8 9 10 10 11 7 7 7 8 8 10 7 7 7 9 9 11 5 5 5 6 6 23 3 3 3 5 5 25 3 3 3 6 6 27 4 4 4 5 5 29 4 4 4 6 6 31 3 3 3 33 33 34 1 1 4 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 2 2 17 2 2 2 40 40 41 2 3 3 3 4 4 4 5 5 5 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 20 20 20 20 9 12 12 11 13 13 8 10 21 10 21 21 9 11 22 11 22 22 6 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 33 34 35 34 35 35 4 14 14 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 17 18 18 40 41 42 41 42 42 117.5958 113.6029 112.5149 111.8151 116.1001 125.1757 118.0194 108.4485 109.4649 110.0355 114.1867 107.7305 106.9227 109.2413 108.9748 110.03 114.1568 107.3261 107.0464 106.8208 110.818 110.3953 110.4342 110.9074 107.4989 111.7531 111.6707 108.2398 107.8761 110.3916 106.8027 113.3882 107.9016 110.7946 109.9728 107.5636 107.0439 113.3988 109.2788 108.5165 110.8809 107.4083 107.1248 111.5493 110.1978 107.2074 108.5653 112.1787 107.0448 110.0066 113.1656 109.7511 107.7663 108.0165 107.9782 121.2462 119.9418 118.7459 119.3589 121.29 118.8641 120.768 118.9269 120.296 121.0196 118.5172 120.3961 119.83 121.5664 118.596 119.325 119.52 121.1497 115.2393 124.5996 120.1579 105.1554 111.3838 111.3338 109.6583 109.6667 109.5504 -DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 20 20 19 19 19 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 8 8 8 10 10 10 21 21 21 7 7 7 10 10 10 21 21 21 7 7 7 8 8 8 21 21 21 9 9 9 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 7 9 9 9 22 22 22 1 1 4 4 13 13 16 16 13 13 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 19 19 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 17 18 40 41 42 5 25 26 5 25 26 6 27 28 6 27 28 33 34 35 33 34 35 5 29 30 5 29 30 6 31 32 6 31 32 1 14 1 14 6 23 24 6 23 24 6 23 24 3 25 26 3 25 26 3 25 26 4 29 30 4 29 30 4 29 30 5 23 24 5 23 24 5 23 24 3 27 28 3 27 28 3 27 28 4 31 32 4 31 32 4 31 32 15 16 15 16 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 2 18 2 18 2 17 2 178.2626 -1.0818 -179.7514 61.5398 -61.0586 51.9126 -69.0303 173.6814 -179.7623 59.2949 -57.9934 -49.4986 -171.5574 71.561 -178.1821 59.7592 -57.1225 55.2875 -65.3101 174.003 -175.4565 63.946 -56.7409 -46.0002 -170.2494 73.2554 143.8513 19.6021 -96.8931 48.2654 -72.3999 171.4394 -140.8498 98.4849 -17.6758 159.3933 -23.5667 -10.5834 166.4566 63.8342 -175.8238 -56.8394 -61.3349 59.007 177.9915 -178.5608 -58.2189 60.7656 -59.6033 63.5204 179.876 62.7351 -174.1412 -57.7856 -178.6704 -55.5468 60.8088 52.2451 175.6198 -67.6436 -69.5359 53.8388 170.5754 171.4117 -65.2136 51.523 -60.9868 178.4256 59.3591 64.349 -56.2385 -175.305 -178.5668 60.8456 -58.2209 54.2976 175.1956 -68.5636 -67.9782 52.9199 169.1606 173.5666 -65.5353 50.7054 -57.4397 64.1761 -177.7355 64.9818 -173.4025 -55.314 -176.4039 -54.7882 63.3003 -45.4497 126.4533 137.4707 -50.6264 174.2575 -4.6501 2.1571 -176.7505 -173.0413 3.9915 -1.0993 175.9335 -1.5846 179.4301 177.3081 -1.6772 -0.5129 178.6669 -177.4902 1.6896 -179.4446 -0.0687 -0.4293 178.9466 -179.5793 1.1065 1.2546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:12,20,15,16,17,18,7,8,9,10,11,5,6,14,19,13,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,14.3,15.3,16.3,19.1/rA:42O1ONNCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s3s6;s4s5;s4s6;s3;s1s4;s13;s14;s14;s15;s16;s2s17s18;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.254406 0.000000 4.153267 7.593574 0.000000 2.341687 6.389636 2.891673 0.000000 4.765806 7.277290 2.509815 2.511032 0.000000 4.148556 8.731266 2.510942 2.507078 2.465486 0.000000 5.065120 8.600125 2.942082 2.908422 1.528359 1.528652 0.000000 4.932325 7.321572 1.469996 3.114683 1.544920 2.898497 2.505197 0.000000 4.342917 8.751779 1.470247 3.109376 2.897913 1.544896 2.505823 2.438811 0.000000 3.691978 6.144858 3.072995 1.473991 1.540851 2.922675 2.505586 2.561903 3.557381 0.000000 2.842687 7.835424 3.077141 1.467506 2.918969 1.539336 2.500504 3.558778 2.563433 2.498228 0.000000 5.027513 8.056080 1.460104 4.218889 3.806268 3.807154 4.272089 2.417034 2.417498 4.416813 4.421939 0.000000 1.229817 5.612853 3.574270 1.399164 3.747691 3.693891 4.287734 4.041668 3.989785 2.545590 2.468146 4.619068 0.000000 2.293030 4.145868 4.292814 2.456833 4.258841 4.891236 5.180002 4.471950 5.069271 2.928449 3.803273 5.161717 1.466986 0.000000 3.161621 3.658463 5.540650 3.304046 5.024084 5.808433 5.928310 5.523144 6.235493 3.535891 4.596609 6.495725 2.474483 1.392290 0.000000 3.157050 3.658488 4.171483 3.303892 4.561356 5.452033 5.692503 4.342407 5.258693 3.540770 4.649372 4.691283 2.474452 1.392618 2.415996 0.000000 4.413791 2.386731 6.480314 4.551608 5.920570 7.030863 7.006967 6.317302 7.355303 4.518509 5.917154 7.291184 3.754047 2.411629 1.394805 2.789705 0.000000 4.410532 2.386779 5.357052 4.551618 5.533502 6.739541 6.808780 5.316132 6.547840 4.522505 5.958339 5.742456 3.754097 2.411903 2.789808 1.394848 2.416065 0.000000 4.920426 1.360941 6.402761 5.061497 6.143635 7.434841 7.396441 6.227998 7.489899 4.939012 6.496225 6.967996 4.251913 2.784927 2.416091 2.415956 1.395032 1.394860 0.000000 7.009773 1.426861 7.845380 7.142098 7.798475 9.330268 9.199983 7.581515 9.132207 6.861666 8.586916 8.063034 6.390084 4.961013 4.793387 4.103456 3.671002 2.708850 2.378245 0.000000 5.713641 7.410587 3.431898 3.431333 1.096869 3.425623 2.154216 2.157738 3.882618 2.154840 3.910600 4.570147 4.616015 4.900472 5.484015 5.139884 6.210326 5.908848 6.402376 7.910160 0.000000 4.808099 9.759763 3.432758 3.426907 3.425648 1.096882 2.154624 3.882409 2.157827 3.915767 2.153925 4.570618 4.540824 5.834909 6.693642 6.471016 7.968242 7.782277 8.448359 10.393995 4.271711 0.000000 5.374170 8.840777 3.962077 3.206525 2.173157 2.173638 1.096644 3.471137 3.471780 2.738898 2.731765 5.337175 4.593451 5.471267 5.991336 6.182620 7.086414 7.249026 7.651544 9.574654 2.499043 2.500308 0.000000 6.036906 9.438699 3.282100 3.943413 2.170505 2.170616 1.096754 2.745800 2.747319 3.468126 3.463791 4.380653 