Gaussian 09 GINC-KIMIK2028 CBGUSER 000280285 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.0723219999998 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)/CRV:9.3,10.3,13.1,14.1,19.4,20.4/rA:46P4P4OOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s10s11;s3;s4;s5;s6;s13;s14;s15;s16;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1256.inp" -scrdir="/scratch/" chk=000280285.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280285 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 31 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1 1 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 2 2 3 4 5 6 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 7 9 5 6 8 10 13 14 15 16 11 21 22 12 23 24 12 25 26 17 27 28 18 29 30 19 31 32 20 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.6611 1.641 1.481 1.8703 1.6611 1.641 1.481 1.8703 1.4523 1.4601 1.4523 1.4602 1.4839 1.1121 1.1066 1.4839 1.1066 1.1121 1.3403 1.0959 1.0959 1.5183 1.1086 1.1092 1.5148 1.1043 1.1057 1.5183 1.1092 1.1086 1.5148 1.1043 1.1057 1.0964 1.1005 1.0975 1.1017 1.0921 1.1106 1.0964 1.1005 1.0975 1.1017 1.0921 1.1106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 1 1 1 11 11 21 2 2 2 12 12 23 9 9 12 10 10 11 3 3 3 17 17 27 4 4 4 18 18 29 5 5 5 19 19 31 6 6 6 20 20 33 13 13 13 35 35 36 14 14 14 38 38 39 15 15 15 41 41 42 16 16 16 44 44 45 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 4 7 9 7 9 9 6 8 10 8 10 10 13 14 15 16 11 21 22 21 22 22 12 23 24 23 24 24 12 25 25 11 26 26 17 27 28 27 28 28 18 29 30 29 30 30 19 31 32 31 32 32 20 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 104.531 116.2005 98.091 109.3621 110.1907 117.3841 104.5329 116.2022 98.0946 109.3646 110.1824 117.3826 115.8276 120.3773 115.8267 120.3689 105.3472 109.1476 111.5875 111.6101 114.2881 104.8932 105.3474 111.5857 109.1486 114.2883 111.6093 104.8944 123.2528 115.3763 121.3704 123.2531 115.3761 121.3703 110.6711 110.5484 101.17 112.5463 111.9591 109.3836 103.3833 110.5566 107.3657 111.7556 113.0472 110.4256 110.671 101.1694 110.5481 111.9593 112.5461 109.3845 103.3801 110.5491 107.3743 111.7554 113.0478 110.4271 111.102 112.5544 111.3459 107.0433 107.7138 106.8124 112.5407 113.0816 109.8397 108.6529 105.3107 106.9832 111.1017 112.5553 111.3464 107.0421 107.7128 106.8133 112.5373 113.0824 109.8401 108.6546 105.3089 106.9857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 9 3 7 9 3 3 3 4 4 4 7 7 7 6 8 10 5 8 10 5 5 5 6 6 6 8 8 8 1 1 1 1 1 1 2 2 2 2 2 2 1 1 21 21 22 22 2 2 23 23 24 24 9 9 25 25 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 13 13 14 14 14 11 21 22 11 21 22 11 21 22 15 15 15 16 16 16 12 23 24 12 23 24 12 23 24 17 27 28 18 29 30 19 31 32 20 33 34 12 25 12 25 12 25 11 26 11 26 11 26 10 26 10 26 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -82.699 37.9151 163.9112 -59.1935 175.7397 45.2979 169.3584 -70.6702 44.7959 60.5564 -179.4722 -64.0061 -65.4809 54.4904 169.9565 -82.7437 37.876 163.8737 -59.1114 175.8173 45.3818 169.2974 44.7356 -70.7315 60.4941 -64.0677 -179.5348 -65.538 169.9001 54.433 82.7156 -42.6707 -158.4753 -163.2154 -43.4712 77.0461 82.7183 -158.4727 -42.6674 -163.3031 -43.5646 76.9555 -108.7964 71.4688 132.8725 -46.8624 14.0527 -165.6821 -108.7856 71.4792 14.0615 -165.6737 132.8823 -46.8528 177.2971 -2.9832 -2.9835 176.7362 170.8282 -69.1416 50.7641 -64.92 55.1102 175.0159 58.781 178.8112 -61.2831 135.4939 -100.9127 18.5135 16.5755 140.1689 -100.4049 -108.7439 14.8495 134.2758 170.8131 -69.1576 50.7501 58.7666 178.7959 -61.2964 -64.9356 55.0936 175.0014 135.4665 -100.9398 18.4903 16.559 140.1526 -100.4172 -108.7627 14.831 134.2611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 79102 LenC2= 14348 LenP2D= 43303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.16D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00316 0.00387 0.00508 0.00523 0.00571 0.00771 0.00923 0.00946 0.00998 0.01000 0.01073 0.01782 0.01934 0.02606 0.02782 0.03012 0.03120 0.04777 0.04883 0.04931 0.05000 0.05073 0.05568 0.05573 0.05580 0.05623 0.05627 0.05670 0.05715 0.05719 0.05750 0.05794 0.05795 0.05841 0.05859 0.05878 0.06003 0.06302 0.07739 0.08353 0.08918 0.09031 0.09444 0.10556 0.11045 0.11170 0.11734 0.11985 0.12657 0.13343 0.13368 0.13467 0.13510 0.13874 0.13970 0.15033 0.15846 0.15972 0.15993 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16026 0.16047 0.16099 0.16355 0.16503 0.19610 0.19892 0.20613 0.21338 0.21444 0.21697 0.21719 0.21974 0.21985 0.22062 0.22262 0.24185 0.24261 0.24960 0.25000 0.27174 0.30052 0.30527 0.30897 0.30986 0.31725 0.32383 0.32408 0.32555 0.32579 0.32689 0.32725 0.32749 0.32776 0.32962 0.32995 0.33061 0.33092 0.33219 0.33229 0.33355 0.33497 0.33623 0.33623 0.33651 0.33957 0.33969 0.34078 0.34128 0.34139 0.34195 0.34238 0.34601 0.34808 0.36292 0.37157 0.37686 0.37948 0.40215 0.41018 0.41660 0.44048 0.57595 0.65555 0.83353 1.34005 RFO step: Lambda=-5.25667420D-08. 1 2 0.00075737 0.00000056 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.29697 3.28818 3.00712 3.57327 3.29698 3.28820 3.00711 3.57328 2.82244 2.82362 2.82243 2.82367 2.84541 2.08759 2.08298 2.84541 2.08298 2.08761 2.56780 2.07839 2.07839 2.89458 2.09124 2.08366 2.88337 2.09413 2.09180 2.89458 2.08366 2.09124 2.88335 2.09411 2.09181 2.09064 2.08655 2.08640 2.09029 2.08576 2.08291 2.09064 2.08655 2.08640 2.09029 2.08577 2.08289 1.86071 2.02016 1.73307 1.92172 1.87296 2.03807 1.86071 2.02010 1.73298 1.92174 1.87306 2.03810 2.06032 2.10395 2.06030 2.10386 1.93747 1.81625 1.88064 1.96103 1.96640 1.89435 1.93760 1.88060 1.81618 1.96640 1.96100 1.89434 2.16338 2.02713 2.09230 2.16338 2.02714 2.09229 1.95221 1.89767 1.80332 1.94322 1.95201 1.90985 1.85964 1.90945 1.89790 1.93025 1.96062 1.90487 1.95214 1.80334 1.89768 1.95204 1.94323 1.90985 1.85965 1.90939 1.89793 1.93026 1.96057 1.90492 1.91488 1.93852 1.93539 1.88657 1.88885 1.89828 1.91423 1.93038 1.92390 1.89501 1.89306 1.90662 1.91491 1.93846 1.93537 1.88660 1.88887 1.89827 1.91421 1.93040 1.92386 1.89503 1.89301 1.90668 -1.62582 0.51797 2.71453 -0.86176 -3.06602 0.98200 2.94848 -1.22140 0.78764 1.01536 3.12866 -1.14548 -1.15053 0.96277 2.97181 -1.62534 0.51843 2.71493 -0.86180 -3.06600 0.98190 2.94769 0.78680 -1.22219 1.01458 -1.14632 3.12788 -1.15144 2.97085 0.96186 1.43727 -0.71580 -2.74352 -3.11158 -1.02441 1.05459 