Gaussian 09 GINC-KIMIK2030 CBGUSER 000168136 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1586999999999 0 1 AuxInfo=1/0/N:16,17,18,12,14,11,15,10,6,9,13,7,5,8,4,3,1,2/E:(2,3)/CRV:7.3,10.3,11.3,16.1/rA:40OOO1CCCCCC3CCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s1s5;s2s5;s4;s7;s6;s4;s3s9s10;s11;s9s14;s6;s8;s8;s5;s6;s7;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20456.inp" -scrdir="/scratch/" chk=000168136.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 000168136 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 16 16 16 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 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 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 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 16 16 16 17 17 17 18 18 18 2 7 8 13 5 6 9 12 7 8 19 11 16 20 10 21 17 18 13 15 13 22 23 14 24 25 26 27 28 15 29 30 31 32 33 34 35 36 37 38 39 40 1.4561 1.4351 1.4409 1.2304 1.568 1.5774 1.5232 1.5588 1.5415 1.547 1.101 1.5408 1.5346 1.0938 1.5237 1.0969 1.531 1.5318 1.4978 1.344 1.5102 1.0948 1.0973 1.5253 1.0974 1.0963 1.0954 1.0949 1.0918 1.4965 1.0968 1.096 1.0869 1.0926 1.096 1.0947 1.0921 1.0971 1.0941 1.096 1.0969 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 1 5 5 5 6 6 9 4 4 4 7 7 8 4 4 4 11 11 16 1 1 1 5 5 10 2 2 2 5 5 17 4 4 13 7 7 7 13 13 22 6 6 6 14 14 24 4 4 4 26 26 27 3 3 9 11 11 11 15 15 29 9 9 14 6 6 6 32 32 33 8 8 8 35 35 36 8 8 8 38 38 39 1 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 8 6 9 12 9 12 12 7 8 19 8 19 19 11 16 20 16 20 20 5 10 21 10 21 21 5 17 18 17 18 18 13 15 15 13 22 23 22 23 23 14 24 25 24 25 25 26 27 28 27 28 28 9 10 10 15 29 30 29 30 30 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 105.1713 104.2592 112.2673 109.5695 108.5621 110.225 108.619 107.4606 114.4087 122.3107 106.0962 102.3096 104.4112 105.7537 111.917 114.5651 108.6722 108.9583 105.3758 106.8261 106.4689 107.4867 106.2342 117.6654 109.8871 108.4876 101.4884 107.3671 105.1016 117.6819 113.968 109.881 118.8079 123.9925 117.1652 114.1596 110.9664 109.8504 107.1371 107.6764 106.723 111.569 110.1964 110.6221 108.7381 109.5965 105.9468 111.4139 111.9713 113.3213 107.6958 106.0023 106.0263 122.014 120.2598 117.6622 113.7766 109.4685 109.0417 108.0598 109.4398 106.8222 123.9374 120.9936 115.0633 112.0472 110.1095 111.8506 107.3403 108.2151 107.0479 112.6534 110.1831 112.081 107.5444 108.7399 105.2808 111.1201 110.4587 113.0911 105.7282 108.5862 107.5264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 7 2 2 2 1 1 1 6 6 6 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 6 6 12 12 5 5 5 6 6 6 9 9 9 4 4 4 8 8 8 19 19 19 4 4 4 7 7 7 19 19 19 4 4 4 16 16 16 20 20 20 4 4 4 11 11 11 20 20 20 1 1 1 5 5 5 21 21 21 2 2 2 5 5 5 18 18 18 2 2 2 5 5 5 17 17 17 4 4 15 15 4 4 13 13 7 7 22 22 23 23 6 6 6 24 24 24 25 25 25 11 11 29 29 30 30 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 2 7 7 7 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 8 5 10 21 5 17 18 7 8 19 7 8 19 7 8 19 11 16 20 11 16 20 11 16 20 13 15 13 15 13 15 26 27 28 26 27 28 26 27 28 1 10 21 1 10 21 1 10 21 2 17 18 2 17 18 2 17 18 14 24 25 14 24 25 14 24 25 32 33 34 32 33 34 32 33 34 13 22 23 13 22 23 13 22 23 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 3 10 3 10 14 31 14 31 3 9 3 9 3 9 15 29 30 15 29 30 15 29 30 9 31 9 31 9 31 -42.2534 20.9784 147.9029 -96.1206 44.685 -79.3894 163.6453 -173.5249 -49.1912 71.93 -50.7033 73.6305 -165.2484 66.3803 -169.2859 -48.1648 166.6131 -68.7098 50.659 44.1619 168.839 -71.7922 -73.3252 51.3519 170.7207 38.171 -139.6303 162.1959 -15.6054 -79.6027 102.596 57.3549 178.0383 -62.0865 -64.9844 55.699 175.5743 175.7807 -63.5359 56.3393 140.2655 19.6841 -105.0923 5.8537 -114.7277 120.4959 -104.2055 135.213 10.4366 -160.1504 -43.369 87.4355 -30.4733 86.3081 -142.8874 78.5671 -164.6515 -33.847 -57.9471 -178.8427 64.3356 174.3168 53.4212 -63.4006 59.9928 -60.9028 -177.7245 50.3731 169.7607 -71.3454 176.5989 -64.0134 54.8804 -70.0241 49.3635 168.2574 -94.619 144.2007 26.4289 25.4311 -95.7493 146.4789 150.8998 29.7195 -88.0523 -178.0441 -57.9493 58.9317 68.3948 -171.5104 -54.6294 -64.2549 55.8399 172.7209 -62.3687 54.6486 175.2107 47.8573 164.8747 -74.5633 -177.6047 -60.5873 59.9747 -176.5295 6.3723 1.4216 -175.6766 -0.899 178.1872 -178.7336 0.3526 143.3361 -39.5125 -93.3854 83.7659 21.0899 -161.7587 40.4903 -80.5102 162.9559 162.2331 41.2326 -75.3013 -82.3801 156.6195 40.0855 -11.614 169.2507 110.1707 -68.9645 -133.8603 47.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 11041 LenP2D= 36962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.42D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00269 0.00310 0.00344 0.00349 0.00541 0.00677 0.01053 0.01152 0.01337 0.01603 0.01871 0.02480 0.02787 0.02917 0.03174 0.03520 0.03687 0.03801 0.03967 0.04311 0.04632 0.04830 0.04912 0.05240 0.05258 0.05304 0.05344 0.05402 0.05465 0.05530 0.05607 0.05667 0.05677 0.05747 0.05826 0.06039 0.06461 0.07158 0.07690 0.07777 0.08200 0.08548 0.09454 0.09720 0.09819 0.10176 0.11204 0.11888 0.12735 0.13639 0.14889 0.15162 0.15401 0.15901 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16013 0.16049 0.16150 0.16215 0.17016 0.17768 0.18927 0.19378 0.21879 0.22142 0.24025 0.24581 0.24910 0.25449 0.26573 0.26879 0.27479 0.27879 0.28765 0.29042 0.29308 0.29444 0.29742 0.29954 0.31211 0.31880 0.32308 0.33311 0.33595 0.33961 0.34004 0.34006 0.34032 0.34059 0.34100 0.34111 0.34118 0.34179 0.34189 0.34231 0.34272 0.34298 0.34321 0.34465 0.34578 0.34650 0.34785 0.35106 0.35181 0.35551 0.37055 0.54102 0.88604 RFO step: Lambda=-4.44069281D-07. 