Gaussian 09 GINC-KIMIK2029 CBGUSER 000122718 EM64L-G09RevD.01 27-Aug-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 328.1883999999998 0 1 AuxInfo=1/0/N:23,24,25,14,16,19,21,22,17,10,12,18,9,20,15,13,11,8,6,7,4,5,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1,24.1/rA:41OO1OO1OO1O1CC3C3C3CC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s2s8;s11;s1s9;s8;s3s9;s10;s4s12s16;s13;s15;s5s18s19;s6s12;s7s18;s19;s21;s22;s12;s14;s14;s14;s16;s23;s23;s23;s3;s24;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7868.inp" -scrdir="/scratch/" chk=000122718.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 000122718 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 4 5 5 6 7 8 8 8 8 9 9 10 11 12 12 12 13 14 14 14 15 16 16 18 18 19 19 21 22 23 23 23 24 24 24 25 25 25 10 13 11 15 34 17 20 38 21 22 9 10 11 14 13 15 16 12 17 21 26 18 27 28 29 19 17 30 20 22 20 23 24 25 31 32 33 35 36 37 39 40 41 1.3976 1.3763 1.2303 1.3589 0.9693 1.2305 1.3664 0.97 1.23 1.2469 1.4992 1.5167 1.5181 1.5322 1.3983 1.3834 1.3361 1.5294 1.526 1.4988 1.0981 1.3794 1.097 1.0956 1.0963 1.3982 1.4836 1.0828 1.3955 1.4552 1.4067 1.4967 1.5048 1.5244 1.0956 1.0942 1.0954 1.0921 1.0929 1.0937 1.0924 1.0931 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 15 20 9 9 9 10 10 11 8 8 13 1 1 8 2 2 8 11 11 11 17 17 21 1 1 9 8 8 8 27 27 28 3 3 9 10 10 17 4 4 12 13 13 20 15 15 20 5 5 18 6 6 12 7 7 18 19 19 19 31 31 32 21 21 21 35 35 36 22 22 22 39 39 40 1 3 5 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 13 34 38 10 11 14 11 14 14 13 15 15 8 16 16 8 12 12 17 21 26 21 26 26 9 18 18 27 28 29 28 29 29 9 19 19 17 30 30 12 16 16 20 22 22 20 23 23 18 19 19 12 24 24 18 25 25 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 106.5622 111.5101 110.883 99.7104 116.4131 110.8038 105.839 112.1984 111.2418 108.7841 130.815 120.3198 111.1757 122.0336 126.1744 122.7843 121.5784 115.5685 113.7043 112.0608 106.4315 111.2104 105.2699 107.6252 112.1376 125.3611 122.4972 111.8485 112.1075 110.9776 107.2227 107.472 106.9424 121.052 120.7769 118.1617 118.4114 122.6945 118.6579 121.8197 119.2608 118.8854 117.3805 120.9073 121.7115 120.8759 119.5613 119.5612 119.7136 119.5254 120.7609 121.6409 121.6411 116.7179 121.4226 118.3295 120.2479 110.4253 113.2138 110.318 106.3883 109.5177 106.8153 110.2567 109.5562 109.5402 110.1274 108.605 108.7267 109.9814 111.1026 108.6267 111.1638 108.9495 106.9139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 34 34 38 38 10 10 11 11 14 14 9 9 11 11 14 14 9 9 10 10 14 14 9 9 9 10 10 10 11 11 11 8 8 15 15 8 8 13 13 1 1 8 8 2 2 2 8 8 8 11 11 21 21 26 26 11 11 17 17 26 26 1 1 9 9 3 3 9 9 10 10 30 30 13 13 22 22 13 13 20 20 15 15 23 23 15 15 15 20 20 20 6 6 6 12 12 12 7 7 7 18 18 18 1 1 1 1 3 3 5 5 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 10 10 13 13 15 15 20 20 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 12 12 12 12 12 12 17 17 17 17 17 17 21 21 21 21 21 21 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 8 16 9 18 9 19 18 19 13 15 13 15 13 15 1 16 1 16 1 16 2 12 2 12 2 12 27 28 29 27 28 29 27 28 29 1 18 1 18 3 19 3 19 17 30 17 30 17 21 26 17 21 26 4 16 4 16 4 16 6 24 6 24 6 24 20 22 20 22 20 23 20 23 4 12 4 12 5 19 5 19 7 25 7 25 5 18 5 18 31 32 33 31 32 33 35 36 37 35 36 37 39 40 41 39 40 41 11.7974 -159.7199 -5.3725 173.9031 -177.5071 1.3569 -5.9591 174.1401 9.2649 -174.0783 122.4791 -60.8641 -109.0981 67.5587 -12.8813 158.2069 -134.057 37.0312 104.4416 -84.4703 20.7887 -162.1876 130.4631 -52.5132 -107.4211 69.6027 50.0242 170.5007 -69.987 -60.4579 60.0186 179.5309 -178.8101 -58.3335 61.1787 -3.0829 177.6174 179.8478 0.5482 1.7981 -177.0949 178.131 -0.7619 166.4497 -7.8872 -3.7393 -178.0762 -144.9538 -17.777 99.619 37.9832 165.1601 -77.444 175.9543 -1.9052 48.3362 -129.5232 -67.9353 114.2052 -94.1847 85.7005 34.3192 -145.7955 149.1357 -30.979 -179.2604 0.4552 -0.0559 179.6597 -178.3758 1.1638 0.5204 -179.9401 166.4751 -15.6098 -18.9554 158.9598 179.908 -0.1924 0.1948 -179.9057 149.978 -30.0006 -30.3188 149.7027 179.8577 -0.042 0.3182 -179.5816 58.0399 177.204 -63.1619 -122.4145 -3.2504 116.3837 121.8315 -116.8132 2.37 -58.0538 63.3016 -177.5153 -90.6706 145.8185 28.4854 89.3086 -34.2023 -151.5354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14347 LenP2D= 45593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.08D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00340 0.00480 0.00622 0.00702 0.00760 0.00809 0.01014 0.01234 0.01346 0.01544 0.01567 0.01607 0.01879 0.01963 0.02013 0.02062 0.02094 0.02123 0.02182 0.02227 0.02256 0.02692 0.02920 0.03252 0.04399 0.05533 0.05734 0.05785 0.06232 0.06463 0.06651 0.06901 0.07013 0.07070 0.07328 0.07398 0.07480 0.08560 0.11206 0.11596 0.15334 0.15595 0.15947 0.15978 0.15992 0.16000 0.16000 0.16001 0.16004 0.16017 0.16058 0.16090 0.16135 0.16187 0.16723 0.18212 0.20436 0.20533 0.22190 0.22579 0.23187 0.24847 0.24880 0.24919 0.24959 0.24979 0.25000 0.25016 0.25111 0.25224 0.26777 0.27613 0.28290 0.28595 0.28734 0.29155 0.30001 0.30987 0.31727 0.32032 0.32127 0.32871 0.33407 0.33849 0.34022 0.34095 0.34134 0.34184 0.34206 0.34250 0.34282 0.34349 0.34403 0.34482 0.34565 0.34696 0.35617 0.38508 0.40459 0.40858 0.43091 0.44142 0.44659 0.45610 0.46619 0.47969 0.49896 0.52571 0.53417 0.55795 0.66849 0.81716 0.89117 0.90605 0.91098 1.06136 RFO step: Lambda=-1.43000944D-06. 