Gaussian 09 GINC-KIMIK2027 CBGUSER 000245677 EM64L-G09RevD.01 1-Feb-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 210.1665999999999 0 1 AuxInfo=1/0/N:10,8,6,4,3,17,15,16,5,13,14,7,11,12,9,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,17.1/rA:40O1NCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s2;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s2;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7275.inp" -scrdir="/scratch/" chk=000245677.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 000245677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 9 9 11 33 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 30 31 32 12 34 35 13 14 15 36 16 37 17 38 17 39 40 1.2193 1.4053 1.483 1.0135 1.5349 1.5326 1.107 1.1071 1.5343 1.1075 1.1074 1.5343 1.1089 1.1099 1.5353 1.1069 1.1069 1.516 1.1094 1.109 1.5271 1.1077 1.1077 1.0959 1.0959 1.0958 1.5112 1.1211 1.1126 1.4033 1.4007 1.3961 1.0939 1.3988 1.0877 1.3997 1.0889 1.3979 1.0885 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 1 1 2 8 8 8 30 30 31 2 2 2 12 12 34 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 33 33 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 2 7 7 30 31 32 31 32 32 12 34 35 34 35 35 13 14 14 15 36 36 16 37 37 17 38 38 17 39 39 16 40 40 119.9546 121.2462 115.6535 111.1298 109.7779 109.761 110.0861 110.0679 105.8847 111.4443 109.8647 109.8794 109.9028 109.9024 105.6875 111.4927 110.5157 110.572 109.5789 109.5111 104.9655 111.4396 109.9956 109.9918 109.756 109.7526 105.7481 110.6431 109.9474 109.842 109.5989 110.6167 106.0928 111.719 109.8636 109.86 109.7137 109.7126 105.8006 120.4793 124.9687 114.5111 111.6222 111.6246 111.161 107.3943 107.4039 107.4054 111.3531 108.8055 108.4228 109.8854 111.7497 106.4612 119.4036 120.6709 119.9255 119.9659 119.5147 120.5193 119.8816 120.3705 119.7475 120.1182 119.8828 119.9989 120.1836 119.8293 119.9871 119.925 120.0029 120.0721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 33 33 9 9 9 33 33 33 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 26 26 27 27 6 6 6 28 28 28 29 29 29 2 2 34 34 35 35 11 11 14 14 11 11 13 13 12 12 36 36 12 12 37 37 13 13 38 38 14 14 39 39 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 9 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 1 7 1 7 12 34 35 12 34 35 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 1 2 1 2 1 2 30 31 32 30 31 32 30 31 32 13 14 13 14 13 14 15 36 15 36 16 37 16 37 17 38 17 38 17 39 17 39 16 40 16 40 15 40 15 40 7.8683 -174.3461 166.9518 -15.2625 91.0453 -30.2157 -145.6164 -69.1633 169.5757 54.175 -179.9452 -57.8858 57.9858 58.0335 -179.9071 -64.0355 -57.9583 64.1011 179.9727 -179.8111 -57.6785 58.1034 -57.9691 64.1635 179.9454 58.3806 -179.4868 -63.7048 179.9922 -58.0474 58.0387 57.9549 179.9152 -63.9986 -57.952 64.0083 -179.9055 -177.7814 -56.5796 59.8092 59.5474 -179.2508 -62.862 -55.0858 66.1159 -177.4953 179.9955 57.9919 -58.0047 57.8967 -64.107 179.8965 -57.9127 -179.9164 64.087 7.8252 -169.846 -113.5826 68.7462 129.781 -47.8902 60.106 -60.0962 -179.9969 -177.8042 61.9936 -57.9071 -61.9785 177.8192 57.9186 -74.4569 105.5062 46.1717 -133.8652 164.1238 -15.9131 -179.9488 0.1025 0.0878 -179.8609 179.8575 0.1029 -0.1796 -179.9342 0.0284 179.8973 179.9766 -0.1546 0.1559 -179.7922 179.912 -0.0361 -0.0526 179.8547 -179.9213 -0.014 -0.0398 -179.947 179.9083 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55041 LenC2= 8797 LenP2D= 27618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.72D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00209 0.00281 0.00299 0.00314 0.00328 0.00393 0.00422 0.00543 0.00922 0.01530 0.01867 0.02087 0.02095 0.02103 0.02105 0.02111 0.02113 0.02120 0.02249 0.03397 0.03415 0.03474 0.03486 0.03510 0.03881 0.04320 0.04709 0.04777 0.04787 0.04813 0.04872 0.05213 0.05366 0.05483 0.05563 0.06621 0.08283 0.08377 0.08413 0.08428 0.08488 0.09503 0.10147 0.12217 0.12231 0.12259 0.12282 0.12423 0.12876 0.13889 0.15679 0.15971 0.15992 0.16000 0.16002 0.16005 0.16021 0.16039 0.16102 0.19011 0.21895 0.21903 0.21935 0.21961 0.22012 0.22086 0.22626 0.22983 0.23397 0.23671 0.24757 0.25617 0.27023 0.28949 0.29046 0.29091 0.29553 0.30004 0.30576 0.30914 0.31626 0.32211 0.32367 0.32674 0.32713 0.32728 0.32847 0.32853 0.32855 0.32883 0.32910 0.32928 0.32934 0.32966 0.33328 0.34138 0.34166 0.34276 0.34386 0.34948 0.35001 0.35038 0.35132 0.36147 0.41701 0.41827 0.44784 0.45401 0.45656 0.45859 0.46159 0.49334 0.86560 RFO step: Lambda=-2.94706624D-08. 1 2 0.00110999 0.00000090 0.00000038 0.00000004 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 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 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 2.40063 2.62461 2.78424 1.93016 2.92052 2.91771 2.09888 2.09859 2.92031 2.09740 2.09795 2.92389 2.09526 2.09029 2.92130 2.09850 2.09825 2.89513 2.09578 2.09404 2.91795 2.09618 2.09604 2.09108 2.09114 2.08935 2.88229 2.09162 2.09285 2.68178 2.67654 2.66727 2.07208 2.67309 2.07405 2.67558 2.07105 2.67046 2.07095 2.07073 2.13819 2.07892 2.06526 1.97100 1.90612 1.90576 1.91563 1.90692 1.85478 1.97792 1.90517 1.90770 1.90792 1.90729 1.85372 1.96617 1.91414 1.92454 1.91011 1.88684 1.85876 1.97724 1.90892 1.90851 1.90570 1.90548 1.85393 1.95628 1.89486 1.92808 1.87370 1.94089 1.86637 1.97208 1.90486 1.90448 1.91236 1.91220 1.85412 2.13056 2.13592 2.01665 1.93658 1.93689 1.94713 1.87774 1.88131 1.88139 1.97387 1.83355 1.91923 