1 2 0.00112232 0.00000087 0.00000079 0.00000052 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.88442 2.83110 2.85395 2.39513 2.97710 2.98212 2.91045 2.95808 2.97311 2.98673 2.09097 2.93124 2.92384 2.09471 2.91175 2.09074 2.90968 2.91029 2.83854 2.58357 2.88599 2.09393 2.08764 2.91463 2.09180 2.09279 2.08781 2.08558 2.08295 2.84463 2.10260 2.09478 2.07790 2.08631 2.08989 2.08846 2.08403 2.08670 2.08222 2.08567 2.08676 2.08344 1.80230 1.77576 1.94556 1.92009 1.87539 1.92030 1.90578 1.89549 1.97689 2.11205 1.85883 1.80880 1.85753 1.83131 1.94585 1.99103 1.86743 1.91629 1.85391 1.88242 1.84552 1.82359 1.88106 2.05402 1.91922 1.92892 1.75333 1.88636 1.78153 2.04472 1.99814 1.96179 2.07609 2.15699 2.04998 2.01461 1.91396 1.90749 1.88061 1.88831 1.85183 1.95271 1.90492 1.91603 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0.00099 0.00077 0.00091 0.00130 0.00108 -0.00083 -0.00129 -0.00126 -0.00172 -0.00114 -0.00161 2.88414 2.83131 2.85407 2.39532 2.97699 2.98192 2.91046 2.95818 2.97389 2.98731 2.09103 2.93117 2.92405 2.09490 2.91195 2.09086 2.91005 2.91021 2.83882 2.58373 2.88634 2.09412 2.08776 2.91489 2.09195 2.09289 2.08787 2.08570 2.08308 2.84493 2.10276 2.09486 2.07802 2.08644 2.09002 2.08855 2.08415 2.08681 2.08215 2.08570 2.08684 2.08363 1.80237 1.77555 1.94529 1.92017 1.87546 1.92024 1.90615 1.89530 1.97691 2.11182 1.85891 1.80846 1.85784 1.83156 1.94576 1.99128 1.86714 1.91639 1.85408 1.88227 1.84531 1.82374 1.88148 2.05378 1.91882 1.92926 1.75305 1.88634 1.78195 2.04455 1.99821 1.96182 2.07605 2.15697 2.05003 2.01507 1.91395 1.90741 1.88033 1.88823 1.85177 1.95254 1.90477 1.91602 1.92042 1.91164 1.85595 1.93878 1.93224 1.95674 1.88997 1.87553 1.86744 2.13916 2.09288 2.05067 1.95588 1.92657 1.93490 1.89448 1.91432 1.83337 2.17273 2.04272 2.06767 1.96835 1.91827 1.94463 1.87525 1.88216 1.87126 1.96318 1.89961 1.93137 1.89220 1.89091 1.88462 1.94012 1.91120 1.93782 1.88884 1.89975 1.88461 -0.83133 0.46023 2.63893 -1.59144 0.84317 -1.30781 2.90391 -3.03351 -0.87153 1.21337 -0.89853 1.26344 -2.93484 1.16188 -2.95933 -0.87443 2.91623 -1.18383 0.89623 0.78129 2.96442 -1.23871 -1.29743 0.88569 2.96575 0.73091 -2.42917 2.88063 -0.27944 -1.31720 1.80591 0.95092 3.05143 -1.14780 -1.16167 0.93884 3.02279 3.02737 -1.15531 0.92865 2.37511 0.34732 -1.88165 0.05519 -1.97260 2.08162 -1.87114 2.38425 0.15528 -2.78959 -0.75303 1.59904 -0.55039 1.48617 -2.44495 1.39526 -2.85136 -0.49929 -1.05380 3.09999 1.07225 3.00511 0.87572 -1.15202 0.97420 -1.15519 3.10025 0.86060 2.95253 -1.25897 3.05922 -1.13203 0.93965 -1.21088 0.88106 2.95273 -1.62656 2.52921 0.50617 0.41291 -1.71450 2.54564 2.63688 0.50946 -1.51358 3.06534 -1.12063 0.94768 1.10299 -3.08298 -1.01467 -1.26474 0.83247 2.90078 -1.09198 0.99416 3.07363 0.78489 2.87104 -1.33269 -3.10911 -1.02297 1.05649 3.13388 0.02561 0.00964 -3.09863 0.00625 3.13550 3.12961 -0.02432 2.55705 -0.61694 -1.58079 1.52840 0.41411 -2.75988 0.75097 -1.36286 2.89623 2.87136 0.75753 -1.26657 -1.37761 2.79176 0.76766 -0.23993 2.91416 1.89230 -1.23679 -2.39679 0.75730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000026 0.005172 0.001122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.783887e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 16 16 16 17 17 17 18 18 18 2 7 8 13 5 6 9 12 7 8 19 11 16 20 10 21 17 18 13 15 13 22 23 14 24 25 26 27 28 15 29 30 31 32 33 34 35 36 37 38 39 40 1.5264 1.4982 1.5102 1.2674 1.5754 1.5781 1.5401 1.5653 1.5733 1.5805 1.1065 1.5511 1.5472 1.1085 1.5408 1.1064 1.5397 1.5401 1.5021 1.3672 1.5272 1.1081 1.1047 1.5424 1.1069 1.1075 1.1048 1.1036 1.1023 1.5053 1.1127 1.1085 1.0996 1.104 1.1059 1.1052 1.1028 1.1042 1.1019 1.1037 1.1043 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 1 5 5 5 6 6 9 4 4 4 7 7 8 4 4 4 11 11 16 1 1 1 5 5 10 2 2 2 5 5 17 4 4 13 7 7 7 13 13 22 6 6 6 14 14 24 4 4 4 26 26 27 3 3 9 11 11 11 15 15 29 9 9 14 6 6 6 32 32 33 8 8 8 35 35 36 8 8 8 38 38 39 1 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 8 6 9 12 9 12 12 7 8 19 8 19 19 11 16 20 16 20 20 5 10 21 10 21 21 5 17 18 17 18 18 13 15 15 13 22 23 22 23 23 14 24 25 24 25 25 26 27 28 27 28 28 9 10 10 15 29 30 29 30 30 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 103.2643 101.7435 111.4724 110.0129 107.4522 110.0251 109.1934 108.6033 113.2672 121.0116 106.5029 103.6367 106.4287 104.9261 111.4892 114.0778 106.9956 109.7955 106.2215 107.8545 105.7406 104.4839 107.7769 117.6865 109.963 110.5187 100.4582 108.0807 102.0744 117.1541 114.485 112.4022 118.9511 123.5866 117.455 115.4284 109.6619 109.291 107.7509 108.192 106.102 111.882 109.144 109.7806 110.0234 109.5275 106.3284 111.0855 110.7211 112.1188 108.2771 107.4583 106.9875 122.5577 119.9217 117.4941 112.083 110.3924 110.8407 108.5483 109.6762 105.0401 124.4894 117.0569 118.4498 112.7787 109.9179 111.4141 107.4424 107.8375 107.2139 112.4869 108.8913 110.6374 108.4011 108.3321 107.9688 111.1614 109.5109 111.0408 108.2071 108.8468 107.9761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 7 2 2 2 1 1 1 6 6 6 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 6 6 12 12 5 5 5 6 6 6 9 9 9 4 4 4 8 8 8 19 19 19 4 4 4 7 7 7 19 19 19 4 4 4 16 16 16 20 20 20 4 4 4 11 11 11 20 20 20 1 1 1 5 5 5 21 21 21 2 2 2 5 5 5 18 18 18 2 2 2 5 5 5 17 17 17 4 4 15 15 4 4 13 13 7 7 22 22 23 23 6 6 6 24 24 24 25 25 25 11 11 29 29 30 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 2 7 7 7 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 8 5 10 21 5 17 18 7 8 19 7 8 19 7 8 19 11 16 20 11 16 20 11 16 20 13 15 13 15 13 15 26 27 28 26 27 28 26 27 28 1 10 21 1 10 21 1 10 21 2 17 18 2 17 18 2 17 18 14 24 25 14 24 25 14 24 25 32 33 34 32 33 34 32 33 34 13 22 23 13 22 23 13 22 23 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 3 10 3 10 14 31 14 31 3 9 3 9 3 9 15 29 30 15 29 30 15 29 30 9 31 9 31 9 -47.5896 26.3684 151.2156 -91.204 48.2515 -75.0103 166.3168 -173.8063 -49.8943 69.5476 -51.4699 72.4422 -168.116 66.5907 -169.4973 -50.0554 167.0712 -67.859 51.3329 44.7418 169.8116 -70.9965 -74.3624 50.7074 169.8993 41.8264 -139.1797 165.0149 -15.9913 -75.5206 103.4732 54.4946 174.8408 -65.7571 -66.5524 53.7939 173.196 173.4642 -66.1896 53.2125 136.0812 19.8916 -107.8236 3.1275 -113.0621 119.2227 -107.229 136.5814 8.8662 -159.807 -43.1038 91.6633 -31.483 85.2202 -140.0127 79.9774 -163.3194 -28.5523 -60.3362 177.6576 61.4831 172.2408 50.2346 -65.9399 55.8761 -66.1301 177.6954 49.3102 169.1744 -72.1261 175.2741 -64.8618 53.8377 -69.3943 50.4699 169.1693 -93.1711 144.9342 29.015 23.6984 -98.1964 145.8844 151.1472 29.2525 -86.6667 175.5063 -64.3116 54.1977 63.0453 -176.7727 -58.2633 -72.6183 47.5637 166.0731 -62.5868 56.9261 176.0773 44.954 164.4669 -76.3818 -178.1473 -58.6344 60.5168 179.6777 1.5531 0.6223 -177.5023 0.3217 179.5885 179.3295 -1.4037 146.3964 -35.4274 -90.6893 87.4869 23.6245 -158.1993 42.9813 -78.1541 165.8861 164.482 43.3466 -72.6132 -78.9832 159.8814 43.9216 -13.6995 167.0431 108.493 -70.7644 -137.2603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:16,17,18,12,14,11,15,10,6,9,13,7,5,8,4,3,1,2/E:(2,3)/CRV:7.3,10.3,11.3,16.1/rA:40OOO1CCCCCC3CCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s1s5;s2s5;s4;s7;s6;s4;s3s9s10;s11;s9s14;s6;s8;s8;s5;s6;s7;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456105 0.000000 4.053692 5.012390 0.000000 3.700803 3.796137 3.737272 0.000000 2.385349 2.314603 4.092266 1.568045 0.000000 4.874583 4.554505 4.907148 1.577390 2.611785 0.000000 1.435073 2.296389 3.607800 2.613939 1.541490 4.003605 0.000000 2.286903 1.440881 4.607838 2.728614 1.547034 3.209640 2.405479 0.000000 3.877690 4.298395 2.389815 1.523159 2.525620 2.543497 2.975036 3.339366 0.000000 2.386450 3.566292 2.380615 2.936591 2.622767 4.475311 1.523690 3.530179 2.573718 0.000000 6.109594 5.945511 5.123294 2.583877 3.965957 1.540754 5.173333 4.586256 2.886551 5.271248 0.000000 4.498515 4.815265 4.368939 1.558815 2.538673 2.547186 3.128701 4.006115 2.484903 3.250805 3.168138 0.000000 3.270481 4.149058 1.230445 2.600366 2.920612 3.923949 2.546710 3.657007 1.497756 1.510161 4.380872 3.253826 0.000000 6.110606 6.129508 4.262161 3.031139 4.371865 2.535398 5.318008 4.826433 2.508260 5.080749 1.525271 3.845133 3.850108 0.000000 5.054184 5.360310 2.767979 2.532823 3.711041 2.864794 4.289347 4.261517 1.343957 3.783939 2.531096 3.419864 2.426421 1.496489 0.000000 5.585840 5.061665 6.283806 2.618355 3.236733 1.534591 4.689208 3.849388 3.927212 5.443966 2.503039 2.985885 5.201332 3.869853 4.357998 0.000000 2.908476 2.395215 4.092224 3.251146 2.633996 3.576356 3.245840 1.531003 3.215210 3.846292 4.603416 4.744588 3.473739 4.390806 3.766285 4.611311 0.000000 3.608063 2.360659 6.047727 3.548839 2.581695 3.409943 3.718783 1.531827 4.470365 4.972340 4.848805 4.725629 5.073120 5.393171 5.219296 3.537324 2.507098 0.000000 2.947926 2.659512 5.099965 2.151374 1.101046 2.897931 2.105544 2.128508 3.434573 3.371425 4.345837 2.613830 3.893979 5.058445 4.592055 2.963965 3.503041 2.590481 0.000000 4.759945 4.221491 5.030336 2.188443 2.762649 1.093793 4.192714 2.785905 2.865966 4.768406 2.112817 3.487013 4.145946 2.710582 3.053090 2.126760 2.880868 2.824121 3.186627 0.000000 2.035362 2.811758 4.468565 3.230584 2.174779 4.593595 1.096879 3.157256 3.828571 2.141194 5.803205 3.289508 3.418136 6.131268 5.171122 4.990454 4.233065 4.220209 2.197217 4.919961 0.000000 3.270323 4.427213 2.893352 3.228929 3.179862 4.799631 2.171147 4.364169 2.990659 1.094762 5.472996 2.999632 2.110306 5.395349 4.161504 5.632462 4.829750 5.700159 3.697764 5.304667 2.324292 0.000000 2.413692 3.802132 2.493477 3.974008 3.478668 5.471035 2.158957 4.080237 3.454282 1.097277 6.258781 4.342868 2.119176 5.921080 4.534174 6.470806 4.224883 5.575788 4.225205 5.646370 2.666532 1.758929 0.000000 6.943211 6.601106 6.115183 3.536664 4.770416 2.178452 6.094547 5.187433 3.917232 6.306895 1.097390 4.128806 5.412735 2.146187 3.438332 2.689453 5.159256 5.165488 5.049503 2.449298 6.714522 6.546038 7.281912 0.000000 6.555713 6.537597 5.385054 2.867452 4.365455 2.183057 5.441032 5.266470 3.219123 5.421474 1.096335 2.873010 4.627867 2.156408 2.966257 2.776410 5.448747 5.590644 4.619410 3.040129 5.925935 5.401702 6.457239 1.751373 0.000000 4.802199 4.928913 5.372997 2.208281 2.766828 2.836967 3.475963 4.196921 3.455745 3.954476 3.658006 1.095356 4.206957 4.627341 4.393333 2.683650 5.202343 4.632416 2.380390 3.777651 3.370728 3.679598 5.015685 4.444982 3.333965 0.000000 5.490712 5.815839 4.659912 2.214908 3.513775 2.768752 4.134998 4.889602 2.776722 4.008528 2.824227 1.094894 3.711396 3.508980 3.323537 3.225165 5.440355 5.544090 3.640585 3.807477 4.342486 3.658053 5.079528 3.762981 2.198560 1.768526 0.000000 4.269953 4.892324 4.042520 2.229265 2.832078 3.528722 2.839901 4.357054 2.737628 2.663877 4.118628 1.091847 2.983356 4.543572 3.809208 4.034232 5.089992 5.295044 2.971164 4.369667 2.839831 2.118526 3.691251 5.134480 3.791306 1.746806 1.746711 0.000000 6.344832 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4.268539 5.638114 4.297050 5.638692 2.701086 1.768403 0.000000 6.980198 6.664967 6.186187 3.539684 4.773437 2.181172 6.119921 5.186697 3.942547 6.333109 1.106933 4.134017 5.443123 2.184793 3.465492 2.685125 5.165146 5.233078 5.021923 2.504175 6.753299 6.595441 7.317936 0.000000 6.552677 6.578098 5.348387 2.837450 4.344635 2.189794 5.419444 5.252523 3.185994 5.383912 1.107457 2.862637 4.572444 2.178810 2.936227 2.823195 5.413404 5.658520 4.602237 3.071349 5.936784 5.392698 6.426774 1.772302 0.000000 4.825899 4.942405 5.404828 2.217047 2.729922 2.866984 3.431793 4.194818 3.493702 3.937353 3.713994 1.104820 4.209207 4.722440 4.460258 2.702906 5.198457 4.663336 2.348955 3.799613 3.344873 3.676659 5.001159 