1 2 3 0.00137450 0.00000109 0.00000000 0.00000095 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.66372 2.71382 2.36228 2.63108 1.87207 2.38796 2.58905 1.99607 2.36463 2.45270 2.86268 2.89109 2.93447 2.96024 2.63939 2.67100 2.57221 2.92100 2.95422 2.96145 2.09405 2.67592 2.08516 2.08469 2.08379 2.68023 2.77820 2.06489 2.75554 2.77164 2.68840 2.86226 2.85972 2.85447 2.09540 2.07928 2.09477 2.09088 2.09186 2.07947 2.08671 2.08721 2.07900 1.86337 1.93927 1.85894 1.76045 2.05335 1.94533 1.83562 1.95609 1.90583 1.91146 2.29866 2.06927 1.93553 2.16581 2.18118 2.15397 2.14539 1.98356 2.01721 1.90308 1.87407 1.90687 1.87419 1.88396 1.93888 2.16519 2.17911 1.91337 1.94597 1.90775 1.88687 1.89622 1.91296 2.04210 2.12933 2.11134 2.06397 2.14896 2.06923 2.07444 2.15142 2.05329 1.99920 2.20103 2.08287 2.06882 2.11170 2.10260 2.08797 2.05756 2.13756 2.09962 2.15960 2.02356 2.07640 2.06792 2.13886 1.95693 1.91025 1.95812 1.87137 1.89017 1.87314 1.90844 1.92091 1.92839 1.87782 1.91504 1.91254 1.94018 1.93687 1.89797 1.85348 1.91817 1.91703 0.14622 -2.95794 -0.06303 3.07925 3.04112 -0.13093 -0.00095 -3.12855 0.12281 -3.11613 2.10668 -1.13225 -1.95624 1.08801 -0.16470 2.93907 -2.30788 0.79588 1.90658 -1.27285 0.24413 -2.87327 2.18595 -0.93145 -1.99503 1.17075 0.93824 3.02702 -1.13846 -1.02020 1.06858 -3.09690 -3.04690 -0.95812 1.15959 -0.04499 3.09591 -3.10388 0.03703 0.02379 -3.08768 3.06090 -0.05057 2.94942 -0.14281 -0.14949 3.04147 -2.58249 -0.42701 1.60996 0.53505 2.69053 -1.55569 -3.09037 0.14437 1.03933 -2.00912 -0.99970 2.23505 -1.50640 1.60591 0.71332 -2.45756 2.74614 -0.42474 3.13981 -0.01586 -0.00101 3.12650 -3.08167 0.04879 0.02827 -3.12445 2.87952 -0.35966 -0.30914 2.73486 3.13359 -0.02267 0.00504 3.13197 -3.13582 0.00196 -0.00892 3.12886 3.13665 0.00948 0.00613 -3.12104 1.03889 3.11319 -1.09273 -2.11405 -0.03975 2.03751 2.14067 -2.08334 0.03117 -0.97052 1.08866 -3.08002 -2.11488 2.10964 -0.00087 1.03051 -1.02816 -3.13867 -0.00003 0.00005 0.00003 -0.00002 0.00001 0.00012 -0.00007 -0.00038 -0.00002 0.00003 0.00001 0.00006 0.00001 0.00003 -0.00001 0.00004 0.00004 -0.00001 -0.00001 0.00007 0.00002 -0.00016 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00008 -0.00006 0.00006 -0.00001 0.00002 0.00001 0.00004 0.00000 0.00001 0.00001 0.00002 0.00004 0.00008 0.00001 0.00002 -0.00011 -0.00006 -0.00006 -0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00005 -0.00005 0.00009 -0.00003 0.00007 -0.00005 -0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00010 -0.00018 0.00008 -0.00005 -0.00004 0.00000 0.00004 0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00043 0.00043 -0.00001 -0.00003 0.00004 0.00011 -0.00008 -0.00003 0.00001 0.00003 -0.00004 0.00029 0.00011 -0.00040 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00014 0.00029 0.00037 0.00010 0.00027 0.00071 0.00088 0.00044 0.00061 0.00041 0.00036 0.00037 0.00046 0.00041 0.00042 0.00045 0.00039 0.00041 -0.00005 -0.00039 0.00071 0.00037 0.00020 0.00064 -0.00079 -0.00035 0.00010 -0.00004 0.00001 -0.00013 -0.00112 -0.00124 -0.00152 -0.00129 -0.00141 -0.00170 0.00096 0.00097 0.00115 0.00117 0.00128 0.00129 -0.00036 -0.00005 -0.00027 0.00004 -0.00018 0.00013 -0.00052 -0.00055 -0.00013 -0.00016 0.00057 0.00061 0.00010 0.00015 -0.00034 -0.00036 -0.00022 -0.00023 -0.00061 -0.00013 -0.00058 -0.00010 0.00136 0.00140 0.00133 0.00137 0.00062 0.00014 0.00058 0.00010 0.00004 0.00008 0.00005 0.00008 0.00012 0.00010 0.00029 0.00022 0.00024 -0.00003 -0.00009 -0.00007 -0.00398 -0.00370 -0.00356 -0.00402 -0.00374 -0.00360 0.00002 0.00009 -0.00001 0.00003 0.00001 0.00011 0.00018 -0.00111 -0.00005 -0.00016 -0.00003 -0.00005 -0.00001 0.00029 0.00005 0.00004 0.00005 0.00007 -0.00012 0.00026 0.00001 -0.00020 0.00002 0.00004 0.00001 0.00007 -0.00009 0.00003 -0.00012 -0.00014 0.00001 -0.00002 0.00001 0.00011 0.00005 -0.00001 0.00002 0.00002 0.00003 0.00006 0.00015 0.00000 0.00004 -0.00023 -0.00024 0.00026 0.00008 0.00041 -0.00011 0.00033 -0.00018 -0.00046 -0.00017 0.00021 -0.00013 0.00016 -0.00015 -0.00001 0.00002 0.00000 -0.00005 0.00021 -0.00019 0.00001 -0.00003 0.00010 -0.00013 0.00023 -0.00032 0.00009 -0.00025 -0.00028 -0.00006 0.00020 0.00019 0.00022 0.00004 -0.00009 0.00004 -0.00011 0.00000 0.00011 -0.00005 -0.00002 0.00007 0.00001 -0.00050 0.00049 -0.00008 -0.00007 0.00015 0.00004 -0.00007 0.00004 0.00002 0.00012 -0.00014 0.00023 0.00060 -0.00082 0.00003 -0.00010 -0.00002 0.00006 -0.00001 0.00004 -0.00004 -0.00001 0.00006 -0.00001 0.00001 -0.00001 -0.00025 0.00025 -0.00005 -0.00025 0.00005 0.00027 -0.00048 -0.00068 0.00038 0.00073 0.00122 0.00081 -0.00007 -0.00085 -0.00016 -0.00124 0.00047 -0.00061 0.00005 -0.00102 0.00037 0.00057 -0.00025 -0.00005 0.00020 0.00040 -0.00072 0.00021 -0.00020 0.00072 -0.00047 0.00045 0.00046 0.00037 0.00042 0.00054 0.00045 0.00050 0.00053 0.00044 0.00049 -0.00012 -0.00047 0.00077 0.00042 0.00035 0.00075 -0.00081 -0.00040 0.00012 -0.00005 -0.00011 -0.00028 -0.00015 -0.00018 -0.00042 -0.00106 -0.00110 -0.00134 0.00084 0.00075 0.00096 0.00087 0.00107 0.00098 -0.00023 -0.00037 -0.00011 -0.00025 -0.00008 -0.00022 -0.00051 -0.00053 -0.00012 -0.00014 0.00052 0.00067 0.00010 0.00025 -0.00028 -0.00019 -0.00011 -0.00002 -0.00102 -0.00022 -0.00100 -0.00019 0.00129 0.00159 0.00126 0.00157 0.00102 0.00023 0.00087 0.00008 -0.00005 -0.00002 -0.00005 0.00010 0.00013 0.00011 0.00004 0.00000 0.00002 0.00019 0.00014 0.00017 -0.00196 -0.00165 -0.00210 -0.00227 -0.00195 -0.00240 2.66374 2.71391 2.36227 2.63111 1.87208 2.38807 2.58923 1.99495 2.36458 2.45254 2.86265 2.89105 2.93446 2.96053 2.63944 2.67103 2.57226 2.92106 2.95409 2.96171 2.09406 2.67572 2.08518 2.08473 2.08380 2.68030 2.77811 2.06492 2.75542 2.77149 2.68842 2.86224 2.85972 2.85457 