1.93833 1.91790 1.87716 2.10173 2.10601 2.07528 2.10393 2.08165 2.09758 2.10625 2.08649 2.09044 2.09792 2.09217 2.09309 2.09534 2.09271 2.09513 2.08764 2.09777 2.09777 0.01944 -3.11059 3.11691 -0.01312 2.09957 -0.01714 -2.03241 -0.99823 -3.11495 1.15297 -3.13865 -1.00789 1.01275 1.00792 3.13868 -1.12387 -1.01344 1.11732 3.13796 3.14074 -1.01043 1.03109 -1.01116 1.12086 -3.12080 1.01618 -3.13498 -1.09346 3.13523 -1.01780 1.00565 1.00600 3.13616 -1.12358 -1.01594 1.11422 3.13766 -3.01592 -0.94914 1.09222 1.13297 -3.08343 -1.04207 -0.88486 1.18192 -3.05991 3.13860 1.00635 -1.01281 1.00665 -1.12560 3.13843 -1.01330 3.13763 1.11847 0.80345 -2.34974 -1.27581 1.85418 2.97138 -0.18181 1.04138 -1.04537 3.13944 -3.11376 1.08268 -1.01570 -1.08606 3.11038 1.01200 -0.91863 2.24248 1.13779 -1.98428 -3.07057 0.09055 -3.12087 0.01398 0.00154 3.13639 3.11945 -0.01980 -0.00291 3.14102 -0.00004 3.13600 -3.13483 0.00121 0.00279 -3.14128 -3.14115 -0.00203 -0.00012 3.14094 -3.13616 0.00490 -0.00125 3.14089 -3.14036 0.00178 -0.00008 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 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-0.00006 0.00007 0.00002 -0.00018 -0.00004 -0.00002 0.00012 -0.00009 -0.00002 -0.00004 0.00003 0.00019 0.00012 0.00005 -0.00002 -0.00013 0.00004 -0.00004 -0.00001 0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00007 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00008 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00011 -0.00004 -0.00009 -0.00002 0.00005 -0.00001 0.00005 -0.00006 -0.00001 0.00001 -0.00009 0.00002 0.00000 0.00004 0.00003 -0.00001 0.00001 -0.00003 0.00011 -0.00011 0.00004 0.00001 0.00006 -0.00002 -0.00002 -0.00002 -0.00002 -0.00007 -0.00003 0.00008 -0.00009 0.00012 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00008 0.00001 -0.00009 0.00005 0.00003 -0.00001 -0.00004 -0.00001 -0.00002 0.00010 0.00009 -0.00018 -0.00012 0.00001 0.00009 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00041 0.00054 -0.00024 -0.00012 -0.00167 -0.00165 -0.00172 -0.00102 -0.00100 -0.00107 0.00080 0.00073 0.00072 0.00072 0.00065 0.00064 0.00071 0.00064 0.00063 -0.00004 0.00010 0.00014 0.00004 0.00018 0.00021 0.00002 0.00016 0.00020 0.00024 0.00026 0.00027 0.00035 0.00038 0.00038 0.00030 0.00032 0.00033 0.00036 0.00018 0.00020 0.00027 0.00010 0.00011 0.00023 0.00006 0.00007 0.00056 0.00052 0.00054 0.00049 0.00045 0.00046 0.00053 0.00049 0.00050 0.00087 0.00075 0.00101 0.00088 0.00101 0.00089 0.00020 0.00020 0.00021 0.00022 0.00022 0.00023 0.00022 0.00022 0.00023 -0.00051 -0.00059 -0.00040 -0.00048 -0.00036 -0.00044 -0.00005 -0.00014 0.00003 -0.00007 0.00014 0.00000 0.00006 -0.00008 -0.00002 -0.00004 0.00007 0.00005 -0.00016 -0.00003 -0.00002 0.00011 -0.00007 -0.00002 -0.00005 0.00000 0.00016 0.00011 0.00004 -0.00001 2.40051 2.62465 2.78420 1.93015 2.92056 2.91770 2.09887 2.09857 2.92031 2.09738 2.09796 2.92396 2.09526 2.09030 2.92131 2.09851 2.09822 2.89516 2.09578 2.09405 2.91791 2.09618 2.09603 2.09107 2.09114 2.08935 2.88237 2.09162 2.09283 2.68178 2.67652 2.66725 2.07207 2.67310 2.07405 2.67559 2.07105 2.67043 2.07095 2.07072 2.13830 2.07888 2.06517 1.97098 1.90616 1.90575 1.91568 1.90686 1.85477 1.97792 1.90508 1.90772 1.90792 1.90734 1.85375 1.96616 1.91415 1.92451 1.91023 1.88673 1.85880 1.97725 1.90898 1.90850 1.90568 1.90546 1.85392 1.95621 1.89483 1.92816 1.87361 1.94101 1.86636 1.97210 1.90485 1.90446 1.91238 1.91218 1.85412 2.13064 2.13593 2.01656 1.93663 1.93692 1.94713 1.87771 1.88129 1.88137 1.97398 1.83365 1.91905 1.93821 1.91791 1.87725 2.10172 2.10603 2.07528 2.10394 2.08165 2.09757 2.10624 2.08652 2.09042 2.09790 2.09221 2.09306 2.09536 2.09269 2.09514 2.08764 2.09776 2.09779 0.01985 -3.11006 3.11667 -0.01324 2.09790 -0.01879 -2.03414 -0.99925 -3.11594 1.15189 -3.13785 -1.00716 1.01347 1.00863 3.13933 -1.12323 -1.01273 1.11796 3.13859 3.14069 -1.01032 1.03123 -1.01112 1.12104 -3.12059 1.01620 -3.13482 -1.09326 3.13547 -1.01753 1.00591 1.00636 3.13654 -1.12320 -1.01564 1.11454 3.13799 -3.01556 -0.94896 1.09241 1.13325 -3.08334 -1.04197 -0.88463 1.18197 -3.05984 3.13917 1.00687 -1.01227 1.00714 -1.12515 3.13889 -1.01277 3.13812 1.11898 0.80433 -2.34899 -1.27480 1.85506 2.97240 -0.18092 1.04158 -1.04517 3.13965 -3.11354 1.08289 -1.01547 -1.08584 3.11060 1.01224 -0.91914 2.24189 1.13739 -1.98476 -3.07092 0.09011 -3.12093 0.01383 0.00157 3.13632 3.11959 -0.01980 -0.00285 3.14094 -0.00006 3.13596 -3.13476 0.00126 0.00263 -3.14131 -3.14116 -0.00192 -0.00019 3.14092 -3.13621 0.00490 -0.00109 3.14100 -3.14032 0.00176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000009 0.005654 0.001110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.817923e-08 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 9 9 11 33 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 30 31 32 12 34 35 13 14 15 36 16 37 17 38 17 39 40 1.2704 1.3889 1.4734 1.0214 1.5455 1.544 1.1107 1.1105 1.5454 1.1099 1.1102 1.5473 1.1088 1.1061 1.5459 1.1105 1.1103 1.532 1.109 1.1081 1.5441 1.1092 1.1092 1.1066 1.1066 1.1056 1.5252 1.1068 1.1075 1.4191 1.4164 1.4115 1.0965 1.4145 1.0975 1.4159 1.096 1.4131 1.0959 1.0958 -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 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 9 9 11 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 1 1 2 8 8 8 30 30 31 2 2 2 12 12 34 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 33 33 