4.470374 3.378053 0.000000 5.536489 5.873281 4.697550 2.211525 3.508723 2.755553 4.141290 4.902074 2.822803 4.032963 2.821394 1.103642 3.727625 3.583503 3.387583 3.197150 5.440323 5.590009 3.638449 3.804135 4.381738 3.711325 5.116036 3.731050 2.154085 1.789817 0.000000 4.300877 4.949597 4.009920 2.228138 2.838599 3.540057 2.819246 4.389132 2.738153 2.631294 4.126427 1.102251 2.937016 4.592166 3.832286 4.057550 5.087770 5.360986 3.027188 4.367924 2.874438 2.104263 3.669171 5.132908 3.758534 1.779406 1.773079 0.000000 6.348199 6.248726 4.781667 3.688551 4.784679 2.972216 5.821664 4.841365 3.173559 5.698388 2.193807 4.789867 4.435397 1.112650 2.137647 4.288950 4.122588 5.336645 5.500463 2.704285 6.744449 6.221857 6.449700 2.433841 3.084225 5.514516 4.581722 5.484441 0.000000 7.095194 7.263809 4.773967 3.980644 5.410346 3.515944 6.274714 5.919738 3.335256 5.855539 2.196405 4.556466 4.535477 1.108512 2.149060 4.724268 5.413368 6.561144 6.066748 3.784417 7.084333 6.092279 6.674377 2.621771 2.434503 5.389654 3.985094 5.156696 1.762641 0.000000 5.461460 6.008177 2.412239 3.537306 4.572386 3.971083 4.890753 4.991151 2.108518 4.102224 3.532314 4.366765 2.584348 2.247683 1.099577 5.487230 4.224771 6.120324 5.537375 4.036779 5.844493 4.543261 4.648419 4.392151 3.873474 5.406206 4.249926 4.521975 2.656028 2.516185 0.000000 5.149980 4.464807 6.591181 2.838340 2.863699 2.221604 4.306877 3.404438 4.313362 5.336182 3.518154 3.196833 5.389106 4.767964 5.004103 1.104026 4.482349 2.956970 2.253038 2.598174 4.472928 5.576578 6.307815 3.743828 3.812721 2.661115 3.707006 4.128747 5.089681 5.662756 6.080205 0.000000 6.454329 5.747367 7.155325 3.562775 4.118860 2.186975 5.657150 4.425233 4.738995 6.442873 2.814428 4.058746 6.095912 4.189203 4.949152 1.105924 5.042797 3.873551 3.841320 2.433687 6.019567 6.717857 7.445051 2.511708 3.257774 3.786741 4.135726 5.137831 4.352133 4.942328 6.025425 1.781546 0.000000 6.233674 5.871403 6.661774 2.992679 3.793742 2.205433 5.102846 4.705944 4.297304 5.729020 2.747244 2.781436 5.541635 4.233473 4.726861 1.105164 5.519796 4.576374 3.399675 3.090472 5.271487 5.724656 6.809629 2.927220 2.586178 2.345263 2.738589 3.845912 4.813795 4.857582 5.812127 1.785429 1.779850 0.000000 3.839335 3.452875 4.210449 3.035700 2.985730 2.982232 3.897556 2.210408 2.862392 4.291980 3.749797 4.599789 3.581231 3.418055 3.054378 4.190645 1.102820 2.948457 3.842548 2.133289 4.904229 5.197650 4.820930 4.255641 4.679227 5.129644 5.092892 5.092920 3.060907 4.469638 3.602471 4.321138 4.506961 5.102663 0.000000 3.468709 2.729489 5.113124 4.305650 3.586080 4.436504 4.165404 2.165892 4.281557 4.839417 5.449166 5.802249 4.551269 5.207236 4.712631 5.340101 1.104233 2.698602 4.304262 3.550573 5.079229 5.875786 5.074409 5.891446 6.356293 6.167918 6.502329 6.153595 4.789311 6.249778 5.114539 5.135299 5.623658 6.332676 1.790073 0.000000 2.538611 2.671525 3.370951 3.460501 2.921431 4.131392 3.050367 2.186504 3.000797 3.277724 5.010065 4.848580 2.885509 4.552233 3.604297 5.318308 1.101861 3.502276 3.930123 3.578383 4.114139 4.350794 3.458092 5.739977 5.732756 5.443656 5.539015 4.963545 4.427475 5.520524 3.852178 5.229592 5.878308 6.116762 1.787372 1.784415 0.000000 3.911776 2.631176 6.787248 3.893597 2.785565 3.828624 3.863029 2.194796 5.054223 5.284164 5.351102 4.752221 5.657740 6.109869 5.946691 3.543568 3.520197 1.103691 2.311040 3.487441 4.058472 5.874918 5.914403 5.663061 5.937161 4.390001 5.620401 5.308846 6.124500 7.183901 6.838432 2.648894 3.912263 4.408071 3.942686 3.727598 4.347465 0.000000 4.011229 2.556631 6.793882 4.613067 3.551183 4.460186 4.480099 2.174206 5.356418 5.730349 5.830317 5.841692 5.872040 6.229494 6.039560 4.610660 2.792091 1.104267 3.597246 3.703163 4.979246 6.564677 6.165127 6.078251 6.646538 5.749741 6.656691 6.361121 5.952676 7.333006 6.768282 3.999174 4.770458 5.636703 3.321211 2.475516 3.726464 1.788618 0.000000 4.517731 3.367899 6.417121 3.547172 3.023870 2.927200 4.421706 2.192383 4.484246 5.531139 4.244752 4.758229 5.406076 4.881523 5.006314 2.972776 2.829739 1.102511 3.020772 2.188270 4.972481 6.222721 6.235968 4.378074 5.069076 4.664559 5.388323 5.515151 4.673858 5.953781 5.900240 2.589839 3.024507 4.055749 2.792972 3.017647 3.878193 1.794389 1.785050 0.000000 0.5492050 0.4435639 0.3318591 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= 220 221 221 221 221 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 11023 LenP2D= 36806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.72D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -808.912598303456 -808.986811836969 -0.074213533513 -809.206279782093 -0.219467945124 -806.600831063056 2.605448719037 -808.960816140939 -2.359985077883 -809.285328776544 -0.324512635605 -809.301066432704 -0.015737656159 -809.302815595182 -0.001749162478 -809.303059429349 -0.000243834168 -809.303064119085 -0.000004689736 -809.303652595750 -0.000588476665 -809.303652709173 -0.000000113424 -809.303653446653 -0.000000737480 -809.303654736135 -0.000001289482 -809.303654767997 -0.000000031862 -809.303654772059 -0.000000004062 -809.303654772785 -0.000000000726 -809.303654772786 -0.000000000001 -809.303654772863 -0.000000000078 -809.303654773 19 8.063742783761e+02 -4.915149795795e+03 1.785306001061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78740471e+00 -1.31923937e+00 6.53183294e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 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 -0.024507171 0.034657251 -0.014978051 -0.033063371 -0.036561282 -0.001604260 0.000882235 0.044186671 -0.027768466 0.004740155 -0.001566532 0.000991163 0.013041830 -0.004368502 0.011289955 0.003651011 0.000196609 0.004806924 0.009556267 0.008928433 0.030265916 0.026489392 -0.009567071 -0.021654463 -0.016456600 -0.000784412 