Gaussian 09 GINC-KIMIK2032 CBGUSER 000229379 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,12,10,8,6,7,4,5,9,3,11,2,1/E:(6,7)(8,9)/CRV:12.3,13.1/rA:36OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;;s8;s8;s1s2s9;s10;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5628.inp" -scrdir="/scratch/" chk=000229379.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 000229379 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 16 16 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 3 11 11 4 5 15 6 16 17 7 18 19 7 20 21 22 23 9 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 34 35 36 1.4726 1.3751 1.2089 1.5356 1.5353 1.108 1.5388 1.1024 1.1072 1.5366 1.1065 1.1019 1.5414 1.102 1.1044 1.102 1.1044 1.5327 1.5332 1.1082 1.1106 1.5031 1.1121 1.1116 1.5345 1.1073 1.1074 1.5352 1.1074 1.1072 1.527 1.1077 1.1076 1.0961 1.0958 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 7 7 20 5 5 5 6 6 22 9 9 9 10 10 24 8 8 8 11 11 26 8 8 8 12 12 28 1 1 2 10 10 10 13 13 30 12 12 12 14 14 32 13 13 13 34 34 35 1 3 3 3 3 3 3 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 4 5 15 5 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 2 9 9 13 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 118.5888 104.4706 108.3735 107.9796 108.3346 113.8428 113.3449 106.8472 110.8602 110.0558 111.563 111.2374 106.3273 105.8224 109.7882 111.8182 110.9278 112.174 106.3694 107.0488 111.3936 110.3322 111.2707 110.3951 106.444 106.5456 111.4546 110.5118 111.4403 110.5459 106.403 111.2535 109.8387 109.5851 110.1831 110.3338 105.4877 110.9749 110.6842 110.9715 108.4365 110.3052 105.294 111.1594 110.0398 110.0105 109.8476 109.7904 105.8573 121.8252 108.5164 129.6567 111.4569 109.9809 110.0277 109.7788 109.7813 105.6528 111.6527 109.8848 109.8986 109.6857 109.6967 105.8576 111.6286 111.1935 111.6436 107.3951 107.3389 107.4079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 3 3 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 10 10 10 24 24 24 25 25 25 9 9 9 24 24 24 25 25 25 8 8 26 26 27 27 8 8 8 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 3 3 11 11 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 5 15 2 9 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 7 20 21 7 20 21 7 20 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 1 2 1 2 1 2 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 34 35 36 34 35 36 34 35 36 -150.2688 94.3881 -28.7582 1.2574 -178.302 -119.6151 118.6268 1.2795 -4.2447 -126.0028 116.6499 122.8306 1.0724 -116.2748 130.0424 10.2725 -107.5455 17.2461 -102.5237 139.6583 -110.1154 130.1147 12.2968 -10.4357 -132.2839 109.721 110.878 -10.9702 -128.9654 -130.5748 107.577 -10.4182 -23.5576 -145.3243 96.5776 95.4616 -26.3051 -144.4032 -145.7425 92.4909 -25.6072 21.1854 142.9611 -98.9278 143.1107 -95.1136 22.9975 -98.931 22.8447 140.9558 -175.5618 -55.1128 61.4168 62.17 -177.381 -60.8514 -53.277 67.172 -176.2984 -179.6314 -57.713 58.5425 -57.5626 64.3558 -179.3887 58.5178 -179.5638 -63.3083 -147.9538 32.5326 90.2738 -89.2399 -24.5491 155.9372 -179.9164 -57.9255 58.0573 58.0535 -179.9556 -63.9728 -57.9623 64.0286 -179.9886 -179.9989 58.063 -58.0372 57.8936 -64.0445 179.8552 -57.8303 -179.7684 64.1313 -60.0083 -179.9206 60.1406 62.0444 -57.8679 -177.8066 177.9138 58.0015 -61.9372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 6960 LenP2D= 22308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.98D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00140 0.00296 0.00305 0.00319 0.00346 0.00406 0.00427 0.00935 0.01899 0.02114 0.02163 0.03420 0.03460 0.03485 0.03564 0.03768 0.03909 0.04103 0.04305 0.04753 0.04767 0.04784 0.04805 0.04851 0.04905 0.05011 0.05166 0.05322 0.05483 0.05513 0.05566 0.05773 0.06768 0.06839 0.06945 0.07221 0.07290 0.07560 0.08279 0.08378 0.08390 0.08417 0.08920 0.09627 0.09830 0.11114 0.12181 0.12246 0.12255 0.12273 0.13178 0.13278 0.15980 0.16003 0.16057 0.19110 0.20357 0.20937 0.21886 0.21901 0.22020 0.22632 0.23256 0.25470 0.26348 0.27076 0.27998 0.28332 0.28888 0.28972 0.29056 0.29136 0.29517 0.29781 0.30509 0.31990 0.32404 0.32429 0.32536 0.32801 0.32845 0.32852 0.32864 0.32867 0.32880 0.32884 0.32902 0.32937 0.33018 0.33232 0.33345 0.33436 0.33467 0.33511 0.33858 0.34126 0.34141 0.34184 0.39352 0.50100 0.91323 RFO step: Lambda=-8.17601198D-09. 1 2 3 0.00171758 0.00000228 0.00000000 0.00000657 0.00000635 0.00000635 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 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 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 2.85319 2.64104 2.36972 2.90762 2.94070 2.08443 2.92641 2.09361 2.08417 2.95479 2.08497 2.08659 2.93638 2.08650 2.08991 2.08636 2.09115 2.91480 2.91799 2.09368 2.09066 2.87439 2.09781 2.08868 2.92020 2.09860 2.09886 2.92097 2.09769 2.09789 2.91782 2.09638 2.09648 2.09097 2.08933 2.09093 2.03542 1.84283 1.92537 1.86657 1.84714 2.00606 1.97182 1.81132 1.89699 1.95147 1.92067 1.99324 1.88792 1.85346 1.91261 1.92792 1.95503 1.95321 1.86236 1.80088 1.97312 1.90958 1.96902 1.92525 1.88504 1.83566 1.95884 1.92171 1.96106 1.91524 1.87175 1.95940 1.90910 1.90442 1.91376 1.92211 1.85191 1.97447 1.91586 1.94862 1.87283 1.89785 1.84846 1.97183 1.91349 1.90971 1.90535 1.90524 1.85452 2.15053 1.92954 2.20306 1.97655 1.90799 1.90836 1.90684 1.90639 1.85368 1.97129 1.90523 1.90526 1.91197 1.91192 1.85449 1.93669 1.94709 