Gaussian 09 GINC-KIMIK2076 CBGUSER 000003103 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.20939999999985 0 1 AuxInfo=1/0/N:9,20,21,16,18,17,19,12,14,13,15,4,5,6,7,10,11,3,8,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s1;s2;s8;s8;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21049.inp" -scrdir="/scratch/" chk=000003103.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000003103 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 R46 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 3 8 6 7 9 4 5 22 6 23 24 7 25 26 27 28 29 30 10 11 31 32 33 34 12 14 13 15 16 35 17 36 18 37 19 38 20 39 21 40 20 41 21 42 43 44 1.4218 1.421 1.4701 1.4699 1.4627 1.5254 1.526 1.0993 1.5282 1.0959 1.0986 1.5282 1.0983 1.0966 1.0968 1.0981 1.0981 1.0967 1.5147 1.5165 1.0999 1.0956 1.0956 1.0961 1.3835 1.3834 1.3826 1.3826 1.3948 1.0857 1.3948 1.0858 1.3949 1.0858 1.3948 1.0858 1.3947 1.0861 1.3947 1.0861 1.395 1.0861 1.395 1.0861 1.0859 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 1 1 1 4 4 5 3 3 3 6 6 23 3 3 3 7 7 25 2 2 2 4 4 27 2 2 2 5 5 29 1 1 1 10 10 11 2 2 2 32 32 33 8 8 12 8 8 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 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 9 9 9 10 10 10 11 11 11 12 12 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 21 21 21 8 7 9 9 4 5 22 5 22 22 6 23 24 23 24 24 7 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 10 11 31 11 31 31 32 33 34 33 34 34 12 14 14 13 15 15 16 35 35 17 36 36 18 37 37 19 38 38 20 39 39 21 40 40 20 41 41 21 42 42 18 43 43 19 44 44 111.5208 111.2606 110.4729 110.4749 109.0056 110.0047 110.9105 110.2479 109.4961 107.1636 111.3402 110.7489 109.6663 109.4533 109.9556 105.5145 111.3116 109.7423 109.7362 110.0917 110.1311 105.6747 111.0708 109.7459 110.8811 108.1468 109.6035 107.279 111.0772 110.8687 109.7719 109.6047 108.1365 107.2676 110.1008 111.7703 108.1816 112.9024 105.8154 107.7592 110.5608 110.557 112.2098 106.6023 108.3579 108.3549 119.1604 119.1759 121.6638 119.0987 119.1145 121.7867 119.168 121.615 119.2162 119.1066 121.6309 119.2616 119.1649 122.1801 118.651 119.1017 122.113 118.7823 120.0076 120.0084 119.9839 120.0037 120.0019 119.9944 120.0011 120.0229 119.9757 120.0004 120.0098 119.9896 119.9945 120.0047 120.0007 120.0009 120.0061 119.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 8 8 8 3 3 3 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 1 1 1 5 5 5 22 22 22 1 1 1 4 4 4 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 11 11 31 31 1 1 10 10 31 31 8 8 14 14 8 8 12 12 8 8 15 15 8 8 13 13 10 10 35 35 11 11 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 5 22 10 11 31 4 27 28 4 27 28 5 29 30 5 29 30 32 33 34 32 33 34 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 12 14 12 14 12 14 13 15 13 15 13 15 16 35 16 35 18 37 18 37 17 36 17 36 19 38 19 38 20 39 20 39 21 40 21 40 20 41 20 41 21 42 21 42 18 43 18 43 19 44 19 44 16 43 16 43 17 44 17 44 -89.2036 