5.293161 6.156479 6.954733 6.532732 7.980378 7.615586 8.276687 9.942393 2.484909 2.484648 1.763681 0.000000 5.960317 8.240269 2.117249 4.119009 2.164387 3.349735 2.767496 1.098412 2.770544 3.495795 4.341250 2.646485 5.114423 5.566962 6.596992 5.378754 7.350884 6.280769 7.211188 8.411198 2.432937 4.151858 3.758240 2.554273 0.000000 5.098011 6.504544 2.106322 3.465363 2.161360 3.874731 3.451633 1.097195 3.380741 2.766794 4.260421 2.672643 4.126564 4.190242 5.211087 3.790337 5.794747 4.559796 5.513486 6.647980 2.484998 4.908197 4.302756 3.750531 1.765242 0.000000 4.072212 9.045341 2.106499 3.456210 3.873295 2.161152 3.452005 3.380588 1.097138 4.256941 2.769346 2.673716 4.037858 5.229450 6.445468 5.429899 7.613500 6.775394 7.755499 9.420363 4.907537 2.485848 4.303123 3.752334 3.773504 4.192665 0.000000 5.438631 9.638757 2.117065 4.115127 3.350923 2.164077 2.769459 2.770780 1.098426 4.341947 3.496162 2.645851 5.070065 6.098440 7.254990 6.204631 8.335198 7.439058 8.416046 9.946603 4.154469 2.431690 3.760311 2.557510 2.652950 3.773401 1.765207 0.000000 3.916771 5.166242 3.404597 2.132990 2.165329 3.888436 3.454034 2.773831 4.242664 1.092433 3.429935 4.536888 2.692266 2.500046 3.060976 2.845570 3.787123 3.615442 4.024246 5.827161 2.495250 4.929804 3.748714 4.303714 3.743346 2.527864 4.909338 5.022683 0.000000 4.174620 6.416811 4.088315 2.068859 2.171636 3.386475 2.778929 3.503510 4.352523 1.097011 2.832306 5.472859 3.084477 3.421931 3.630313 4.268883 4.603117 5.121988 5.264829 7.292278 2.446568 4.206017 2.560092 3.762603 4.310354 3.740292 5.044664 5.083635 1.759109 0.000000 3.373549 8.188212 4.091468 2.065938 3.380900 2.171601 2.772337 4.351944 3.505453 2.833861 1.097049 5.477082 3.017667 4.262491 4.757666 5.307548 6.097133 6.535383 6.871317 9.074545 4.197647 2.447944 2.550101 3.756200 5.080421 5.045976 3.744311 4.310935 3.828623 2.731093 0.000000 2.417212 8.151343 3.413790 2.115557 3.888311 2.173858 3.457634 4.248609 2.785212 3.424866 1.095288 4.547897 2.549382 4.010619 4.879098 4.829625 6.232420 6.193835 6.791431 8.877683 4.928372 2.506956 3.749020 4.310293 5.029419 4.914767 2.540319 3.755229 4.223254 3.821975 1.761689 0.000000 5.240212 7.365873 2.110840 4.529994 4.120096 4.616883 4.907599 2.663946 3.373853 4.579956 5.042051 1.095611 4.745333 4.973401 6.287800 4.234386 6.896691 5.094951 6.385610 7.228586 4.753626 5.487222 5.937257 5.078748 2.974068 2.448968 3.656227 3.674263 4.433806 5.669784 6.083319 5.213398 0.000000 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2.479851 0.000000 3.685812 6.553018 3.094132 1.479303 1.552807 2.927035 2.530897 2.602520 3.559345 0.000000 2.766428 8.006736 3.178068 1.477288 2.950283 1.549382 2.520533 3.646902 2.601758 2.508699 0.000000 5.470694 7.420194 1.473526 4.285237 3.831424 3.845986 4.302504 2.455757 2.449104 4.450700 4.525976 0.000000 1.278252 5.736177 3.710294 1.392507 3.787547 3.691661 4.313251 4.176574 4.021562 2.549670 2.460532 4.764241 0.000000 2.412860 4.237062 4.156138 2.494489 4.279104 4.843488 5.216971 4.431257 4.909954 3.015341 3.832743 4.952862 1.505597 0.000000 2.983385 3.683133 5.575251 3.673760 5.531725 6.123011 6.468734 5.795492 6.293966 4.136472 4.948293 6.316572 2.526018 1.420269 0.000000 3.545758 3.761079 3.636355 3.090725 4.120590 5.042196 5.286534 3.832539 4.744668 3.245766 4.424541 4.131425 2.546813 1.415968 2.442077 0.000000 4.319827 2.383647 6.379889 4.884788 6.416574 7.288577 7.531423 6.507070 7.300821 5.122942 6.233318 6.913432 3.821687 2.455620 1.404356 2.822795 0.000000 4.731980 2.497691 4.774698 4.472700 5.257937 6.412126 6.552418 4.842497 6.014311 4.448635 5.833974 4.983683 3.844008 2.462404 2.830008 1.412951 2.458777 0.000000 5.042657 1.403295 6.046855 5.208806 6.301038 7.413903 7.569106 6.105011 7.183435 5.252833 6.607600 6.345069 4.337663 2.837089 2.443188 2.443033 1.419203 1.417695 0.000000 7.371472 1.463930 7.446447 7.326861 7.893783 9.270899 9.297390 7.383017 8.782223 7.153928 8.714947 7.353058 6.618472 5.143140 4.893992 4.301394 3.725358 2.889492 2.452668 0.000000 5.759281 7.808822 3.438440 3.446642 1.108183 3.463749 2.189981 2.160024 3.929994 2.154311 3.936505 4.610747 4.641280 4.945708 6.083667 4.715847 6.846691 5.677574 6.670213 8.099505 0.000000 4.761933 9.817754 3.454434 3.428769 3.463526 1.108013 2.189897 3.919142 2.157204 3.938985 2.152856 4.601189 4.527891 5.800439 7.025230 6.086567 8.248544 7.469777 8.444090 10.339027 4.334964 0.000000 5.286176 9.321995 3.983720 3.232147 2.199610 2.194835 1.107697 3.487522 3.497571 2.774302 2.734229 5.380890 4.601354 5.583903 6.696651 5.865984 7.820206 7.133850 8.013126 9.862432 2.530715 2.541660 0.000000 6.088406 9.647770 3.264983 3.975538 2.194059 2.200694 1.107477 2.726425 2.772544 3.501879 3.496023 4.391976 5.333350 6.172088 7.467682 6.075732 8.469401 7.278110 8.387936 9.946912 2.540492 2.531930 1.786402 0.000000 6.265967 8.203932 2.164030 4.204649 2.173927 3.389098 2.751612 1.124509 2.849469 3.544142 4.428882 2.745916 5.265608 5.553957 6.912899 4.897024 7.586687 5.809165 7.108790 8.193476 2.439889 4.185735 3.742462 2.496003 0.000000 5.460746 6.424577 2.108331 3.579888 2.194800 3.924555 3.486086 1.108467 3.415100 2.849412 4.376108 2.675566 4.310636 4.175886 5.457162 3.306727 5.953197 4.072952 5.369447 6.426313 2.506062 4.960518 4.354736 3.754107 1.792728 0.000000 4.237044 8.560166 2.106532 3.419950 3.881249 2.191115 3.491436 3.408035 1.107135 4.228238 2.805888 2.674843 4.014433 4.968120 6.289428 4.892970 7.318286 6.154516 7.262402 8.905517 4.942438 2.527774 4.351595 3.809365 3.856355 4.198651 0.000000 5.632325 9.404357 2.156636 4.151866 3.425861 2.172414 2.809815 2.858372 1.124512 4.396877 3.534566 2.706153 5.135258 5.986379 7.383948 5.712282 8.350532 6.913235 8.147967 9.596141 4.269309 2.399519 3.798313 2.598144 2.774934 3.854651 1.794463 0.000000 3.933572 5.565227 3.409147 2.115431 2.200252 3.889956 3.497299 2.826234 4.233039 1.100691 3.430672 4.550547 2.672547 2.535229 3.569971 2.531951 4.335281 