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 2 7 7 30 31 32 31 32 32 12 34 35 34 35 35 13 14 14 15 36 36 16 37 37 17 38 38 17 39 39 16 40 40 122.5092 119.1135 118.3306 112.9297 109.2125 109.1918 109.7576 109.2583 106.2712 113.3264 109.1584 109.3031 109.316 109.2799 106.2104 112.6532 109.672 110.2681 109.4415 108.1083 106.4994 113.2873 109.3729 109.3498 109.1886 109.1761 106.2225 112.0868 108.5672 110.4708 107.3549 111.205 106.9351 112.9917 109.1404 109.1184 109.5701 109.561 106.2332 122.0721 122.3791 115.5454 110.9581 110.9758 111.5626 107.5867 107.7909 107.7956 113.0945 105.0548 109.9638 111.0583 109.8878 107.5533 120.4204 120.6654 118.9049 120.5464 119.2699 120.1826 120.6795 119.5468 119.7736 120.2019 119.8724 119.925 120.0543 119.9034 120.0421 119.6128 120.1936 120.1936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 33 33 9 9 9 33 33 33 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 26 26 27 27 6 6 6 28 28 28 29 29 29 2 2 34 34 35 35 11 11 14 14 11 11 13 13 12 12 36 36 12 12 37 37 13 13 38 38 14 14 39 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 9 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 1 7 1 7 12 34 35 12 34 35 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 1 2 1 2 1 2 30 31 32 30 31 32 30 31 32 13 14 13 14 13 14 15 36 15 36 16 37 16 37 17 38 17 38 17 39 17 39 16 40 16 40 15 40 15 1.1135 -178.224 178.5859 -0.7516 120.2967 -0.982 -116.4487 -57.1945 -178.4733 66.0601 -179.8314 -57.7479 58.0262 57.7494 179.8329 -64.393 -58.0658 64.0177 179.7918 179.9509 -57.8931 59.0774 -57.9354 64.2206 -178.8088 58.2228 -179.6212 -62.6507 179.6355 -58.3154 57.6192 57.6398 179.6889 -64.3765 -58.2092 63.8399 179.7745 -172.7994 -54.3819 62.5794 64.9147 -176.6678 -59.7065 -50.6987 67.7189 -175.3199 179.8288 57.6596 -58.0295 57.6769 -64.4923 179.8186 -58.058 179.7728 64.0837 46.0345 -134.6303 -73.0987 106.2366 170.2478 -10.417 59.6665 -59.8953 179.8766 -178.4054 62.0328 -58.1953 -62.2267 178.2115 57.9834 -52.6338 128.4846 65.1907 -113.6908 -175.9304 5.188 -178.8128 0.8008 0.0882 179.7019 178.7314 -1.1347 -0.1669 179.967 -0.0024 179.6797 -179.6125 0.0696 0.1598 -179.9822 -179.9744 -0.1164 -0.0066 179.9625 -179.6886 0.2805 -0.0713 179.9595 -179.9292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:10,8,6,4,3,17,15,16,5,13,14,7,11,12,9,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,17.1/rA:40O1NCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s2;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s2;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280269 0.000000 4.313542 4.986389 0.000000 5.184311 6.283437 1.534882 0.000000 2.794921 3.778884 1.532612 2.529970 0.000000 6.642128 7.519979 2.536134 1.534323 3.896130 0.000000 2.429781 2.457784 2.535004 3.897185 1.534343 5.071116 0.000000 7.669750 8.809450 3.901808 2.536397 5.066362 1.535287 6.396532 0.000000 1.219302 1.405253 3.874020 5.038198 2.508508 6.368641 1.516015 7.574472 0.000000 9.078612 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AuxInfo=1/0/N:10,8,6,4,3,17,15,16,5,13,14,7,11,12,9,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,17.1/rA:40O1NCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s2;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s2;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327345 0.000000 4.425210 4.962027 0.000000 5.392701 6.219134 1.545474 0.000000 2.979596 3.675474 1.543988 2.575212 0.000000 6.816648 7.517921 2.582254 1.545363 3.960198 0.000000 2.458747 2.472097 2.572570 3.955802 1.547256 5.154821 0.000000 7.912562 8.789297 3.965457 2.582015 5.157202 1.545883 6.501488 0.000000 1.270361 1.388882 3.930219 5.126207 2.554165 6.473244 1.532035 7.706842 0.000000 9.305420 10.082173 5.158829 3.960828 6.500274 2.576580 7.731391 1.544111 9.033248 0.000000 2.860169 1.473355 6.335386 7.506650 4.949640 8.872609 3.867954 10.080138 2.509839 11.425163 0.000000 3.980389 2.502014 7.366172 8.665423 6.100531 9.944760 4.801482 11.242644 3.597183 12.519428 1.525241 0.000000 4.134459 3.046865 7.380622 8.758932 6.247502 9.946385 4.841193 11.306085 3.810786 12.512752 2.555835 1.419138 0.000000 5.292275 3.655100 8.585666 9.873294 7.327742 11.148424 6.050009 12.439442 4.885304 13.713354 2.556572 1.416366 2.441958 0.000000 5.507475 4.392797 8.593930 10.018375 7.553859 11.133691 6.098573 12.534724 5.184218 13.682860 3.855578 2.458092 1.411458 2.821208 0.000000 6.426274 4.838608 9.653079 11.010368 8.473416 12.223993 7.100738 13.570288 6.022497 14.793303 3.859502 2.459987 2.824185 1.414541 2.445192 0.000000 6.519840 5.140014 9.659864 11.078963 8.575554 12.220287 7.124750 13.617204 6.149850 14.782120 4.370040 2.844959 2.451012 2.449518 1.415854 1.413145 0.000000 5.009032 5.043678 1.110677 2.179867 2.185612 2.808959 2.806043 4.253736 4.262893 5.275064 6.481787 7.441875 7.508190 8.567059 8.666505 9.602868 9.650343 0.000000 4.610366 5.270978 1.110527 2.179485 2.179046 2.811050 2.800419 4.251185 4.180950 5.275729 6.641358 7.516268 7.318349 8.800159 8.445406 9.762078 9.606954 1.777092 0.000000 5.213102 6.439096 2.178584 1.109896 2.799376 2.180529 4.241049 2.808915 5.210777 4.249889 7.621023 8.807380 8.855094 10.070049 10.134277 11.215843 11.248071 3.094353 2.531875 0.000000 5.567008 6.254420 2.180676 1.110186 2.803956 2.180277 4.245576 2.812918 5.276241 4.250541 7.481727 8.744004 9.013075 9.867099 10.320087 11.078048 11.285982 2.537132 3.095606 1.775486 0.000000 3.278823 3.732020 2.183079 2.807749 1.108764 4.252528 