149.8033 31.4251 146.3625 -87.3109 31.1701 -58.9365 -178.4693 63.1909 177.9764 58.4436 -59.8962 58.9575 -63.1672 178.4982 -177.9565 59.9187 -58.4158 -59.3233 -177.1363 61.7735 177.1338 59.3208 -61.7694 -173.4567 64.5131 -51.5363 -52.6124 -174.6425 69.308 65.0504 -56.9797 -173.0292 172.8579 50.7326 -64.971 52.6133 -69.512 174.7844 -66.4801 171.3946 55.6909 55.9551 176.4384 -66.9119 178.7323 -60.7844 55.8653 -65.7975 54.6858 171.3355 -55.9716 66.8849 -176.4842 65.9513 -171.1922 -54.5613 -177.9139 -55.0575 61.5735 -149.9831 30.0007 84.3305 -95.6858 -33.3031 146.6806 150.0246 -30.0095 -85.1934 94.7725 31.2923 -148.7418 179.9892 0.3098 0.0059 -179.6736 -179.9812 0.7483 0.0021 -179.2684 179.9869 -0.3652 0.022 179.6699 -179.9837 -0.6181 -0.0188 179.3468 -0.0072 -179.9374 179.68 -0.2501 -0.0179 179.9187 -179.6742 0.2623 -0.0088 -179.8334 179.2876 -0.537 0.0115 179.8646 -179.3754 0.4777 0.0006 179.9811 179.9308 -0.0888 0.0112 -179.9819 -179.9254 0.0815 0.0075 -179.973 179.8322 -0.1483 -0.008 179.9852 -179.8611 0.132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13153 LenP2D= 41596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.25D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00218 0.00460 0.00650 0.00701 0.00862 0.01001 0.01264 0.01585 0.01738 0.01883 0.02114 0.02152 0.02156 0.02158 0.02159 0.02159 0.02160 0.02162 0.02188 0.02197 0.02210 0.02234 0.02252 0.02262 0.02306 0.02320 0.02381 0.03413 0.04184 0.04427 0.04900 0.05057 0.05109 0.05679 0.05933 0.06125 0.06255 0.06484 0.06950 0.07070 0.07511 0.07874 0.07940 0.08196 0.08593 0.08824 0.09101 0.09198 0.09358 0.12366 0.13607 0.15590 0.15875 0.15943 0.15995 0.16000 0.16000 0.16001 0.16002 0.16002 0.16007 0.16011 0.16023 0.16056 0.16179 0.16320 0.18509 0.19315 0.20828 0.21753 0.21995 0.22010 0.22023 0.22303 0.23499 0.23856 0.25028 0.27070 0.27790 0.28672 0.29007 0.29516 0.30008 0.30730 0.33733 0.33846 0.33864 0.33905 0.33947 0.34035 0.34040 0.34047 0.34098 0.34154 0.34170 0.34176 0.34283 0.34725 0.34827 0.35028 0.35263 0.35267 0.35269 0.35270 0.35281 0.35291 0.35316 0.35336 0.35833 0.36494 0.38387 0.39399 0.41695 0.42415 0.42796 0.43131 0.43444 0.46077 0.46561 0.46667 0.47099 0.47867 0.48257 0.48756 0.51690 RFO step: Lambda=-3.38849122D-09. 1 2 0.00068084 0.00000023 0.00000015 0.00000007 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 R46 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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.79526 2.79410 2.79888 2.80144 2.78728 2.91680 2.90132 2.10272 2.91847 2.09202 2.08945 2.91466 2.08915 2.08879 2.09013 2.12482 2.12400 2.08973 2.89780 2.89203 2.10470 2.08806 2.08792 2.11757 2.67997 2.67543 2.67402 2.68057 2.66820 2.07223 2.67423 2.07492 2.67207 2.06535 2.66533 2.07088 2.67335 2.07122 2.66986 2.07095 2.67094 2.07160 2.67745 2.07115 2.07118 2.07102 2.01243 1.94697 1.96058 1.96057 1.96402 1.84749 1.90666 1.92270 1.91123 1.91044 1.92149 1.94171 1.89768 1.90318 1.90963 1.88969 1.92800 