1.43731 -2.74348 -0.71574 -3.11283 -1.02567 1.05336 -2.00424 1.10772 2.25319 -0.91802 0.10679 -3.06443 -2.00520 1.10693 0.10588 -3.06518 2.25225 -0.91881 3.07754 -0.03355 -0.03339 3.13871 3.06779 -1.13071 0.98225 -1.08827 0.99641 3.10937 1.05447 3.13915 -1.03107 -3.13137 -1.04174 1.06862 1.07819 -3.11536 -1.00500 -1.05484 1.03479 -3.13803 3.06797 -1.13051 0.98239 1.05465 3.13935 -1.03093 -1.08812 0.99659 3.10949 -3.13139 -1.04173 1.06870 1.07823 -3.11529 -1.00487 -1.05483 1.03482 -3.13793 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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-0.00049 -0.00045 -0.00045 -0.00032 -0.00032 0.00055 0.00054 0.00053 -0.00044 -0.00033 -0.00037 -0.00033 -0.00022 -0.00026 -0.00045 -0.00034 -0.00038 0.00081 0.00076 0.00078 -0.00043 -0.00044 -0.00039 0.00081 0.00078 0.00076 -0.00046 -0.00046 -0.00042 -0.00004 0.00004 -0.00013 -0.00004 -0.00018 -0.00010 -0.00006 0.00003 -0.00019 -0.00011 -0.00014 -0.00005 0.00032 0.00023 0.00023 0.00014 -0.00017 -0.00016 -0.00018 -0.00014 -0.00013 -0.00015 -0.00004 -0.00003 -0.00005 0.00006 0.00003 0.00006 0.00006 0.00003 0.00006 0.00008 0.00005 0.00008 -0.00017 -0.00016 -0.00018 -0.00004 -0.00003 -0.00005 -0.00014 -0.00013 -0.00015 0.00007 0.00004 0.00006 0.00006 0.00003 0.00005 0.00008 0.00005 0.00007 0.00007 -0.00011 0.00001 0.00012 0.00007 -0.00011 0.00001 0.00011 0.00009 0.00001 0.00009 0.00001 -0.00007 0.00000 0.00001 -0.00007 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00005 -0.00013 0.00015 0.00023 -0.00016 -0.00006 -0.00004 -0.00012 0.00016 0.00021 -0.00018 -0.00005 -0.00014 0.00000 -0.00014 0.00001 -0.00002 -0.00003 -0.00008 0.00004 0.00001 0.00007 -0.00004 -0.00008 -0.00001 0.00000 0.00006 0.00007 0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00016 0.00004 -0.00003 0.00006 0.00007 0.00002 0.00003 -0.00002 0.00001 0.00008 -0.00005 -0.00005 -0.00015 -0.00003 0.00004 0.00007 0.00006 0.00002 0.00002 -0.00002 0.00001 0.00007 -0.00004 -0.00004 0.00010 -0.00008 -0.00005 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00010 -0.00008 -0.00006 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00001 -0.00086 -0.00069 -0.00073 0.00090 0.00095 0.00098 -0.00036 -0.00034 -0.00031 -0.00032 -0.00030 -0.00027 -0.00045 -0.00043 -0.00040 -0.00085 -0.00068 -0.00070 0.00087 0.00091 0.00096 -0.00055 -0.00046 -0.00050 -0.00051 -0.00043 -0.00047 -0.00061 -0.00053 -0.00057 0.00108 0.00109 0.00107 -0.00046 -0.00036 -0.00042 0.00109 0.00107 0.00109 -0.00041 -0.00033 -0.00038 -0.00017 -0.00005 -0.00015 -0.00002 -0.00028 -0.00016 -0.00013 -0.00002 -0.00027 -0.00016 -0.00013 -0.00002 0.00032 0.00021 0.00020 0.00008 -0.00030 -0.00027 -0.00033 -0.00032 -0.00030 -0.00035 -0.00021 -0.00018 -0.00024 -0.00077 -0.00074 -0.00073 -0.00081 -0.00078 -0.00077 -0.00077 -0.00074 -0.00073 -0.00030 -0.00027 -0.00032 -0.00021 -0.00018 -0.00023 -0.00032 -0.00029 -0.00034 -0.00079 -0.00075 -0.00075 -0.00081 -0.00077 -0.00077 -0.00079 -0.00075 -0.00074 3.29704 3.28807 3.00713 3.57339 3.29705 3.28809 3.00712 3.57339 2.82253 2.82363 2.82252 2.82367 2.84535 2.08759 2.08298 2.84534 2.08298 2.08760 2.56780 2.07840 2.07841 2.89460 2.09124 2.08365 2.88334 2.09414 2.09180 2.89460 2.08364 2.09124 2.88332 2.09412 2.09181 2.09064 2.08655 2.08640 2.09027 2.08579 2.08289 2.09063 2.08655 2.08640 2.09027 2.08579 2.08288 1.86066 2.02002 1.73322 1.92195 1.87280 2.03802 1.86067 2.01998 1.73314 1.92195 1.87288 2.03805 2.06019 2.10394 2.06016 2.10387 1.93745 1.81622 1.88055 1.96107 1.96642 1.89443 1.93756 1.88051 1.81617 1.96640 1.96106 1.89442 2.16342 2.02712 2.09227 2.16342 2.02714 2.09226 1.95205 1.89770 1.80329 1.94328 1.95208 1.90987 1.85966 1.90944 1.89791 1.93033 1.96057 1.90482 1.95198 1.80331 1.89772 1.95210 1.94329 1.90987 1.85967 1.90937 1.89794 1.93034 1.96053 1.90487 1.91498 1.93844 1.93533 1.88657 1.88884 1.89831 1.91422 1.93039 1.92387 1.89504 1.89305 1.90664 1.91502 1.93838 1.93532 1.88660 1.88886 1.89830 1.91420 1.93041 1.92384 1.89506 1.89300 1.90669 -1.62667 0.51728 2.71380 -0.86086 -3.06507 0.98298 2.94813 -1.22174 0.78733 1.01504 3.12836 -1.14575 -1.15098 0.96234 2.97141 -1.62619 0.51775 2.71423 -0.86093 -3.06509 0.98286 2.94715 0.78633 -1.22269 1.01406 -1.14675 3.12741 -1.15205 2.97032 0.96129 1.43836 -0.71472 -2.74245 -3.11203 -1.02477 1.05417 1.43840 -2.74241 -0.71465 -3.11324 -1.02600 1.05298 -2.00441 1.10768 2.25305 -0.91805 0.10651 -3.06459 -2.00533 1.10691 0.10561 -3.06533 2.25212 -0.91883 3.07786 -0.03334 -0.03319 3.13880 3.06749 -1.13099 0.98192 -1.08859 0.99612 3.10902 1.05426 3.13897 -1.03131 -3.13215 -1.04248 1.06788 1.07738 -3.11614 -1.00577 -1.05561 1.03405 -3.13877 3.06767 -1.13078 0.98206 1.05444 3.13917 -1.03117 -1.08843 0.99630 3.10914 -3.13218 -1.04248 1.06795 1.07742 -3.11607 -1.00564 -1.05562 1.03408 -3.13868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.002672 0.000758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.243465e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 2 2 3 4 5 6 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 7 9 5 6 8 10 13 14 15 16 11 21 22 12 23 24 12 25 26 17 27 28 18 29 30 19 31 32 20 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.7447 1.74 1.5913 1.8909 1.7447 1.74 1.5913 1.8909 1.4936 1.4942 1.4936 1.4942 1.5057 1.1047 1.1023 1.5057 1.1023 1.1047 1.3588 1.0998 1.0998 1.5317 1.1066 1.1026 1.5258 1.1082 1.1069 1.5317 1.1026 1.1066 1.5258 1.1082 1.1069 1.1063 1.1042 1.1041 1.1061 1.1037 1.1022 1.1063 1.1042 1.1041 1.1061 1.1037 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 1 1 1 11 11 21 2 2 2 12 12 23 9 9 12 10 10 11 3 3 3 17 17 27 4 4 4 18 18 29 5 5 5 19 19 31 6 6 6 20 20 33 13 13 13 35 35 36 14 14 14 38 38 39 15 15 15 41 41 42 16 16 16 44 44 45 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 4 7 9 7 9 9 6 8 10 8 10 10 13 14 15 16 11 21 22 21 22 22 12 23 24 23 24 24 12 25 25 11 26 26 17 27 28 27 28 28 18 29 30 29 30 30 19 31 32 31 32 32 20 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 106.6107 115.7466 99.2978 110.1067 107.3126 116.7729 106.6109 115.7434 99.2926 110.1076 107.3182 116.7746 118.0478 120.5473 118.0462 120.5423 111.0088 104.0632 107.7525 112.3586 112.6666 108.5385 111.0165 107.7504 104.0597 112.6663 112.357 108.5379 123.9524 116.1458 119.8802 123.9528 116.1465 119.8794 111.8533 108.7282 103.3224 111.3382 111.842 109.4263 