2.182974 5.280327 2.839324 6.684916 4.907995 6.208261 6.595645 7.316399 7.946492 8.558321 8.838435 2.547519 3.097207 3.124672 2.579163 0.000000 2.627388 4.021251 2.188760 2.825242 1.106132 4.266013 2.163660 5.295129 2.704920 6.698943 5.106016 6.282554 6.361771 7.573307 7.686347 8.719928 8.772751 3.104870 2.536961 2.594591 3.149891 1.774687 0.000000 7.212046 7.575020 2.815810 2.181702 4.254481 1.110480 5.279323 2.179768 6.683608 2.801149 8.980221 10.004280 10.045749 11.137064 11.194592 12.187909 12.217127 2.585402 3.141692 3.096996 2.535219 4.451534 4.803403 0.000000 6.939958 7.724460 2.809948 2.181302 4.248712 1.110344 5.271301 2.179504 6.628593 2.803895 9.093317 10.055594 9.899393 11.313216 11.018193 12.308699 12.176935 3.128997 2.581419 2.538838 3.096595 4.786917 4.457221 1.776221 0.000000 2.842328 3.081058 2.759723 4.210300 2.171810 5.227748 1.109039 6.640253 2.142601 7.763788 4.397455 5.073845 4.793742 6.390282 5.930400 7.286336 7.092151 3.072522 2.526348 4.414710 4.749816 3.089248 2.531571 5.404924 5.107397 0.000000 3.351344 2.549695 2.853735 4.285678 2.195720 5.329904 1.108119 6.731715 2.191616 7.869069 4.021635 4.846906 4.983809 5.949541 6.158566 6.967588 7.060916 2.635612 3.193508 4.812175 4.463464 2.526572 3.090421 5.220508 5.516745 1.781531 0.000000 8.028303 8.812201 4.251080 2.806184 5.271900 2.178229 6.679547 1.109250 7.804523 2.182237 10.059098 11.301238 11.501962 12.432809 12.775328 13.623780 13.784629 4.447060 4.783614 3.125536 2.580210 5.159290 5.470568 2.534805 3.093291 6.992594 6.845313 0.000000 7.788669 8.943557 4.248822 2.808704 5.270181 2.177888 6.675359 1.109176 7.760447 2.182064 10.163223 11.349281 11.376672 12.593335 12.623036 13.734145 13.750993 4.783894 4.436888 2.578751 3.136758 5.454539 5.173291 3.093259 2.531394 6.766996 7.075159 1.774427 0.000000 9.432423 10.275753 5.315406 4.283701 6.717061 2.842214 7.848946 2.197964 9.183360 1.106552 11.635329 12.646955 12.515580 13.886861 13.629705 14.903385 14.786967 5.491460 5.197803 4.475193 4.815022 7.071484 6.857500 3.160956 2.616413 7.723785 8.036611 3.108417 2.548651 0.000000 9.634055 10.162849 5.319222 4.283431 6.720120 2.844282 7.854583 2.198210 9.222703 1.106582 11.545723 12.605614 12.632478 13.742560 13.774070 14.803269 14.820755 5.201087 5.500799 4.814060 4.471163 6.846316 7.087287 2.615690 3.168525 7.925654 7.835969 2.547838 3.108414 1.785760 0.000000 10.101220 10.973177 6.098904 4.780694 7.354304 3.540248 8.661822 2.204899 9.902405 1.105635 12.278542 13.426416 13.458746 14.617410 14.657502 15.732608 15.754288 6.266152 6.264112 4.937212 4.940329 7.462961 7.476976 3.818733 3.819596 8.736220 8.835806 2.531525 2.530013 1.787321 1.787399 0.000000 3.229744 1.021397 4.966917 6.303267 3.890694 7.483936 2.593227 8.818211 2.086303 10.029074 2.154608 2.818653 3.334858 3.767800 4.522890 4.855007 5.170796 4.824196 5.294804 6.687820 6.322736 3.921007 4.472364 7.393208 7.703459 3.191396 2.225369 8.830950 9.094160 10.233218 10.000657 10.959586 0.000000 2.326421 2.059858 6.389060 7.447908 4.919275 8.877321 4.028770 10.005756 2.509445 11.402607 1.106835 2.182805 2.912274 3.249643 4.229303 4.471496 4.868119 6.717896 6.658170 7.400689 7.453021 4.922084 4.832817 9.119141 9.073680 4.501175 4.456888 10.006233 9.968446 11.593005 11.627357 12.210044 2.985717 0.000000 3.575537 2.124037 6.788998 7.862180 5.389554 9.251680 4.473249 10.392592 3.207896 11.761549 1.107488 2.168443 3.462953 2.632294 4.625908 4.044545 4.861514 6.859016 7.243997 8.029377 7.682947 5.121246 5.617736 9.304817 9.590126 5.176502 4.488746 10.255381 10.518043 12.066439 11.838409 12.577640 2.567130 1.786338 0.000000 3.460148 2.844998 6.615028 7.983969 5.532461 9.145817 4.155444 10.501028 3.220221 11.692668 2.751072 2.176664 1.096496 3.434102 2.179612 3.920665 3.445411 6.839818 6.455349 8.019337 8.332360 6.020671 5.563327 9.314399 9.030497 3.949992 4.466742 10.765847 10.523545 11.642719 11.865729 12.636766 3.255260 2.877831 3.817838 0.000000 5.606612 3.920606 8.832054 10.035648 7.531804 11.347930 6.380141 12.577070 5.198394 13.883631 2.758815 2.178041 3.437421 1.097541 3.918747 2.178853 3.442171 8.779093 9.174393 10.259538 9.907434 7.357299 7.811993 11.308970 11.615171 6.882812 6.224406 12.473355 12.754272 14.141142 13.888590 14.751001 4.010053 3.468134 2.369394 4.341198 0.000000 5.957231 5.087378 8.841779 10.283211 7.913910 11.317738 6.457135 12.739408 5.684423 13.825671 4.730366 3.448857 2.175832 3.917151 1.095953 3.438846 2.180354 8.947193 8.556534 10.365869 10.691691 8.434738 8.000013 11.405680 11.095077 6.102592 6.572347 13.069510 12.801130 13.684763 13.940107 14.816998 5.213240 4.999602 5.594401 2.508591 5.014690 0.000000 7.413316 5.758699 10.604387 11.947356 9.421602 13.162747 8.071854 14.499511 6.998326 15.723575 4.734175 3.449970 3.920075 2.178895 3.440024 1.095898 2.179130 10.505783 10.758955 12.182924 11.960445 9.435536 9.700165 13.086703 13.285846 8.309502 7.874537 14.509029 14.691061 15.866638 15.699336 16.657994 5.715676 5.360415 4.723938 5.016551 2.505901 4.346766 0.000000 7.555995 6.205065 10.614658 12.058765 9.583682 13.155907 8.108696 14.576704 7.191682 15.704139 5.465800 3.940739 3.444129 3.443612 2.183097 2.180657 1.095781 10.582365 10.507002 12.234642 12.300472 9.883253 9.783434 13.134517 13.067425 8.004477 8.020587 14.775918 14.718094 15.671022 15.728068 16.693603 6.188304 5.942020 5.936842 4.351237 4.348145 2.513686 2.512887 0.000000 1.8784074 0.0965820 0.0951953 