1.89865 1.91500 1.91042 1.92369 1.88743 1.93595 1.89352 1.94249 1.91513 1.90605 1.86941 1.93730 1.94062 1.89230 1.90716 1.91564 1.86949 1.86562 1.94150 1.90493 1.98259 1.88238 1.88504 1.91527 1.91436 1.97973 1.88467 1.88392 1.88327 2.08987 2.11355 2.07883 2.10769 2.09688 2.07848 2.10438 2.08840 2.09035 2.10620 2.08538 2.09160 2.09939 2.07160 2.11217 2.10173 2.07640 2.10504 2.09708 2.09039 2.09571 2.09257 2.09485 2.09577 2.10191 2.08802 2.09325 2.09780 2.09322 2.09216 2.08476 2.09853 2.09989 2.08957 2.09694 2.09668 -1.26976 2.91241 0.85690 2.98102 -1.12873 0.94953 -1.02954 -3.13425 1.09641 3.03443 0.92971 -1.12281 1.02424 -1.10276 3.12964 -3.03972 1.11646 -0.93432 -0.99975 -3.06747 1.10873 3.07150 1.00378 -1.10321 -3.01762 1.15368 -0.92583 -0.96051 -3.07239 1.13128 1.14149 -0.97039 -3.04990 3.08602 0.98870 -1.07287 0.95828 -1.13903 3.08259 -1.14419 3.04168 0.98011 0.99343 3.08530 -1.15369 3.12824 -1.06308 0.98111 -1.09110 1.00077 3.04496 -0.98704 1.15938 -3.07858 1.10319 -3.03357 -0.98835 -3.10621 -0.95978 1.08544 2.92947 -0.25910 0.78136 -2.40722 -1.30731 1.78731 2.08127 -1.04240 -2.09600 1.06352 -0.00885 -3.13251 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0.00003 0.00006 0.00005 0.00005 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00008 -0.00009 -0.00005 -0.00005 0.00017 0.00012 0.00022 0.00016 0.00019 0.00014 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00003 -0.00009 -0.00005 -0.00004 0.00000 0.00008 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00006 -0.00001 0.00002 0.00003 0.00004 -0.00003 -0.00002 0.00000 -0.00002 0.00007 0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00004 -0.00008 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00004 0.00006 0.00005 0.00000 -0.00003 -0.00006 -0.00002 -0.00004 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00004 0.00006 -0.00001 -0.00011 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00012 0.00009 0.00008 0.00021 0.00014 0.00016 -0.00003 -0.00006 -0.00003 0.00007 0.00003 0.00006 -0.00004 -0.00006 -0.00005 -0.00013 -0.00014 -0.00014 -0.00004 -0.00005 -0.00004 0.00004 0.00004 0.00004 -0.00016 -0.00017 -0.00019 -0.00007 -0.00008 -0.00011 -0.00015 -0.00016 -0.00018 0.00011 0.00011 0.00012 0.00003 0.00003 0.00003 0.00013 0.00013 0.00013 0.00009 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 0.00012 0.00012 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00071 0.00088 0.00067 0.00085 0.00074 0.00091 0.00071 0.00057 0.00073 0.00059 0.00069 0.00055 0.00017 0.00013 0.00000 -0.00003 -0.00018 -0.00018 -0.00001 -0.00001 -0.00019 -0.00018 -0.00005 -0.00004 0.00017 0.00013 0.00003 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 0.00004 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00001 2.79522 2.79402 2.79891 2.80146 2.78731 2.91682 2.90133 2.10273 2.91846 2.09202 2.08945 2.91466 2.08916 2.08879 2.09013 2.12482 2.12400 2.08973 2.89782 2.89206 2.10470 2.08806 2.08792 2.11757 2.67999 