106.5493 109.4036 108.7416 110.5951 112.3351 109.1411 111.8493 103.3238 108.7291 111.8434 111.3387 109.4263 106.5503 109.4 108.7431 110.596 112.3325 109.1436 109.7145 111.0689 110.8894 108.0922 108.2229 108.7636 109.6771 110.6026 110.2312 108.5762 108.4646 109.2413 109.7164 111.0656 110.8886 108.0941 108.224 108.7631 109.6759 110.6038 110.2292 108.5774 108.4617 109.2449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 9 3 7 9 3 3 3 4 4 4 7 7 7 6 8 10 5 8 10 5 5 5 6 6 6 8 8 8 1 1 1 1 1 1 2 2 2 2 2 2 1 1 21 21 22 22 2 2 23 23 24 24 9 9 25 25 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 13 13 14 14 14 11 21 22 11 21 22 11 21 22 15 15 15 16 16 16 12 23 24 12 23 24 12 23 24 17 27 28 18 29 30 19 31 32 20 33 34 12 25 12 25 12 25 11 26 11 26 11 26 10 26 10 26 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -93.1524 29.6775 155.5312 -49.3752 -175.6697 56.2647 168.9357 -69.9811 45.1285 58.176 179.2592 -65.6313 -65.9205 55.1627 170.2723 -93.1254 29.7038 155.5541 -49.3775 -175.6688 56.2589 168.8905 45.0801 -70.0262 58.1309 -65.6795 179.2142 -65.9726 170.217 55.1107 82.3497 -41.0126 -157.1921 -178.2801 -58.6945 60.4237 82.3518 -157.1896 -41.009 -178.3521 -58.7667 60.3533 -114.8347 63.4679 129.0984 -52.5989 6.1187 -175.5787 -114.8894 63.4223 6.0666 -175.6217 129.0441 -52.6442 176.3299 -1.9222 -1.9128 179.8351 175.7715 -64.785 56.2786 -62.3533 57.0901 178.1538 60.4168 179.8602 -59.0761 -179.4145 -59.6873 61.2273 61.7759 -178.4969 -57.5824 -60.4378 59.2894 -179.7961 175.7817 -64.7734 56.2867 60.4269 179.8718 -59.0681 -62.3445 57.1003 178.1605 -179.4153 -59.6867 61.2319 61.7782 -178.4932 -57.5746 -60.4376 59.291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.0723219999998 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3.482350 10.008036 7.405935 2.505962 3.653032 8.829688 3.927609 8.300850 5.091642 7.058155 6.228074 11.039136 7.417730 1.531747 4.073173 10.936098 6.656685 0.000000 4.666477 4.084172 6.210267 3.621421 4.669203 2.420672 4.504831 5.129590 5.409645 4.771584 4.713291 4.866494 6.835814 4.458021 5.458654 1.525803 6.656389 4.068464 4.935344 0.000000 2.410605 5.969398 2.968004 3.825563 7.221125 5.817914 3.114407 6.650720 1.104707 4.631226 2.180163 3.312886 4.198568 4.424820 8.616938 5.813980 5.388279 5.819219 9.203382 6.230091 0.000000 2.462004 5.193375 2.794721 3.155373 6.713892 5.133054 3.837487 5.493465 1.102264 4.198881 2.182064 2.694087 4.282936 3.152885 7.960998 5.569984 5.131317 4.565899 8.545865 5.989352 1.791554 0.000000 5.192810 2.461980 6.713737 5.132848 2.794177 3.155898 5.491893 3.837422 4.198837 1.102263 2.694045 2.182058 7.960488 5.570695 4.282406 3.153424 8.545697 5.988504 5.130654 4.567142 4.751349 4.710248 0.000000 5.968804 2.410563 7.221178 5.817324 2.968308 3.825619 6.649306 3.114023 4.631035 1.104713 3.312620 2.180147 8.616774 5.814257 4.199003 4.425009 9.203584 6.228468 5.388514 5.819851 5.228726 4.751210 1.791552 0.000000 3.106997 4.107432 4.618546 3.730056 5.006130 3.962022 3.271146 5.259213 2.221791 2.763775 1.099835 2.131921 5.772617 4.567807 6.464500 3.660526 6.580291 5.475704 7.017045 4.455654 2.569875 3.137628 2.466290 3.609056 0.000000 4.106610 3.106776 5.006241 3.960352 4.618516 3.728976 5.257933 3.271579 2.763760 2.221800 2.131915 1.099838 6.464493 3.659400 5.772863 4.566397 7.017102 4.452537 6.580009 5.475116 3.609456 2.466342 3.137650 2.570111 3.108541 0.000000 2.856368 8.527066 2.125272 3.968660 9.861011 7.541502 2.715464 9.137683 4.318327 7.879129 5.499729 6.633677 1.106637 4.874052 11.088336 7.265864 2.191914 6.025621 11.140052 6.721558 4.210505 4.700669 7.915812 8.767995 5.611432 6.832604 0.000000 3.628039 9.122873 2.050731 4.603744 10.623842 8.320674 4.144419 9.465213 4.675068 8.461728 6.088950 7.059481 1.102625 5.001500 11.813229 8.335478 2.195170 6.264752 11.968368 7.895399 4.556653 4.652416 8.700767 9.229999 6.479291 6.989128 1.803356 0.000000 3.042181 4.228384 3.561701 2.135614 5.944834 3.796482 4.474207 4.137648 2.979374 4.243897 3.267700 3.119391 4.810420 1.108167 6.881832 4.656744 4.896668 2.178460 7.166455 4.813704 4.032312 2.514532 4.958548 4.944942 4.161483 2.647738 5.418473 5.438316 0.000000 3.044622 5.869360 2.861486 2.126208 7.542464 5.087265 4.424070 5.771835 3.791528 5.948419 4.553547 4.764701 3.707253 1.106931 8.422419 5.725825 3.408517 2.199339 8.492314 5.416083 4.650921 3.360800 6.541759 6.712613 5.314693 4.372245 4.514018 4.308599 1.804928 0.000000 9.122105 3.628036 10.623985 8.320445 2.050746 4.603584 9.462680 4.144329 8.461739 4.675100 7.059412 6.089069 11.812925 8.337016 1.102625 5.001286 11.968571 7.895333 2.195186 6.263580 9.229994 8.701172 4.651825 4.557206 6.988819 6.479691 11.887669 12.657664 7.828582 9.413318 0.000000 8.527067 2.856329 9.862133 7.541719 2.125279 3.968221 9.136051 2.715411 7.879823 4.318509 6.634209 5.500210 11.089189 7.267829 1.106636 4.873575 11.141389 6.721596 2.191919 6.024281 8.768701 7.916867 4.700325 4.211022 6.832986 5.612096 11.322320 11.888891 6.718934 8.291052 1.803355 0.000000 4.225110 3.042610 5.941705 3.793550 3.562644 2.135581 4.133383 4.474433 4.242102 2.979903 3.118557 3.266715 6.878194 4.654987 4.811020 1.108156 7.162848 4.811119 4.896634 2.178455 4.943570 4.956612 2.516077 4.033184 2.648260 4.159763 6.715005 7.825094 4.556753 5.672106 5.439262 5.418931 0.000000 5.867409 3.044034 7.540815 5.086249 2.860731 2.126254 5.768502 4.423769 5.947096 3.790482 4.763640 4.552070 8.420397 5.726129 3.706517 1.106938 8.490722 5.415765 3.407814 2.199303 6.711355 6.540468 3.359825 4.650176 4.371811 5.312849 8.288496 9.411365 5.674048 6.803800 4.307918 4.513262 1.804952 0.000000 4.455280 9.570464 3.455717 4.682772 11.017202 8.386977 4.646680 9.903187 6.094309 9.353257 7.242910 8.125280 2.171058 5.144227 12.039467 8.308882 1.106321 5.899370 11.871259 7.440863 6.291297 6.174025 9.549073 10.271443 7.522961 8.112725 2.544801 2.537665 5.995339 4.460779 12.966634 12.170391 8.063950 9.358683 0.000000 3.208998 7.898534 2.817752 3.037436 9.308342 6.637581 3.491398 8.286970 4.991961 7.824746 5.914481 6.710298 2.186645 3.660909 10.296415 6.565187 1.104156 4.317396 10.090205 5.684357 5.426979 5.159860 8.013446 8.791566 6.178602 6.765033 2.530860 3.112659 4.603793 3.238423 11.230119 10.456600 6.398773 7.615051 1.789359 0.000000 3.892574 8.509715 2.748683 3.801789 10.085101 7.482200 4.676528 8.616852 