3.545130 4.324621 6.132909 2.531772 4.949398 3.807349 4.358925 3.822857 2.626521 4.845151 5.083613 0.000000 4.095500 7.102802 4.125047 2.115822 2.165162 3.418139 2.801097 3.526009 4.380329 1.114211 2.869536 5.521011 3.105730 3.642300 4.506076 4.113578 5.528477 5.231331 5.840233 7.811249 2.393778 4.261406 2.588528 3.788859 4.320860 3.802159 5.061235 5.148398 1.781916 0.000000 3.215511 8.627902 4.190460 2.134335 3.417558 2.176308 2.775032 4.434092 3.538101 2.885774 1.112650 5.582972 3.051004 4.441378 5.369931 5.214235 6.707277 6.594728 7.235627 9.433777 4.219162 2.431489 2.525730 3.762396 5.140019 5.172088 3.792885 4.326458 3.880932 2.806894 0.000000 2.305985 8.117373 3.543282 2.088360 3.925600 2.214825 3.501635 4.355811 2.856339 3.415209 1.102407 4.681120 2.488565 3.939401 4.969691 4.615649 6.279766 6.008097 6.720899 8.865827 4.962429 2.537362 3.772712 4.374286 5.154247 5.036498 2.611898 3.821042 4.186880 3.845184 1.781114 0.000000 5.749484 6.639539 2.123453 4.608754 4.124717 4.654948 4.925190 2.679473 3.406898 4.607826 5.155196 1.105812 4.925832 4.772377 6.054829 3.696761 6.441461 4.284608 5.685434 6.427450 4.759992 5.521790 5.969189 5.071688 3.045551 2.420907 3.660566 3.741118 4.440291 5.705107 6.203363 5.355544 0.000000 6.468918 8.392679 2.174173 5.129506 4.236922 4.222580 4.526857 2.812366 2.791618 5.153433 5.194712 1.120849 5.766466 6.017220 7.395296 5.179332 7.983726 5.977226 7.365740 8.219162 4.887719 4.826881 5.634479 4.334914 2.633547 3.148293 3.138094 2.572888 5.331813 6.162361 6.190066 5.413325 1.798755 0.000000 5.278722 7.584359 2.119410 4.547850 4.621865 4.139930 4.927103 3.406081 2.675708 5.032491 4.659657 1.104724 4.805767 5.072074 6.375594 4.369678 7.001037 5.224577 6.506775 7.571885 5.511944 4.767606 5.967823 5.092768 3.777892 3.654364 2.423818 3.011714 5.167165 6.101821 5.757570 4.550703 1.788548 1.800302 0.000000 2.797404 4.555491 6.201915 3.905440 6.010950 6.347758 6.764712 6.466610 6.713262 4.524042 5.000297 7.058470 2.712742 2.172600 1.094868 3.429802 2.173080 3.924160 3.438639 5.859587 6.583640 7.143105 6.848667 7.822106 7.585471 6.262986 6.650942 7.825306 4.151511 4.694571 5.237401 4.940289 6.919200 8.131180 7.057912 0.000000 3.777253 4.671078 2.608731 2.873011 3.470022 4.345903 4.599831 2.891724 3.837710 2.974920 4.033631 3.057123 2.741727 2.165783 3.429084 1.096736 3.918571 2.183441 3.441843 4.973145 4.153025 5.401252 5.333302 5.273602 3.924213 2.424902 4.061602 4.733940 2.461718 4.011551 4.947943 4.280950 2.669324 4.089663 3.401008 4.324336 0.000000 5.047453 2.559951 7.463116 5.818777 7.414482 8.267508 8.506998 7.576802 8.345631 6.063857 7.129832 7.998479 4.709166 3.455951 2.185901 3.916672 1.094158 3.439483 2.167436 4.020524 7.800695 9.197299 8.721944 9.471669 8.655312 7.016832 8.333416 9.408781 5.289714 6.351419 7.513660 7.139231 7.516502 9.072566 8.054779 2.529642 5.012369 0.000000 5.634842 2.789321 4.871739 5.171350 5.549053 6.830318 6.898294 4.874910 6.238938 5.013370 6.471797 4.806377 4.714510 3.447130 3.924022 2.172109 3.457331 1.094421 2.193805 2.586929 5.894564 7.898144 7.582818 7.490593 5.705167 3.970200 6.422419 7.017934 4.104011 5.869704 7.303674 6.678073 3.925617 5.697946 5.114142 5.017759 2.507288 4.349599 0.000000 8.316633 2.048143 8.545355 8.365695 8.947738 10.356704 10.365595 8.460909 9.881314 8.180523 9.765773 8.426119 7.613353 6.121957 5.715145 5.367647 4.431275 3.962068 3.328954 1.099933 9.109699 11.424508 10.903810 11.018793 9.253195 7.487050 9.992394 10.694359 7.142641 8.785571 10.455871 9.903949 7.481689 9.274421 8.627726 6.602958 6.069416 4.485189 3.680853 0.000000 7.544976 2.133679 7.123429 7.152972 7.378943 8.988554 8.848160 6.863452 8.518611 6.769374 8.558271 7.059962 6.639705 5.199327 5.137981 4.224731 4.106454 2.873065 2.779852 1.107696 7.460890 10.081848 9.413665 9.431585 7.595175 5.840091 8.773329 9.266319 5.711816 7.409876 9.262581 8.837662 6.094723 7.846334 7.433702 6.150915 4.770944 4.534941 2.378039 1.804605 0.000000 7.277853 2.132971 7.127897 7.320000 7.924968 9.107250 9.264806 7.238041 8.457437 7.283504 8.624851 6.849686 6.593300 5.194186 5.114485 4.229734 4.086181 2.879706 2.775633 1.107578 8.238370 10.147654 9.925218 9.870085 8.022312 6.315827 8.488982 9.238219 6.334525 8.059335 9.437842 8.683848 5.908897 7.704286 6.961423 6.109193 4.764608 4.504538 2.385018 1.804602 1.809646 0.000000 0.6201028 0.2002904 0.1740277 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= 240 240 240 241 241 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12098 LenP2D= 38967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.41D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 241 242 242 242 242 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -881.287907747461 -881.253167329661 0.034740417800 -881.495121130731 -0.241953801070 -881.484405954055 0.010715176676 -881.626655144994 -0.142249190939 -881.650191621859 -0.023536476865 -881.651611286733 -0.001419664874 -881.651981012781 -0.000369726049 -881.652008701285 -0.000027688503 -881.652189821352 -0.000181120067 -881.652189381001 0.000000440351 -881.652190301881 -0.000000920880 -881.652191451055 -0.000001149174 -881.652191577912 -0.000000126856 -881.652191580666 -0.000000002754 -881.652191580971 -0.000000000306 -881.652191581023 -0.000000000052 -881.652191581031 -0.000000000008 -881.652191581 18 8.784673972478e+02 -5.300236830886e+03 1.917324408792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.79536576e-01 1.55283540e+00 1.29044041e+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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023775094 -0.033737763 -0.054062464 0.028618583 -0.013728690 0.017806946 0.005781635 -0.003699417 -0.001574908 0.010043096 -0.000518226 -0.015035692 0.000315959 0.001751374 -0.006003699 0.003447337 0.003616694 -0.001492925 -0.003525628 0.000782738 0.002328689 0.006728506 -0.008278524 0.002864255 0.004308749 -0.011212312 -0.000258178 -0.000286448 -0.003662592 -0.001782790 -0.002735579 0.000016250 0.000420238 0.008291140 -0.003584909 -0.005610805 -0.006638513 0.023303011 0.042107547 -0.007041186 0.008352254 0.011936384 0.007742305 -0.004990084 0.005414833 0.000501659 0.005237817 -0.002505851 0.007519750 -0.014299234 0.007859973 -0.014690175 0.011060106 -0.011638192 -0.009427473 0.007963241 -0.007302577 0.016267551 0.010810191 0.002123980 0.003453529 0.002726582 0.005859769 -0.005054689 -0.003929199 -0.003242752 -0.000100500 -0.005818935 0.004486917 -0.005321981 0.004396255 0.001833803 -0.011098450 0.009494508 0.007453769 0.005778172 0.004138607 -0.001993642 0.001257605 0.000075446 -0.006839229 -0.014396268 0.006849724 0.003789883 0.006261182 0.001074524 -0.004484123 -0.000940704 -0.003616487 0.012035610 -0.006694718 -0.008764250 0.005068149 0.005922573 0.000090697 -0.005452996 0.005250118 0.003500255 0.002280264 -0.011562029 0.010750424 0.002469650 -0.001917574 -0.002868833 -0.005296257 -0.002317472 -0.005065136 0.001306685 -0.005260218 0.002083862 -0.002483534 0.005663495 -0.001208628 0.002518290 0.005677320 0.004121505 0.000282234 0.004918468 -0.003020274 0.003270196 -0.006893040 0.006378828 -0.000834313 -0.004070991 0.003428603 -0.007623137 0.054062464 0.010148117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -881.674320305863 -881.674446132633 -0.000125826770 -881.674443653456 0.000002479177 -881.674447035559 -0.000003382103 -881.674268130548 0.000178905011 -881.674268523312 -0.000000392764 -881.674268318718 0.000000204594 -881.674269289074 -0.000000970356 -881.674269325228 -0.000000036154 -881.674269326780 -0.000000001553 -881.674269327143 -0.000000000363 -881.674269327110 0.000000000033 -881.674269327132 -0.000000000021 -881.674269327 13 8.772681360629e+02 -5.274587013627e+03 1.905230161085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.792448 -18.710612 -14.015322 -13.991477 -9.978534 -9.963805 -9.951655 -9.930222 -9.924079 -9.920831 -9.919172 -9.914139 -9.912920 -9.909539 -9.905663 -9.904582 -9.904011 -9.902354 -9.899449 -9.899376 -0.967967 -0.923600 -0.853158 -0.833436 -0.773442 -0.738070 -0.712908 -0.690209 -0.675566 -0.642669 -0.636432 -0.629514 -0.607357 -0.558808 -0.553998 -0.551345 -0.536725 -0.500150 -0.479784 -0.473851 -0.453333 -0.431487 -0.429490 -0.420746 -0.416190 -0.413045 -0.398963 -0.397186 -0.393009 -0.390181 -0.384561 -0.375059 -0.369311 -0.365051 -0.357517 -0.351105 -0.339223 -0.335255 -0.333331 -0.320452 -0.319325 -0.307640 -0.303214 -0.299727 -0.291033 -0.278318 -0.275068 -0.271324 -0.267536 -0.225207 -0.198212 -0.192976 -0.177253 -0.157520 -0.044109 -0.034755 0.012044 0.043553 0.059990 0.079858 0.084843 0.090234 0.094959 0.097620 0.104540 0.106589 0.111533 0.116346 0.120240 0.129719 0.132541 0.134101 0.147549 0.151360 0.154844 0.159872 0.162772 0.167138 0.167605 0.171965 0.176263 0.176789 0.181200 0.189270 0.190468 0.199529 0.202834 0.210376 0.211215 0.211734 0.216362 0.225559 0.231112 0.237944 0.242921 0.257937 0.264213 0.267795 0.270454 0.280227 0.285911 0.293155 0.297251 0.299755 0.306322 0.309689 0.317879 0.321018 0.336603 0.342367 0.347058 0.356390 0.359234 0.367453 0.374600 0.378934 0.384696 0.393223 0.394631 0.406946 0.407767 0.418849 0.423178 0.431344 0.435761 0.438978 0.446242 0.449508 0.459814 0.465649 0.469343 0.480266 0.492330 0.498643 0.515994 0.533741 0.537289 0.547419 0.549819 0.559611 0.578328 0.585212 0.588493 0.613310 0.629353 0.649537 0.649990 0.673369 0.705781 0.722392 0.743693 0.756375 0.764167 0.787590 0.802881 0.805334 0.827213 0.842046 0.852929 0.864928 0.884931 0.886452 0.911736 0.924971 0.933249 0.954200 0.969310 0.977923 0.991985 1.004828 1.015154 1.020392 1.024735 1.040909 1.047387 1.049763 1.055008 1.068199 1.079001 1.095264 1.106268 1.127642 1.142719 1.146752 1.165832 1.173205 1.177841 1.183569 1.200993 1.220109 1.230369 1.241633 1.270649 1.291300 1.317441 1.385358 1.407931 1.435519 1.510129 1.526413 1.528647 1.588216 1.722132 1.791315 22.303922 22.468523 22.511077 22.522154 22.553169 22.563737 22.584615 22.594195 22.603663 22.636596 22.651724 22.660797 22.679824 22.687798 22.729891 22.802778 31.531494 31.542511 41.558884 41.587779 29.116462 29.117757 22.046097 22.049273 15.956488 15.957198 15.958341 15.957919 15.958136 15.958319 15.957618 15.957417 15.957949 15.957962 15.954518 15.953177 15.953756 15.954739 15.954474 15.957062 2.540658 2.374521 1.774569 1.977914 1.549047 1.524759 1.437121 1.684383 1.625200 1.573776 1.542158 1.504843 1.630186 1.491633 1.441568 1.471055 1.611895 1.462037 1.272589 1.167539 1.570266 1.125606 1.333832 1.319482 1.137935 1.158643 1.267300 1.171587 1.142375 1.281320 1.164369 1.284144 1.261186 1.342296 1.313824 1.509027 1.236167 1.281265 1.208296 1.368296 1.562558 1.727090 1.426633 1.437939 1.389228 1.926128 1.500419 1.417314 1.592625 1.149994 1.958865 1.769858 2.225388 1.780698 1.772862 1.426621 1.979100 1.844406 1.175282 1.145009 1.311357 1.199132 1.168949 1.647732 1.355471 1.521680 1.337499 1.119939 1.328356 1.257111 1.152154 1.265981 1.279879 1.303236 1.525728 1.420004 1.619005 1.192766 1.550088 1.380952 1.364766 1.402666 1.547302 1.395775 1.488727 1.483209 1.326843 1.332312 1.577831 1.356275 1.140576 1.583897 1.127570 1.592193 1.510244 1.490239 1.615411 1.622193 1.486778 1.983190 1.400147 1.853275 1.758391 1.519667 1.559215 1.456317 1.461557 1.959263 2.036610 1.705833 1.558828 1.933949 1.872854 1.630243 1.962690 1.498682 1.838112 1.894572 1.976601 1.880089 2.132428 2.299331 1.887066 1.825627 2.022754 1.910253 2.371958 2.033344 2.428166 2.121703 2.056753 2.167639 2.229140 2.316555 1.770811 2.273279 2.463308 2.205675 2.015859 2.045607 2.145575 2.204323 1.929001 2.355679 2.589139 2.336652 2.473188 2.170316 2.190622 2.310617 2.475171 2.528272 2.524841 2.628950 2.394731 2.097255 2.605933 2.596253 2.749809 2.777374 2.776533 2.657226 2.748254 2.741989 2.855832 2.904862 2.834425 2.887523 2.922426 2.901619 2.759797 2.917324 2.847465 2.611024 2.822598 2.866555 2.941500 2.752377 2.680354 2.877234 2.917547 