2.09545 2.07927 2.09480 2.09089 2.09189 2.07952 2.08685 2.08721 2.07905 1.86315 1.93904 1.85919 1.76053 2.05376 1.94522 1.83595 1.95591 1.90536 1.91129 2.29887 2.06914 1.93569 2.16567 2.18117 2.15399 2.14539 1.98351 2.01743 1.90289 1.87408 1.90684 1.87429 1.88383 1.93912 2.16487 2.17920 1.91312 1.94569 1.90769 1.88707 1.89641 1.91317 2.04214 2.12923 2.11139 2.06386 2.14896 2.06934 2.07440 2.15140 2.05337 1.99921 2.20053 2.08336 2.06874 2.11163 2.10276 2.08802 2.05749 2.13760 2.09964 2.15972 2.02342 2.07663 2.06852 2.13803 1.95697 1.91015 1.95810 1.87143 1.89016 1.87319 1.90840 1.92090 1.92845 1.87781 1.91505 1.91254 1.93993 1.93712 1.89791 1.85323 1.91822 1.91730 0.14574 -2.95862 -0.06265 3.07997 3.04234 -0.13012 -0.00102 -3.12939 0.12264 -3.11737 2.10715 -1.13286 -1.95619 1.08698 -0.16432 2.93964 -2.30813 0.79583 1.90678 -1.27244 0.24342 -2.87307 2.18576 -0.93073 -1.99550 1.17121 0.93870 3.02739 -1.13804 -1.01966 1.06903 -3.09640 -3.04637 -0.95767 1.16008 -0.04511 3.09544 -3.10310 0.03745 0.02414 -3.08693 3.06009 -0.05097 2.94954 -0.14286 -0.14960 3.04118 -2.58264 -0.42719 1.60953 0.53399 2.68944 -1.55703 -3.08953 0.14512 1.04029 -2.00825 -0.99863 2.23603 -1.50663 1.60554 0.71321 -2.45781 2.74606 -0.42496 3.13929 -0.01640 -0.00113 3.12636 -3.08115 0.04946 0.02837 -3.12421 2.87924 -0.35985 -0.30926 2.73484 3.13256 -0.02288 0.00404 3.13178 -3.13454 0.00355 -0.00766 3.13043 3.13767 0.00970 0.00701 -3.12097 1.03884 3.11317 -1.09278 -2.11395 -0.03962 2.03762 2.14071 -2.08334 0.03119 -0.97032 1.08881 -3.07985 -2.11684 2.10799 -0.00297 1.02824 -1.03011 -3.14108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000434 0.000069 0.006261 0.001374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.149744e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 4 5 5 6 7 8 8 8 8 9 9 10 11 12 12 12 13 14 14 14 15 16 16 18 18 19 19 21 22 23 23 23 24 24 24 25 25 25 10 13 11 15 34 17 20 38 21 22 9 10 11 14 13 15 16 12 17 21 26 18 27 28 29 19 17 30 20 22 20 23 24 25 31 32 33 35 36 37 39 40 41 1.4096 1.4361 1.2501 1.3923 0.9907 1.2637 1.3701 1.0563 1.2513 1.2979 1.5149 1.5299 1.5529 1.5665 1.3967 1.4134 1.3612 1.5457 1.5633 1.5671 1.1081 1.416 1.1034 1.1032 1.1027 1.4183 1.4702 1.0927 1.4582 1.4667 1.4226 1.5146 1.5133 1.5105 1.1088 1.1003 1.1085 1.1064 1.107 1.1004 1.1042 1.1045 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 10 15 20 9 9 9 10 10 11 8 8 13 1 1 8 2 2 8 11 11 11 17 17 21 1 1 9 8 8 8 27 27 28 3 3 9 10 10 17 4 4 12 13 13 20 15 15 20 5 5 18 6 6 12 7 7 18 19 19 19 31 31 32 21 21 21 35 35 36 22 22 22 39 39 40 1 3 5 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 13 34 38 10 11 14 11 14 14 13 15 15 8 16 16 8 12 12 17 21 26 21 26 26 9 18 18 27 28 29 28 29 29 9 19 19 17 30 30 12 16 16 20 22 22 20 23 23 18 19 19 12 24 24 18 25 25 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 106.7633 111.1122 106.5091 100.8663 117.6483 111.4594 105.1731 112.0756 109.1959 109.5184 131.7036 118.5605 110.898 124.0919 124.9722 123.4133 122.9217 113.6497 115.5778 109.0382 107.376 109.2557 107.3831 107.9431 111.0899 124.0563 124.8538 109.6281 111.4957 109.3059 108.1096 108.6455 109.6043 117.0039 122.0015 120.9711 118.257 123.1261 118.5582 118.8569 123.2672 117.6451 114.5456 126.11 119.3397 118.5348 120.9917 120.4703 119.6321 117.8898 122.473 120.2993 123.7361 115.9417 118.9689 118.4834 122.5474 112.1239 109.4493 112.1918 107.2215 108.2989 107.3231 109.3455 110.0599 110.4887 107.5913 109.7237 109.5807 111.1639 110.9744 108.7455 106.1965 109.903 109.8376 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-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 = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 10 10 34 34 38 38 10 10 11 11 14 14 9 9 11 11 14 14 9 9 10 10 14 14 9 9 9 10 10 10 11 11 11 8 8 15 15 8 8 13 13 1 1 8 8 2 2 2 8 8 8 11 11 21 21 26 26 11 11 17 17 26 26 1 1 9 9 3 3 9 9 10 10 30 30 13 13 22 22 13 13 20 20 15 15 23 23 15 15 15 20 20 20 6 6 6 12 12 12 7 7 7 18 18 1 1 1 1 3 3 5 5 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 10 10 13 13 15 15 20 20 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 12 12 12 12 12 12 17 17 17 17 17 17 21 21 21 21 21 21 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 8 16 9 18 9 19 18 19 13 15 13 15 13 15 1 16 1 16 1 16 2 12 2 12 2 12 27 28 29 27 28 29 27 28 29 1 18 1 18 3 19 3 19 17 30 17 30 17 21 26 17 21 26 4 16 4 16 4 16 6 24 6 24 6 24 20 22 20 22 20 23 20 23 4 12 4 12 5 19 5 19 7 25 7 25 5 18 5 18 31 32 33 31 32 33 35 36 37 35 36 37 39 40 41 39 40 8.3779 -169.4773 -3.6113 176.4277 174.2432 -7.5016 -0.0543 -179.2525 7.0364 -178.5409 120.704 -64.8732 -112.0845 62.3382 -9.4364 168.396 -132.2318 45.6007 109.2388 -72.9288 13.9878 -164.6263 125.2459 -53.3681 -114.3067 67.0793 53.7569 173.4355 -65.2289 -58.4534 61.2251 -177.4392 -174.5745 -54.8959 66.4397 -2.5779 177.3827 -177.8391 2.1215 1.3633 -176.911 175.3768 -2.8975 168.9893 -8.1822 -8.5653 174.2632 -147.9656 -24.4656 92.2436 30.6562 154.1562 -89.1346 -177.0652 8.2718 59.5491 -115.1139 -57.2783 128.0587 -86.3103 92.0117 40.8701 -140.8079 157.3421 -24.3359 179.8977 -0.9089 -0.0579 179.1354 -176.5669 2.7952 1.62 -179.018 164.9842 -20.6071 -17.7126 156.6961 179.5412 -1.2988 0.2888 179.4488 -179.6694 0.1122 -0.5112 179.2705 179.7168 0.5429 0.3513 -178.8226 59.5239 178.3727 -62.6089 -121.1263 -2.2776 116.7408 122.6512 -119.3665 1.7859 -55.6066 62.3757 -176.472 -121.1737 120.8733 -0.0501 59.0436 -58.9094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.1883999999998 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7.152939 