2.67541 2.67401 2.68057 2.66819 2.07222 2.67423 2.07492 2.67208 2.06535 2.66534 2.07088 2.67337 2.07122 2.66986 2.07095 2.67093 2.07160 2.67745 2.07115 2.07118 2.07102 2.01240 1.94695 1.96055 1.96053 1.96407 1.84754 1.90665 1.92267 1.91117 1.91043 1.92145 1.94172 1.89769 1.90321 1.90961 1.88970 1.92801 1.89865 1.91500 1.91042 1.92369 1.88742 1.93595 1.89351 1.94248 1.91516 1.90605 1.86940 1.93731 1.94060 1.89230 1.90717 1.91563 1.86950 1.86566 1.94156 1.90492 1.98247 1.88241 1.88503 1.91527 1.91435 1.97971 1.88467 1.88392 1.88328 2.08988 2.11355 2.07883 2.10770 2.09686 2.07848 2.10437 2.08840 2.09036 2.10620 2.08538 2.09160 2.09941 2.07158 2.11217 2.10173 2.07642 2.10503 2.09709 2.09040 2.09569 2.09257 2.09485 2.09576 2.10190 2.08802 2.09327 2.09780 2.09322 2.09217 2.08476 2.09852 2.09990 2.08956 2.09694 2.09668 -1.26964 2.91250 0.85699 2.98123 -1.12860 0.94969 -1.02957 -3.13432 1.09638 3.03449 0.92974 -1.12275 1.02420 -1.10282 3.12959 -3.03985 1.11632 -0.93446 -0.99979 -3.06752 1.10868 3.07154 1.00382 -1.10317 -3.01778 1.15351 -0.92603 -0.96058 -3.07248 1.13117 1.14134 -0.97055 -3.05009 3.08613 0.98881 -1.07275 0.95831 -1.13901 3.08262 -1.14406 3.04181 0.98025 0.99353 3.08540 -1.15359 3.12834 -1.06297 0.98122 -1.09099 1.00088 3.04508 -0.98702 1.15939 -3.07855 1.10322 -3.03355 -0.98832 -3.10619 -0.95978 1.08546 2.93018 -0.25822 0.78203 -2.40637 -1.30657 1.78822 2.08198 -1.04183 -2.09527 1.06411 -0.00816 -3.13196 3.09210 -0.06112 -0.00361 3.12635 -3.09719 0.05235 -0.00211 -3.13576 -3.13074 0.01302 -0.00674 3.13701 3.12616 -0.01267 0.00206 -3.13678 0.00466 3.14121 -3.12529 0.01126 0.00624 -3.13811 -3.13752 0.00131 0.00684 -3.13696 3.14029 -0.00350 0.00312 3.14079 -3.14128 -0.00361 0.00005 3.13848 -3.13649 0.00195 -0.00100 3.14072 -3.13982 0.00190 -0.00577 3.13898 3.13803 -0.00040 -0.00365 3.13781 -3.14132 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002722 0.000681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.427643e-09 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 R46 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 3 8 6 7 9 4 5 22 6 23 24 7 25 26 27 28 29 30 10 11 31 32 33 34 12 14 13 15 16 35 17 36 18 37 19 38 20 39 21 40 20 41 21 42 43 44 1.4792 1.4786 1.4811 1.4825 1.475 1.5435 1.5353 1.1127 1.5444 1.107 1.1057 1.5424 1.1055 1.1053 1.1061 1.1244 1.124 1.1058 1.5334 1.5304 1.1138 1.105 1.1049 1.1206 1.4182 1.4158 1.415 1.4185 1.412 1.0966 1.4151 1.098 1.414 1.0929 1.4104 1.0959 1.4147 1.096 1.4128 1.0959 1.4134 1.0962 1.4168 1.096 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 1 1 1 4 4 5 3 3 3 6 6 23 3 3 3 7 7 25 2 2 2 4 4 27 2 2 2 5 5 29 1 1 1 10 10 11 2 2 2 32 32 33 8 8 12 8 8 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 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 9 9 9 10 10 10 11 11 11 12 12 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 21 21 21 8 7 9 9 4 5 22 5 22 22 6 23 24 23 24 24 7 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 