2.946532 2.764776 2.801265 2.758558 2.738576 2.764936 2.726067 2.731056 2.789660 2.790428 2.780157 2.898850 2.912303 2.836475 2.929835 2.880050 2.903365 3.373536 3.554630 3.132515 3.986557 5.177831 5.365951 57.408239 57.409497 57.392077 57.407825 57.413517 57.394407 57.405343 57.403028 57.399291 57.401552 57.402560 57.386326 57.373160 57.388345 57.398107 57.384431 80.074468 80.071710 105.841682 105.843767 8.772681360629D+02 PT9494.300S 2017-05-16T04:50:11.000+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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.250235 -0.238707 -0.035806 -0.088364 -0.100009 -0.093373 -0.509229 -0.425855 -0.427520 -0.416496 -0.423097 -0.630842 0.093611 0.310622 -0.374222 -0.415907 -0.360777 -0.372313 0.342458 -0.564939 0.211518 0.209749 0.221101 0.226815 0.190942 0.216764 0.227650 0.185969 0.245345 0.221019 0.218579 0.258677 0.222395 0.191158 0.234239 0.249024 0.253585 0.251590 0.249956 0.249899 0.219813 0.225211 0.00000 -9.96381 -9.95166 -9.93022 -9.92408 -9.92083 -9.91917 -9.91414 -9.91292 -9.90954 -9.90566 -9.90458 -9.90401 -9.90235 -9.89945 -9.89938 -0.96797 -0.92360 -0.85316 -0.83344 -0.77344 -0.73807 -0.71291 -0.69021 -0.67557 -0.64267 -0.63643 -0.62951 -0.60736 -0.55881 -0.55400 -0.55134 -0.53672 -0.50015 -0.47978 -0.47385 -0.45333 -0.43149 -0.42949 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0.62935 0.64954 0.64999 0.67337 0.70578 0.72239 0.74369 0.75637 0.76417 0.78759 0.80288 0.80533 0.82721 0.84205 0.85293 0.86493 0.88493 0.88645 0.91174 0.92497 0.93325 0.95420 0.96931 0.97792 0.99198 1.00483 1.01515 1.02039 1.02474 1.04091 1.04739 1.04976 1.05501 1.06820 1.07900 1.09526 1.10627 1.12764 1.14272 1.14675 1.16583 1.17320 1.17784 1.18357 1.20099 1.22011 1.23037 1.24163 1.27065 1.29130 1.31744 1.38536 1.40793 1.43552 1.51013 1.52641 1.52865 1.58822 1.72213 1.79131 22.30392 22.46852 22.51108 22.52215 22.55317 22.56374 22.58461 22.59419 22.60366 22.63660 22.65172 22.66080 22.67982 22.68780 22.72989 22.80278 31.53149 31.54251 41.55888 41.58778 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 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13252 0.85920 0.96996 0.87311 1.29218 1.02428 1.05749 0.45617 0.30137 0.32387 1.13233 0.85936 0.94561 0.90141 1.08808 1.03240 1.30835 0.30877 0.20933 0.47910 1.15937 0.83093 0.82898 0.74062 1.09398 1.01972 0.90435 0.25608 0.18259 0.04928 1.15920 0.83107 0.82051 0.69490 0.95297 1.11800 1.00542 0.06642 0.32065 0.13619 1.17431 0.81409 0.72122 0.58133 0.85885 0.85626 0.90399 0.02148 0.01565 0.13635 1.17431 0.81409 0.72053 0.59034 0.89872 0.86106 0.85989 0.10780 0.02377 0.03284 1.17429 0.81419 0.72049 0.63932 0.87622 0.91008 0.87481 0.13571 0.23116 0.11288 1.17435 0.81417 0.72901 0.64645 0.93496 0.89320 0.79587 0.25487 0.14243 0.03852 1.17435 0.81418 0.72966 0.64751 0.82999 0.87455 0.91884 0.12592 0.10257 0.18635 1.17431 0.81419 0.72888 0.66896 0.94530 0.88495 0.80709 0.16753 0.14185 0.09343 1.17430 0.81420 0.73013 0.65110 0.78163 0.89846 0.96155 0.04165 0.12992 0.23977 1.17429 0.81430 0.73526 0.68223 0.93440 0.85010 0.89187 0.21645 0.14159 0.16997 1.17450 0.81398 0.78628 0.26822 0.88481 0.81438 0.79809 0.10394 0.11555 0.11278 1.17432 0.81393 0.75085 0.45177 0.90082 0.91217 0.80271 -0.07829 -0.21625 0.23212 1.17441 0.81401 0.75422 0.55958 0.91090 0.95246 0.74097 0.03413 0.19882 0.22772 1.17438 0.81385 0.75129 0.58247 0.94001 0.92062 0.75036 0.12044 0.06164 0.23505 1.17434 0.81410 0.74879 0.54924 0.94286 0.90055 0.78553 0.13413 0.05541 0.25124 1.17431 0.81411 0.74404 0.52860 0.90411 0.93002 0.80560 0.00314 0.17079 0.29347 1.17449 0.81403 0.77758 0.32132 0.78655 0.93306 0.80294 -0.01195 -0.11934 0.19846 1.17435 0.81432 0.74827 0.68639 0.97150 0.70096 0.96281 0.23065 0.06117 0.18710 0.51582 0.28103 0.51574 0.27832 0.51467 0.26823 0.51439 0.26555 0.51069 0.30457 0.51690 0.26994 0.51555 0.26400 0.51088 0.31076 0.51461 0.23704 0.51350 0.26431 0.51318 0.27349 0.50826 0.23078 0.51336 0.27292 0.50836 0.30104 0.51256 0.25648 0.51313 0.22568 0.51224 0.20453 0.51148 0.23797 0.51606 0.24566 0.51302 0.24139 0.51196 0.26922 0.51160 0.26650 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.290146 -0.264742 -0.065902 -0.105339 -0.083540 -0.083370 -0.489136 -0.423828 -0.403923 -0.426493 -0.422716 -0.610471 0.127457 0.255848 -0.367201 -0.350103 -0.356200 -0.368186 0.322862 -0.537526 0.203148 0.205941 0.217104 0.220066 0.184739 0.213161 0.220448 0.178356 0.248354 0.222195 0.213328 0.260960 0.213722 0.190600 0.230962 0.261186 0.283232 0.250554 0.238280 0.245595 0.218825 0.221900 0.00000 -7.72464941e-01 2.06532053e+00 1.07431388e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9634 5.2495 2.7306 6.2345 -106.1764 -118.1152 -121.5378 8.0194 -1.7293 -8.0614 9.1001 -2.8387 -6.2614 8.0194 -1.7293 -8.0614 12.7654 30.1828 -5.9420 45.4268 33.3093 -9.6398 -6.9202 9.0447 12.7747 -0.2873 -5932.0656 -1781.4641 -743.2862 200.2809 148.3150 -37.7605 -36.4992 165.7747 7.9772 -1101.0506 -1165.3856 -441.2090 -3.0917 43.7825 -13.6946 0 -881.6742693 4.135E-9 5.947E-5 6.7657079,-2.1105312,-4.6551767,5.9622127,-1.285714,-5.9934269 C01 [X(C16H22N2O2)] -0.7724649 2.0653205 1.0743139 @ -0.000079030 -0.000157690 -0.000124598 0.000161685 -0.000058660 0.000036580 0.000063025 0.000127235 0.000008384 0.000148301 -0.000030596 -0.000026652 0.000020463 -0.000096579 -0.000082739 -0.000019995 -0.000007928 0.000021832 -0.000071587 0.000006963 0.000022954 0.000023370 -0.000084285 0.000068106 -0.000104278 -0.000172825 -0.000015037 -0.000099960 0.000114408 -0.000019489 -0.000051558 0.000139989 0.000026779 -0.000032885 0.000095026 -0.000057795 0.000112170 0.000147986 0.000134441 0.000035150 0.000070906 0.000067674 -0.000119408 0.000007237 -0.000075049 0.000076981 -0.000001240 0.000050294 0.000050995 -0.000017952 0.000038822 -0.000064047 -0.000003365 -0.000000803 -0.000178692 -0.000035991 -0.000008652 0.000037100 0.000095518 0.000002754 -0.000025033 0.000022499 0.000010489 -0.000024279 