7.610993 0.000000 3.084696 6.379874 5.738465 7.902117 2.855580 7.820923 1.297912 4.932797 3.861526 4.447977 6.058484 7.096977 2.569884 5.871679 4.348627 5.499526 6.814516 1.466687 3.845972 2.524536 7.972166 0.000000 5.752783 5.484490 2.939051 9.360063 2.833170 8.638136 5.166451 5.222911 3.854913 6.180368 5.878090 7.406653 4.326358 5.708368 2.553055 7.512537 8.109985 3.907819 1.514641 2.550176 8.229402 5.071937 0.000000 6.606037 3.336552 6.196930 4.084073 9.840565 2.441131 10.350015 4.892716 6.004920 5.369491 3.405529 2.611675 6.883204 5.397443 6.612045 5.030083 3.830968 8.146533 7.892735 8.555778 1.513296 9.222118 8.776091 0.000000 2.896918 6.814140 6.698850 7.394423 4.365745 7.602728 2.415822 5.202016 4.513001 4.284317 6.297387 7.051232 3.116549 6.140512 5.349559 5.029427 6.457265 2.610873 5.134409 3.928967 7.893227 1.510518 6.469307 9.273092 0.000000 4.986641 2.973184 4.984903 2.710919 8.659611 3.291113 9.061629 3.056826 4.480781 3.603498 2.154128 1.108124 5.369315 3.047646 5.298836 3.339284 2.169553 6.759906 6.689353 7.294211 2.180326 7.858310 7.742497 2.637514 7.869392 0.000000 3.338068 4.432346 3.727669 4.975934 6.165854 6.291334 6.546698 2.198334 2.746281 2.803411 3.500969 4.083458 3.316104 1.103417 3.496608 3.609458 4.039540 4.418828 4.551741 4.914613 5.617510 5.474899 5.699691 6.461942 5.723240 4.054469 0.000000 3.992016 3.849367 4.261859 3.625220 7.507960 5.154946 7.864348 2.222014 3.505964 2.853631 2.762216 2.756845 4.286609 1.103171 4.366573 3.096502 2.853494 5.613737 5.668775 6.170901 4.307718 6.691890 6.790553 5.019970 6.766283 2.439947 1.786407 0.000000 4.317806 3.446561 2.680648 5.191540 6.536589 5.895721 7.430339 2.193626 2.831552 3.510149 2.824035 3.593927 3.988130 1.102695 3.121895 4.287193 4.220771 5.116518 4.429944 5.249931 4.986937 6.421145 5.309454 5.472780 6.895014 3.325378 1.792058 1.802560 0.000000 2.763884 5.042887 6.588610 2.705265 7.702393 4.181861 6.878675 3.567962 4.491867 2.161558 3.978606 3.559090 4.120707 4.243712 5.901438 1.092695 2.211620 5.268202 6.799679 6.519919 4.380333 5.594358 8.280827 5.831453 4.836648 4.296476 4.387678 4.018039 5.289940 0.000000 6.246329 5.229788 2.959533 9.505329 3.612679 8.446848 5.908586 5.479669 4.223985 6.531820 5.846214 7.386435 4.858764 6.066290 2.890632 7.807361 8.261320 4.581037 2.188305 3.301910 8.033992 5.779636 1.108835 8.440909 7.137999 7.721129 6.245038 7.098422 5.580968 8.631195 0.000000 6.236084 6.407319 4.015979 10.181011 2.321205 9.424705 4.794658 6.064092 4.612093 6.857662 6.787912 8.313910 4.803922 6.613088 3.449007 8.203905 8.923428 4.067144 2.148176 2.609637 9.111997 4.978744 1.100307 9.727010 6.460149 8.716711 6.503321 7.707320 6.298774 8.884183 1.778378 0.000000 6.236459 5.906987 2.965509 9.638723 3.570685 9.175046 5.856198 5.489805 4.247646 6.563971 6.216625 7.699691 4.851931 5.670443 2.911790 7.888648 8.419621 4.552560 2.188895 3.276764 8.638656 5.738214 1.108507 9.104072 7.100914 7.889667 5.588405 6.744198 5.135306 8.697714 1.797261 1.779274 0.000000 5.564923 3.872445 0.990655 7.943160 4.834599 7.290809 6.732983 4.036469 3.236099 5.406777 4.329180 5.772690 4.390214 4.247624 1.978270 6.580073 6.766882 4.754541 2.520016 3.928954 6.606633 6.193481 2.443103 6.885973 7.296272 5.866107 4.602391 5.199448 3.534657 7.547832 2.285429 3.540578 2.354152 0.000000 6.609767 2.800410 5.434126 4.769988 9.358821 3.158213 10.121139 4.660055 5.623214 5.429228 3.153237 2.827518 6.658177 5.116260 6.016368 5.358822 4.291837 7.866744 7.289569 8.097055 2.150258 9.053918 8.035302 1.106444 9.283324 2.738178 6.213397 4.898280 4.986532 6.278087 7.632785 9.018678 8.317040 6.036155 0.000000 7.101648 4.105179 6.715031 3.924035 10.561615 3.150018 11.043763 5.306881 6.562941 5.771221 3.951139 2.890868 7.466675 5.523888 7.207226 5.298378 3.934716 8.793814 8.552119 9.240754 2.159770 9.874826 9.444038 1.106963 9.866456 2.539403 6.570285 4.954548 5.595046 6.072419 9.166015 10.432141 9.671696 7.431190 1.786032 0.000000 7.334519 4.039087 7.010581 4.788750 10.463699 2.593619 10.938091 5.795936 6.812347 6.172869 4.278914 3.553214 7.620437 6.432311 7.390306 5.782791 4.635681 8.822437 8.599009 9.225782 2.160255 9.841518 9.444997 1.100406 9.866154 3.709723 7.487805 6.086950 6.514895 6.487336 9.027024 10.358012 9.847657 7.640479 1.804693 1.803530 0.000000 4.869493 7.090392 5.667416 9.619646 1.056273 9.192442 1.503473 6.040124 4.623711 6.051464 7.079420 8.384235 3.803819 6.869789 4.395200 7.278768 8.434701 2.404719 3.257107 1.953271 9.222412 2.226804 3.878857 10.272490 3.678029 9.053068 6.498490 7.865223 7.096647 7.571708 4.638927 3.360478 4.588972 5.763351 9.887840 10.994071 10.876195 0.000000 2.617367 6.850175 6.681359 6.919839 4.886747 7.590948 3.157477 4.928795 4.441465 3.925557 6.158925 6.787835 3.106736 5.644768 5.402181 4.593706 6.049864 2.925713 5.366566 4.296005 7.782569 2.169194 6.754421 9.172809 1.104237 7.514729 5.104610 6.189776 6.477686 4.350830 7.491033 6.850305 7.244614 7.355723 9.217165 9.655014 9.849031 4.299195 0.000000 2.623274 6.318726 6.701200 6.770990 4.874792 6.742275 3.153950 4.942398 4.429456 3.886815 5.825051 6.475486 3.101285 6.065690 5.401120 4.474925 5.864467 2.921992 5.360697 4.285738 7.157156 2.167020 6.751479 8.571666 1.104501 7.384017 5.826952 6.602639 6.863299 4.228083 7.278890 6.836302 7.462866 7.354757 8.660827 9.205432 9.087095 4.289256 1.766254 0.000000 3.982029 7.869318 7.703280 8.336013 4.817290 8.535296 2.485023 6.302155 5.579487 5.354504 7.381253 8.108846 4.184377 7.216234 6.333158 6.014724 7.457355 3.497014 5.968954 4.659254 8.900941 