10 11 31 11 31 31 32 33 34 33 34 34 12 14 14 13 15 15 16 35 35 17 36 36 18 37 37 19 38 38 20 39 39 21 40 40 20 41 41 21 42 42 18 43 43 19 44 44 115.3035 111.5533 112.3327 112.3323 112.5298 105.8536 109.2434 110.1623 109.5052 109.4603 110.0933 111.2516 108.7288 109.0444 109.4136 108.2712 110.4661 108.7848 109.7213 109.4592 110.2195 108.1416 110.9215 108.4906 111.2967 109.7289 109.2086 107.1094 110.9991 111.1894 108.4208 109.2721 109.7582 107.1137 106.8922 111.2399 109.1444 113.5938 107.8526 108.0048 109.7368 109.6845 113.4303 107.9835 107.9406 107.9033 119.7406 121.0976 119.108 120.7619 120.1423 119.088 120.5721 119.6563 119.7683 120.6766 119.4832 119.84 120.2862 118.6939 121.0183 120.4205 118.9692 120.6101 120.1536 119.7707 120.0751 119.8953 120.026 120.0785 120.4305 119.6348 119.9345 120.195 119.9328 119.8719 119.4481 120.2368 120.3149 119.7233 120.1458 120.1308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 8 8 8 3 3 3 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 1 1 1 5 5 5 22 22 22 1 1 1 4 4 4 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 11 11 31 31 1 1 10 10 31 31 8 8 14 14 8 8 12 12 8 8 15 15 8 8 13 13 10 10 35 35 11 11 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 5 22 10 11 31 4 27 28 4 27 28 5 29 30 5 29 30 32 33 34 32 33 34 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 12 14 12 14 12 14 13 15 13 15 13 15 16 35 16 35 18 37 18 37 17 36 17 36 19 38 19 38 20 39 20 39 21 40 21 40 20 41 20 41 21 42 21 42 18 43 18 43 19 44 19 44 16 43 16 43 17 44 17 -72.752 166.869 49.0969 170.7999 -64.6717 54.4041 -58.9881 -179.5796 62.8197 173.8599 53.2684 -64.3323 58.6849 -63.1836 179.3153 -174.163 63.9686 -53.5325 -57.2815 -175.753 63.5253 175.9838 57.5123 -63.2093 -172.8971 66.1009 -53.0463 -55.0331 -176.0352 64.8176 65.4027 -55.5994 -174.7466 176.8157 56.6485 -61.4706 54.9055 -65.2617 176.6191 -65.5573 174.2755 56.1563 56.9195 176.7744 -66.1018 179.235 -60.9101 56.2137 -62.5153 57.3397 174.4635 -56.5535 66.4274 -176.3898 63.2082 -173.8108 -56.628 -177.9725 -54.9916 62.1913 167.8463 -14.8454 44.7684 -137.9234 -74.9031 102.4052 119.2481 -59.7249 -120.0919 60.9352 -0.507 -179.4799 177.1547 -3.5095 -0.2073 179.1285 -177.4457 3.0099 -0.1207 -179.6651 -179.3672 0.7562 -0.3836 179.7398 179.106 -0.7334 0.116 -179.7235 0.2672 179.9782 -179.0678 0.6432 0.3562 -179.8027 -179.7676 0.0734 0.3915 -179.7349 179.9251 -0.2012 0.1784 179.9549 -179.9848 -0.2083 0.0028 179.8218 -179.7073 0.1116 -0.0577 179.9493 -179.8986 0.1083 -0.3308 179.8504 179.7959 -0.0229 -0.2077 179.7854 -179.9844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.20939999999985 AuxInfo=1/0/N:9,20,21,16,18,17,19,12,14,13,15,4,5,6,7,10,11,3,8,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s1;s2;s8;s8;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.185661 0.000000 1.421843 2.922249 0.000000 2.400231 2.472182 1.525398 0.000000 2.415533 2.472200 1.525992 2.503332 0.000000 3.756325 