0.000033845 -0.000018430 0.000019403 0.000010562 -0.000034400 0.000016758 -0.000008360 0.000014001 0.000017644 0.000034608 0.000012732 0.000015980 0.000024245 0.000031294 0.000021898 -0.000045547 -0.000005841 0.000045454 0.000025935 -0.000016790 -0.000041344 -0.000072351 -0.000022150 0.000017441 -0.000039237 -0.000054039 0.000011449 -0.000015292 -0.000012809 0.000025448 -0.000010694 0.000002205 -0.000015732 -0.000048527 0.000025973 -0.000003932 -0.000008640 0.000005354 0.000019454 0.000015840 0.000008264 0.000034610 0.000004902 -0.000017257 -0.000025722 -0.000032861 -0.000056833 -0.000002773 0.000020686 0.000006524 0.000034706 -0.000033511 0.000011291 -0.000026950 -0.000019506 0.000013146 -0.000012886 -0.000001433 0.000011672 -0.000009393 0.000004679 0.000017801 252.18339999999984 AuxInfo=1/0/N:12,20,15,16,17,18,7,8,9,10,11,5,6,14,19,13,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,14.3,15.3,16.3,19.1/rA:42O1ONNCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s3s6;s4s5;s4s6;s3;s1s4;s13;s14;s14;s15;s16;s2s17s18;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000051190 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:12,20,15,16,17,18,7,8,9,10,11,5,6,14,19,13,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,14.3,15.3,16.3,19.1/rA:42O1ONNCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s3s6;s4s5;s4s6;s3;s1s4;s13;s14;s14;s15;s16;s2s17s18;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5922.inp" -scrdir="/scratch/" chk=000051190-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 000051190 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000789 0.000155 0.091651 0.026669 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.154931e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1610.4144578100 244 568 244 74 74 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 42 42 42 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 0 252.18339999999984 AuxInfo=1/0/N:12,20,15,16,17,18,7,8,9,10,11,5,6,14,19,13,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,14.3,15.3,16.3,19.1/rA:42O1ONNCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s3s6;s4s5;s4s6;s3;s1s4;s13;s14;s14;s15;s16;s2s17s18;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.392298 0.000000 4.514560 7.271201 0.000000 2.328004 6.599686 2.958551 0.000000 4.844582 7.537596 2.505957 2.534564 0.000000 4.159793 8.775315 2.535887 2.502875 2.484377 0.000000 5.075651 8.871205 2.946820 2.932402 1.547012 1.547142 0.000000 5.221768 7.266073 1.479728 3.192321 1.547065 2.932896 2.510261 0.000000 4.524312 8.480393 1.483842 3.110889 2.917321 1.550108 2.525301 2.479850 0.000000 3.685812 6.553018 3.094133 1.479304 1.552806 2.927035 2.530896 2.602519 3.559345 0.000000 2.766428 8.006737 3.178068 1.477288 2.950283 1.549381 2.520533 3.646901 2.601757 2.508700 0.000000 5.470694 7.420194 1.473526 4.285237 3.831424 3.845987 4.302504 2.455757 2.449105 4.450700 4.525976 0.000000 1.278252 5.736177 3.710294 1.392507 3.787546 3.691661 4.313250 4.176574 4.021562 2.549670 2.460532 4.764241 0.000000 2.412860 4.237063 4.156138 2.494489 4.279103 4.843488 5.216971 4.431257 4.909954 3.015341 3.832743 4.952863 1.505596 0.000000 2.983385 3.683134 5.575251 3.673760 5.531725 6.123011 6.468733 5.795492 6.293966 4.136472 4.948293 6.316573 2.526017 1.420269 0.000000 3.545758 3.761079 3.636355 3.090725 4.120591 5.042196 5.286533 3.832540 4.744668 3.245766 4.424541 4.131426 2.546812 1.415968 2.442077 0.000000 4.319827 2.383647 6.379890 4.884788 6.416575 7.288578 7.531422 6.507070 7.300822 5.122942 6.233318 6.913433 3.821687 2.455621 1.404357 2.822795 0.000000 4.731980 2.497691 4.774698 4.472700 5.257937 6.412126 6.552417 4.842497 6.014311 4.448635 5.833974 4.983683 3.844007 2.462405 2.830009 1.412951 2.458777 0.000000 5.042658 1.403295 6.046855 5.208806 6.301038 7.413903 7.569106 6.105012 7.183436 5.252833 6.607600 6.345069 4.337663 2.837090 2.443189 2.443033 1.419203 1.417695 0.000000 7.371472 1.463930 7.446447 7.326861 7.893783 9.270899 9.297390 7.383017 8.782223 7.153928 8.714947 7.353058 6.618471 5.143140 4.893993 4.301394 3.725358 2.889492 2.452668 0.000000 5.759281 7.808822 3.438441 3.446643 1.108184 3.463750 2.189981 2.160025 3.929995 2.154311 3.936506 4.610748 4.641280 4.945708 6.083667 4.715847 6.846691 5.677574 6.670213 8.099505 0.000000 4.761933 9.817754 3.454434 3.428769 3.463526 1.108013 2.189898 3.919141 2.157203 3.938985 2.152855 4.601189 4.527891 5.800439 7.025230 6.086567 8.248544 7.469777 8.444091 10.339027 4.334965 0.000000 5.286175 9.321995 3.983720 3.232147 2.199610 2.194835 1.107697 3.487521 3.497571 2.774302 2.734229 5.380890 4.601354 5.583903 6.696651 5.865984 7.820206 7.133850 8.013126 9.862431 2.530716 2.541660 0.000000 6.088405 9.647770 3.264983 3.975538 2.194058 2.200694 1.107476 2.726425 2.772543 3.501878 3.496023 4.391976 5.333349 6.172088 7.467681 6.075732 8.469401 7.278110 8.387936 9.946911 2.540493 2.531930 1.786402 0.000000 6.265966 8.203932 2.164030 4.204649 2.173926 3.389098 2.751611 1.124508 2.849469 3.544142 4.428882 2.745915 5.265607 5.553957 6.912898 4.897024 7.586687 5.809164 7.108790 8.193475 2.439889 4.185735 3.742462 2.496003 0.000000 5.460746 6.424577 2.108331 3.579888 2.194801 3.924555 3.486086 1.108467 3.415100 2.849411 4.376107 2.675566 4.310635 4.175886 5.457162 3.306727 5.953197 4.072952 5.369447 6.426313 2.506062 4.960518 4.354736 3.754108 1.792728 0.000000 4.237043 8.560166 2.106532 3.419949 3.881248 2.191115 3.491436 3.408034 1.107135 4.228238 2.805886 2.674844 4.014433 4.968119 6.289428 4.892971 7.318286 6.154516 7.262402 8.905517 4.942438 2.527774 4.351595 3.809364 3.856355 4.198651 0.000000 5.632325 9.404357 2.156636 4.151866 3.425860 2.172414 2.809815 2.858372 1.124511 4.396877 3.534566 2.706152 5.135258 5.986378 7.383948 5.712282 8.350532 6.913235 8.147967 9.596140 4.269309 2.399520 3.798313 2.598144 2.774934 3.854651 1.794463 0.000000 3.933571 5.565228 3.409147 2.115431 2.200252 3.889956 3.497299 2.826234 