2.135443 7.204009 10.299563 1.100162 8.943139 6.749944 7.831127 7.968361 5.706785 7.896491 7.053400 7.852712 8.246539 10.333652 10.905662 10.853795 3.953293 1.804669 1.804163 0.000000 0.3968679 0.1462933 0.1210167 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= 270 270 270 270 270 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14248 LenP2D= 45099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.33D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 270 270 270 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1219.95658754286 -1220.10254358665 -0.145956043790 -1220.21475914762 -0.112215560967 -1218.07245147531 2.142307672313 -1219.99886741019 -1.926415934888 -1220.32743605336 -0.328568643164 -1220.47859299120 -0.151156937838 -1220.52540288981 -0.046809898614 -1220.52905373621 -0.003650846403 -1220.52976098966 -0.000707253448 -1220.52983238386 -0.000071394200 -1220.52984480990 -0.000012426040 -1220.52972068756 0.000124122346 -1220.52971988227 0.000000805288 -1220.52972132323 -0.000001440962 -1220.52972151299 -0.000000189762 -1220.52972158169 -0.000000068696 -1220.52972158433 -0.000000002641 -1220.52972158451 -0.000000000181 -1220.52972158464 -0.000000000136 -1220.52972158466 -0.000000000015 -1220.52972158 21 1.216745964904e+03 -7.389602891332e+03 2.684371700578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.70702581e-01 -1.67087352e+00 1.22345181e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006939146 0.025044577 0.005663051 0.004854541 -0.022063444 -0.022510380 -0.025319030 -0.002650892 0.010744231 -0.043324265 0.019385330 0.001865483 0.003603253 -0.035039589 -0.004715693 -0.000611772 0.022288539 -0.029383980 0.045805094 -0.002152468 -0.001573960 0.007330444 0.010339622 -0.000719441 -0.013169601 0.006094845 0.000808280 0.004108381 -0.002251957 -0.002898639 -0.011607939 0.002465478 0.011001396 0.013117587 0.004743889 0.018488113 -0.001330522 -0.035104247 -0.002309142 -0.007876158 -0.005257461 0.014533643 0.011521972 0.008685160 -0.002800328 -0.018203126 -0.002647866 -0.001989491 0.038792439 0.008617490 0.004071952 -0.003071471 0.028821889 -0.001895451 0.028596339 -0.005165243 -0.007747036 -0.000508738 -0.015143982 0.004568568 -0.013818116 -0.022153124 0.001281674 -0.027138417 0.023408397 -0.005644310 0.001894331 -0.003881927 -0.001906648 -0.002312559 0.000539963 -0.005176799 0.004579272 -0.006192716 -0.005971450 -0.001625789 -0.004462389 0.007113136 0.004023354 0.002999204 -0.000347737 -0.005458449 0.003931275 0.001505688 0.001945068 -0.005612363 -0.001734121 -0.001555007 0.006761359 0.000331167 -0.002921711 -0.008136844 -0.004786157 0.002692378 0.004446798 -0.000392515 0.001469810 -0.007705222 0.006524651 0.009898974 -0.015719903 -0.002664547 0.004838686 -0.006629640 0.004247268 -0.004073056 -0.002281996 0.008504012 -0.002855589 -0.000463248 -0.003900956 0.013280972 0.024253120 0.004146201 -0.006000836 0.004050732 0.003320848 -0.009008562 0.000328990 0.001196695 0.006376964 0.003509863 0.001152722 0.045805094 0.012914806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1220.57164267535 -1220.57169822685 -0.000055551501 -1220.57169751281 0.000000714042 -1220.57169867072 -0.000001157914 -1220.57169893572 -0.000000264998 -1220.57169898232 -0.000000046598 -1220.57169898723 -0.000000004916 -1220.57169898744 -0.000000000200 -1220.57169898737 0.000000000062 -1220.57169898739 -0.000000000020 -1220.57169899 10 1.215041395250e+03 -7.317510528997e+03 2.649461207383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13238 0.85923 0.95345 0.91660 1.00526 1.16439 1.24821 0.20414 0.32495 0.44192 1.13256 0.85908 0.98236 0.86259 1.33274 1.01970 1.00910 0.41419 0.24942 0.27891 1.13229 0.85944 0.94836 0.89870 1.20200 0.99049 1.26755 0.40145 0.20263 0.49003 1.13256 0.85910 0.97998 0.86419 1.12906 1.26550 0.96396 0.27553 0.38041 0.34150 1.13230 0.85942 0.94663 0.89932 1.03202 1.21071 1.21206 0.26596 0.36890 0.46722 1.13256 0.85910 0.98221 0.85768 1.13576 1.11920 1.10650 0.38757 0.31643 0.27241 1.13248 0.85925 0.96239 0.89662 1.04066 1.30502 1.03840 0.23491 0.45566 0.39904 1.17428 0.81368 0.71530 0.68040 0.87638 0.85898 0.88334 -0.01952 0.02238 0.06244 1.17416 0.81382 0.73677 0.40346 0.88232 0.90941 0.87123 -0.10655 -0.03810 0.21350 1.17453 0.81377 0.77830 0.30319 0.81381 0.89550 0.78971 -0.08100 -0.08449 0.15622 1.17469 0.81367 0.79001 0.39895 0.89908 0.78110 0.75135 0.02304 0.10481 0.10326 1.17428 0.81386 0.72014 0.70447 0.87398 0.87911 0.90355 0.11674 0.10348 0.13195 1.17442 0.81357 0.76496 0.42474 0.89708 0.79941 0.84212 -0.05425 0.10461 0.19240 1.17425 0.81418 0.72461 0.73780 0.93797 0.94962 0.81538 0.21910 0.23464 0.11096 1.17443 0.81370 0.76804 0.41164 0.91235 0.81919 0.80039 0.05501 0.08257 0.16138 1.17427 0.81405 0.74063 0.60400 0.88950 0.94854 0.81776 0.15403 0.16674 0.24274 1.17462 0.81385 0.78896 0.36009 0.88140 0.87623 0.70405 0.04363 0.00429 0.17282 1.17415 0.81395 0.73333 0.48324 0.89035 0.89507 0.88288 -0.14733 -0.05478 0.24413 1.17424 0.81396 0.73890 0.40393 0.88363 0.89574 0.84992 -0.14062 -0.04379 0.22324 1.17447 0.81375 0.77012 0.40021 0.79255 0.94299 0.78022 0.03889 0.14719 0.16853 1.17472 0.81379 0.79688 0.35418 0.77416 0.82773 0.81688 0.11018 0.05517 0.05463 1.17464 0.81377 0.79088 0.33386 0.82675 0.94107 0.68394 0.07267 -0.00289 0.15743 1.17415 0.81433 0.71651 0.75568 0.93975 0.87873 0.92493 0.27318 0.19030 0.21348 1.17420 0.81426 0.72893 0.71444 0.90743 0.88692 0.94709 0.18156 0.17672 0.25232 1.17417 0.81425 0.72767 0.71555 0.94530 0.86813 0.93397 0.20274 0.15881 0.21310 0.50221 0.21873 