1.470069 2.521636 1.528155 2.900188 0.000000 3.765686 1.469925 2.521737 2.899877 1.528204 2.426708 0.000000 1.420996 5.214351 2.350152 3.118907 3.627296 4.481691 4.838236 0.000000 5.613567 1.462739 4.290915 3.771394 3.771416 2.409341 2.409252 6.567472 0.000000 2.406852 6.308905 3.601781 4.023296 4.818361 5.511749 6.098574 1.514690 7.702437 0.000000 2.432564 6.002207 3.135807 4.268140 4.116603 5.420459 5.305385 1.516472 7.272573 2.526218 0.000000 3.633088 7.211243 4.621955 4.794262 5.984010 6.206110 7.137577 2.500076 8.530461 1.383467 3.286346 0.000000 3.652284 6.823659 4.111532 5.070555 5.192684 6.080126 6.178958 2.500136 7.973007 3.292867 1.382628 3.526537 0.000000 2.759820 6.685804 4.133426 4.583455 5.044878 6.105346 6.448375 2.500207 8.134679 1.383388 3.386568 2.415999 4.382785 0.000000 2.796021 6.260936 3.528647 4.911238 4.019687 5.992408 5.309232 2.500327 7.532591 3.377463 1.382614 4.365664 2.416036 3.770630 0.000000 4.755375 8.339939 5.844766 5.905171 7.142185 7.343872 8.341276 3.781824 9.675759 2.395913 4.527558 1.394806 4.754447 2.789737 5.454085 0.000000 4.781461 7.786560 5.177594 6.281508 6.032291 7.173369 6.962623 3.781910 8.859201 4.531965 2.394452 4.749371 1.394824 5.472135 2.789763 5.851398 0.000000 4.126926 7.890052 5.466689 5.735344 6.376069 7.258920 7.759796 3.781986 9.328714 2.395911 4.600947 2.789693 5.420175 1.394926 4.990725 2.415919 6.452001 0.000000 4.164276 7.298525 4.728058 6.153654 5.057990 7.099212 6.203833 3.782019 8.465086 4.593765 2.394402 5.401704 2.789666 4.995297 1.394849 6.432750 2.415915 6.095661 0.000000 4.952870 8.641867 6.198690 6.310845 7.309970 7.811644 8.614735 4.281295 10.037449 2.766605 5.067934 2.415919 5.574599 2.416153 5.715986 1.394749 6.616291 1.394991 6.735798 0.000000 4.986367 7.999067 5.434438 6.748063 5.974911 7.627157 6.973793 4.281268 9.084693 5.066369 2.764796 5.561154 2.415817 5.728537 2.416065 6.604938 1.394670 6.746640 1.394976 7.135934 0.000000 2.084677 3.332941 1.099320 2.157464 2.127733 2.801807 2.779313 2.437153 4.500779 3.893598 2.810260 4.740669 3.501991 4.682385 3.336839 6.074812 4.472485 6.029509 4.344414 6.621560 4.827908 0.000000 2.705627 3.412944 2.170772 1.095884 3.461756 2.156777 3.886291 2.918855 4.560515 3.653856 4.159920 4.137319 4.747526 4.444427 5.072369 5.244393 6.046258 5.489894 6.304540 5.832249 6.720225 2.483446 0.000000 2.590010 2.774760 2.159064 1.098552 2.818733 2.165171 3.349641 3.505230 4.102281 4.082352 4.808074 4.924867 5.757804 4.340966 5.343789 5.850191 7.003768 5.367887 6.667611 6.042011 7.396335 3.064120 1.746944 0.000000 2.604962 2.777942 2.160344 2.821560 1.098270 3.353063 2.166733 3.996491 4.105172 4.921689 4.662432 6.168140 5.872552 4.859671 4.469019 7.182158 6.762401 6.095470 5.587155 7.151215 6.640507 3.041955 3.829557 2.695098 0.000000 2.713071 3.418930 2.158985 3.454307 1.096554 3.885085 2.165947 3.778935 4.569131 5.026957 3.868454 6.241563 4.949980 5.219081 3.450043 7.417350 5.574174 6.580295 