5.285071 8.385828 6.444749 7.107247 2.184321 3.796618 11.044257 7.706150 1.104076 4.612305 10.968589 7.007995 5.686428 5.096206 8.765852 9.227427 6.956705 6.897914 3.109974 2.545921 4.597165 2.911992 12.013854 11.037877 7.531259 8.798149 1.790773 1.795107 0.000000 4.947342 5.014263 5.309251 3.394129 6.588463 4.242259 6.125357 4.489353 5.424864 5.874048 5.547337 5.200429 6.128457 2.165231 7.061629 5.292730 5.556834 1.106133 6.928560 5.025294 6.478320 5.020362 6.592765 6.556152 6.274339 4.731018 6.817889 6.814444 2.524731 2.541317 8.141785 6.777942 5.696907 6.179702 6.499063 5.071251 5.034014 0.000000 4.344271 5.520693 4.835716 2.664550 6.950909 4.242380 5.174769 5.472816 5.396437 6.293570 5.590688 5.611137 5.335186 2.175214 7.533202 4.825599 4.547738 1.103739 7.164843 4.083493 6.379043 5.295542 6.757996 7.180448 6.077909 5.453113 5.856462 6.194172 3.097525 2.546926 8.594283 7.500829 5.237317 5.767736 5.387124 3.806866 4.276171 1.794334 0.000000 4.329274 3.750148 5.258712 2.671329 5.198157 2.595865 5.211214 3.727279 4.841184 4.718336 4.593535 4.295074 6.134156 2.169371 5.789735 3.525452 5.734940 1.102228 5.570019 3.285176 5.921707 4.779518 5.246090 5.563180 5.094530 4.186317 6.562784 7.003887 2.504124 3.107037 6.849201 5.742783 4.023396 4.413962 6.701037 5.013941 5.546908 1.791850 1.798605 0.000000 9.569556 4.455165 11.017248 8.386627 3.455690 4.682110 9.900409 4.646844 9.353198 6.094162 8.125230 7.242763 12.039109 8.310467 2.171080 5.143294 11.871390 7.441196 1.106319 5.896845 10.271340 9.549382 6.173400 6.291630 8.112692 7.522826 12.169140 12.966611 8.067643 9.360362 2.537777 2.544778 5.995251 4.460114 12.796358 11.015440 11.860896 7.609212 7.918535 6.379414 0.000000 7.897598 3.208751 9.308306 6.637178 2.817533 3.036521 8.284324 3.491751 7.824551 4.991539 6.710153 5.914023 10.296079 6.566673 2.186602 3.659594 10.090364 5.684698 1.104156 4.314738 8.791332 8.013527 5.159097 5.426928 6.765092 6.177964 10.455490 11.230067 6.402321 7.616532 3.112640 2.530879 4.603052 3.237537 11.015527 9.237486 10.076014 5.931210 6.152873 4.611073 1.789378 0.000000 8.508304 3.892600 10.084383 7.481628 2.748649 3.801586 8.613566 4.676863 8.385273 5.284781 7.106816 6.444269 11.043030 7.707441 2.184309 3.796000 10.967849 7.008353 1.104075 4.610279 9.226803 8.765618 5.095475 5.686627 6.897575 6.956181 11.035795 12.012858 7.534595 8.799319 2.545877 3.109970 4.597314 2.911516 11.859971 10.075173 11.108667 7.429291 7.420487 5.906744 1.790783 1.795100 0.000000 5.013962 4.947310 6.587779 4.242156 5.308719 3.394148 4.488261 6.125369 5.874730 5.425403 5.201662 5.547491 7.060372 5.293052 6.127137 2.165207 6.926887 5.025028 5.554616 1.106131 6.557184 6.593018 5.021491 6.478934 4.733624 6.273537 6.776644 8.140608 5.698746 6.179200 6.813264 6.816582 2.524727 2.541254 7.607432 5.929442 7.427624 6.028586 4.916174 4.332334 6.496508 5.068639 5.031866 0.000000 5.522419 4.343950 6.952726 4.244515 4.834503 2.664590 5.473667 5.174593 6.295503 5.396752 5.613121 5.591208 7.534906 4.828177 5.332980 2.175222 7.166567 4.085344 4.544649 1.103741 7.182574 6.759561 5.296219 6.379200 5.456176 6.077478 7.502409 8.596013 5.241192 5.769588 6.192004 5.854261 3.097527 2.546912 7.920300 6.154639 7.422160 4.918143 3.995835 3.240639 5.383574 3.803478 4.273304 1.794347 0.000000 3.751965 4.329709 5.199354 2.597047 5.258665 2.671362 3.728786 5.211575 4.720905 4.842667 4.298167 4.594919 5.790504 3.526245 6.133202 2.169330 5.569993 3.284335 5.732939 1.102218 5.566138 5.247866 4.781711 5.923055 4.190966 5.094566 5.743831 6.850013 4.025783 4.413966 7.003156 6.561791 2.504040 3.106987 6.379356 4.610913 5.906342 4.331580 3.237774 2.722840 6.698620 5.011344 5.545101 1.791809 1.798640 0.000000 0.5430378 0.1318448 0.1258164 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= 253 254 255 255 255 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 79102 LenC2= 13914 LenP2D= 41137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.47D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 253 253 253 254 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1604.44280740132 -1604.29701009097 0.145797310358 -1604.93456712765 -0.637557036682 -1605.17305248472 -0.238485357075 -1605.28130367412 -0.108251189395 -1605.28943642514 -0.008132751023 -1605.29047783376 -0.001041408622 -1605.29049966626 -0.000021832494 -1605.29050558108 -0.000005914820 -1605.29091468901 -0.000409107935 -1605.29091665559 -0.000001966582 -1605.29091680484 -0.000000149252 -1605.29091781567 -0.000001010824 -1605.29091784515 -0.000000029484 -1605.29091784806 -0.000000002903 -1605.29091784822 -0.000000000167 -1605.29091784831 -0.000000000092 -1605.29091785 17 1.600699494741e+03 -8.189166828975e+03 2.779477445975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.53070161e-04 5.96514961e-01 4.89878784e-04 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 15 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008310012 0.058089585 -0.071697095 -0.008178789 0.057976284 0.071790349 0.020180428 0.011511630 -0.011472300 -0.016005920 -0.016862008 -0.010383456 -0.020163257 0.011500206 0.011510967 0.015986620 -0.016881764 0.010344503 -0.008813859 -0.024799347 0.118059893 0.008690607 -0.024616179 -0.118110205 0.007984315 0.008312750 -0.001194713 -0.007976521 0.008322235 0.001204881 0.003472940 0.011610782 0.005457375 -0.003462991 0.011615014 -0.005440296 0.025286618 0.000084572 -0.001445332 -0.001605926 -0.009988123 -0.008653335 -0.025284403 0.000108831 0.001469012 0.001617279 -0.009992352 0.008624513 -0.001751227 -0.009877779 -0.001385317 -0.015729375 -0.007514093 -0.006877338 0.001739610 -0.009883372 0.001359988 0.015729183 -0.007539687 0.006884285 0.000428786 -0.009205742 0.002080593 -0.002528176 -0.006103602 0.001236357 0.002523779 -0.006110167 -0.001245546 -0.000439320 -0.009200729 -0.002091574 -0.002763037 -0.001129944 0.001215116 0.002763825 -0.001133820 -0.001220303 -0.000283154 -0.000183859 -0.001272387 0.000731502 -0.007360828 0.003802202 0.001780765 0.000144203 -0.000717582 -0.000925025 0.003729495 -0.003368436 -0.000741694 -0.007351916 -0.003817029 0.000282896 -0.000187403 0.001273525 -0.001781754 0.000143606 0.000729674 0.000927586 0.003721894 0.003365956 0.005562569 -0.002838317 0.002026623 -0.002622511 0.000624121 0.002903070 0.002275346 0.002717348 -0.004292039 -0.000066073 0.000159143 -0.001840828 0.005117458 -0.005673000 -0.003650105 0.003693167 0.004545940 -0.006123941 -0.005564848 -0.002826277 -0.002027247 0.002624588 0.000626548 -0.002902166 -0.002268759 0.002708778 0.004299441 0.000055886 0.000150001 0.001829827 -0.005126856 -0.005676060 0.003636385 -0.003682292 0.004533397 0.006124035 0.118110205 0.019633947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1605.36178904232 -1605.36180302227 -0.000013979954 -1605.36180272684 0.000000295428 -1605.36180316649 -0.000000439644 -1605.36180317166 -0.000000005171 -1605.36180317752 -0.000000005857 -1605.36180317780 -0.000000000286 -1605.36180317792 -0.000000000114 -1605.36180317781 0.000000000104 -1605.36180318 9 1.598687538933e+03 -7.923695139942e+03 2.648155391223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.484988 -76.484980 -18.787034 -18.787025 -18.782927 -18.782924 -18.736614 -18.736604 -9.955587 -9.955576 -9.953591 -9.953569 -9.938550 -9.938542 -9.934022 -9.933513 -9.892369 -9.892361 -9.879635 -9.879633 -6.456144 -6.456130 -4.673317 -4.673309 -4.672533 -4.672524 -4.670532 -4.670522 -0.955188 -0.955012 -0.920003 -0.919714 -0.869722 -0.869668 -0.762734 -0.716087 -0.692986 -0.685060 -0.681181 -0.681151 -0.633281 -0.584878 -0.573834 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22.639918 22.690156 41.455582 41.456322 41.485351 41.487372 41.538648 41.542702 166.617278 166.660716 106.132783 106.132788 29.118218 29.118218 29.117867 29.117885 29.119245 29.119249 15.960539 15.960539 15.960371 15.960370 15.954378 15.954515 15.955528 15.957579 15.956928 15.956927 15.956174 15.956231 15.606384 15.606391 14.672565 14.672567 14.670540 14.670550 14.674317 14.674413 2.483667 2.486747 2.647748 2.652875 2.811300 2.812899 1.514424 1.552643 1.584740 1.534227 1.563651 1.567437 1.686023 1.752916 1.632749 1.533616 1.554777 1.403625 1.854663 1.660922 1.489088 1.601068 1.169908 1.296633 1.175307 1.177026 1.049832 1.168753 1.535403 1.287742 1.324196 1.528806 1.575813 1.349256 1.456368 1.457473 1.511183 1.465658 1.347357 1.160226 1.418949 1.260328 1.305589 1.446796 1.517609 1.375704 1.192312 1.968614 1.798106 1.909200 2.034756 1.706100 2.150879 2.224784 2.162276 1.999558 2.275282 2.274271 2.208371 1.981486 2.149583 3.131211 2.567607 2.435281 2.518075 2.151416 2.204361 1.819593 1.962850 1.167868 1.685832 1.552178 1.526392 1.345692 1.311136 1.313195 1.641600 1.818997 1.317730 1.271873 1.174100 1.456440 1.243096 1.111835 1.252742 1.390083 1.220262 1.081195 1.180265 1.305462 1.177764 1.513381 1.355599 1.300535 1.321760 1.353958 1.210408 1.312853 1.150906 1.238860 1.182524 1.373500 1.325980 1.204408 1.332829 1.255315 1.377478 1.367185 1.288004 1.293022 1.545436 1.452027 1.474980 1.250720 1.412298 1.394930 1.485502 1.436560 1.466652 1.498304 1.734071 1.511922 1.570736 1.838777 1.875050 1.970768 2.196033 2.189765 1.984654 1.707187 2.341793 2.527633 2.444761 1.569119 2.220050 1.893111 2.342684 2.296369 2.262121 2.332324 2.464252 2.337726 2.481168 2.269005 2.454688 2.885513 2.189212 2.236020 2.113925 2.654519 2.363676 2.395473 2.609450 2.611661 2.626843 2.644500 2.528285 2.633499 2.764598 2.652304 2.748629 2.846422 2.728939 2.708403 2.970496 2.775348 3.012259 3.006172 2.890742 2.836180 3.052850 3.034100 2.796076 2.946494 3.034654 2.718497 2.925207 2.747031 3.012593 3.058966 2.952708 2.783930 2.875842 2.680535 2.617894 2.581395 2.660631 2.703484 2.662419 2.624657 2.827378 2.770962 2.749618 2.784681 2.753648 2.705674 2.693214 2.905614 2.868428 2.780931 2.869915 2.834464 2.665883 2.963554 2.742226 2.878870 4.818282 4.802429 4.973768 4.915086 5.195746 5.216375 11.473983 11.471453 11.516651 11.522396 11.476184 11.475164 25.462206 25.477125 57.399965 57.405991 57.406270 57.403194 57.403790 57.409031 57.388378 57.380643 57.380881 57.383293 57.382567 57.391787 105.850774 105.850177 105.849625 105.849634 105.844493 105.844319 431.439188 431.487066 1.598687538933D+03 PT8791S 2018-03-25T01:57:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 P P O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.363957 1.363956 -0.522670 -0.537767 -0.522685 -0.537836 -0.647918 -0.647885 -0.856936 -0.856891 -0.101900 -0.101886 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0.97742 0.98692 1.01148 1.02009 1.02759 1.04591 1.04988 1.06142 1.06298 1.07084 1.07826 1.08488 1.08957 1.09039 1.09333 1.11262 1.12096 1.13449 1.13861 1.13891 1.18166 1.19054 1.22684 1.23354 1.25149 1.26567 1.26780 1.28848 1.31087 1.31542 1.33773 1.51766 1.53141 1.57433 1.57566 1.71648 1.72458 4.68098 4.68699 4.72828 4.73744 4.77013 4.80604 6.25273 6.29001 22.39175 22.47460 22.47572 22.50107 22.50179 22.57574 22.60531 22.61341 22.61344 22.63580 22.63992 22.69016 41.45558 41.45632 41.48535 41.48737 41.53865 41.54270 166.61728 166.66072 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 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74230 1.22722 0.95515 1.02582 1.03925 0.31567 1.82753 1.82966 1.83138 0.16627 0.16553 0.16435 0.52786 0.55987 0.58365 0.31108 0.32787 0.10491 0.74230 1.22722 0.95515 1.02582 1.03925 0.31567 1.82754 1.82965 1.83138 0.16627 0.16553 0.16435 0.52794 0.55973 0.58370 0.31116 0.32788 0.10487 1.13245 0.85938 0.93789 0.95624 0.97452 1.23023 1.18626 0.28440 0.48387 0.48132 1.13247 0.85934 0.93749 0.97271 1.23115 1.14458 1.01159 0.47875 0.45599 0.28998 1.13245 0.85938 0.93789 0.95623 0.97445 1.23056 1.18600 0.28430 0.48409 0.48122 1.13247 0.85934 0.93748 0.97273 1.23130 1.14409 1.01192 0.47876 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AuxInfo=1/0/N:17,18,19,20,13,14,15,16,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)/CRV:9.3,10.3,13.1,14.1,19.4,20.4/rA:46P4P4OOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s10s11;s3;s4;s5;s6;s13;s14;s15;s16;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000280285 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C12H26O6P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.0723219999998 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)/CRV:9.3,10.3,13.1,14.1,19.4,20.4/rA:46P4P4OOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s10s11;s3;s4;s5;s6;s13;s14;s15;s16;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2324.inp" -scrdir="/scratch/" chk=000280285-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 000280285 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 31 