0.002203357 -0.002006216 0.001556407 -0.006555544 -0.002910507 0.002036685 0.000680801 -0.002069089 -0.003271854 0.002174455 0.003699544 -0.030260050 0.020862064 0.001069640 0.000720276 0.002929218 0.019405463 -0.003667630 -0.008678853 -0.002377204 0.000189576 0.000641137 0.002705237 0.006158794 -0.004955193 -0.009321648 -0.005774601 0.003445023 0.001591251 -0.005808777 0.000241003 -0.006234030 0.000276581 -0.008223373 0.001039191 -0.002816086 0.009039939 0.001115134 0.000799471 0.007960483 -0.004249368 0.002282982 -0.000069707 0.002073712 -0.006455598 -0.000916108 0.001705724 0.001622528 0.006972679 -0.000954326 -0.006276360 0.002956679 0.005782860 0.000744440 -0.002248940 -0.005243086 0.006287130 0.000545858 0.001268956 -0.001226538 -0.009867085 0.006788766 0.004897928 -0.003431637 -0.005285016 0.008508345 -0.001220890 -0.006318599 -0.003624374 0.003046444 0.003152431 -0.004342371 -0.003512277 0.002939265 0.001315315 0.005664405 0.007407842 0.000584831 -0.001537255 -0.003390882 -0.005812972 -0.001118610 0.000674791 0.006095795 0.002286467 0.000249407 -0.001812873 0.006352119 -0.003083932 0.000669915 -0.005535598 0.006440939 0.001281918 -0.001479781 0.044186671 0.010646979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -809.319239390246 -809.319261632007 -0.000022241761 -809.319260516136 0.000001115870 -809.319864696913 -0.000604180777 -809.319865875058 -0.000001178144 -809.319865260628 0.000000614430 -809.319866713551 -0.000001452923 -809.319866738875 -0.000000025324 -809.319866740947 -0.000000002072 -809.319866741454 -0.000000000507 -809.319866741503 -0.000000000049 -809.319866741561 -0.000000000058 -809.319866742 12 8.052570882019e+02 -4.880708637141e+03 1.768868649923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 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 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 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 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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 O 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 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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13281 0.85878 0.98949 0.94551 1.20444 0.86511 1.19581 0.37952 0.25257 0.35380 1.13283 0.85876 0.98953 0.95696 1.06533 0.85333 1.33898 0.31111 0.23208 0.44647 1.13254 0.85914 0.97656 0.86151 1.24764 1.06240 1.05528 0.41734 0.25513 0.33955 1.17437 0.81378 0.71372 0.63755 0.85032 0.85810 0.85902 -0.00677 -0.02772 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0.70487 0.92515 0.93070 0.86927 0.19469 0.22168 0.16469 1.17422 0.81424 0.72525 0.71186 0.93170 0.85407 0.93570 0.21938 0.13146 0.24854 0.51765 0.24952 0.52015 0.27617 0.51950 0.25147 0.50683 0.25578 0.50245 0.21977 0.51403 0.27553 0.51466 0.27822 0.51292 0.25507 0.51229 0.25745 0.51549 0.25130 0.50661 0.26747 0.50976 0.26168 0.50904 0.22000 0.51399 0.25577 0.51082 0.27095 0.51208 0.26137 0.51151 0.27968 0.50980 0.26337 0.50839 0.22519 0.51002 0.26056 0.50798 0.25146 0.51093 0.26517 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 O O O 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 -0.177844 -0.185390 -0.207071 0.243363 -0.283388 -0.054028 -0.065214 0.277683 0.365623 -0.577985 -0.470083 -0.818937 -0.037677 -0.467062 -0.378095 -0.784488 -0.723107 -0.746426 0.232828 0.203686 0.229029 0.237386 0.277780 0.210436 0.207117 0.232009 0.230259 0.233209 0.225914 0.228561 0.270961 0.230241 0.218234 0.226547 0.208804 0.226830 0.266420 0.229419 0.240559 0.223897 0.00000 1.82316653e+00 -1.40700801e+00 6.51206916e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6340 -3.5763 1.6552 6.0831 -116.7543 -118.4555 -102.9638 -1.0805 -4.7411 5.6786 -4.0298 -5.7309 9.7607 -1.0805 -4.7411 5.6786 51.4100 -32.2084 -2.6675 -7.6443 20.1116 -3.9050 -9.9534 8.2125 10.5399 -6.6648 -2489.1931 -2032.4187 -894.4040 -4.8877 -36.2514 22.6459 48.1884 -11.7460 -0.2394 -678.4396 -515.8881 -446.0605 -1.5153 -16.6621 11.5563 0 -809.3198667 6.271E-9 5.108E-5 -2.9960584,-4.2608186,7.2568771,-0.8032887,-3.5249282,4.2218956 C01 [X(C15H22O3)] 1.8231665 -1.407008 0.6512069 @ -0.000000095 -0.000054371 -0.000091142 -0.000012458 0.000045444 0.000047529 -0.000001043 0.000145252 -0.000036412 0.000024040 -0.000017685 -0.000021038 0.000193394 -0.000101285 0.000113171 0.000008910 0.000055320 0.000010102 -0.000189697 0.000155978 0.000076060 -0.000095057 -0.000141186 -0.000094728 -0.000048048 -0.000071702 0.000002543 -0.000005558 -0.000041717 -0.000036372 -0.000037998 0.000000862 0.000044645 -0.000002676 0.000015080 0.000035783 0.000003206 -0.000060725 0.000005733 0.000074614 0.000013979 -0.000003731 0.000039122 -0.000021245 -0.000048299 0.000006234 -0.000021062 0.000011339 0.000017973 0.000185871 -0.000057867 -0.000012840 -0.000021320 0.000014530 0.000011453 -0.000025015 0.000005667 -0.000035855 -0.000005413 -0.000026036 0.000025382 -0.000046867 0.000034550 0.000011381 0.000017724 0.000042288 -0.000028787 0.000004237 -0.000012228 0.000009348 -0.000034657 -0.000003059 -0.000007067 0.000021218 0.000034547 -0.000014696 -0.000011995 0.000000407 0.000034555 0.000006646 -0.000019813 -0.000032398 0.000022647 0.000003617 -0.000017441 -0.000013062 -0.000028187 0.000014555 0.000023103 -0.000019671 -0.000020605 0.000054723 0.000026472 -0.000028885 -0.000013032 0.000008084 0.000020627 -0.000013500 -0.000023849 0.000014659 0.000005628 0.000017693 0.000035482 -0.000013464 0.000007277 -0.000041740 -0.000047692 0.000020925 0.000017682 -0.000006851 -0.000012306 0.000013545 0.000002448 0.000009296 -0.000000281 0.000007973 -0.000027376 0.000057063 -0.000000287 -0.000010142 228.1586999999999 