0.50804 0.24955 0.51206 0.24552 0.50655 0.22936 0.50349 0.21104 0.50660 0.26143 0.50281 0.18767 0.50672 0.26026 0.47847 0.13649 0.50139 0.23189 0.50244 0.25389 0.50542 0.23344 0.43048 0.18381 0.50253 0.24599 0.50181 0.24189 0.50553 0.23889 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.250522 -0.140668 -0.392919 -0.191792 -0.394527 -0.169427 -0.324415 -0.067667 0.139985 0.440456 0.160026 -0.421556 0.040948 -0.718506 0.001300 -0.552267 0.180058 0.085004 0.200859 -0.028918 0.221684 0.207868 -0.881045 -0.783871 -0.753697 0.279059 0.242413 0.242421 0.264091 0.285469 0.231975 0.309516 0.233018 0.385048 0.266726 0.243669 0.261138 0.385715 0.251474 0.256301 0.255575 0.00000 5.16377511e-01 -1.48740673e+00 1.59890621e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3125 -3.7806 4.0640 5.7037 -170.8601 -131.9583 -148.9103 9.5398 -1.5296 -3.8944 -20.2839 18.6179 1.6660 9.5398 -1.5296 -3.8944 -65.4373 -14.2032 29.6514 50.3176 -113.3074 41.3415 14.6695 1.1944 5.1195 5.4932 -8727.4821 -2340.6115 -879.1757 351.7086 293.4097 -68.3848 7.8859 118.4692 65.1745 -1825.8372 -1595.6972 -596.9273 30.5861 101.9281 34.3991 0 -1220.571699 5.04E-9 6.595E-5 -15.0805532,13.8419579,1.2385953,7.0925841,-1.1372121,-2.8953805 C01 [X(C18H16O7)] 0.5163775 -1.4874067 1.5989062 @ 0.000023997 0.000194141 -0.000036408 0.000005782 0.000008143 -0.000051623 -0.000022697 0.000017059 0.000023726 -0.000096373 0.000052287 0.000036891 0.000060773 0.000253246 -0.000061269 0.000020322 -0.000019225 0.000010723 0.000044952 0.000073349 0.000025478 0.000024148 0.000057589 -0.000127096 -0.000038040 -0.000040384 -0.000009931 0.000123025 -0.000044882 0.000002481 -0.000071359 -0.000101620 0.000132474 0.000096826 0.000071057 0.000048842 0.000036829 -0.000055904 -0.000032341 -0.000024106 -0.000060773 0.000090393 0.000024448 -0.000048585 -0.000036883 -0.000049953 0.000018477 -0.000001043 0.000117089 -0.000058154 -0.000039347 0.000000074 0.000070747 0.000027307 0.000047850 -0.000053176 -0.000023747 0.000057519 0.000065931 0.000130862 -0.000070077 0.000055461 -0.000081890 0.000045143 -0.000027310 -0.000017239 -0.000002986 -0.000003822 0.000017615 0.000034111 -0.000013656 0.000015053 -0.000104923 -0.000041285 -0.000092918 -0.000014254 -0.000023908 0.000001970 0.000020890 0.000022790 -0.000030383 -0.000046064 0.000016036 -0.000026395 0.000003466 -0.000017634 -0.000014442 0.000002238 0.000022222 0.000004631 -0.000015972 -0.000032244 -0.000016220 -0.000009651 0.000027723 -0.000005491 -0.000014429 -0.000009310 0.000012314 0.000033409 0.000013332 -0.000000167 0.000008069 -0.000007657 0.000002126 -0.000012289 0.000004461 0.000012225 -0.000020365 -0.000003494 -0.000032485 -0.000163768 -0.000361146 -0.000008713 -0.000052444 -0.000013565 0.000078854 -0.000046301 -0.000003099 0.000040442 0.000045090 -0.000003216 0.000031623 328.1883999999998 AuxInfo=1/0/N:23,24,25,14,16,19,21,22,17,10,12,18,9,20,15,13,11,8,6,7,4,5,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1,24.1/rA:41OO1OO1OO1O1CC3C3C3CC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s2s8;s11;s1s9;s8;s3s9;s10;s4s12s16;s13;s15;s5s18s19;s6s12;s7s18;s19;s21;s22;s12;s14;s14;s14;s16;s23;s23;s23;s3;s24;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000122718 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H16O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.1883999999998 0 1 AuxInfo=1/0/N:23,24,25,14,16,19,21,22,17,10,12,18,9,20,15,13,11,8,6,7,4,5,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1,24.1/rA:41OO1OO1OO1O1CC3C3C3CC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s2s8;s11;s1s9;s8;s3s9;s10;s4s12s16;s13;s15;s5s18s19;s6s12;s7s18;s19;s21;s22;s12;s14;s14;s14;s16;s23;s23;s23;s3;s24;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6741.inp" -scrdir="/scratch/" chk=000122718-Freq.chk nprocshared=12 mem=21GB #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 000122718 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000367 0.000069 0.049477 0.010311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.940969e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2232.4362906605 282 664 282 90 90 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.1883999999998 AuxInfo=1/0/N:23,24,25,14,16,19,21,22,17,10,12,18,9,20,15,13,11,8,6,7,4,5,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1,24.1/rA:41OO1OO1OO1O1CC3C3C3CC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s2s8;s11;s1s9;s8;s3s9;s10;s4s12s16;s13;s15;s5s18s19;s6s12;s7s18;s19;s21;s22;s12;s14;s14;s14;s16;s23;s23;s23;s3;s24;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.314366 0.000000 4.721967 3.146811 0.000000 4.841760 4.828405 6.977002 0.000000 4.951660 6.565193 4.849212 9.517744 0.000000 5.259659 3.446084 6.492233 3.235016 8.988717 0.000000 4.375690 7.386323 6.443914 9.194759 2.477978 8.977244 0.000000 2.421982 2.472230 3.055508 4.166046 5.688218 4.426500 6.089617 0.000000 2.335947 2.973278 2.392361 5.587408 4.195487 5.434339 4.875760 1.514863 0.000000 1.409580 3.467810 4.457063 3.589464 5.963544 4.232536 5.721995 1.529901 2.347173 0.000000 3.547212 1.250066 3.425814 3.784104 6.662937 3.225428 7.188941 1.552853 2.624759 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6.170900 4.307718 6.691890 6.790552 5.019971 6.766283 2.439947 1.786407 0.000000 4.317806 3.446562 2.680648 5.191540 6.536589 5.895721 7.430339 2.193626 2.831551 3.510149 2.824035 3.593928 3.988130 1.102695 3.121895 4.287193 4.220772 5.116517 4.429944 5.249931 4.986937 6.421145 5.309453 5.472781 6.895014 3.325378 1.792058 1.802559 0.000000 2.763885 5.042887 