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1 1 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000039 0.053336 0.013236 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.028734e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2071.4903762938 268 608 268 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.0723219999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)/CRV:9.3,10.3,13.1,14.1,19.4,20.4/rA:46P4P4OOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s10s11;s3;s4;s5;s6;s13;s14;s15;s16;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.703444 0.000000 1.744680 7.081552 0.000000 1.740033 4.889755 2.794152 0.000000 7.080787 1.744688 8.589974 6.357119 0.000000 4.889624 1.740040 6.357410 3.796239 2.794169 0.000000 1.591299 6.356781 2.826331 2.731973 7.463473 5.362377 0.000000 6.357963 1.591296 7.465748 5.363497 2.826286 2.731993 7.292668 0.000000 1.890892 5.058338 2.772254 2.925991 6.431642 4.843769 2.969601 5.669890 0.000000 5.057814 1.890899 6.431727 4.843322 2.772159 2.926107 5.668451 2.969630 3.934426 0.000000 2.807878 3.836756 4.129018 3.311582 5.042537 3.835728 3.503079 4.708261 1.505729 2.529631 0.000000 3.836172 2.808010 5.042623 3.834918 4.128925 3.311408 4.707042 3.503741 2.529630 1.505727 1.358819 0.000000 2.779423 8.328320 1.493570 3.664556 9.787600 7.404774 3.218278 8.754183 4.156133 7.770275 5.450648 6.440702 0.000000 2.811259 4.810952 3.261704 1.494195 6.460347 3.981059 4.123694 4.823399 3.422186 4.995250 3.845782 3.942213 4.260139 0.000000 8.327748 2.779404 9.787969 7.404652 1.493566 3.664265 8.751914 3.218307 7.770446 4.156137 6.440810 5.450760 10.960265 7.350020 0.000000 4.809509 2.811218 6.459082 3.979993 3.261656 1.494220 4.820869 4.123695 4.994738 3.422200 3.942255 3.845122 7.348375 4.659967 4.259739 0.000000 3.482420 8.524637 2.506027 3.653549 10.008129 7.406292 3.927343 8.832458 5.091855 8.301009 6.228324 7.058277 1.531748 4.074014 11.039627 7.416201 0.000000 4.084157 4.665900 4.669721 2.420642 6.209891 3.620777 5.129541 4.505023 4.770911 5.408321 4.866028 4.711516 5.459980 1.525812 6.835816 4.457000 4.937540 0.000000 8.523671 3.482349 10.008035 7.405934 2.505962 3.653031 8.829687 3.927609 8.300850 5.091641 7.058153 6.228073 11.039135 7.417730 1.531747 4.073173 10.936098 6.656685 0.000000 4.666477 4.084172 6.210267 3.621420 4.669204 2.420673 4.504831 5.129590 5.409645 4.771584 4.713291 4.866495 6.835814 4.458021 5.458654 1.525803 6.656388 4.068464 4.935344 0.000000 2.410604 5.969398 2.968004 3.825563 7.221125 5.817915 3.114407 6.650720 1.104707 4.631226 2.180163 3.312886 4.198567 4.424821 8.616939 5.813981 5.388279 5.819219 9.203382 6.230091 0.000000 2.462004 5.193375 2.794720 3.155374 6.713893 5.133055 3.837487 5.493465 1.102263 4.198881 2.182064 2.694088 4.282936 3.152886 7.960998 5.569985 5.131317 4.565900 8.545865 5.989352 1.791553 0.000000 5.192809 2.461981 6.713736 5.132848 2.794177 3.155898 5.491893 3.837422 4.198837 1.102263 2.694044 2.182058 7.960487 5.570695 4.282406 3.153425 8.545697 5.988504 5.130654 4.567143 4.751349 4.710248 0.000000 5.968804 2.410563 7.221178 5.817324 2.968308 3.825619 6.649306 3.114022 4.631035 1.104713 3.312620 2.180147 8.616774 5.814258 4.199003 4.425009 9.203584 6.228468 5.388513 5.819851 5.228726 4.751210 1.791552 0.000000 3.106996 4.107432 4.618546 3.730056 5.006130 3.962022 3.271146 5.259213 2.221792 2.763775 1.099835 2.131921 5.772617 4.567807 6.464500 3.660526 6.580291 5.475704 7.017044 4.455654 2.569875 3.137628 2.466289 3.609057 0.000000 4.106610 3.106776 5.006240 3.960352 4.618517 3.728976 5.257933 3.271580 2.763760 2.221800 2.131914 1.099837 6.464493 3.659400 5.772864 4.566398 7.017102 4.452537 6.580009 5.475117 3.609456 2.466342 3.137650 2.570111 3.108541 0.000000 2.856368 8.527066 2.125272 3.968661 9.861011 7.541502 2.715464 9.137683 4.318327 7.879129 5.499729 6.633676 1.106637 4.874052 11.088336 7.265863 2.191914 6.025621 11.140051 6.721558 4.210504 4.700669 7.915812 8.767995 5.611431 6.832604 0.000000 3.628039 9.122872 2.050731 4.603744 10.623842 8.320674 4.144419 9.465213 4.675068 8.461728 6.088950 7.059481 1.102625 5.001500 11.813229 8.335478 2.195169 6.264752 11.968367 7.895399 4.556653 4.652415 8.700767 9.229998 6.479291 6.989128 1.803356 0.000000 3.042181 4.228383 3.561701 2.135614 5.944834 3.796482 4.474207 4.137648 2.979375 4.243897 3.267700 3.119391 4.810420 1.108167 6.881832 4.656743 4.896668 2.178460 7.166454 4.813704 4.032313 2.514533 4.958548 4.944942 4.161483 2.647738 5.418473 5.438316 0.000000 3.044622 5.869360 2.861486 2.126208 7.542464 5.087266 4.424070 5.771836 3.791528 5.948420 4.553547 4.764701 3.707253 1.106931 8.422420 5.725826 3.408517 2.199339 8.492314 5.416083 4.650922 3.360800 6.541759 6.712613 5.314693 4.372246 4.514018 4.308598 1.804928 0.000000 9.122105 3.628036 10.623985 8.320444 2.050746 4.603583 9.462680 4.144329 8.461740 4.675100 7.059411 6.089069 11.812925 8.337016 1.102625 5.001286 11.968570 7.895333 2.195186 6.263580 9.229993 8.701172 4.651825 4.557206 6.988819 6.479691 11.887668 12.657664 7.828581 9.413318 0.000000 8.527068 2.856329 9.862133 7.541719 2.125280 3.968221 9.136051 2.715410 7.879823 4.318510 6.634208 5.500210 11.089189 7.267830 1.106636 4.873576 11.141389 6.721596 2.191920 6.024282 8.768701 7.916868 4.700325 4.211021 6.832986 5.612097 11.322320 11.888891 6.718934 8.291053 1.803356 0.000000 4.225110 3.042610 5.941706 3.793550 3.562643 2.135581 4.133383 4.474433 4.242103 2.979903 3.118557 3.266716 6.878194 4.654987 4.811020 1.108156 7.162848 4.811119 4.896633 2.178455 4.943571 4.956613 2.516077 4.033184 2.648261 4.159763 6.715005 7.825094 4.556753 5.672106 5.439261 5.418931 0.000000 5.867409 3.044034 7.540815 5.086249 2.860731 2.126254 5.768502 4.423769 5.947097 3.790481 4.763639 4.552070 8.420397 5.726130 3.706517 1.106938 8.490722 5.415765 3.407813 2.199304 6.711356 6.540469 3.359826 4.650176 4.371811 5.312849 8.288496 9.411365 5.674048 6.803801 4.307917 4.513262 1.804952 0.000000 4.455280 9.570463 3.455717 4.682773 11.017202 8.386977 4.646680 9.903187 6.094309 9.353257 7.242910 8.125280 2.171058 5.144226 12.039467 8.308881 1.106320 5.899370 11.871258 7.440863 6.291297 6.174025 9.549072 10.271443 7.522961 8.112725 2.544801 2.537665 5.995338 4.460778 12.966633 12.170391 8.063950 9.358683 0.000000 3.208998 7.898533 2.817752 3.037435 9.308341 