1.93666 1.88146 1.87756 1.88160 -2.85984 1.43523 -0.71549 0.02354 -3.10785 -1.47980 2.75959 0.67676 0.56199 -1.48180 2.71855 2.75072 0.70693 -1.37590 1.78195 -0.33294 -2.37993 -0.20343 -2.31832 1.91788 -2.41310 1.75519 -0.29179 -0.70328 -2.83565 1.34606 1.32390 -0.80847 -2.90993 -2.83230 1.31852 -0.78295 -0.23145 -2.36878 1.83076 1.85597 -0.28137 -2.36501 -2.33649 1.80936 -0.27428 0.57431 2.71021 -1.49226 2.70942 -1.43786 0.64286 -1.46398 0.67192 2.75264 -3.05907 -0.96784 1.07649 1.09560 -3.09636 -1.05203 -0.92323 1.16800 -3.07085 -3.12782 -0.99850 1.02892 -1.00195 1.12737 -3.12840 1.02959 -3.12427 -1.09686 -2.77901 0.37317 1.38847 -1.74254 -0.60354 2.54864 -3.13779 -1.00731 1.01522 1.01150 -3.14120 -1.11866 -1.00883 1.12165 -3.13900 -3.13881 1.01288 -1.00735 1.01325 -1.11824 -3.13848 -1.00754 -3.13903 1.12391 -1.04249 -3.14079 1.04394 1.08521 -1.01308 -3.11154 3.11297 1.01468 -1.08378 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00007 0.00013 -0.00001 -0.00002 0.00001 -0.00001 -0.00012 0.00004 -0.00003 -0.00009 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00001 -0.00011 0.00010 -0.00011 -0.00002 0.00012 -0.00004 -0.00005 -0.00013 0.00012 -0.00003 -0.00010 -0.00012 0.00023 -0.00016 0.00014 0.00001 -0.00020 -0.00001 0.00016 0.00000 0.00014 -0.00008 -0.00015 0.00006 -0.00002 0.00021 -0.00012 0.00002 -0.00003 0.00000 0.00004 0.00001 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0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00016 0.00016 0.00006 0.00004 -0.00002 -0.00023 -0.00025 -0.00018 -0.00016 -0.00018 -0.00011 -0.00018 -0.00021 -0.00014 0.00028 0.00050 0.00040 0.00027 0.00049 0.00040 0.00036 0.00059 0.00049 -0.00003 -0.00006 -0.00002 -0.00004 -0.00008 -0.00003 -0.00001 -0.00004 0.00001 -0.00027 -0.00029 -0.00029 -0.00040 -0.00042 -0.00042 -0.00042 -0.00044 -0.00044 0.00019 0.00013 0.00019 0.00019 0.00013 0.00019 0.00014 0.00009 0.00015 -0.00017 -0.00021 -0.00017 -0.00018 -0.00021 -0.00018 -0.00018 -0.00021 -0.00017 -0.00015 -0.00014 -0.00016 -0.00014 -0.00014 -0.00016 -0.00014 -0.00014 -0.00015 0.00051 0.00045 0.00055 0.00048 0.00050 0.00043 -0.00022 -0.00022 -0.00021 -0.00022 -0.00022 -0.00021 -0.00021 -0.00021 -0.00020 -0.00010 -0.00011 -0.00009 -0.00011 -0.00012 -0.00010 -0.00010 -0.00011 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00004 -0.00003 -0.00001 0.00012 0.00014 -0.00001 -0.00004 0.00000 -0.00001 -0.00013 0.00002 -0.00002 -0.00011 0.00003 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00013 0.00008 -0.00010 0.00011 -0.00021 0.00000 0.00015 -0.00006 -0.00011 -0.00011 0.00017 -0.00004 -0.00001 -0.00017 0.00029 -0.00036 0.00018 0.00008 -0.00017 -0.00003 0.00020 0.00002 0.00013 -0.00012 -0.00018 0.00000 -0.00001 0.00028 -0.00013 0.00003 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00007 -0.00005 0.00003 -0.00005 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00113 0.00090 0.00091 -0.00007 -0.00021 -0.00165 -0.00157 -0.00141 -0.00145 -0.00137 -0.00121 -0.00150 -0.00142 -0.00126 0.00264 0.00317 0.00301 0.00239 0.00292 0.00276 0.00257 0.00310 0.00294 -0.00007 0.00003 0.00007 -0.00011 -0.00001 0.00003 -0.00013 -0.00003 0.00001 -0.00241 -0.00264 -0.00267 -0.00283 -0.00305 -0.00309 -0.00286 -0.00308 -0.00312 0.00154 0.00158 0.00171 0.00141 0.00145 0.00158 0.00135 0.00139 0.00152 -0.00054 -0.00045 -0.00045 -0.00054 -0.00045 -0.00045 -0.00053 -0.00044 -0.00044 -0.00011 -0.00012 -0.00014 -0.00012 -0.00013 -0.00016 -0.00013 -0.00014 -0.00017 -0.00052 -0.00066 -0.00063 -0.00077 -0.00061 -0.00075 -0.00034 -0.00033 -0.00032 -0.00032 -0.00031 -0.00030 -0.00030 -0.00030 -0.00028 -0.00012 -0.00014 -0.00011 -0.00014 -0.00015 -0.00013 -0.00013 -0.00015 -0.00012 -0.00015 -0.00016 -0.00014 -0.00014 -0.00015 -0.00014 -0.00014 -0.00015 -0.00014 2.85315 2.64101 2.36972 2.90774 2.94084 2.08443 2.92637 2.09361 2.08416 2.95466 2.08499 2.08657 2.93627 2.08653 2.08993 2.08637 2.09117 2.91477 2.91799 2.09368 2.09066 2.87444 2.09780 2.08869 2.92018 2.09860 2.09886 2.92098 2.09769 2.09789 2.91779 2.09638 2.09648 2.09097 2.08934 2.09093 2.03540 1.84296 1.92545 1.86647 1.84725 2.00585 1.97182 1.81146 1.89693 1.95136 1.92056 1.99340 1.88788 1.85345 1.91244 1.92821 1.95467 1.95339 1.86243 1.80071 1.97309 1.90977 1.96904 1.92538 1.88492 1.83548 1.95884 1.92170 1.96134 1.91511 1.87179 1.95937 1.90910 1.90445 1.91378 1.92211 1.85189 1.97448 1.91593 1.94857 1.87285 1.89781 1.84844 1.97187 1.91347 1.90971 1.90533 1.90524 1.85451 2.15057 1.92954 2.20303 1.97651 1.90802 1.90837 1.90685 1.90638 1.85368 1.97132 1.90522 1.90524 1.91197 1.91193 1.85448 1.93671 1.94709 1.93667 1.88145 1.87755 1.88159 -2.85870 1.43612 -0.71458 0.02347 -3.10806 -1.48145 2.75803 0.67536 0.56054 -1.48317 2.71735 2.74922 0.70551 -1.37716 1.78459 -0.32977 -2.37692 -0.20104 -2.31540 1.92064 -2.41053 1.75830 -0.28885 -0.70335 -2.83562 1.34614 1.32379 -0.80847 -2.90990 -2.83243 1.31849 -0.78294 -0.23386 -2.37142 1.82809 1.85313 -0.28442 -2.36810 -2.33935 1.80628 -0.27740 0.57585 2.71179 -1.49054 2.71083 -1.43641 0.64444 -1.46263 0.67331 2.75416 -3.05961 -0.96829 1.07605 1.09506 -3.09681 -1.05247 -0.92376 1.16756 -3.07129 -3.12792 -0.99861 1.02877 -1.00207 1.12724 -3.12856 1.02946 -3.12442 -1.09703 -2.77952 0.37251 1.38784 -1.74331 -0.60414 2.54789 -3.13813 -1.00764 1.01491 1.01118 -3.14151 -1.11896 -1.00913 1.12136 -3.13928 -3.13893 1.01275 -1.00746 