4.233038 1.100690 3.430672 4.550547 2.672546 2.535229 3.569971 2.531951 4.335281 3.545130 4.324622 6.132909 2.531771 4.949398 3.807349 4.358924 3.822856 2.626520 4.845150 5.083612 0.000000 4.095500 7.102802 4.125047 2.115822 2.165162 3.418139 2.801097 3.526009 4.380329 1.114211 2.869537 5.521012 3.105729 3.642299 4.506075 4.113578 5.528477 5.231331 5.840233 7.811249 2.393778 4.261406 2.588528 3.788859 4.320859 3.802159 5.061235 5.148398 1.781915 0.000000 3.215510 8.627903 4.190460 2.134335 3.417557 2.176308 2.775033 4.434091 3.538102 2.885774 1.112651 5.582973 3.051004 4.441378 5.369930 5.214235 6.707277 6.594729 7.235627 9.433777 4.219162 2.431489 2.525730 3.762396 5.140019 5.172088 3.792885 4.326458 3.880931 2.806894 0.000000 2.305985 8.117373 3.543282 2.088359 3.925600 2.214824 3.501635 4.355811 2.856339 3.415209 1.102406 4.681120 2.488565 3.939400 4.969691 4.615649 6.279766 6.008097 6.720900 8.865827 4.962429 2.537361 3.772712 4.374285 5.154247 5.036498 2.611897 3.821041 4.186880 3.845184 1.781114 0.000000 5.749484 6.639539 2.123453 4.608754 4.124717 4.654949 4.925189 2.679473 3.406898 4.607826 5.155196 1.105812 4.925832 4.772377 6.054830 3.696761 6.441461 4.284608 5.685434 6.427450 4.759993 5.521790 5.969189 5.071688 3.045550 2.420907 3.660567 3.741118 4.440291 5.705107 6.203363 5.355544 0.000000 6.468917 8.392678 2.174171 5.129505 4.236921 4.222580 4.526856 2.812365 2.791618 5.153432 5.194711 1.120848 5.766465 6.017220 7.395295 5.179332 7.983725 5.977225 7.365739 8.219161 4.887718 4.826881 5.634478 4.334913 2.633547 3.148292 3.138094 2.572888 5.331812 6.162360 6.190066 5.413325 1.798754 0.000000 5.278722 7.584359 2.119410 4.547850 4.621865 4.139930 4.927102 3.406080 2.675708 5.032491 4.659657 1.104723 4.805767 5.072074 6.375594 4.369678 7.001037 5.224577 6.506775 7.571884 5.511944 4.767606 5.967823 5.092768 3.777891 3.654363 2.423819 3.011714 5.167165 6.101820 5.757570 4.550704 1.788547 1.800301 0.000000 2.797404 4.555491 6.201915 3.905440 6.010950 6.347758 6.764712 6.466610 6.713262 4.524042 5.000297 7.058471 2.712742 2.172600 1.094868 3.429801 2.173080 3.924160 3.438639 5.859587 6.583640 7.143105 6.848667 7.822105 7.585471 6.262985 6.650942 7.825306 4.151511 4.694571 5.237400 4.940290 6.919200 8.131179 7.057912 0.000000 3.777253 4.671078 2.608732 2.873011 3.470023 4.345903 4.599830 2.891724 3.837711 2.974920 4.033631 3.057123 2.741726 2.165783 3.429084 1.096736 3.918571 2.183440 3.441843 4.973144 4.153025 5.401252 5.333302 5.273602 3.924213 2.424901 4.061602 4.733940 2.461718 4.011551 4.947943 4.280950 2.669325 4.089663 3.401008 4.324335 0.000000 5.047453 2.559951 7.463116 5.818777 7.414481 8.267508 8.506997 7.576802 8.345631 6.063857 7.129832 7.998479 4.709166 3.455951 2.185901 3.916671 1.094157 3.439483 2.167436 4.020524 7.800695 9.197299 8.721943 9.471668 8.655311 7.016832 8.333416 9.408780 5.289714 6.351418 7.513659 7.139231 7.516502 9.072565 8.054779 2.529642 5.012368 0.000000 5.634842 2.789321 4.871739 5.171350 5.549053 6.830318 6.898293 4.874910 6.238939 5.013370 6.471797 4.806378 4.714509 3.447130 3.924022 2.172109 3.457330 1.094421 2.193805 2.586929 5.894563 7.898143 7.582818 7.490593 5.705167 3.970200 6.422419 7.017934 4.104011 5.869703 7.303673 6.678073 3.925617 5.697945 5.114141 5.017759 2.507287 4.349599 0.000000 8.316633 2.048143 8.545355 8.365695 8.947739 10.356705 10.365594 8.460910 9.881315 8.180523 9.765773 8.426119 7.613352 6.121958 5.715146 5.367648 4.431275 3.962068 3.328954 1.099933 9.109699 11.424509 10.903810 11.018793 9.253195 7.487050 9.992394 10.694359 7.142641 8.785571 10.455871 9.903950 7.481689 9.274421 8.627726 6.602958 6.069415 4.485189 3.680853 0.000000 7.544976 2.133679 7.123429 7.152972 7.378943 8.988555 8.848160 6.863452 8.518611 6.769374 8.558271 7.059962 6.639705 5.199327 5.137982 4.224731 4.106453 2.873065 2.779851 1.107696 7.460890 10.081848 9.413665 9.431586 7.595175 5.840091 8.773329 9.266319 5.711817 7.409876 9.262581 8.837663 6.094723 7.846333 7.433702 6.150915 4.770944 4.534940 2.378040 1.804605 0.000000 7.277854 2.132971 7.127896 7.320000 7.924968 9.107250 9.264805 7.238041 8.457438 7.283504 8.624851 6.849686 6.593299 5.194186 5.114486 4.229734 4.086181 2.879705 2.775632 1.107577 8.238369 10.147654 9.925218 9.870084 8.022312 6.315826 8.488982 9.238218 6.334525 8.059335 9.437842 8.683848 5.908897 7.704285 6.961423 6.109193 4.764608 4.504538 2.385018 1.804602 1.809646 0.000000 C16H22N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:12,20,15,16,17,18,7,8,9,10,11,5,6,14,19,13,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,14.3,15.3,16.3,19.1/rA:42O1ONNCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s3s5;s3s6;s4s5;s4s6;s3;s1s4;s13;s14;s14;s15;s16;s2s17s18;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6201028 0.2002904 0.1740276 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= 13530 NPrTT= 68382 LenC2= 12098 LenP2D= 38967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.41D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 242 242 242 242 242 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -881.332146101055 -881.226360277248 0.105785823806 -881.478067337574 -0.251707060325 -881.602486027390 -0.124418689816 -881.664729599282 -0.062243571892 -881.673299822159 -0.008570222877 -881.674001766972 -0.000701944813 -881.674203035332 -0.000201268359 -881.674226826321 -0.000023790989 -881.674329018532 -0.000102192212 -881.674329155180 -0.000000136648 -881.674329540387 -0.000000385207 -881.674329887374 -0.000000346986 -881.674330010404 -0.000000123030 -881.674330017833 -0.000000007430 -881.674330018062 -0.000000000229 -881.674330018155 -0.000000000093 -881.674330018114 0.000000000041 -881.674330018 18 8.772678157988e+02 -5.274586873664e+03 1.905230270037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086227. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.88D+02 7.45D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.13D+02 1.99D+00. 