AuxInfo=1/0/N:16,17,18,12,14,11,15,10,6,9,13,7,5,8,4,3,1,2/E:(2,3)/CRV:7.3,10.3,11.3,16.1/rA:40OOO1CCCCCC3CCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s1s5;s2s5;s4;s7;s6;s4;s3s9s10;s11;s9s14;s6;s8;s8;s5;s6;s7;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000168136 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:16,17,18,12,14,11,15,10,6,9,13,7,5,8,4,3,1,2/E:(2,3)/CRV:7.3,10.3,11.3,16.1/rA:40OOO1CCCCCC3CCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s1s5;s2s5;s4;s7;s6;s4;s3s9s10;s11;s9s14;s6;s8;s8;s5;s6;s7;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21215.inp" -scrdir="/scratch/" chk=000168136-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 000168136 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 16 16 16 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 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 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 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 (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| 0.000217 0.000065 0.037605 0.009091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.469444e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1497.2630702230 224 520 224 68 68 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 40 40 40 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 0 228.1586999999999 AuxInfo=1/0/N:16,17,18,12,14,11,15,10,6,9,13,7,5,8,4,3,1,2/E:(2,3)/CRV:7.3,10.3,11.3,16.1/rA:40OOO1CCCCCC3CCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s1s5;s2s5;s4;s7;s6;s4;s3s9s10;s11;s9s14;s6;s8;s8;s5;s6;s7;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.526369 0.000000 4.104862 5.179348 0.000000 3.735122 3.860329 3.797350 0.000000 2.449203 2.376003 4.200819 1.575415 0.000000 4.905407 4.604298 4.972491 1.578071 2.606213 0.000000 1.498152 2.371416 3.694288 2.629718 1.573304 4.020471 0.000000 2.355631 1.510245 4.744130 2.746933 1.580507 3.199037 2.479072 0.000000 3.874322 4.361895 2.431416 1.540145 2.552399 2.554778 2.999587 3.354720 0.000000 2.402776 3.647939 2.422775 2.952899 2.664993 4.492949 1.540835 3.598349 2.589730 0.000000 6.132380 6.004555 5.157736 2.586456 3.971385 1.551144 5.193123 4.581571 2.891157 5.284333 0.000000 4.536629 4.867084 4.398450 1.565347 2.532082 2.562192 3.116643 4.027100 2.522013 3.250705 3.193560 0.000000 3.292302 4.263029 1.267449 2.620692 2.982464 3.946356 2.593710 3.738010 1.502091 1.527201 4.384701 3.256934 0.000000 6.130879 6.200720 4.321060 3.071859 4.410824 2.562849 5.372793 4.829476 2.542800 5.131358 1.542354 3.923222 3.886350 0.000000 5.061656 5.436560 2.818258 2.563367 3.752437 2.880366 4.339006 4.277604 1.367167 3.826519 2.527950 3.478801 2.453378 1.505313 0.000000 5.632039 5.095036 6.352915 2.622307 3.216445 1.547231 4.695214 3.834371 3.950015 5.459915 2.534866 2.992612 5.227837 3.913966 4.388868 0.000000 2.920369 2.468806 4.211149 3.252265 2.662717 3.561135 3.303041 1.539734 3.194451 3.888664 4.581946 4.751391 3.529363 4.357165 3.741831 4.606639 0.000000 3.669797 2.371852 6.211871 3.616778 2.624390 3.470861 3.780542 1.540061 4.536473 5.045625 4.918472 4.782958 5.179500 5.460811 5.291794 3.578763 2.559294 0.000000 3.060813 2.715545 5.218097 2.167166 1.106494 2.877731 2.164328 2.150169 3.473548 3.444260 4.341233 2.624293 3.969299 5.091553 4.635922 2.913247 3.524503 2.596918 0.000000 4.746147 4.231777 5.089041 2.177528 2.734108 1.108473 4.187316 2.727960 2.849734 4.762446 2.143686 3.497900 4.153247 2.721105 3.044900 2.162017 2.822230 2.861143 3.145413 0.000000 2.116751 2.856950 4.567461 3.274069 2.210863 4.630154 1.106373 3.224823 3.887120 2.189361 5.849096 3.310040 3.486911 6.216988 5.252456 5.008382 4.289979 4.264531 2.269894 4.930857 0.000000 3.302598 4.508577 2.929940 3.272289 3.230867 4.844236 2.179657 4.443523 3.051487 1.108062 5.518469 3.020447 2.142895 5.491902 4.249554 5.667317 4.888251 5.784463 3.779651 5.329953 2.360623 0.000000 2.397221 3.868342 2.543088 3.994275 3.519411 5.491990 2.172398 4.145065 3.472139 1.104733 6.277628 4.350516 2.146216 5.973760 4.579748 6.489325 4.268538 5.638114 4.297051 5.638692 2.701086 1.768402 0.000000 6.980198 6.664967 6.186187 3.539684 4.773438 2.181172 6.119921 5.186697 3.942547 6.333108 1.106933 4.134017 5.443123 2.184793 3.465492 2.685125 5.165147 5.233078 5.021923 2.504175 6.753299 6.595442 7.317936 0.000000 6.552677 6.578098 5.348386 2.837450 4.344635 2.189794 5.419444 5.252522 3.185994 5.383911 1.107457 2.862637 4.572444 2.178809 2.936227 2.823195 5.413403 5.658519 4.602237 3.071349 5.936784 5.392698 6.426774 1.772302 0.000000 4.825899 4.942405 5.404828 2.217047 2.729923 2.866984 3.431793 4.194818 3.493702 3.937352 3.713994 1.104819 4.209206 4.722440 4.460259 2.702906 5.198458 4.663337 2.348955 3.799614 3.344874 3.676659 5.001159 4.470374 3.378053 0.000000 5.536489 5.873282 4.697550 2.211525 3.508723 2.755552 4.141291 4.902074 2.822803 4.032962 2.821394 1.103643 3.727625 3.583503 3.387583 3.197149 5.440322 5.590009 3.638449 3.804135 4.381739 3.711325 5.116036 3.731049 2.154085 1.789817 0.000000 4.300876 4.949597 4.009920 2.228138 2.838599 3.540058 2.819246 4.389131 2.738152 2.631294 4.126427 1.102251 2.937015 4.592165 3.832285 4.057550 5.087769 5.360987 3.027188 4.367924 2.874439 2.104263 3.669171 5.132908 3.758534 1.779406 1.773079 0.000000 6.348199 6.248726 4.781667 3.688551 4.784679 2.972216 5.821664 4.841365 3.173559 5.698387 2.193807 4.789867 4.435397 1.112650 2.137647 4.288951 4.122588 5.336646 5.500463 2.704285 6.744450 6.221857 6.449700 2.433841 3.084225 5.514516 4.581721 5.484441 0.000000 7.095194 7.263809 4.773966 3.980644 5.410346 3.515944 6.274714 5.919738 3.335256 5.855539 2.196405 4.556466 4.535477 1.108512 2.149059 4.724268 5.413368 6.561144 6.066747 3.784417 7.084332 6.092279 6.674376 2.621771 2.434503 5.389654 3.985093 5.156695 1.762641 0.000000 5.461460 6.008176 2.412239 3.537306 4.572386 3.971083 4.890754 4.991150 