1.01312 -1.11839 -3.13860 -1.00768 -3.13918 1.12379 -1.04264 -3.14094 1.04379 1.08507 -1.01323 -3.11168 3.11283 1.01453 -1.08392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.011368 0.001717 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.074005e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 3 11 11 4 5 15 6 16 17 7 18 19 7 20 21 22 23 9 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 34 35 36 1.5098 1.3976 1.254 1.5386 1.5562 1.103 1.5486 1.1079 1.1029 1.5636 1.1033 1.1042 1.5539 1.1041 1.1059 1.1041 1.1066 1.5424 1.5441 1.1079 1.1063 1.5211 1.1101 1.1053 1.5453 1.1105 1.1107 1.5457 1.11 1.1102 1.544 1.1094 1.1094 1.1065 1.1056 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 4 4 5 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 7 7 20 5 5 5 6 6 22 9 9 9 10 10 24 8 8 8 11 11 26 8 8 8 12 12 28 1 1 2 10 10 10 13 13 30 12 12 12 14 14 32 13 13 13 34 34 35 1 3 3 3 3 3 3 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 4 5 15 5 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 2 9 9 13 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 116.6208 105.5863 110.3156 106.9465 105.8334 114.9388 112.9769 103.7808 108.6896 111.8108 110.0462 114.204 108.1698 106.1954 109.5847 110.4617 112.015 111.911 106.7052 103.183 113.0516 109.4108 112.8168 110.3087 108.005 105.1757 112.2332 110.1057 112.3606 109.7352 107.2436 112.2653 109.3835 109.115 109.6504 110.1287 106.1066 113.129 109.7709 111.6476 107.3051 108.739 105.9087 112.9773 109.6351 109.4183 109.1683 109.162 106.2564 123.2165 110.5544 126.2262 113.2478 109.3197 109.341 109.2541 109.228 106.2083 112.9468 109.1616 109.1636 109.5478 109.5451 106.2543 110.964 111.56 110.9624 107.7996 107.5762 107.8079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 3 3 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 10 10 10 24 24 24 25 25 25 9 9 9 24 24 24 25 25 25 8 8 26 26 27 27 8 8 8 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 12 12 12 32 32 32 33 33 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 3 3 11 11 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 5 15 2 9 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 7 20 21 7 20 21 7 20 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 1 2 1 2 1 2 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 34 35 36 34 35 36 34 35 -163.8565 82.2324 -40.9946 1.3487 -178.0665 -84.7864 158.1131 38.7757 32.1995 -84.901 155.7616 157.6046 40.5041 -78.8333 102.098 -19.0763 -136.3599 -11.6557 -132.83 109.8863 -138.2605 100.5652 -16.7185 -40.2951 -162.4709 77.1238 75.8541 -46.3217 -166.727 -162.2786 75.5456 -44.8597 -13.2608 -135.7211 104.8949 106.339 -16.1213 -135.5053 -133.8708 103.6689 -15.7151 32.9053 155.2833 -85.5 155.2386 -82.3834 36.8333 -83.8798 38.4982 157.7149 -175.2716 -55.4532 61.6786 62.7732 -177.4085 -60.2766 -52.8971 66.9212 -175.9469 -179.2107 -57.2097 58.9526 -57.4076 64.5934 -179.2443 58.9913 -179.0077 -62.8455 -159.2254 21.3811 79.5534 -99.84 -34.5802 146.0263 -179.7824 -57.7148 58.168 57.9548 -179.9776 -64.0948 -57.8016 64.266 -179.8512 -179.8406 58.0339 -57.7172 58.0551 -64.0703 -179.8214 -57.7279 -179.8534 64.3955 -59.7305 -179.954 59.8132 62.178 -58.0455 -178.2783 178.3603 58.1369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13237 0.85926 0.95008 0.89074 0.99919 1.20932 1.22910 0.16063 0.39512 0.44871 1.13244 0.85924 0.97264 0.83071 1.29967 1.07449 1.04250 0.43693 0.23616 0.33133 1.17448 0.81401 0.75165 0.54946 0.72630 0.90718 0.90895 -0.02054 0.06404 0.12189 1.17427 0.81420 0.72653 0.62799 0.88288 0.87887 0.91476 0.11987 0.15063 0.19413 1.17428 0.81421 0.72827 0.61297 0.87010 0.92006 0.88451 0.09985 0.21526 0.14284 1.17429 0.81427 0.72683 0.59795 0.88688 0.88385 0.89269 0.15292 0.12797 0.18653 1.17429 0.81425 0.72614 0.60788 0.88101 0.86488 0.91674 0.13097 0.10722 0.22855 1.17427 0.81425 0.72321 0.61581 0.85168 0.92158 0.89208 0.04967 0.19243 0.15266 1.17422 0.81416 0.72429 0.65151 0.87047 0.92023 0.90412 0.08837 0.20972 0.17765 1.17429 0.81422 0.72439 0.61074 0.86804 0.90491 0.89005 0.04325 0.17941 0.15339 1.17457 0.81387 0.80649 0.22157 0.86673 0.83415 0.77369 0.04115 0.09157 0.14105 1.17430 0.81423 0.72529 0.60632 0.86462 0.90578 0.88969 0.04050 0.18071 0.15604 1.17429 0.81427 0.72501 0.59864 0.86175 0.90628 0.89235 0.04687 0.18194 0.15635 1.17423 0.81434 0.72643 0.67301 0.89012 0.91942 0.90944 0.16587 0.22857 0.20728 0.51335 0.22018 0.51661 0.26532 0.50971 0.24599 0.51044 0.26464 0.51533 0.24321 0.51736 0.25880 0.51661 0.26187 0.51667 0.26189 0.51683 0.26208 0.51343 0.27952 0.51020 0.26328 0.50572 0.26125 0.50667 0.24891 0.51513 0.29213 0.51470 0.29392 0.51436 0.29068 0.51459 0.29263 0.51498 0.28853 0.51502 0.28884 0.51497 0.27091 0.51568 0.26612 0.51506 0.27140 -0.6415 1.5399 0.8098 1.8543 -79.1952 -91.7581 -85.9914 0.4097 1.4204 -2.8369 6.4530 -6.1099 -0.3431 0.4097 1.4204 -2.8369 -77.6538 33.0402 -5.6790 -9.6444 1.9175 -4.8909 -16.0430 8.3418 2.7451 -0.8546 -8410.3583 -444.3109 -287.8558 -53.5446 52.7744 -75.8642 -2.8513 -2.9969 -3.1608 -1456.1413 -1427.8211 -127.5072 -0.1888 -2.7948 -24.4690 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,10,8,6,7,4,5,9,3,11,2,1/E:(6,7)(8,9)/CRV:12.3,13.1/rA:36OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;;s8;s8;s1s2s9;s10;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333639 0.000000 1.509841 2.777525 0.000000 