6.637581 3.491397 8.286970 4.991961 7.824745 5.914481 6.710297 2.186645 3.660909 10.296414 6.565186 1.104156 4.317396 10.090204 5.684356 5.426979 5.159860 8.013445 8.791566 6.178602 6.765033 2.530860 3.112659 4.603793 3.238423 11.230118 10.456600 6.398773 7.615051 1.789359 0.000000 3.892575 8.509714 2.748683 3.801789 10.085101 7.482200 4.676528 8.616852 5.285070 8.385828 6.444749 7.107247 2.184322 3.796618 11.044257 7.706150 1.104076 4.612304 10.968588 7.007995 5.686428 5.096206 8.765852 9.227426 6.956705 6.897914 3.109974 2.545920 4.597165 2.911992 12.013853 11.037877 7.531259 8.798149 1.790772 1.795107 0.000000 4.947343 5.014263 5.309251 3.394129 6.588464 4.242259 6.125357 4.489353 5.424864 5.874048 5.547336 5.200429 6.128457 2.165231 7.061629 5.292730 5.556834 1.106132 6.928560 5.025293 6.478320 5.020363 6.592765 6.556152 6.274339 4.731019 6.817889 6.814443 2.524730 2.541317 8.141784 6.777942 5.696907 6.179701 6.499062 5.071251 5.034014 0.000000 4.344272 5.520693 4.835716 2.664549 6.950909 4.242380 5.174769 5.472816 5.396437 6.293570 5.590688 5.611137 5.335186 2.175213 7.533202 4.825599 4.547738 1.103739 7.164842 4.083493 6.379043 5.295542 6.757995 7.180448 6.077909 5.453114 5.856461 6.194171 3.097524 2.546926 8.594283 7.500829 5.237317 5.767736 5.387123 3.806866 4.276170 1.794333 0.000000 4.329275 3.750148 5.258712 2.671329 5.198158 2.595866 5.211214 3.727279 4.841185 4.718336 4.593535 4.295075 6.134156 2.169371 5.789735 3.525452 5.734940 1.102227 5.570018 3.285176 5.921707 4.779519 5.246090 5.563180 5.094531 4.186318 6.562784 7.003887 2.504124 3.107037 6.849200 5.742783 4.023396 4.413963 6.701037 5.013941 5.546908 1.791850 1.798605 0.000000 9.569556 4.455166 11.017248 8.386626 3.455690 4.682110 9.900409 4.646844 9.353198 6.094162 8.125230 7.242763 12.039109 8.310468 2.171080 5.143294 11.871391 7.441196 1.106320 5.896846 10.271340 9.549383 6.173400 6.291630 8.112693 7.522827 12.169141 12.966611 8.067643 9.360363 2.537777 2.544779 5.995251 4.460114 12.796358 11.015440 11.860896 7.609212 7.918535 6.379415 0.000000 7.897598 3.208752 9.308306 6.637178 2.817533 3.036521 8.284325 3.491752 7.824552 4.991539 6.710153 5.914024 10.296079 6.566674 2.186602 3.659595 10.090364 5.684698 1.104155 4.314739 8.791333 8.013528 5.159098 5.426928 6.765093 6.177965 10.455490 11.230067 6.402321 7.616532 3.112640 2.530880 4.603052 3.237537 11.015527 9.237486 10.076014 5.931210 6.152873 4.611074 1.789378 0.000000 8.508303 3.892600 10.084382 7.481628 2.748650 3.801585 8.613566 4.676863 8.385273 5.284781 7.106816 6.444270 11.043030 7.707441 2.184309 3.796000 10.967849 7.008352 1.104075 4.610279 9.226803 8.765619 5.095475 5.686627 6.897575 6.956181 11.035795 12.012858 7.534594 8.799319 2.545877 3.109971 4.597313 2.911515 11.859971 10.075173 11.108667 7.429290 7.420487 5.906743 1.790783 1.795099 0.000000 5.013962 4.947311 6.587779 4.242156 5.308719 3.394148 4.488260 6.125369 5.874731 5.425403 5.201662 5.547491 7.060372 5.293052 6.127138 2.165207 6.926886 5.025028 5.554616 1.106131 6.557185 6.593019 5.021491 6.478934 4.733624 6.273538 6.776643 8.140608 5.698745 6.179200 6.813263 6.816583 2.524727 2.541255 7.607431 5.929441 7.427623 6.028586 4.916174 4.332334 6.496508 5.068639 5.031866 0.000000 5.522419 4.343949 6.952726 4.244515 4.834503 2.664590 5.473666 5.174593 6.295503 5.396752 5.613120 5.591208 7.534906 4.828177 5.332980 2.175221 7.166567 4.085344 4.544649 1.103740 7.182574 6.759561 5.296219 6.379200 5.456175 6.077478 7.502409 8.596013 5.241191 5.769588 6.192004 5.854261 3.097527 2.546912 7.920299 6.154639 7.422159 4.918142 3.995835 3.240639 5.383575 3.803478 4.273304 1.794347 0.000000 3.751965 4.329708 5.199354 2.597047 5.258664 2.671362 3.728786 5.211575 4.720905 4.842667 4.298166 4.594918 5.790504 3.526245 6.133201 2.169329 5.569993 3.284335 5.732938 1.102218 5.566139 5.247867 4.781711 5.923054 4.190965 5.094566 5.743832 6.850013 4.025782 4.413967 7.003155 6.561791 2.504039 3.106987 6.379356 4.610913 5.906342 4.331580 3.237774 2.722840 6.698620 5.011344 5.545100 1.791809 1.798639 0.000000 C12H26O6P2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.0723219999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)/CRV:9.3,10.3,13.1,14.1,19.4,20.4/rA:46P4P4OOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2;s9;s10s11;s3;s4;s5;s6;s13;s14;s15;s16;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5430377 0.1318448 0.1258164 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= 16290 NPrTT= 79102 LenC2= 13914 LenP2D= 41137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.47D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 251 251 252 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1604.49050945693 -1603.91331100017 0.577198456768 -1604.70987489871 -0.796563898547 -1605.20613923583 -0.496264337116 -1605.32964540005 -0.123506164226 -1605.35917800260 -0.029532602542 -1605.36169122161 -0.002513219017 -1605.36178251651 -0.000091294900 -1605.36179955115 -0.000017034634 -1605.36180646971 -0.000006918565 -1605.36174637968 0.000060090038 -1605.36174434098 0.000002038693 -1605.36174728373 -0.000002942744 -1605.36174732367 -0.000000039945 -1605.36174735091 -0.000000027243 -1605.36174735162 -0.000000000704 -1605.36174735174 -0.000000000124 -1605.36174735173 0.000000000014 -1605.36174735179 -0.000000000058 -1605.36174735 19 1.598687859096e+03 -7.923695781839e+03 2.648155799097e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420977. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 2.95D+02 8.24D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.27D+02 2.00D+00. 138 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 2.45D-01 6.13D-02. 138 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 6.08D-05 5.09D-04. 70 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 4.35D-09 6.10D-06. 9 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 3.78D-13 3.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 631 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.448 0.005 177.244 11.697 0.003 176.902 369.196 0.002 286.791 32.692 0.023 370.