2.108518 4.102224 3.532313 4.366765 2.584349 2.247683 1.099577 5.487230 4.224771 6.120324 5.537375 4.036780 5.844493 4.543262 4.648419 4.392151 3.873474 5.406206 4.249926 4.521975 2.656027 2.516185 0.000000 5.149980 4.464807 6.591181 2.838340 2.863699 2.221604 4.306877 3.404438 4.313362 5.336182 3.518154 3.196833 5.389106 4.767965 5.004103 1.104026 4.482349 2.956971 2.253038 2.598175 4.472928 5.576578 6.307816 3.743828 3.812721 2.661115 3.707006 4.128747 5.089682 5.662757 6.080205 0.000000 6.454329 5.747367 7.155324 3.562774 4.118860 2.186974 5.657150 4.425233 4.738995 6.442873 2.814428 4.058745 6.095911 4.189202 4.949152 1.105924 5.042797 3.873551 3.841320 2.433687 6.019567 6.717857 7.445050 2.511708 3.257773 3.786741 4.135725 5.137831 4.352133 4.942328 6.025425 1.781546 0.000000 6.233673 5.871403 6.661773 2.992679 3.793742 2.205432 5.102845 4.705943 4.297304 5.729019 2.747244 2.781436 5.541635 4.233472 4.726860 1.105163 5.519795 4.576374 3.399675 3.090471 5.271487 5.724656 6.809629 2.927219 2.586177 2.345263 2.738589 3.845912 4.813795 4.857581 5.812127 1.785429 1.779850 0.000000 3.839335 3.452875 4.210449 3.035700 2.985731 2.982232 3.897556 2.210408 2.862392 4.291981 3.749796 4.599788 3.581232 3.418055 3.054378 4.190645 1.102820 2.948457 3.842548 2.133289 4.904229 5.197650 4.820930 4.255641 4.679227 5.129644 5.092892 5.092920 3.060908 4.469638 3.602472 4.321138 4.506960 5.102662 0.000000 3.468710 2.729488 5.113124 4.305650 3.586081 4.436505 4.165404 2.165893 4.281558 4.839418 5.449167 5.802249 4.551269 5.207237 4.712632 5.340102 1.104234 2.698603 4.304262 3.550573 5.079229 5.875786 5.074409 5.891446 6.356293 6.167919 6.502329 6.153595 4.789312 6.249778 5.114539 5.135299 5.623659 6.332676 1.790073 0.000000 2.538611 2.671525 3.370951 3.460501 2.921431 4.131393 3.050367 2.186504 3.000797 3.277723 5.010065 4.848579 2.885509 4.552232 3.604296 5.318308 1.101861 3.502277 3.930123 3.578383 4.114139 4.350794 3.458091 5.739976 5.732756 5.443656 5.539015 4.963545 4.427475 5.520523 3.852178 5.229592 5.878308 6.116761 1.787372 1.784415 0.000000 3.911777 2.631177 6.787248 3.893596 2.785566 3.828624 3.863029 2.194797 5.054223 5.284164 5.351101 4.752221 5.657740 6.109869 5.946691 3.543568 3.520197 1.103691 2.311040 3.487441 4.058472 5.874918 5.914403 5.663061 5.937161 4.390001 5.620401 5.308846 6.124500 7.183901 6.838432 2.648894 3.912263 4.408070 3.942686 3.727599 4.347465 0.000000 4.011229 2.556630 6.793881 4.613066 3.551183 4.460186 4.480099 2.174207 5.356418 5.730349 5.830317 5.841691 5.872040 6.229494 6.039560 4.610660 2.792091 1.104267 3.597245 3.703163 4.979246 6.564676 6.165126 6.078251 6.646538 5.749742 6.656691 6.361121 5.952677 7.333006 6.768282 3.999174 4.770458 5.636702 3.321211 2.475516 3.726464 1.788618 0.000000 4.517731 3.367899 6.417121 3.547172 3.023870 2.927200 4.421706 2.192383 4.484246 5.531139 4.244752 4.758228 5.406076 4.881523 5.006314 2.972776 2.829740 1.102511 3.020772 2.188270 4.972481 6.222721 6.235968 4.378075 5.069076 4.664560 5.388324 5.515151 4.673859 5.953781 5.900240 2.589839 3.024508 4.055748 2.792971 3.017647 3.878193 1.794389 1.785050 0.000000 C15H22O3 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 0 228.1586999999999 AuxInfo=1/0/N:16,17,18,12,14,11,15,10,6,9,13,7,5,8,4,3,1,2/E:(2,3)/CRV:7.3,10.3,11.3,16.1/rA:40OOO1CCCCCC3CCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s1s5;s2s5;s4;s7;s6;s4;s3s9s10;s11;s9s14;s6;s8;s8;s5;s6;s7;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5492051 0.4435640 0.3318592 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= 11628 NPrTT= 58414 LenC2= 11023 LenP2D= 36806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.72D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -808.947598228054 -808.990208142629 -0.042609914575 -809.190999874794 -0.200791732164 -806.742323479775 2.448676395019 -809.000583665698 -2.258260185924 -809.305394465052 -0.304810799354 -809.316059652890 -0.010665187838 -809.318721342088 -0.002661689198 -809.319241500717 -0.000520158629 -809.319261704385 -0.000020203668 -809.319265204486 -0.000003500101 -809.319872819848 -0.000607615362 -809.319874931525 -0.000002111677 -809.319874689635 0.000000241891 -809.319874994618 -0.000000304984 -809.319875013624 -0.000000019006 -809.319875016656 -0.000000003032 -809.319875016854 -0.000000000197 -809.319875016877 -0.000000000023 -809.319875016870 0.000000000006 -809.319875017 20 8.052570572359e+02 -4.880708606113e+03 1.768868603637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239435. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 2.41D+02 9.64D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 8.92D+01 1.70D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.03D-01 4.03D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 5.14D-05 4.38D-04. 59 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 4.79D-09 5.14D-06. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 3.23D-13 4.22D-08. 1 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 4.31D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 543 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.438 -6.596 167.445 -10.829 -0.092 145.503 303.458 -19.220 295.843 -32.647 -1.188 262.