2.428056 4.236891 1.538648 0.000000 2.516487 3.303748 1.556151 2.468928 0.000000 3.054593 5.015309 2.429145 1.548591 2.476173 0.000000 3.388704 4.763070 2.494754 2.431091 1.563609 1.553866 0.000000 3.748001 2.930635 5.007153 6.112421 5.712921 6.746420 6.886905 0.000000 2.399912 2.478030 3.807288 4.797860 4.504472 5.283460 5.512079 1.542445 0.000000 4.948529 4.438052 6.334728 7.309204 6.994382 7.798443 8.032529 1.544136 2.562882 0.000000 1.397576 1.254003 2.474643 3.716841 3.218814 4.380744 4.427706 2.556545 1.521064 3.925362 0.000000 6.282062 5.375659 7.579673 8.630043 8.251167 9.227105 9.400660 2.575901 3.947861 1.545302 5.131295 0.000000 7.524614 6.832272 8.901132 9.863581 9.543583 10.353691 10.592604 3.960250 5.144089 2.581235 6.472510 1.545711 0.000000 8.841188 7.902374 10.153863 11.175128 10.807193 11.750684 11.941953 5.151599 6.486876 3.959769 7.706664 2.575710 1.544042 0.000000 2.113568 2.479709 1.103034 2.239499 2.231230 3.416645 3.381093 4.977478 4.048423 6.423909 2.593076 7.510932 8.922853 10.064768 0.000000 3.366883 4.818397 2.165027 1.107889 2.904771 2.191286 2.795232 6.948382 5.731335 8.224579 4.524444 9.477130 10.767311 12.026132 2.463583 0.000000 2.526543 4.505998 2.201094 1.102896 3.422951 2.239414 3.427375 5.935165 4.653164 7.030095 3.807155 8.345582 9.518517 10.833785 2.734451 1.790489 0.000000 2.511330 2.986805 2.188598 3.296454 1.103321 3.137140 2.226105 5.156160 3.984606 6.352450 2.875463 7.607562 8.851183 10.121145 2.837663 3.914896 4.097672 0.000000 3.358281 3.533911 2.200492 3.143573 1.104178 3.332238 2.225448 6.249776 5.219162 7.622270 3.814600 8.762691 10.125678 11.302950 2.391449 3.233282 4.147149 1.771129 0.000000 4.096870 6.086245 3.416315 2.226263 3.438159 1.104129 2.228054 7.784469 6.311124 8.795255 5.451710 10.239239 11.330386 12.744093 4.304822 2.495542 2.730176 4.158970 4.151426 0.000000 2.846083 5.002461 2.799446 2.181644 2.920256 1.105932 2.197834 6.287405 4.762324 7.174571 4.150427 8.660904 9.680426 11.127535 3.875389 3.091201 2.494250 3.230835 3.947841 1.788033 0.000000 3.944399 5.269683 3.361338 3.395298 2.229394 2.222329 1.104054 7.174604 5.778257 8.194797 4.876048 9.594591 10.699185 12.080822 4.298309 3.866666 4.287768 2.412040 2.883922 2.751851 2.453478 0.000000 4.284788 5.468992 3.125133 2.883313 2.204311 2.190957 1.106589 7.813075 6.492037 9.027429 5.296564 10.355507 11.594469 12.911760 3.790717 2.816107 3.940069 3.033265 2.372918 2.443991 3.082594 1.779833 0.000000 3.955458 3.051073 5.092290 6.135389 6.020519 6.994746 7.237097 1.107929 2.177381 2.182310 2.828332 2.804223 4.250296 5.268352 4.870429 6.869931 5.856501 5.637973 6.481933 7.997864 6.640910 7.671905 8.090246 0.000000 4.101674 2.690930 5.172071 6.459370 5.655446 7.060333 6.958534 1.106330 2.172720 2.187257 2.747045 2.823413 4.263743 5.288712 5.056195 7.229925 6.453919 5.004675 6.042467 8.140898 6.689489 7.206638 7.834658 1.769625 0.000000 2.795996 3.038656 4.169913 5.139205 4.529383 5.305797 5.405167 2.184009 1.110116 2.775859 2.133201 4.230120 5.245407 6.657255 4.610267 6.137128 5.115162 3.808383 5.312277 6.330992 4.656386 5.456487 6.448458 3.096662 2.554879 0.000000 2.480813 3.274891 3.966691 4.631014 4.882926 5.139347 5.674288 2.204222 1.105280 2.851663 2.148366 4.284269 5.322791 6.719774 4.295955 5.608423 4.251631 4.526595 5.706848 6.071475 4.524956 5.985881 6.665376 2.540788 3.104516 1.768233 0.000000 5.018222 4.958467 6.472279 7.242887 7.278835 7.734871 8.177673 2.184052 2.788031 1.110529 4.233178 2.179032 2.808389 4.246416 6.629387 8.187591 6.812384 6.731713 8.003687 8.659535 7.043589 8.367700 9.191132 2.547510 3.102681 3.077719 2.624564 0.000000 5.151002 4.749391 6.550090 7.537793 6.994463 7.815696 7.950822 2.181353 2.798498 1.110668 4.190222 2.179053 2.807143 4.247226 6.777920 8.508869 7.351752 6.224865 7.663526 8.814380 7.113013 7.962878 8.984587 3.097950 2.538900 2.550765 3.192516 1.776914 0.000000 6.510964 5.255889 7.701823 8.892382 8.225403 9.474499 9.469027 2.802562 4.241892 2.180638 5.237971 1.110049 2.180146 2.803931 7.573400 9.698284 8.734397 7.519769 8.629100 10.528742 8.972780 9.635297 10.387540 3.120445 2.595214 4.443383 4.817722 3.095300 2.535529 0.000000 6.408174 5.447714 7.637722 8.645717 8.470175 9.409401 9.661716 2.806500 4.236385 2.180994 5.274268 1.110156 2.179887 2.800990 7.443080 9.419771 8.287469 7.945787 8.934374 10.400903 8.919034 9.973565 10.568265 2.577814 3.150615 4.766143 4.463024 2.534759 3.095651 1.775561 0.000000 7.656035 7.034368 9.051988 10.030854 9.539784 10.363639 10.527276 4.246378 5.262595 2.808548 6.632919 2.178431 1.109355 2.181966 9.177048 10.982470 9.755567 8.756268 10.152564 11.342324 9.632247 10.519296 11.557435 4.782365 4.450657 5.127265 5.510783 3.132092 2.577014 2.532900 3.093760 0.000000 7.565810 7.177105 8.994809 9.809798 9.748765 10.300577 10.697574 4.247059 5.255155 2.806120 6.659137 2.178497 1.109409 2.181971 9.067671 10.734541 9.354444 9.121802 10.410818 11.220052 9.578284 10.826372 11.716949 4.446273 4.794522 5.405821 5.200092 2.575765 3.126238 3.093970 2.534839 1.774943 0.000000 9.044488 7.863642 10.285990 11.418326 10.827781 11.983776 12.034670 5.308478 6.707852 4.282892 7.818562 2.841758 2.197933 1.106492 10.153313 12.241474 11.174324 10.094671 11.240952 13.015194 11.408026 12.150492 12.977087 5.483785 5.212181 6.830337 7.107383 4.811551 4.471543 2.616992 3.161561 2.548218 3.108264 