126 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 4.91D-01 6.68D-02. 126 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.96D-04 1.23D-03. 70 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 2.74D-08 1.40D-05. 5 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 2.18D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 9.15D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 581 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.058 12.052 187.540 1.010 4.924 137.906 404.287 18.718 355.009 5.659 30.424 242.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4151.500S 2017-05-16T05:07:51.000+02:00 -18.79245 -18.71061 -14.01531 -13.99149 -9.97854 -9.96379 -9.95166 -9.93022 -9.92408 -9.92085 -9.91917 -9.91415 -9.91292 -9.90955 -9.90565 -9.90458 -9.90401 -9.90235 -9.89944 -9.89938 -0.96797 -0.92360 -0.85317 -0.83344 -0.77343 -0.73808 -0.71291 -0.69021 -0.67556 -0.64267 -0.63643 -0.62951 -0.60736 -0.55881 -0.55400 -0.55134 -0.53672 -0.50015 -0.47978 -0.47386 -0.45333 -0.43150 -0.42949 -0.42075 -0.41619 -0.41305 -0.39896 -0.39718 -0.39301 -0.39018 -0.38456 -0.37506 -0.36931 -0.36505 -0.35751 -0.35110 -0.33922 -0.33525 -0.33333 -0.32045 -0.31932 -0.30764 -0.30321 -0.29972 -0.29103 -0.27832 -0.27507 -0.27132 -0.26753 -0.22520 -0.19821 -0.19297 -0.17725 -0.15752 -0.04411 -0.03475 0.01205 0.04356 0.05999 0.07985 0.08484 0.09024 0.09496 0.09761 0.10455 0.10659 0.11153 0.11634 0.12025 0.12972 0.13254 0.13411 0.14755 0.15136 0.15484 0.15988 0.16278 0.16713 0.16761 0.17197 0.17626 0.17679 0.18120 0.18927 0.19047 0.19953 0.20284 0.21038 0.21123 0.21173 0.21638 0.22556 0.23111 0.23794 0.24293 0.25793 0.26421 0.26779 0.27047 0.28023 0.28592 0.29316 0.29726 0.29977 0.30632 0.30970 0.31788 0.32103 0.33660 0.34237 0.34708 0.35640 0.35926 0.36747 0.37460 0.37895 0.38470 0.39323 0.39464 0.40696 0.40778 0.41885 0.42318 0.43136 0.43576 0.43899 0.44625 0.44952 0.45982 0.46565 0.46935 0.48027 0.49230 0.49864 0.51598 0.53374 0.53729 0.54740 0.54980 0.55959 0.57834 0.58520 0.58848 0.61332 0.62936 0.64953 0.64999 0.67340 0.70576 0.72241 0.74369 0.75636 0.76414 0.78759 0.80288 0.80533 0.82721 0.84205 0.85292 0.86489 0.88493 0.88645 0.91174 0.92498 0.93324 0.95418 0.96931 0.97792 0.99198 1.00481 1.01515 1.02037 1.02477 1.04090 1.04739 1.04977 1.05501 1.06820 1.07900 1.09526 1.10627 1.12759 1.14272 1.14674 1.16584 1.17321 1.17783 1.18357 1.20101 1.22010 1.23038 1.24163 1.27065 1.29129 1.31747 1.38538 1.40794 1.43554 1.51013 1.52642 1.52866 1.58822 1.72212 1.79133 22.30393 22.46852 22.51108 22.52216 22.55317 22.56374 22.58462 22.59420 22.60366 22.63659 22.65173 22.66080 22.67982 22.68779 22.72990 22.80278 31.53150 31.54250 41.55888 41.58778 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.290137 -0.264766 -0.066176 -0.105165 -0.083708 -0.083507 -0.489104 -0.423418 -0.403922 -0.426660 -0.422648 -0.610313 0.127425 0.255654 -0.367103 -0.350049 -0.356178 -0.368158 0.322963 -0.537581 0.203147 0.205909 0.217127 0.220102 0.184696 0.213098 0.220483 0.178405 0.248397 0.222203 0.213296 0.260964 0.213688 0.190583 0.230941 0.261140 0.283206 0.250567 0.238253 0.245602 0.218837 0.221906 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 O O N N C C C C C C C C C C C C C C C C -0.290137 -0.264766 -0.066176 -0.105165 0.119439 0.122402 -0.051875 -0.025623 -0.005034 0.043940 0.051612 0.024899 0.127425 0.255654 -0.105963 -0.066843 -0.105611 -0.129905 0.322963 0.148764 0.00000 -7.46602217e-01 2.06456326e+00 1.09395140e+00 2.51058288e+02 1.20519383e+01 1.87539971e+02 1.01004129e+00 4.92425545e+00 1.37906465e+02 -11.8454 0.0000 0.0007 0.0009 6.7686 10.4852 40.2582 45.4428 50.3984 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.5352 45.3646 50.2134 61.5044 106.4222 124.7791 130.8403 164.8291 194.3697 227.3369 239.0553 251.4662 257.6474 284.4336 303.0894 310.3206 325.0292 344.2076 363.1577 374.5351 401.0628 419.9158 429.2802 462.9063 482.5382 507.7684 547.1540 584.5643 624.4797 656.8523 673.4162 700.4134 738.5393 753.7967 775.1481 804.0098 811.9830 824.2210 844.9421 880.3829 895.4403 914.2431 922.0046 961.0257 964.1645 974.5659 980.7842 982.3817 989.5686 992.4951 1006.5376 1055.8711 1070.1581 1097.7101 1105.7613 1109.4167 1113.2766 1120.7689 1125.8749 1130.9153 1150.0139 1155.9865 1157.9405 1176.1400 1199.0595 1227.0585 1242.2841 1253.1179 1261.0703 1274.6714 1294.0244 1300.5994 1319.4382 1323.9600 1329.7476 1338.8908 1356.1205 1362.6333 1367.7601 1369.2747 1378.3328 1406.5214 1417.9187 1431.8088 1437.0325 1457.1737 1462.2275 1463.7203 1466.7193 1470.5469 1473.3275 1478.2019 1482.6777 1485.3806 1498.8871 1542.6248 1578.7821 1616.4712 2800.1040 2812.6116 2850.1599 2916.2297 2936.2896 2958.3331 2972.8971 2990.2882 3002.4863 3006.3417 3011.1847 3013.3096 3035.4758 3045.7802 3071.9872 3073.3542 3084.3839 3122.9442 3124.4116 3147.9615 3155.5180 3170.7375 4.5064 3.7375 4.2451 5.0361 3.4679 2.8175 3.8082 3.4477 2.4256 1.1710 1.7280 3.0924 2.5650 4.2669 3.4015 3.4002 2.5388 2.6482 2.4879 2.0997 2.9383 2.9103 2.5515 4.1879 3.5549 2.6930 4.1431 4.3800 6.7388 4.8960 4.7300 5.6764 4.6723 4.5955 4.9709 3.4693 2.6568 1.3082 1.6802 3.0517 1.5892 1.5733 2.5609 1.8998 1.4145 1.6134 1.7459 2.4619 5.6315 3.2244 2.5890 1.6254 2.0234 1.2535 1.4322 1.4157 1.2617 1.4260 1.5395 1.5448 2.3663 1.4459 1.8089 1.2474 1.1364 3.1163 1.9477 1.8889 1.5805 2.1673 1.7339 1.2751 2.0999 1.4019 1.4227 1.7977 1.4450 1.3777 1.5082 4.1781 1.3917 2.9390 3.6789 1.1770 1.1847 1.0761 1.0796 1.0755 1.0504 1.0943 1.0731 1.0875 1.0661 1.0951 2.4984 8.9514 7.6074 6.2002 1.0718 1.0704 1.0574 1.0720 1.0705 1.0330 1.0613 1.0862 1.0850 1.0852 1.0727 1.0863 1.1032 1.1038 1.1004 1.0909 1.0890 1.0929 1.0963 1.0883 1.0936 1.0970 0.0039 0.0045 0.0063 0.0112 0.0231 0.0258 0.0384 0.0552 0.0540 0.0357 0.0582 0.1152 0.1003 0.2034 0.1841 0.1929 0.1580 0.1849 0.1933 0.1735 0.2785 0.3023 0.2770 0.5287 0.4877 0.4091 0.7308 0.8818 1.5483 1.2446 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