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4044S Fri Sep 8 21:50:06 2017 -18.80323 -18.80217 -18.74852 -9.98617 -9.96830 -9.96179 -9.93806 -9.92361 -9.91910 -9.91687 -9.91657 -9.91435 -9.91117 -9.90586 -9.89823 -9.89771 -9.89513 -9.88424 -0.99971 -0.94353 -0.83127 -0.79374 -0.74557 -0.71563 -0.70173 -0.68235 -0.65854 -0.63917 -0.63111 -0.60904 -0.56862 -0.56196 -0.52675 -0.50687 -0.49602 -0.45750 -0.44867 -0.44420 -0.43263 -0.41920 -0.40982 -0.40210 -0.39814 -0.38937 -0.37937 -0.37239 -0.37028 -0.36171 -0.36082 -0.35327 -0.34745 -0.34558 -0.34137 -0.33750 -0.32873 -0.32574 -0.32017 -0.31253 -0.31072 -0.30275 -0.29672 -0.28248 -0.27724 -0.27372 -0.24571 -0.22659 -0.19946 -0.19081 -0.09496 -0.05168 0.01245 0.04220 0.05348 0.06310 0.07252 0.07959 0.09131 0.09466 0.10582 0.11156 0.11358 0.11714 0.11917 0.12552 0.12886 0.13284 0.13834 0.14206 0.14555 0.15236 0.15502 0.15725 0.16329 0.17075 0.17233 0.18040 0.18388 0.18674 0.19469 0.20491 0.20727 0.20787 0.21461 0.21840 0.22800 0.23739 0.24351 0.25391 0.25894 0.26717 0.27051 0.28268 0.28983 0.29648 0.30075 0.30714 0.31367 0.32708 0.33760 0.34254 0.34770 0.35194 0.35702 0.36770 0.37238 0.38550 0.39058 0.39607 0.41270 0.41661 0.41739 0.42744 0.43071 0.43774 0.44966 0.45920 0.47068 0.47649 0.49530 0.50294 0.51352 0.52128 0.52322 0.53923 0.55687 0.56213 0.57085 0.58877 0.59650 0.61636 0.63628 0.66593 0.68174 0.69984 0.70863 0.71257 0.76004 0.78070 0.78751 0.82235 0.84607 0.85345 0.86181 0.88759 0.89139 0.89527 0.90272 0.92536 0.94762 0.96017 0.97946 0.99089 0.99416 1.00874 1.02036 1.02392 1.04823 1.05179 1.05429 1.09292 1.09538 1.11810 1.13269 1.14020 1.15218 1.15710 1.17481 1.18166 1.18619 1.20054 1.21309 1.23699 1.24738 1.26902 1.30511 1.32143 1.34019 1.36457 1.37209 1.38256 1.44956 1.47988 1.53155 1.70523 1.72729 1.79488 22.37257 22.49252 22.54810 22.56621 22.58853 22.60526 22.63067 22.64683 22.64835 22.66717 22.67349 22.68964 22.71348 22.75114 22.76439 41.50128 41.51861 41.56243 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 O O O 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 -0.177843 -0.185375 -0.207091 0.242783 -0.283111 -0.053774 -0.065257 0.277593 0.365831 -0.578004 -0.470062 -0.818880 -0.037652 -0.467130 -0.378089 -0.784576 -0.723033 -0.746506 0.232798 0.203644 0.229029 0.237391 0.277781 0.210424 0.207109 0.232014 0.230272 0.233219 0.225935 0.228574 0.270958 0.230255 0.218249 0.226562 0.208804 0.226823 0.266399 0.229435 0.240577 0.223925 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 O O O C C C C C C C C C C C C C C C -0.177843 -0.185375 -0.207091 0.242783 -0.050313 0.149870 0.163772 0.277593 0.365831 -0.062832 -0.052529 -0.123375 -0.037652 -0.012621 -0.107131 -0.109510 -0.021007 -0.052569 0.00000 1.86675733e+00 -1.34488485e+00 6.58563881e-01 1.73437945e+02 -6.59624084e+00 1.67445485e+02 -1.08290932e+01 -9.19184430e-02 1.45503428e+02 -15.5885 -8.8535 -0.0009 -0.0008 -0.0002 19.4604 49.6563 75.9809 91.8629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.4295 75.9371 91.8412 143.5903 169.6719 186.7095 192.3156 198.0252 212.0846 228.8785 233.5788 245.1196 260.3008 285.0034 295.0579 320.1748 324.7769 334.0954 346.2351 370.8224 403.7763 412.8658 445.2770 450.0828 477.6981 537.5949 559.7963 568.3257 588.0489 630.1094 652.5171 667.5630 754.2814 771.4071 783.2947 797.8557 818.0392 829.4726 837.4169 879.1893 880.4327 910.2476 927.7783 941.4426 947.8338 964.9503 975.0411 981.0349 997.9862 1006.3191 1012.5380 1071.3060 1085.4033 1097.8033 1108.7382 1131.5373 1144.9411 1153.6953 1159.9453 1181.8903 1190.4726 1199.8937 1225.3407 1235.1744 1240.4277 1265.4398 1285.5174 1299.3590 1311.6599 1327.7181 1329.2846 1339.1296 1349.5669 1353.0636 1354.5382 1381.5378 1387.8971 1395.7103 1398.1800 1431.1362 1445.0533 1451.9421 1462.5280 1465.9395 1470.0564 1473.6105 1481.3253 1487.2067 1488.8411 1492.4906 1567.2804 1652.3072 2944.1687 2977.8417 2981.8143 2983.6657 2990.6386 2993.2411 2995.3345 2996.2902 3001.1960 3005.6497 3016.1264 3039.7883 3063.5982 3068.0274 3079.4743 3084.6120 3089.7006 3094.8511 3095.8929 3103.7516 3106.1530 3111.4076 5.3070 4.3130 3.6945 2.8120 1.7376 1.1964 1.6508 1.7340 2.1817 2.7821 1.1628 1.5344 2.0804 2.5429 2.7173 2.5843 3.2873 4.8053 2.6869 2.8051 5.0853 2.8038 3.7467 4.2894 3.0060 3.6698 3.4106 4.2033 3.1537 4.8455 3.7640 3.6081 2.3267 4.0773 3.5007 2.5680 3.4141 6.4048 3.3538 1.5568 2.6012 2.0395 1.4989 1.7448 1.7574 1.9710 2.2607 2.0649 1.9053 1.3815 2.0490 1.6313 3.1341 2.0477 1.9251 1.9544 2.3131 2.0903 1.6903 1.7842 1.9094 2.0355 2.4219 2.1177 1.4929 1.5469 1.4085 1.3683 1.5987 1.4897 1.4955 1.4448 1.4483 1.5481 1.7689 1.2152 1.2149 1.2070 1.2161 1.0720 1.0953 1.0552 1.0672 1.0585 1.0503 1.0576 1.0554 1.0559 1.0529 1.0541 9.6159 8.0110 1.0666 1.0501 1.0524 1.0739 1.0789 1.0422 1.0365 1.0700 1.0376 1.0873 1.0850 1.1022 1.0944 1.0988 1.0988 1.0989 1.0997 1.0987 1.0969 1.0988 1.0901 1.0989 0.0076 0.0147 0.0184 0.0342 0.0295 0.0246 0.0360 0.0401 0.0578 0.0859 0.0374 0.0543 0.0830 0.1217 0.1394 0.1561 0.2043 0.3160 0.1898 0.2273 0.4885 0.2816 0.4377 0.5120 0.4042 0.6249 0.6297 0.7999 0.6425 1.1335 0.9442 0.9474 0.7799 1.4295 1.2655 0.9631 1.3461 2.5963 1.3857 0.7090 1.1880 0.9956 0.7602 0.9112 0.9302 1.0813 1.2663 1.1709 1.1181 0.8243 1.2377 1.1031 2.1754 1.4540 1.3943 1.4744 1.7865 1.6392 1.3399 1.4684 1.5944 1.7266 2.1425 1.9036 1.3534 1.4595 1.3714 1.3611 1.6206 1.5473 1.5569 1.5266 1.5542 1.6699 1.9123 1.3665 1.3788 1.3853 1.4007 1.2936 1.3476 1.3107 1.3449 1.3402 1.3373 1.3532 1.3645 1.3760 1.3751 1.3835 13.9166 12.8860 5.4473 5.4865 5.5132 5.6327 5.6856 5.5015 5.4791 5.6600 5.5065 5.7871 5.8153 6.0005 6.0517 6.0939 6.1393 6.1602 6.1850 6.2003 6.1945 6.2365 6.1970 6.2676 2.6335 3.5032 0.2757 0.2053 0.3060 0.4676 0.1030 0.6243 0.1327 1.6033 0.9371 0.0426 1.5049 0.4285 1.5669 0.6551 0.7312 1.7231 5.9402 0.9402 6.1522 0.5610 2.1585 3.2185 3.3107 3.1492 1.4814 3.7766 7.7797 7.0545 4.9559 3.0335 5.9920 1.0932 1.9491 2.7768 2.3194 0.4535 4.4929 16.6783 1.4463 6.2280 2.1304 11.2449 4.4595 3.6031 1.9398 10.2641 6.1447 0.2343 5.7981 4.2431 0.6498 2.8400 1.2082 26.0974 9.2516 2.2478 10.8583 22.9548 3.7851 4.1156 26.1468 33.1171 12.1327 27.7057 27.2680 12.4812 4.7365 4.3103 3.5628 1.7976 5.0629 10.6291 6.6688 23.6665 7.4099 19.4598 30.8354 32.3285 31.2300 2.7192 6.0042 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