0.000000 9.716118 8.901897 11.073987 12.045503 11.712028 12.557145 12.786705 6.092550 7.341017 4.779767 8.634470 3.539535 2.204799 1.105627 11.040947 12.930849 11.672854 11.000707 12.252568 13.528596 11.874861 12.876046 13.783984 6.260356 6.277490 7.429615 7.503053 4.935390 4.935244 3.820137 3.818272 2.530181 2.530741 1.787366 0.000000 8.968313 7.993101 10.236021 11.224002 11.014023 11.929381 12.185286 5.309634 6.702446 4.281641 7.841561 2.842369 2.197897 1.106471 10.054702 12.018814 10.824288 10.415741 11.476790 12.908537 11.362557 12.419276 13.120729 5.192273 5.511146 7.043414 6.868210 4.467468 4.811160 3.166877 2.614465 3.108195 2.547634 1.785502 1.787443 0.000000 2.4601860 0.1676239 0.1644643 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= 176 176 176 176 176 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 6955 LenP2D= 22252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.99D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 176 177 177 177 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.695048278168 -619.744639856581 -0.049591578413 -619.993705924422 -0.249066067841 -619.093370152742 0.900335771680 -619.997189693772 -0.903819541031 -620.099100592080 -0.101910898308 -620.100865984950 -0.001765392869 -620.101025682901 -0.000159697952 -620.101044133471 -0.000018450570 -620.101028633307 0.000015500165 -620.101028745725 -0.000000112419 -620.101028805828 -0.000000060102 -620.101028879594 -0.000000073767 -620.101028898562 -0.000000018968 -620.101028898943 -0.000000000381 -620.101028898962 -0.000000000019 -620.101028898966 -0.000000000004 -620.101028899 17 6.174742429043e+02 -3.207799511855e+03 1.088533583178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.52400520e-01 6.05836612e-01 3.18603477e-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 8 8 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 0.000407239 0.016135117 0.005518423 0.007260145 -0.062336661 -0.030837509 0.004364621 0.002346738 -0.002957078 -0.002453165 0.005408060 -0.008483329 -0.002517667 -0.008969361 0.003581231 -0.008202375 0.009230532 0.002578523 -0.009551100 -0.004776085 0.003360604 0.001146148 -0.003607742 0.002530290 0.007072892 0.003688914 0.002051923 -0.000437576 -0.002574914 -0.004786839 -0.002697711 0.048625657 0.027948235 0.000854344 0.002843785 0.004461545 0.001046581 -0.000103699 -0.000265620 0.005910217 0.001615081 0.001550049 -0.001708584 0.000839156 0.002713837 -0.000882120 -0.001024489 -0.001669607 0.000182516 -0.003724321 -0.000397300 0.000946217 0.002733065 -0.002098750 0.000259122 -0.001488352 -0.000226062 -0.002129898 0.000916231 0.000012476 0.000583454 0.000165602 0.000950995 -0.001490056 -0.000640822 0.001498151 -0.000258384 -0.000567518 -0.001714654 0.000003003 0.001366670 0.000465417 -0.000240245 0.002182258 0.001243678 0.000911336 -0.001670347 -0.002132672 -0.001680668 -0.005215992 -0.001659502 0.000067068 0.001830952 -0.000871725 0.000081529 -0.001706041 0.001102968 0.000032397 -0.001493072 0.001210400 -0.000276443 0.001792853 -0.001051889 -0.000769712 -0.001089553 0.000615712 -0.001012012 0.000948410 -0.000641761 0.000064260 -0.006756622 -0.000066054 0.006115986 0.002364198 0.002622911 -0.001001361 0.002712308 -0.006157018 0.062336661 0.009288455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.113473144604 -620.113501334510 -0.000028189906 -620.113501331204 0.000000003306 -620.113501392741 -0.000000061536 -620.113501452981 -0.000000060241 -620.113501457034 -0.000000004052 -620.113501457190 -0.000000000156 -620.113501457193 -0.000000000003 -620.113501457 8 6.168684569900e+02 -3.197389542841e+03 1.083700019926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 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 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 -18.793839 -18.751611 -10.019212 -9.952908 -9.907057 -9.895062 -9.893546 -9.891818 -9.890209 -9.890161 -9.887952 -9.886418 -9.884411 -9.877423 -0.995485 -0.919159 -0.758829 -0.729407 -0.700842 -0.659869 -0.642837 -0.636222 -0.588055 -0.540711 -0.514680 -0.512485 -0.510773 -0.479269 -0.446112 -0.430129 -0.429129 -0.409037 -0.405985 -0.392336 -0.382390 -0.371707 -0.366551 -0.348998 -0.346509 -0.332873 -0.331551 -0.315788 -0.306945 -0.303156 -0.299852 -0.297488 -0.295883 -0.283008 -0.281306 -0.279944 -0.278496 -0.271851 -0.268146 -0.244166 -0.218207 -0.037520 0.055650 0.080648 0.086119 0.092306 0.100220 0.106462 0.110628 0.113195 0.122370 0.130853 0.134103 0.141849 0.144710 0.146692 0.153607 0.156887 0.160294 0.171737 0.177779 0.180094 0.182026 0.185339 0.192042 0.198991 0.204241 0.208393 0.215548 0.218991 0.225169 0.229332 0.236059 0.243332 0.246856 0.254409 0.263196 0.270041 0.277630 0.280452 0.288770 0.292356 0.296925 0.302623 0.308249 0.311447 0.315603 0.327141 0.340965 0.347506 0.357892 0.364076 0.379439 0.390880 0.394849 0.410513 0.415879 0.430207 0.436053 0.439727 0.452349 0.456408 0.463283 0.472410 0.491831 0.505393 0.506192 0.511300 0.515607 0.542298 0.556743 0.568653 0.618432 0.671240 0.714308 0.721621 0.765315 0.789376 0.840192 0.861832 0.883957 0.902495 0.917123 0.918249 0.950319 0.953408 0.958907 0.991499 1.000280 1.004521 1.007165 1.015553 1.022344 1.051595 1.074369 1.085592 1.087715 1.100674 1.119039 1.121890 1.143455 1.154321 1.157713 1.172399 1.192327 1.194658 1.210267 1.233302 1.257116 1.310560 1.354206 1.402457 1.439244 1.504329 1.689007 