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= 203 203 203 203 203 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55041 LenC2= 8531 LenP2D= 26846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.98D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 200 200 200 200 200 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -713.994339328605 -714.032116884363 -0.037777555757 -714.274811906321 -0.242695021958 -713.310451212892 0.964360693428 -714.313588374898 -1.003137162005 -714.412808187891 -0.099219812994 -714.414305666988 -0.001497479096 -714.414535848120 -0.000230181132 -714.414576419870 -0.000040571750 -714.414442406700 0.000134013170 -714.414441353752 0.000001052948 -714.414442889905 -0.000001536153 -714.414442890153 -0.000000000248 -714.414442931605 -0.000000041452 -714.414442936325 -0.000000004719 -714.414442936397 -0.000000000073 -714.414442936421 -0.000000000023 -714.414442936 17 7.112231589732e+02 -3.855788988910e+03 1.332895629662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38131820e-01 3.79117169e-02 -1.25289203e+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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000825577 -0.009445390 0.068951609 0.002179261 -0.000078847 0.013426471 0.001360025 0.000752317 0.005662757 -0.000068702 -0.000289913 -0.005690872 0.001661537 -0.001228583 0.000024506 -0.000995584 0.000031901 0.006099044 -0.005912970 -0.001254134 -0.001216676 -0.000985399 -0.000361923 -0.000333391 0.012523853 0.016721313 -0.067652694 -0.005702018 -0.001287901 0.002494380 -0.001821925 0.012028312 0.006141495 -0.002601770 0.012080738 0.001438863 -0.007660834 -0.002073622 0.007392038 0.002369600 0.002324074 -0.002774488 -0.002841104 -0.007994880 0.005340556 0.008249559 -0.000749810 -0.007500846 0.006036146 -0.008700066 -0.000777494 -0.000893229 0.002078318 -0.000474713 0.000414682 -0.002233391 -0.000271122 0.000482600 -0.001700121 -0.000261962 -0.000418244 0.001799977 -0.000279939 -0.000302235 -0.000185680 -0.001862147 -0.000518984 0.000840864 -0.002472348 -0.000542986 0.002196005 -0.000217639 0.000559551 -0.002231452 -0.000111329 0.000493276 -0.000658834 0.000440580 0.001645064 0.000098422 0.000682790 0.000529201 0.001355836 -0.000137491 0.001161774 -0.000906777 -0.000117159 0.001736747 -0.005595348 -0.003637957 -0.000895316 0.005554932 -0.004000525 -0.006031310 -0.001353032 0.003465389 -0.004731069 0.000113343 -0.007692439 -0.003623019 -0.003217826 -0.011095542 -0.001103989 -0.004398829 -0.000183989 -0.000495198 0.000831587 0.000918887 0.001030475 0.005736116 -0.002924745 -0.000851780 -0.003779590 0.002809962 0.004187631 -0.000494369 -0.003204524 0.003202258 -0.004323738 -0.000397294 0.068951609 0.009836983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -714.424363454969 -714.424824725466 -0.000461270497 -714.424824229844 0.000000495622 -714.424826149479 -0.000001919635 -714.424808671439 0.000017478040 -714.424807832415 0.000000839024 -714.424808913183 -0.000001080768 -714.424808908609 0.000000004574 -714.424808926583 -0.000000017974 -714.424808927844 -0.000000001261 -714.424808927906 -0.000000000062 -714.424808927884 0.000000000022 -714.424808928 12 7.105855437403e+02 -3.800633849295e+03 1.305569675078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -18.726328 -14.026621 -9.995862 -9.936327 -9.918777 -9.909969 -9.909247 -9.909168 -9.908791 -9.906444 -9.905713 -9.889573 -9.887718 -9.885357 -9.884269 -9.883570 -9.877149 -0.939589 -0.842218 -0.778342 -0.729815 -0.709882 -0.696684 -0.676776 -0.666772 -0.631926 -0.604512 -0.556312 -0.549016 -0.532031 -0.529400 -0.513297 -0.508652 -0.469688 -0.447083 -0.430638 -0.418252 -0.414816 -0.403861 -0.399946 -0.385382 -0.376499 -0.374061 -0.369795 -0.364321 -0.355227 -0.345104 -0.338143 -0.326169 -0.321250 -0.318279 -0.312395 -0.304441 -0.300451 -0.292387 -0.289997 -0.277279 -0.276042 -0.270314 -0.263433 -0.231003 -0.229352 -0.211572 -0.196893 -0.043269 -0.040720 -0.016677 0.054767 0.085438 0.088689 0.090328 0.094637 0.099131 0.106905 0.116862 0.120141 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1.192215 1.218828 1.243391 1.252052 1.271965 1.300399 1.339192 1.406660 1.450936 1.481337 1.523245 1.708830 22.303649 22.435320 22.520762 22.527388 22.553327 22.573044 22.610185 22.614804 22.641650 22.655847 22.665940 22.678950 22.683407 22.690610 22.772926 31.485502 41.568756 29.117695 22.045717 15.957788 15.957375 15.955653 15.955988 15.955134 15.955832 15.956342 15.954799 15.956214 15.958092 15.958140 15.958947 15.958210 15.958245 15.957735 2.441149 2.089759 1.516487 1.344718 1.422983 1.515504 1.604686 1.442230 1.537876 1.496147 1.505049 1.437126 1.466639 1.576188 1.256192 1.224357 1.084167 1.260802 1.014138 1.166548 1.318563 1.129045 1.244642 1.143735 1.157404 1.175067 1.056464 1.244199 1.203325 1.409120 1.635759 1.225543 1.075104 1.384225 1.347405 1.396942 1.367713 1.177254 1.248006 1.170099 1.080553 1.011225 1.522762 1.359151 1.152676 1.865731 2.270408 1.412995 1.415897 2.110085 1.238953 1.084503 1.439102 1.136790 1.140813 1.031155 1.290720 1.083078 1.095398 1.255326 1.147383 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2.787526 2.812928 2.861669 2.673729 2.711969 2.732671 3.355479 3.035729 2.807219 5.159309 57.408870 57.409342 57.413741 57.410604 57.406300 57.413561 57.407057 57.401575 57.395615 57.386152 57.382661 57.386604 57.384817 57.372014 57.381389 80.074391 105.844857 7.105855437403D+02 PT4312.300S