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4461S 2018-03-25T03:16:34.000+02:00 -76.48498 -76.48497 -18.78702 -18.78701 -18.78292 -18.78292 -18.73660 -18.73659 -9.95559 -9.95558 -9.95359 -9.95357 -9.93855 -9.93854 -9.93403 -9.93352 -9.89237 -9.89236 -9.87963 -9.87963 -6.45614 -6.45612 -4.67331 -4.67330 -4.67252 -4.67252 -4.67052 -4.67051 -0.95519 -0.95501 -0.92000 -0.91971 -0.86972 -0.86966 -0.76273 -0.71609 -0.69299 -0.68506 -0.68118 -0.68115 -0.63328 -0.58488 -0.57383 -0.55936 -0.55743 -0.53013 -0.51062 -0.50921 -0.46598 -0.46033 -0.44359 -0.44087 -0.43425 -0.42515 -0.42011 -0.41470 -0.40317 -0.40263 -0.38691 -0.38204 -0.38040 -0.37903 -0.36287 -0.36018 -0.35458 -0.35024 -0.34056 -0.33888 -0.33853 -0.33214 -0.33183 -0.32435 -0.32299 -0.31584 -0.31347 -0.30109 -0.29440 -0.28378 -0.27940 -0.26020 -0.25144 -0.24633 -0.24267 -0.24187 -0.23378 -0.23323 -0.23057 -0.22128 -0.06512 -0.03145 -0.02397 0.01101 0.01637 0.03564 0.03940 0.05281 0.05344 0.06479 0.07837 0.07970 0.08422 0.09980 0.10135 0.10182 0.10675 0.10806 0.11660 0.11686 0.11991 0.12029 0.12896 0.13311 0.13654 0.15554 0.15609 0.16244 0.16403 0.16880 0.16885 0.17481 0.18101 0.18375 0.18611 0.18788 0.18912 0.19249 0.19635 0.19801 0.19858 0.20255 0.20328 0.21431 0.22911 0.24303 0.25016 0.25701 0.25740 0.25784 0.26964 0.27179 0.27352 0.27857 0.28090 0.28761 0.29837 0.30176 0.30457 0.30458 0.30936 0.31368 0.31844 0.32529 0.34506 0.35088 0.36373 0.37068 0.38946 0.39641 0.39748 0.40631 0.41345 0.42259 0.43997 0.44685 0.45478 0.47701 0.48126 0.49333 0.50514 0.52867 0.53368 0.53949 0.56452 0.58275 0.59317 0.61171 0.63704 0.65405 0.66233 0.66667 0.71951 0.73564 0.75123 0.75323 0.76865 0.77536 0.78570 0.78589 0.79538 0.82357 0.82869 0.83553 0.86095 0.87685 0.88429 0.88443 0.89626 0.90390 0.91546 0.93220 0.95421 0.96058 0.97269 0.97744 0.98692 1.01148 1.02011 1.02759 1.04591 1.04988 1.06142 1.06298 1.07085 1.07826 1.08488 1.08958 1.09039 1.09334 1.11262 1.12096 1.13448 1.13861 1.13891 1.18166 1.19055 1.22685 1.23354 1.25149 1.26566 1.26780 1.28848 1.31087 1.31543 1.33772 1.51764 1.53140 1.57434 1.57565 1.71650 1.72459 4.68099 4.68699 4.72829 4.73745 4.77016 4.80605 6.25275 6.29002 22.39175 22.47459 22.47571 22.50107 22.50179 22.57575 22.60532 22.61341 22.61343 22.63581 22.63992 22.69016 41.45559 41.45633 41.48536 41.48738 41.53866 41.54271 166.61729 166.66073 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 P P O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.294987 1.294922 -0.526625 -0.514052 -0.526620 -0.514090 -0.632936 -0.632907 -0.844528 -0.844455 -0.079488 -0.079290 -0.254551 -0.214420 -0.254557 -0.214464 -0.649084 -0.677135 -0.649090 -0.677106 0.295087 0.272954 0.272966 0.295074 0.246364 0.246305 0.239202 0.223956 0.207657 0.221773 0.223958 0.239207 0.207818 0.221760 0.215994 0.247695 0.219397 0.207950 0.217406 0.282294 0.215992 0.247699 0.219392 0.207965 0.217396 0.282226 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 P P O O O O O O C C C C C C C C C C C C 1.294987 1.294922 -0.526625 -0.514052 -0.526620 -0.514090 -0.632936 -0.632907 -0.276487 -0.276415 0.166876 0.167016 0.208607 0.215010 0.208609 0.215114 0.034002 0.030515 0.033993 0.030481 0.00000 -1.54618253e-03 4.11629076e-01 -5.77837145e-04 2.56447979e+02 4.86900384e-03 1.77243516e+02 1.16973103e+01 2.61672062e-03 1.76902214e+02 0.0019 0.0020 0.0021 3.2347 4.9384 14.7527 19.6827 30.1837 36.2808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2763 30.1746 36.2711 41.4555 42.8835 48.4814 56.2079 61.0339 64.6168 74.1229 81.1395 93.5465 97.8269 112.6966 128.0377 141.2584 144.6471 175.8119 183.4580 194.3210 222.2375 233.3541 237.4454 248.6882 249.3620 262.9743 274.6927 281.3082 283.6905 305.5363 329.6331 333.5447 387.8517 391.5478 411.2279 415.6356 448.7307 464.9566 507.9822 578.5749 599.6679 653.9609 664.5309 683.7976 723.2429 804.6366 804.6717 817.5997 818.5001 835.1958 854.2299 859.2222 861.9275 870.3282 878.2571 906.2569 974.9353 1011.9640 1014.5022 1019.6839 1020.0410 1023.5003 1038.5802 1079.3296 1090.8518 1092.0347 1093.3428 1106.7561 1109.2517 1134.3142 1134.4168 1135.8343 1146.4742 1147.1652 1189.6636 1237.2290 1249.8694 1262.4085 1262.6372 1273.0379 1273.0894 1298.9072 1324.5695 1353.6693 1353.7087 1354.6255 1356.6882 1391.4204 1391.5648 1397.0565 1399.2282 1419.7762 1421.5180 1459.4458 1462.3371 1462.3710 1464.1095 1467.0632 1467.1781 1475.2973 1476.5546 1483.2190 1484.0465 1488.7850 1499.6187 1682.1053 2976.7586 2976.8324 2985.7854 2985.8023 2991.6370 2992.2576 3007.5797 3007.6546 3025.3186 3025.3807 3039.7448 3040.2234 3076.8435 3076.8551 3082.4955 3082.5449 3087.1451 3087.9626 3092.7714 3095.6601 3105.4965 3105.5081 3106.1804 3111.7091 3112.5679 3113.0712 4.2689 4.5029 3.2064 3.6823 2.7328 3.5187 2.8869 3.2226 3.2715 3.1949 2.2914 4.1374 3.0473 4.0170 4.1389 2.4036 3.2570 2.3558 2.3453 4.5576 2.9993 1.4115 1.7285 3.6443 3.1216 1.3572 1.2258 2.2647 3.5417 2.9888 5.9421 5.6406 3.7637 3.5624 4.8315 4.3608 4.3511 5.1920 2.6615 4.9744 6.0161 7.1914 6.0037 5.8485 5.6762 1.1199 1.1193 1.1070 1.1016 1.6322 2.0672 3.2758 3.2634 3.5362 3.6872 1.9874 1.1413 2.8780 2.9039 3.2727 2.8614 3.0966 5.9076 2.8797 2.5871 2.1522 2.8004 2.0968 2.2275 1.4097 1.4042 1.1990 1.5587 1.5293 1.3402 1.2540 1.2424 1.1493 1.1495 1.1133 1.1130 1.2303 1.2733 1.2151 1.2181 1.2426 1.2546 1.2272 1.2275 1.2255 1.2265 1.0981 1.1149 1.0377 1.0441 1.0440 1.0385 1.0687 1.0698 1.0673 1.0752 1.0535 1.0625 1.0713 1.0550 6.1875 1.0552 1.0551 1.0358 1.0358 1.0367 1.0370 1.0617 1.0617 1.0598 1.0597 1.1071 1.1071 1.1027 1.1027 1.0977 1.0977 1.0984 1.0981 1.0964 1.0967 1.1044 1.1044 1.1022 1.0985 1.0963 1.1023 0.0009 0.0024 0.0025 0.0037 0.0030 0.0049 0.0054 0.0071 0.0080 0.0103 0.0089 0.0213 0.0172 0.0301 0.0400 0.0283 0.0402 0.0429 0.0465 0.1014 0.0873 0.0453 0.0574 0.1328 0.1144 0.0553 0.0545 0.1056 0.1679 0.1644 0.3804 0.3697 0.3336 0.3218 0.4814 0.4439 0.5162 0.6613 0.4046 0.9811 1.2746 1.8120 1.5621 1.6112 1.7493 0.4272 0.4270 0.4360 0.4348 0.6708 0.8888 1.4249 1.4285 1.5782 1.6757 0.9617 0.6391 1.7365 1.7609 2.0049 1.7541 1.9112 3.7544 1.9766 1.8138 1.5122 1.9723 1.5132 1.6148 1.0687 1.0647 0.9113 1.2071 1.1857 1.1175 1.1310 1.1435 1.0791 1.0797 1.0630 1.0628 1.2229 1.3163 1.3119 1.3152 1.3435 1.3605 1.3998 1.4005 1.4093 1.4148 1.3042 1.3273 1.3022 1.3154 1.3154 1.3116 1.3552 1.3568 1.3686 1.3812 1.3655 1.3787 1.3990 1.3978 10.3151 5.5092 5.5089 5.4404 5.4404 5.4665 5.4706 5.6584 5.6588 5.7148 5.7145 6.0269 6.0289 6.1506 6.1507 6.1452 6.1453 6.1675 6.1694 6.1790 6.1925 6.2751 6.2752 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