1.779540 22.412034 22.458155 22.518109 22.580565 22.585434 22.613517 22.622506 22.656181 22.661734 22.673905 22.679291 22.685662 41.530780 41.558784 29.115433 29.117042 15.957047 15.959910 15.955798 15.956866 15.957510 15.958626 15.958314 15.958100 15.958172 15.958962 15.958274 15.957732 2.479196 2.799181 1.402572 1.350812 1.392891 1.477709 1.405310 1.494996 1.494906 1.593897 1.454948 1.311691 1.183975 1.479183 1.209046 1.072654 1.124347 1.114548 1.146797 1.720543 1.150724 1.241289 1.088905 1.288128 1.195630 1.247304 1.487080 1.323926 1.326873 1.308886 1.247847 1.311340 1.302913 1.630555 1.117623 1.182954 1.295082 1.017823 1.586634 2.232888 2.412835 2.255497 2.075115 1.194499 1.039620 0.988997 1.019039 1.090062 1.085031 1.082675 1.148269 1.221342 1.204421 1.345658 1.203943 1.290940 0.981538 1.282473 1.242449 1.296944 1.217868 1.248000 0.930091 1.410414 1.336274 1.326706 1.381279 1.192688 1.442851 1.291657 1.329487 1.363024 1.472366 1.468557 1.622976 1.454994 1.420338 1.393716 1.558914 1.298200 1.323302 1.431925 1.387405 1.391560 1.118983 1.538631 1.360412 1.404245 1.428885 1.762338 1.881033 1.570797 1.680473 1.636789 1.332177 1.896238 2.338325 1.961596 1.914108 2.340263 2.345385 2.303113 2.428745 2.324244 2.543276 1.858777 2.257432 1.829242 2.521466 2.041249 2.073489 2.087442 1.798093 1.995310 2.320264 2.188019 2.558316 2.367743 2.903497 2.981736 2.753836 3.014078 3.009013 2.925066 3.076680 2.944033 3.031746 2.926836 2.596805 3.022368 3.101222 3.012907 3.020609 2.774698 2.513321 2.596547 2.604337 2.689987 2.677932 2.627561 2.631595 2.569697 2.710346 2.556053 2.610839 2.627145 2.754280 2.818491 2.687114 2.799529 2.744827 2.931761 3.014657 2.816084 5.116335 5.218254 57.406728 57.418805 57.414579 57.412719 57.409288 57.411432 57.403190 57.382643 57.377311 57.371611 57.378242 57.371557 105.849051 105.840948 6.168684569900D+02 PT4371S Fri Jan 5 15:08:34 2018 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 O O 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 -0.274527 -0.216117 0.002579 -0.484132 -0.462339 -0.444181 -0.451940 -0.387646 -0.534744 -0.362686 0.235167 -0.357472 -0.357746 -0.708711 0.266463 0.218073 0.244302 0.224923 0.241461 0.223839 0.221527 0.221443 0.221085 0.207050 0.226524 0.233027 0.244424 0.192739 0.191378 0.194962 0.192782 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13243 0.85924 0.95116 0.90969 0.98438 1.19460 1.22983 0.17363 0.39725 0.44912 1.13253 0.85916 0.97546 0.85716 1.30319 1.04514 1.02913 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0.51161 0.28861 0.51186 0.24766 0.51261 0.25147 0.51379 0.25881 0.51551 0.25954 0.51325 0.26587 0.51533 0.26870 0.51555 0.27012 0.51290 0.28114 0.51129 0.26402 0.50621 0.25872 0.50857 0.24729 0.51369 0.29864 0.51339 0.30093 0.51322 0.29562 0.51325 0.29755 0.51413 0.29149 0.51413 0.29186 0.51085 0.27853 0.51140 0.27346 0.51089 0.27897 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 O O 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 -0.281321 -0.244929 -0.016860 -0.452689 -0.445025 -0.435976 -0.430377 -0.376149 -0.525524 -0.355497 0.240576 -0.353002 -0.354261 -0.695335 0.258814 0.199778 0.240481 0.235924 0.227400 0.224947 0.220884 0.215969 0.214333 0.205954 0.224688 0.235062 0.244140 0.187669 0.185684 0.191164 0.189201 0.194377 0.194010 0.210618 0.215140 0.210133 0.00000 -3.32068912e-01 5.67834264e-01 3.25323301e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 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0.000008851 0.000008123 -0.000000479 0.000002586 0.000001179 -0.000013494 -0.000008137 0.000002135 -0.000011978 -0.000021900 -0.000010891 0.000006930 0.000005181 -0.000002149 -0.000004061 0.000015997 -0.000001637 0.000011791 -0.000008988 -0.000010150 0.000020889 -0.000007825 -0.000002824 0.000003059 0.000000104 -0.000000603 0.000004051 0.000000349 -0.000000761 -0.000009401 0.000001371 0.000000590 -0.000002298 0.000008732 -0.000001851 0.000003875 -0.000002144 0.000001360 0.000001015 -0.000008271 0.000000305 0.000002125 -0.000006839 -0.000001895 0.000007630 0.000002667 0.000001488 -0.000001181 0.000009056 0.000000950 -0.000008629 0.000001167 -0.000002405 0.000007990 0.000002691 -0.000000953 0.000002101 -0.000006053 0.000001269 -0.000000906 0.000009836 0.000000599 0.000003442 0.000001141 0.000001721 -0.000007656 0.000000578 176.12719999999996 AuxInfo=1/0/N:14,13,12,10,8,6,7,4,5,9,3,11,2,1/E:(6,7)(8,9)/CRV:12.3,13.1/rA:36OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;;s8;s8;s1s2s9;s10;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000229379 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,12,10,8,6,7,4,5,9,3,11,2,1/E:(6,7)(8,9)/CRV:12.3,13.1/rA:36OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;;s8;s8;s1s2s9;s10;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22102.inp" -scrdir="/scratch/" chk=000229379-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 000229379 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 16 16 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 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 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 (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| 0.000239 0.000065 0.094409 0.028820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.467479e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 876.7075532517 184 424 184 55 