6.588610 2.705264 7.702393 4.181860 6.878675 3.567962 4.491867 2.161558 3.978606 3.559090 4.120707 4.243712 5.901438 1.092695 2.211619 5.268202 6.799679 6.519919 4.380332 5.594358 8.280827 5.831453 4.836648 4.296476 4.387678 4.018039 5.289940 0.000000 6.246329 5.229788 2.959533 9.505329 3.612679 8.446849 5.908586 5.479669 4.223985 6.531820 5.846215 7.386436 4.858764 6.066290 2.890633 7.807362 8.261321 4.581037 2.188306 3.301910 8.033992 5.779637 1.108835 8.440910 7.137999 7.721129 6.245039 7.098422 5.580968 8.631195 0.000000 6.236083 6.407319 4.015979 10.181010 2.321205 9.424704 4.794658 6.064091 4.612092 6.857662 6.787912 8.313909 4.803922 6.613087 3.449007 8.203904 8.923428 4.067144 2.148175 2.609636 9.111997 4.978743 1.100307 9.727010 6.460149 8.716711 6.503320 7.707319 6.298773 8.884183 1.778378 0.000000 6.236459 5.906987 2.965509 9.638723 3.570685 9.175046 5.856198 5.489805 4.247646 6.563971 6.216625 7.699691 4.851931 5.670443 2.911790 7.888648 8.419621 4.552560 2.188896 3.276764 8.638656 5.738214 1.108507 9.104072 7.100914 7.889667 5.588405 6.744198 5.135305 8.697714 1.797261 1.779274 0.000000 5.564923 3.872445 0.990655 7.943160 4.834598 7.290809 6.732983 4.036469 3.236099 5.406776 4.329180 5.772691 4.390214 4.247624 1.978270 6.580073 6.766882 4.754541 2.520016 3.928954 6.606633 6.193481 2.443103 6.885973 7.296272 5.866106 4.602391 5.199448 3.534656 7.547832 2.285430 3.540578 2.354152 0.000000 6.609767 2.800410 5.434126 4.769988 9.358821 3.158213 10.121139 4.660055 5.623215 5.429227 3.153237 2.827518 6.658177 5.116260 6.016368 5.358822 4.291837 7.866743 7.289569 8.097055 2.150258 9.053918 8.035301 1.106444 9.283323 2.738178 6.213397 4.898280 4.986533 6.278086 7.632786 9.018677 8.317041 6.036155 0.000000 7.101648 4.105180 6.715032 3.924035 10.561615 3.150018 11.043763 5.306881 6.562941 5.771220 3.951139 2.890868 7.466675 5.523889 7.207226 5.298378 3.934716 8.793814 8.552119 9.240754 2.159770 9.874826 9.444038 1.106963 9.866455 2.539403 6.570285 4.954548 5.595046 6.072419 9.166016 10.432141 9.671696 7.431190 1.786033 0.000000 7.334519 4.039087 7.010580 4.788750 10.463699 2.593619 10.938091 5.795935 6.812347 6.172868 4.278913 3.553214 7.620437 6.432311 7.390306 5.782791 4.635681 8.822436 8.599010 9.225781 2.160256 9.841517 9.444996 1.100406 9.866153 3.709723 7.487805 6.086950 6.514895 6.487336 9.027024 10.358012 9.847657 7.640478 1.804692 1.803530 0.000000 4.869493 7.090391 5.667416 9.619646 1.056272 9.192442 1.503473 6.040124 4.623712 6.051465 7.079420 8.384236 3.803820 6.869789 4.395200 7.278769 8.434702 2.404719 3.257106 1.953272 9.222413 2.226805 3.878857 10.272491 3.678030 9.053068 6.498490 7.865223 7.096647 7.571709 4.638927 3.360478 4.588972 5.763351 9.887840 10.994071 10.876195 0.000000 2.617367 6.850175 6.681359 6.919838 4.886747 7.590948 3.157478 4.928795 4.441466 3.925558 6.158925 6.787835 3.106736 5.644768 5.402181 4.593705 6.049864 2.925714 5.366566 4.296006 7.782569 2.169195 6.754421 9.172810 1.104237 7.514728 5.104610 6.189776 6.477686 4.350830 7.491033 6.850306 7.244615 7.355723 9.217165 9.655014 9.849031 4.299196 0.000000 2.623274 6.318725 6.701199 6.770989 4.874791 6.742275 3.153950 4.942398 4.429456 3.886815 5.825050 6.475486 3.101285 6.065689 5.401119 4.474925 5.864467 2.921992 5.360696 4.285738 7.157155 2.167020 6.751479 8.571667 1.104501 7.384016 5.826952 6.602639 6.863299 4.228083 7.278890 6.836302 7.462866 7.354756 8.660826 9.205432 9.087095 4.289256 1.766254 0.000000 3.982029 7.869317 7.703280 8.336012 4.817291 8.535296 2.485024 6.302155 5.579487 5.354504 7.381253 8.108845 4.184377 7.216234 6.333158 6.014723 7.457355 3.497014 5.968953 4.659255 8.900941 2.135444 7.204009 10.299563 1.100162 8.943138 6.749944 7.831127 7.968361 5.706785 7.896491 7.053400 7.852713 8.246539 10.333652 10.905662 10.853795 3.953294 1.804669 1.804162 0.000000 C18H16O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.1883999999998 AuxInfo=1/0/N:23,24,25,14,16,19,21,22,17,10,12,18,9,20,15,13,11,8,6,7,4,5,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1,24.1/rA:41OO1OO1OO1O1CC3C3C3CC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s2s8;s11;s1s9;s8;s3s9;s10;s4s12s16;s13;s15;s5s18s19;s6s12;s7s18;s19;s21;s22;s12;s14;s14;s14;s16;s23;s23;s23;s3;s24;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3968680 0.1462933 0.1210167 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= 16653 NPrTT= 86478 LenC2= 14248 LenP2D= 45099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.33D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 270 270 270 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1220.00883325940 -1220.11483767233 -0.106004412936 -1220.19420822017 -0.079370547835 -1217.46134978650 2.732858433672 -1219.86523605959 -2.403886273095 -1220.42155264932 -0.556316589732 -1220.40419932632 0.017353323005 -1220.52834075715 -0.124141430830 -1220.56614647227 -0.037805715125 -1220.57099497326 -0.004848500987 -1220.57163005906 -0.000635085797 -1220.57175338741 -0.000123328347 -1220.57176355618 -0.000010168774 -1220.57171877983 0.000044776350 -1220.57171617731 0.000002602516 -1220.57171984215 -0.000003664837 -1220.57171979591 0.000000046240 -1220.57171989621 -0.000000100295 -1220.57171990474 -0.000000008536 -1220.57171990604 -0.000000001296 -1220.57171990606 -0.000000000023 -1220.57171990613 -0.000000000068 -1220.57171990608 0.000000000048 -1220.57171991 23 1.215041342012e+03 -7.317510657868e+03 2.649461305290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807739852. IVT= 262744 IEndB= 262744 NGot= 2818572288 MDV= 2022164889 LenX= 2022164889 LenY= 2022084924 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489374. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 8.54D+02 1.15D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 3.85D+02 3.35D+00. 123 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 8.61D-01 7.09D-02. 123 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 7.21D-04 1.32D-03. 104 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 1.42D-07 2.18D-05. 18 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 1.70D-11 2.86D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 6.24D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 617 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.128 -5.632 242.675 19.037 3.773 138.135 625.139 -9.961 509.982 78.300 13.907 254.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4554.700S 2017-08-27T13:15:06.000+02:00 -18.85838 -18.82642 -18.79324 -18.78929 -18.78204 -18.77272 -18.76784 -10.02962 -10.01737 -10.01421 -10.01230 -10.01135 -10.00756 -10.00621 -10.00178 -9.97851 -9.94869 -9.94847 -9.94395 -9.93954 -9.93403 -9.92691 -9.91546 -9.90960 -9.90858 -1.04570 -1.00802 -0.99343 -0.99313 -0.97285 -0.96130 -0.95800 -0.81838 -0.80625 -0.75102 -0.74299 -0.72530 -0.70207 -0.68227 -0.67741 -0.65486 -0.64002 -0.61233 -0.59521 -0.57108 -0.55172 -0.53334 -0.52693 -0.51166 -0.49664 -0.47605 -0.47473 -0.46459 -0.45800 -0.44655 -0.43585 -0.43175 -0.41969 -0.41130 -0.41105 -0.40712 -0.40381 -0.39457 -0.39266 -0.38942 -0.38407 -0.37983 -0.37407 -0.36890 -0.36619 -0.36440 -0.36276 -0.36101 -0.35592 -0.35073 -0.34647 -0.33784 -0.33424 -0.32590 -0.32522 -0.32088 -0.31809 -0.29837 -0.25403 -0.23836 -0.23472 -0.23127 -0.21890 -0.21605 -0.21086 -0.11837 -0.10927 -0.09362 -0.07934 -0.05018 -0.02645 -0.00960 0.00477 0.02601 0.06088 0.06810 0.07790 0.07993 0.09074 0.09132 0.10206 0.10567 0.11048 0.11601 0.11668 0.12263 0.12645 0.13124 0.13719 0.14118 0.14225 0.14934 0.15316 0.16018 0.16468 0.16884 0.16924 0.17024 0.17695 0.17965 0.19321 0.19918 0.20156 0.21052 0.21897 0.22272 0.22496 0.23270 0.23801 0.24567 0.24782 0.25512 0.25940 0.26455 0.27142 0.27670 0.28125 0.28378 0.29042 0.29617 0.30878 0.30988 0.31674 0.32321 0.32938 0.33392 0.33972 0.34591 0.34950 0.35488 0.36181 0.36811 0.38258 0.38651 0.39486 0.39600 0.39861 0.40215 0.41317 0.41677 0.42372 0.42963 0.44174 0.44557 0.45143 0.45541 0.46249 0.47549 0.48324 0.48771 0.49297 0.49766 0.50938 0.51413 0.52433 0.53475 0.54017 0.54566 0.54884 0.55748 0.56880 0.57569 0.58242 0.59720 0.61134 0.63680 0.65775 0.66305 0.68635 0.69845 0.70774 0.71932 0.72728 0.73588 0.75060 0.76795 0.77665 0.78002 0.80189 0.81683 0.83084 0.83983 0.85354 0.86230 0.86675 0.87551 0.88951 0.89573 0.90065 0.91553 0.92192 0.94231 0.94875 0.95433 0.96359 0.96835 0.98206 0.99187 1.02105 1.02324 1.04354 1.05172 1.05683 1.06444 1.07252 1.08118 1.09185 1.10200 1.11022 1.12099 1.12357 1.13456 1.15611 1.17151 1.18845 1.20512 1.20828 1.21873 1.26847 1.29122 1.30891 1.31793 1.35827 1.38370 1.39852 1.63778 1.65091 1.69909 1.71193 1.71854 1.77668 1.79874 22.26010 22.39881 22.44905 22.49297 22.50512 22.51896 22.55853 22.58191 22.59872 22.60825 22.61291 22.62014 22.64625 22.67058 22.68348 22.71029 22.73596 22.81125 41.48778 41.50436 41.51399 41.52013 41.53941 41.54748 41.55407 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.250549 -0.140717 -0.392901 -0.191790 -0.394493 -0.169392 -0.324389 -0.068033 0.139997 0.440490 0.160349 -0.421785 0.041234 -0.718350 0.001112 -0.552269 0.180030 0.085078 0.200914 -0.029018 0.221691 0.207785 -0.881054 -0.783874 -0.753721 0.279132 0.242413 0.242411 0.264081 0.285461 0.231974 0.309510 0.233018 0.385037 0.266726 0.243671 0.261151 0.385713 0.251478 0.256300 0.255580 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O O C C C C C C C C C C C C C C C C C C -0.250549 -0.140717 -0.007864 -0.191790 -0.008780 -0.169392 -0.324389 -0.068033 0.139997 0.440490 0.160349 -0.142653 0.041234 0.030554 0.001112 -0.266808 0.180030 0.085078 0.200914 -0.029018 0.221691 0.207785 -0.106551 -0.012327 0.009636 0.00000 -4.46556368e-01 1.60164836e+00 1.50637335e+00 3.14127705e+02 -5.63169186e+00 2.42674884e+02 1.90372508e+01 3.77263723e+00 1.38135478e+02 -7.4965 -2.6781 -0.0005 -0.0003 0.0003 6.5422 22.6940 36.6322 44.9014 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6871 36.6146 44.8973 58.6738 76.4545 88.1925 111.2869 123.7903 135.4811 142.5563 146.0707 148.0654 157.0010 168.7357 199.9434 207.5116 214.6577 235.8540 241.2403 256.4805 271.3351 291.9910 297.3267 316.2991 337.3944 369.5080 374.4163 380.2615 395.2746 424.6818 426.2408 461.4460 481.1125 503.2494 511.6905 540.3315 550.0892 566.2162 586.2691 591.0412 626.0985 637.5638 643.5530 667.1672 684.8298 700.7577 730.2562 770.7897 816.7522 835.9804 842.7830 861.6914 886.6938 886.8843 911.8228 963.9001 969.5986 997.2156 1015.2548 1021.7956 1024.8551 1031.3796 1034.6763 1045.8734 1047.5136 1093.2547 1104.8679 1136.6802 1141.0768 1153.3585 1185.5098 1191.2027 1198.9201 1229.2448 1252.3743 1290.3776 1296.8165 1346.7461 1361.6075 1365.9288 1383.1706 1388.1206 1394.4143 1406.4557 1418.8128 1433.3557 1440.9509 1450.9899 1452.8144 1458.5515 1466.4465 1478.1657 1484.8658 1491.0616 1565.9995 1575.3896 1615.4726 1628.7829 1640.6212 1660.1856 1673.7886 2496.0194 2958.1454 2980.1992 2996.2653 3000.7996 3007.1015 3026.8311 3065.6671 3084.4844 3098.6250 3109.6324 3110.7138 3126.9250 3132.4262 3183.1595 3562.0289 5.8509 4.4351 5.0682 7.9177 4.5723 6.1231 1.4415 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