Thu Feb 1 04:02:59 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.238935 -0.363598 -0.374782 -0.379964 -0.374340 -0.358783 -0.575131 -0.359604 0.256478 -0.709958 -0.579815 0.489474 -0.369105 -0.435619 -0.241406 -0.225122 -0.242877 0.190522 0.190807 0.197268 0.196647 0.217105 0.224570 0.190589 0.190906 0.235332 0.235331 0.197376 0.197540 0.212856 0.212711 0.218440 0.290720 0.254492 0.222147 0.279575 0.236247 0.231268 0.228423 0.232215 0.00000 -9.90997 -9.90925 -9.90917 -9.90879 -9.90644 -9.90571 -9.88957 -9.88772 -9.88536 -9.88427 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H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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0.209888 0.208964 0.215631 0.297386 0.266650 0.224414 0.247719 0.231198 0.226749 0.226456 0.229434 0.00000 2.01712938e-01 4.79694131e-03 -1.41636457e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5127 0.0122 -3.6000 3.6364 -95.9562 -98.5505 -112.0820 0.8066 -4.8414 -3.2885 6.2400 3.6458 -9.8858 0.8066 -4.8414 -3.2885 142.0580 5.3244 -3.4529 48.0636 5.3310 -19.4189 10.1222 5.1653 3.1807 -1.2907 -14089.3717 -528.4660 -437.1951 -101.7231 -162.3575 -18.0046 -47.2213 173.3660 -46.9313 -2373.2940 -2522.9068 -172.7892 -47.0267 39.3974 13.9124 0 -714.4248089 5.13E-9 1.514E-5 4.6392903,2.7105444,-7.3498347,0.5997132,-3.5994588,-2.4449478 C01 [X(C15H23N1O1)] 0.2017129 0.0047969 -1.4163646 @ -0.000006767 -0.000016653 -0.000077814 0.000009588 0.000022958 0.000022561 0.000011171 -0.000006849 -0.000007757 -0.000017137 0.000004385 0.000009532 -0.000005472 0.000016616 0.000008431 0.000014190 -0.000002807 0.000006058 0.000001578 -0.000008735 -0.000022765 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-0.000007799 0.000007225 -0.000003775 -0.000008664 -0.000011126 0.000000782 -0.000002086 -0.000000261 0.000002399 -0.000001024 -0.000001159 0.000002717 -0.000000266 -0.000007018 -0.000001700 0.000001662 0.000001754 -0.000002355 -0.000001406 -0.000001906 210.1665999999999 AuxInfo=1/0/N:10,8,6,4,3,17,15,16,5,13,14,7,11,12,9,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,17.1/rA:40O1NCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s2;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s2;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000245677 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:10,8,6,4,3,17,15,16,5,13,14,7,11,12,9,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,17.1/rA:40O1NCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s2;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s2;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8256.inp" -scrdir="/scratch/" chk=000245677-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 000245677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000105 0.000035 0.085496 0.027044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.230291e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1070.0538168310 216 500 216 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:10,8,6,4,3,17,15,16,5,13,14,7,11,12,9,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,17.1/rA:40O1NCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s2;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s2;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327346 0.000000 4.425209 4.962028 0.000000 5.392701 6.219135 1.545475 0.000000 2.979595 3.675474 1.543988 2.575213 0.000000 6.816649 7.517922 2.582255 1.545363 3.960199 0.000000 2.458747 2.472097 2.572570 3.955803 1.547257 5.154822 0.000000 7.912561 8.789297 3.965457 2.582014 5.157202 1.545882 6.501488 0.000000 1.270361 1.388883 3.930219 5.126208 2.554165 6.473245 1.532035 7.706842 0.000000 9.305420 10.082173 5.158830 3.960827 6.500275 2.576579 7.731391 1.544112 9.033248 0.000000 2.860170 1.473354 6.335386 7.506651 4.949640 8.872609 3.867954 10.080137 2.509840 11.425163 0.000000 3.980388 2.502013 7.366171 8.665423 6.100530 9.944760 4.801482 11.242644 3.597183 12.519428 1.525241 0.000000 4.134460 3.046865 7.380622 8.758932 6.247502 9.946386 4.841193 11.306085 3.810786 12.512752 2.555836 1.419139 0.000000 5.292275 3.655099 8.585665 9.873295 7.327741 11.148425 6.050009 12.439442 4.885305 13.713355 2.556572 1.416366 2.441959 0.000000 5.507476 4.392797 8.593930 10.018376 7.553859 11.133692 6.098573 12.534724 5.184218 13.682860 3.855578 2.458092 1.411457 2.821209 0.000000 6.426273 4.838607 9.653079 11.010368 8.473415 12.223993 7.100737 13.570287 6.022497 14.793302 3.859501 2.459987 2.824184 1.414540 2.445191 0.000000 6.519840 5.140013 9.659864 11.078964 8.575553 12.220287 7.124750 13.617204 6.149850 14.782119 4.370040 2.844959 2.451011 2.449517 1.415854 1.413145 0.000000 5.009033 5.043679 1.110678 2.179867 2.185612 2.808960 2.806043 4.253735 4.262894 5.275064 6.481787 7.441875 7.508191 8.567060 8.666505 9.602868 9.650343 0.000000 4.610365 5.270978 1.110527 2.179486 2.179046 2.811051 2.800419 4.251185 4.180950 5.275730 6.641358 7.516268 7.318349 8.800159 8.445406 9.762077 9.606954 1.777092 0.000000 5.213102 6.439097 2.178585 1.109896 2.799377 2.180529 4.241050 2.808915 5.210777 4.249888 7.621023 8.807380 8.855095 10.070050 10.134277 11.215843 11.248072 3.094353 2.531876 0.000000 5.567008 6.254420 2.180676 1.110186 2.803956 2.180278 4.245577 2.812918 5.276241 4.250541 7.481727 8.744004 9.013075 9.867099 10.320087 11.078048 11.285982 2.537132 3.095606 1.775487 0.000000 3.278822 3.732020 2.183079 2.807750 1.108763 4.252529 