55 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 36 36 36 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,10,8,6,7,4,5,9,3,11,2,1/E:(6,7)(8,9)/CRV:12.3,13.1/rA:36OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;;s8;s8;s1s2s9;s10;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333639 0.000000 1.509841 2.777525 0.000000 2.428056 4.236891 1.538649 0.000000 2.516487 3.303748 1.556151 2.468928 0.000000 3.054593 5.015310 2.429146 1.548591 2.476173 0.000000 3.388703 4.763070 2.494754 2.431091 1.563609 1.553866 0.000000 3.748001 2.930634 5.007153 6.112421 5.712921 6.746420 6.886904 0.000000 2.399913 2.478030 3.807288 4.797861 4.504472 5.283461 5.512079 1.542445 0.000000 4.948529 4.438052 6.334727 7.309204 6.994381 7.798443 8.032528 1.544137 2.562881 0.000000 1.397576 1.254004 2.474643 3.716841 3.218814 4.380745 4.427706 2.556545 1.521064 3.925362 0.000000 6.282063 5.375659 7.579673 8.630043 8.251167 9.227105 9.400660 2.575902 3.947861 1.545302 5.131295 0.000000 7.524614 6.832272 8.901131 9.863581 9.543583 10.353691 10.592603 3.960250 5.144088 2.581235 6.472510 1.545710 0.000000 8.841189 7.902374 10.153863 11.175128 10.807193 11.750685 11.941953 5.151599 6.486876 3.959770 7.706664 2.575709 1.544042 0.000000 2.113568 2.479709 1.103034 2.239499 2.231230 3.416645 3.381093 4.977478 4.048424 6.423908 2.593076 7.510932 8.922853 10.064767 0.000000 3.366883 4.818397 2.165027 1.107889 2.904771 2.191286 2.795232 6.948382 5.731335 8.224578 4.524444 9.477130 10.767311 12.026132 2.463583 0.000000 2.526543 4.505999 2.201094 1.102897 3.422951 2.239415 3.427376 5.935164 4.653164 7.030094 3.807155 8.345582 9.518517 10.833785 2.734450 1.790489 0.000000 2.511329 2.986805 2.188597 3.296454 1.103321 3.137140 2.226105 5.156159 3.984605 6.352450 2.875463 7.607561 8.851182 10.121144 2.837664 3.914896 4.097672 0.000000 3.358280 3.533912 2.200491 3.143572 1.104177 3.332237 2.225448 6.249776 5.219163 7.622270 3.814600 8.762692 10.125678 11.302950 2.391450 3.233282 4.147149 1.771129 0.000000 4.096869 6.086245 3.416315 2.226262 3.438159 1.104128 2.228054 7.784469 6.311124 8.795255 5.451710 10.239239 11.330385 12.744093 4.304822 2.495541 2.730176 4.158970 4.151426 0.000000 2.846083 5.002462 2.799446 2.181644 2.920256 1.105931 2.197833 6.287405 4.762324 7.174571 4.150427 8.660905 9.680426 11.127535 3.875390 3.091200 2.494250 3.230835 3.947841 1.788033 0.000000 3.944399 5.269683 3.361338 3.395298 2.229394 2.222328 1.104054 7.174604 5.778257 8.194797 4.876048 9.594592 10.699184 12.080822 4.298310 3.866665 4.287768 2.412040 2.883921 2.751850 2.453478 0.000000 4.284788 5.468993 3.125134 2.883313 2.204311 2.190958 1.106590 7.813075 6.492037 9.027429 5.296565 10.355507 11.594469 12.911761 3.790718 2.816107 3.940070 3.033266 2.372917 2.443991 3.082595 1.779833 0.000000 3.955458 3.051072 5.092289 6.135388 6.020518 6.994746 7.237096 1.107928 2.177380 2.182310 2.828331 2.804223 4.250296 5.268352 4.870429 6.869930 5.856500 5.637972 6.481932 7.997863 6.640910 7.671904 8.090246 0.000000 4.101674 2.690929 5.172070 6.459370 5.655446 7.060333 6.958533 1.106330 2.172720 2.187257 2.747045 2.823413 4.263742 5.288712 5.056195 7.229925 6.453918 5.004674 6.042467 8.140898 6.689489 7.206638 7.834658 1.769624 0.000000 2.795995 3.038656 4.169912 5.139205 4.529383 5.305797 5.405167 2.184009 1.110115 2.775859 2.133201 4.230120 5.245407 6.657255 4.610266 6.137128 5.115161 3.808382 5.312277 6.330991 4.656386 5.456487 6.448458 3.096661 2.554879 0.000000 2.480814 3.274892 3.966691 4.631014 4.882926 5.139348 5.674288 2.204222 1.105280 2.851663 2.148366 4.284268 5.322791 6.719773 4.295956 5.608423 4.251631 4.526594 5.706848 6.071476 4.524957 5.985882 6.665377 2.540787 3.104515 1.768233 0.000000 5.018222 4.958466 6.472279 7.242886 7.278834 7.734871 8.177672 2.184052 2.788031 1.110529 4.233178 2.179032 2.808390 4.246416 6.629386 8.187590 6.812383 6.731712 8.003687 8.659534 7.043589 8.367700 9.191132 2.547510 3.102681 3.077719 2.624564 0.000000 5.151002 4.749391 6.550089 7.537793 6.994463 7.815696 7.950821 2.181353 2.798498 1.110668 4.190222 2.179053 2.807143 4.247227 6.777920 8.508869 7.351751 6.224864 7.663525 8.814380 7.113012 7.962877 8.984587 3.097950 2.538901 2.550765 3.192516 1.776914 0.000000 6.510964 5.255888 7.701822 8.892382 8.225402 9.474499 9.469026 2.802562 4.241892 2.180638 5.237970 1.110049 2.180146 2.803931 7.573399 9.698284 8.734397 7.519768 8.629099 10.528741 8.972780 9.635297 10.387540 3.120444 2.595213 4.443383 4.817721 3.095300 2.535529 0.000000 6.408174 5.447714 7.637722 8.645718 8.470175 9.409402 9.661716 2.806501 4.236385 2.180995 5.274269 1.110157 2.179887 2.800990 7.443080 9.419771 8.287469 7.945787 8.934374 10.400903 8.919035 9.973565 10.568265 2.577814 3.150615 4.766143 4.463024 2.534759 3.095652 1.775561 0.000000 7.656035 7.034368 9.051987 10.030854 9.539784 10.363639 10.527275 4.246378 5.262595 2.808547 6.632919 2.178430 1.109355 2.181966 9.177048 10.982470 9.755566 8.756267 10.152564 11.342323 9.632247 10.519296 11.557435 4.782365 4.450657 5.127264 5.510782 3.132092 2.577014 2.532900 3.093760 0.000000 7.565811 7.177105 8.994809 9.809798 9.748765 10.300577 10.697574 4.247059 5.255155 2.806120 6.659137 2.178497 1.109409 2.181971 9.067671 10.734541 9.354444 9.121801 10.410818 11.220052 9.578284 10.826372 11.716950 4.446273 4.794522 5.405821 5.200092 2.575766 3.126238 3.093970 2.534839 1.774942 0.000000 9.044487 7.863642 10.285989 11.418325 10.827781 11.983776 12.034669 5.308477 6.707851 4.282892 7.818562 2.841757 2.197932 1.106492 10.153313 12.241474 11.174323 10.094670 11.240952 13.015193 11.408026 12.150492 12.977087 5.483785 5.212181 6.830337 7.107382 4.811551 4.471543 2.616992 3.161560 2.548218 3.108263 0.000000 9.716118 8.901896 11.073987 12.045502 11.712028 12.557144 12.786704 6.092549 7.341016 4.779767 8.634469 3.539535 2.204799 1.105627 11.040947 12.930849 11.672853 11.000706 12.252568 13.528596 11.874861 12.876046 13.783984 6.260356 6.277489 7.429615 7.503052 4.935390 4.935245 3.820137 3.818271 2.530181 2.530741 1.787365 0.000000 8.968313 7.993100 10.236021 11.224002 11.014023 11.929381 12.185286 5.309634 6.702445 4.281641 7.841561 2.842369 2.197897 1.106471 10.054702 12.018814 10.824287 10.415740 11.476790 12.908536 11.362558 12.419276 13.120730 5.192273 5.511145 7.043414 6.868209 4.467468 4.811160 3.166877 2.614465 3.108195 2.547634 1.785502 1.787443 0.000000 C12H22O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,10,8,6,7,4,5,9,3,11,2,1/E:(6,7)(8,9)/CRV:12.3,13.1/rA:36OO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;;s8;s8;s1s2s9;s10;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4601855 0.1676239 0.1644643 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= 8256 NPrTT= 40830 LenC2= 6955 LenP2D= 22252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.99D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.715573957049 -619.851072527495 -0.135498570446 -619.949240370073 -0.098167842578 -619.108097647319 0.841142722754 -620.029568935132 -0.921471287813 -620.104196586078 -0.074627650946 -620.112775268470 -0.008578682391 -620.113199103607 -0.000423835137 -620.113239810989 -0.000040707383 -620.113476934379 -0.000237123390 -620.113476429930 0.000000504449 -620.113477149712 -0.000000719782 -620.113477219661 -0.000000069949 -620.113477237494 -0.000000017833 -620.113477239376 -0.000000001882 -620.113477239381 -0.000000000005 -620.113477239391 -0.000000000010 -620.113477239 17 6.168686483153e+02 -3.197389777318e+03 1.083700098512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024940. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.30D+02 4.14D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 5.63D+01 1.81D+00. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 1.16D-01 3.71D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 3.47D-05 4.87D-04. 47 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 1.74D-09 4.68D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 8.82D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 482 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.069 -3.482 120.138 -0.384 0.050 110.195 213.088 -7.232 220.365 -3.924 -0.346 182.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1450.400S Fri Jan 5 15:14:42 2018 -18.79384 -18.75161 -10.01921 -9.95290 -9.90706 -9.89506 -9.89354 -9.89182 -9.89021 -9.89016 -9.88795 -9.88641 -9.88441 -9.87742 -0.99548 -0.91916 -0.75883 -0.72941 -0.70084 -0.65987 -0.64283 -0.63622 -0.58805 -0.54071 -0.51468 -0.51248 -0.51077 -0.47927 -0.44611 -0.43013 -0.42913 -0.40904 -0.40599 -0.39234 -0.38239 -0.37171 -0.36655 -0.34900 -0.34651 -0.33287 -0.33155 -0.31579 -0.30694 -0.30315 -0.29985 -0.29748 -0.29588 -0.28301 -0.28131 -0.27994 -0.27850 -0.27185 -0.26815 -0.24417 -0.21820 -0.03752 0.05566 0.08065 0.08612 0.09231 0.10023 0.10647 0.11063 0.11320 0.12237 0.13086 0.13410 0.14186 0.14471 0.14669 0.15361 0.15689 0.16029 0.17174 0.17778 0.18010 0.18203 0.18534 0.19204 0.19899 0.20425 0.20840 0.21555 0.21899 0.22517 0.22933 0.23606 0.24334 0.24686 0.25441 0.26320 0.27004 0.27763 0.28045 0.28877 0.29236 0.29693 0.30263 0.30825 0.31145 0.31560 0.32715 0.34098 0.34750 0.35789 0.36408 0.37944 0.39086 0.39486 0.41050 0.41587 0.43021 0.43607 0.43973 0.45235 0.45641 0.46329 0.47241 0.49183 0.50539 0.50619 0.51132 0.51561 0.54232 0.55674 0.56866 0.61845 0.67127 0.71432 0.72162 0.76531 0.78936 0.84020 0.86184 0.88396 0.90250 0.91712 0.91825 0.95032 0.95341 0.95891 0.99150 1.00028 1.00453 1.00717 1.01555 1.02235 1.05160 1.07437 1.08560 1.08772 1.10067 1.11904 1.12189 1.14346 1.15432 1.15771 1.17241 1.19234 1.19466 1.21027 1.23331 1.25712 1.31056 1.35420 1.40246 1.43924 1.50434 1.68902 1.77954 22.41203 22.45816 22.51811 22.58057 22.58544 22.61352 22.62251 22.65618 22.66173 22.67391 22.67929 22.68567 41.53078 41.55879 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 O O 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 -0.281333 -0.244911 -0.016597 -0.452783 -0.444909 -0.436061 -0.430420 -0.376102 -0.525447 -0.355440 0.240422 -0.352962 -0.354227 -0.695311 0.258802 0.199791 0.240499 0.235874 0.227339 0.224978 0.220893 0.215975 0.214343 0.205937 0.224656 0.235043 0.244110 0.187637 0.185662 0.191139 0.189182 0.194369 0.193993 0.210603 0.215132 0.210126 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 O O C C C C C C C C C C C C -0.281333 -0.244911 0.242204 -0.012493 0.018303 0.009811 -0.000103 0.054491 -0.046295 0.017858 0.240422 0.027360 0.034135 -0.059449 0.00000 3.16008545e-01 -6.56963079e-01 8.48480037e-02 1.74068677e+02 -3.48192963e+00 1.20137738e+02 -3.84286910e-01 5.00430337e-02 1.10195406e+02 -25.4651 -15.7171 -6.7969 -5.2915 -0.0006 0.0007 0.0008 21.4874 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