2.182974 5.280327 2.839324 6.684916 4.907994 6.208260 6.595645 7.316399 7.946492 8.558320 8.838435 2.547519 3.097207 3.124673 2.579163 0.000000 2.627387 4.021251 2.188760 2.825243 1.106133 4.266014 2.163661 5.295129 2.704919 6.698943 5.106015 6.282554 6.361771 7.573307 7.686346 8.719927 8.772750 3.104871 2.536961 2.594592 3.149892 1.774688 0.000000 7.212046 7.575020 2.815810 2.181701 4.254481 1.110480 5.279324 2.179767 6.683608 2.801149 8.980220 10.004279 10.045749 11.137064 11.194593 12.187908 12.217127 2.585401 3.141692 3.096996 2.535220 4.451534 4.803404 0.000000 6.939958 7.724461 2.809949 2.181302 4.248713 1.110345 5.271301 2.179505 6.628594 2.803894 9.093317 10.055594 9.899393 11.313217 11.018193 12.308699 12.176935 3.128997 2.581419 2.538838 3.096595 4.786918 4.457222 1.776221 0.000000 2.842327 3.081058 2.759723 4.210300 2.171810 5.227749 1.109038 6.640253 2.142601 7.763788 4.397455 5.073844 4.793742 6.390282 5.930400 7.286336 7.092151 3.072522 2.526348 4.414710 4.749816 3.089247 2.531571 5.404924 5.107397 0.000000 3.351344 2.549696 2.853734 4.285678 2.195720 5.329904 1.108119 6.731714 2.191616 7.869069 4.021635 4.846906 4.983810 5.949542 6.158566 6.967588 7.060916 2.635612 3.193508 4.812175 4.463464 2.526571 3.090421 5.220507 5.516745 1.781530 0.000000 8.028303 8.812202 4.251081 2.806183 5.271901 2.178229 6.679547 1.109250 7.804524 2.182237 10.059098 11.301238 11.501962 12.432810 12.775329 13.623780 13.784629 4.447060 4.783614 3.125536 2.580210 5.159290 5.470569 2.534806 3.093291 6.992594 6.845313 0.000000 7.788668 8.943557 4.248822 2.808703 5.270181 2.177888 6.675359 1.109176 7.760447 2.182064 10.163223 11.349280 11.376672 12.593335 12.623036 13.734145 13.750992 4.783893 4.436887 2.578750 3.136758 5.454539 5.173292 3.093259 2.531393 6.766995 7.075159 1.774427 0.000000 9.432423 10.275754 5.315406 4.283701 6.717062 2.842214 7.848947 2.197965 9.183360 1.106552 11.635329 12.646955 12.515581 13.886862 13.629706 14.903385 14.786967 5.491460 5.197804 4.475193 4.815022 7.071485 6.857501 3.160956 2.616413 7.723785 8.036611 3.108417 2.548651 0.000000 9.634055 10.162849 5.319223 4.283431 6.720121 2.844282 7.854584 2.198211 9.222703 1.106582 11.545724 12.605614 12.632478 13.742561 13.774071 14.803269 14.820755 5.201087 5.500800 4.814060 4.471164 6.846316 7.087288 2.615691 3.168525 7.925654 7.835969 2.547839 3.108414 1.785760 0.000000 10.101220 10.973177 6.098904 4.780693 7.354304 3.540248 8.661822 2.204899 9.902405 1.105636 12.278542 13.426416 13.458747 14.617410 14.657502 15.732608 15.754288 6.266152 6.264112 4.937212 4.940329 7.462961 7.476977 3.818733 3.819596 8.736221 8.835806 2.531525 2.530014 1.787321 1.787399 0.000000 3.229743 1.021396 4.966917 6.303267 3.890694 7.483937 2.593227 8.818211 2.086303 10.029074 2.154607 2.818653 3.334858 3.767800 4.522889 4.855007 5.170795 4.824196 5.294804 6.687821 6.322737 3.921007 4.472364 7.393208 7.703459 3.191395 2.225369 8.830951 9.094160 10.233218 10.000657 10.959586 0.000000 2.326421 2.059858 6.389060 7.447908 4.919275 8.877321 4.028770 10.005755 2.509445 11.402607 1.106836 2.182805 2.912274 3.249644 4.229303 4.471495 4.868119 6.717896 6.658170 7.400690 7.453021 4.922084 4.832817 9.119141 9.073680 4.501175 4.456888 10.006233 9.968446 11.593005 11.627357 12.210044 2.985717 0.000000 3.575537 2.124037 6.788998 7.862181 5.389554 9.251681 4.473250 10.392592 3.207897 11.761550 1.107489 2.168443 3.462954 2.632294 4.625908 4.044545 4.861514 6.859017 7.243998 8.029378 7.682947 5.121246 5.617737 9.304818 9.590127 5.176502 4.488746 10.255381 10.518043 12.066440 11.838410 12.577641 2.567130 1.786339 0.000000 3.460148 2.844998 6.615028 7.983969 5.532460 9.145817 4.155443 10.501027 3.220220 11.692668 2.751072 2.176664 1.096496 3.434102 2.179613 3.920665 3.445411 6.839818 6.455349 8.019337 8.332359 6.020670 5.563326 9.314398 9.030497 3.949992 4.466742 10.765846 10.523545 11.642719 11.865729 12.636765 3.255260 2.877830 3.817839 0.000000 5.606611 3.920605 8.832053 10.035648 7.531803 11.347931 6.380140 12.577069 5.198393 13.883630 2.758814 2.178041 3.437421 1.097541 3.918747 2.178853 3.442171 8.779093 9.174393 10.259538 9.907434 7.357298 7.811992 11.308969 11.615171 6.882812 6.224406 12.473355 12.754271 14.141142 13.888590 14.751001 4.010053 3.468133 2.369393 4.341198 0.000000 5.957231 5.087378 8.841779 10.283212 7.913910 11.317739 6.457135 12.739408 5.684423 13.825671 4.730366 3.448857 2.175832 3.917151 1.095953 3.438846 2.180354 8.947193 8.556534 10.365870 10.691692 8.434738 8.000013 11.405680 11.095077 6.102592 6.572348 13.069511 12.801130 13.684764 13.940108 14.816999 5.213240 4.999602 5.594402 2.508592 5.014690 0.000000 7.413315 5.758698 10.604387 11.947356 9.421602 13.162747 8.071853 14.499511 6.998325 15.723575 4.734175 3.449970 3.920075 2.178894 3.440023 1.095898 2.179129 10.505783 10.758955 12.182924 11.960444 9.435535 9.700164 13.086702 13.285846 8.309502 7.874537 14.509029 14.691060 15.866639 15.699336 16.657994 5.715675 5.360414 4.723937 5.016551 2.505901 4.346765 0.000000 7.555995 6.205065 10.614657 12.058766 9.583682 13.155908 8.108696 14.576704 7.191682 15.704139 5.465800 3.940739 3.444129 3.443612 2.183097 2.180657 1.095781 10.582365 10.507001 12.234643 12.300472 9.883252 9.783434 13.134516 13.067426 8.004477 8.020587 14.775918 14.718094 15.671022 15.728068 16.693603 6.188304 5.942020 5.936842 4.351237 4.348146 2.513686 2.512887 0.000000 C15H23NO 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 0 210.1665999999999 AuxInfo=1/0/N:10,8,6,4,3,17,15,16,5,13,14,7,11,12,9,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,14.3,15.3,17.1/rA:40O1NCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s2;s11;s12;s12;s13;s14;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s2;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8784073 0.0965820 0.0951953 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= 11026 NPrTT= 55041 LenC2= 8531 LenP2D= 26846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.98D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 200 200 200 200 200 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -714.015370451759 -713.986852440202 0.028518011557 -714.254407075852 -0.267554635650 -714.096437224901 0.157969850951 -714.385776432610 -0.289339207709 -714.423449549662 -0.037673117052 -714.424283444663 -0.000833895000 -714.424524234138 -0.000240789476 -714.424551496823 -0.000027262685 -714.424554804270 -0.000003307447 -714.424828397220 -0.000273592950 -714.424828677967 -0.000000280747 -714.424828654156 0.000000023811 -714.424828723215 -0.000000069059 -714.424828730457 -0.000000007242 -714.424828731194 -0.000000000737 -714.424828731266 -0.000000000071 -714.424828731265 0.000000000001 -714.424828731 18 7.105855365255e+02 -3.800634000026e+03 1.305569817938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 939524096 MDV= 664727777 LenX= 664727777 LenY= 664680680 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755587. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 2.68D+02 7.20D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 6.84D+01 2.57D+00. 120 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 2.24D-01 6.20D-02. 119 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 3.29D-05 5.47D-04. 56 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 1.05D-08 1.20D-05. 3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 8.47D-13 7.54D-08. 1 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 6.18D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 539 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.401 -7.777 147.782 17.911 10.560 130.170 320.617 -18.541 271.292 49.232 28.227 254.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2105.200S Thu Feb 1 04:12:05 2018 -18.72633 -14.02662 -9.99586 -9.93633 -9.91878 -9.90996 -9.90924 -9.90916 -9.90879 -9.90644 -9.90571 -9.88957 -9.88772 -9.88536 -9.88427 -9.88357 -9.87715 -0.93959 -0.84222 -0.77835 -0.72981 -0.70988 -0.69668 -0.67678 -0.66677 -0.63192 -0.60451 -0.55631 -0.54902 -0.53203 -0.52940 -0.51329 -0.50865 -0.46969 -0.44708 -0.43064 -0.41825 -0.41482 -0.40386 -0.39995 -0.38538 -0.37650 -0.37406 -0.36979 -0.36432 -0.35522 -0.34510 -0.33814 -0.32617 -0.32124 -0.31828 -0.31239 -0.30444 -0.30045 -0.29239 -0.29000 -0.27728 -0.27604 -0.27031 -0.26343 -0.23100 -0.22935 -0.21157 -0.19689 -0.04327 -0.04072 -0.01668 0.05477 0.08544 0.08869 0.09033 0.09464 0.09914 0.10691 0.11686 0.12015 0.12718 0.12937 0.13769 0.14120 0.14516 0.15084 0.15186 0.15470 0.15481 0.16294 0.16820 0.17749 0.18006 0.18143 0.18501 0.19211 0.19746 0.20017 0.20421 0.21435 0.21709 0.22534 0.22718 0.24071 0.24409 0.24890 0.25587 0.26295 0.26829 0.27642 0.27919 0.28323 0.29261 0.29515 0.30754 0.31052 0.31433 0.31571 0.32798 0.33194 0.34069 0.34617 0.35327 0.35590 0.36354 0.36831 0.37175 0.38011 0.38384 0.39204 0.40197 0.40510 0.40983 0.41903 0.42535 0.43494 0.43754 0.44516 0.45471 0.46433 0.47304 0.48962 0.49175 0.49955 0.50635 0.51321 0.52077 0.52728 0.54227 0.56756 0.59345 0.60649 0.62254 0.63086 0.65329 0.65912 0.68739 0.70817 0.73738 0.76882 0.77900 0.79811 0.82935 0.83596 0.85244 0.89439 0.90554 0.91091 0.93008 0.93409 0.95156 0.96845 0.97233 0.97769 0.99864 1.00844 1.01237 1.01729 1.03007 1.03645 1.06872 1.07645 1.08663 1.10494 1.11510 1.13339 1.13894 1.15996 1.16538 1.16879 1.18174 1.19222 1.21883 1.24340 1.25207 1.27197 1.30041 1.33920 1.40667 1.45095 1.48133 1.52325 1.70884 22.30365 22.43532 22.52076 22.52739 22.55333 22.57304 22.61019 22.61481 22.64165 22.65585 22.66594 22.67895 22.68341 22.69061 22.77293 31.48551 41.56876 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.272061 -0.376813 -0.363977 -0.372624 -0.372568 -0.351410 -0.545126 -0.356214 0.250842 -0.696148 -0.520417 0.487557 -0.368474 -0.444157 -0.226062 -0.217474 -0.241400 0.187221 0.188992 0.194531 0.189737 0.200479 0.240286 0.185973 0.188039 0.229870 0.205535 0.194816 0.196605 0.209878 0.208953 0.215627 0.297389 0.266617 0.224386 0.247736 0.231200 0.226771 0.226473 0.229414 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 O N C C C C C C C C C C C C C C C -0.272061 -0.079424 0.012235 0.011644 0.068197 0.022601 -0.109721 0.035208 0.250842 -0.061690 -0.029414 0.487557 -0.120738 -0.212958 0.000709 0.008998 -0.011986 0.00000 -2.32843021e-01 5.06366485e-01 -1.31772276e+00 2.38400901e+02 -7.77657326e+00 1.47781626e+02 1.79112596e+01 1.05600964e+01 1.30169848e+02 -5.0249 -0.0009 -0.0005 0.0007 5.8938 12.2040 17.2203 21.5109 23.4605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6655 20.8989 22.6084 40.1336 45.6642 67.2822 68.4708 97.6720 129.1819 138.3509 148.2088 181.5360 207.5994 221.5062 226.6043 279.5984 297.1787 331.4829 403.1437 411.6254 427.8552 465.8992 499.3730 560.7474 603.3443 611.2680 619.5051 701.1031 705.3126 722.6998 732.0770 754.0771 763.9278 808.4839 825.6355 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