4.297994 7.562456 5.296995 2.424443 4.296826 3.821820 1.749107 0.000000 4.530273 2.110330 3.455538 2.140609 3.886582 1.096781 3.376912 5.188140 2.644966 6.025460 6.270239 6.584959 6.883723 6.593701 6.936349 7.612154 8.045447 7.619688 8.090554 8.080532 8.588694 3.795895 2.469142 2.438617 4.158481 4.918698 0.000000 4.132178 2.125489 2.819008 2.160351 3.324670 1.098106 2.719367 4.606453 2.674257 5.776276 5.334686 6.351665 5.774003 6.562631 5.989084 7.580614 6.777682 7.758244 6.961854 8.209153 7.314494 2.653699 2.460251 3.067254 4.036843 4.124847 1.767548 0.000000 4.140776 2.125200 2.818705 3.323821 2.160399 2.718951 1.098093 4.970693 2.674152 6.365593 5.211354 7.307528 5.882878 6.898490 5.268036 8.596518 6.542343 8.251699 5.995588 9.013732 6.593423 2.628285 4.127120 4.033623 3.068126 2.466040 3.720489 2.549958 0.000000 4.543808 2.110489 3.455700 3.886542 2.140476 3.377108 1.096725 5.715999 2.645027 6.936079 6.097189 8.055584 7.034245 7.137146 5.893746 9.222056 7.717721 8.431727 6.694786 9.388801 7.565391 3.766965 4.919575 4.155113 2.439657 2.484679 4.203773 3.720840 1.767364 0.000000 2.050491 4.979114 2.387695 2.760098 3.870757 3.996065 4.806836 1.099941 6.227397 2.100546 2.127701 2.575920 2.601233 3.302986 3.330728 3.939904 3.969190 4.449438 4.481244 4.701536 4.734105 2.237945 2.252834 3.359712 4.383042 4.195096 4.615172 3.968340 4.821226 5.801916 0.000000 6.167981 2.113203 4.908377 4.070992 4.579374 2.661778 3.368664 7.079792 1.095608 8.089542 7.936686 8.822788 8.613071 8.517242 8.311603 9.893609 9.589633 9.622122 9.319868 10.259490 9.914645 5.189130 4.730569 4.263867 4.789739 5.479626 2.423413 3.026568 3.693186 3.641312 6.654570 0.000000 6.172079 2.113180 4.908388 4.579346 4.070849 3.368775 2.661663 7.247665 1.095639 8.388844 7.880139 9.318766 8.663788 8.698304 7.968188 10.450312 9.476449 9.901048 8.845074 10.714807 9.559937 5.180330 5.472194 4.786412 4.266224 4.742861 3.641189 3.693367 3.026608 2.423456 7.032065 1.756914 0.000000 5.928749 2.133788 4.526230 4.132906 4.133018 2.706008 2.705923 6.720747 1.096073 7.965392 7.270314 8.715783 7.808025 8.548171 7.579085 9.936530 8.601064 9.789868 8.393843 10.424720 8.872747 4.466945 4.786667 4.698995 4.701507 4.793837 3.042987 2.504249 2.504133 3.042781 6.283891 1.777122 1.777114 0.000000 4.001551 7.236443 4.729728 4.839691 6.187668 6.108550 7.191776 2.719963 8.461293 2.160471 3.327852 1.085743 3.184998 3.405096 4.596316 2.145391 4.411462 3.875354 5.517432 3.394442 5.441383 4.626604 4.039326 5.173153 6.538397 6.454024 6.475690 6.078095 7.216520 8.178665 2.404862 8.743817 9.321169 8.521305 0.000000 4.010081 6.946530 4.366658 5.028455 5.638371 6.002951 6.506805 2.719222 8.044431 3.339991 2.159908 3.196658 1.085778 4.616406 3.404871 4.429580 2.145924 5.542071 3.875370 5.465279 3.394693 3.734034 4.487933 5.752510 6.330952 5.578584 6.683206 5.631549 6.191417 7.455189 2.419017 8.576856 8.838828 7.844215 2.552858 0.000000 2.474726 6.289874 3.854977 4.479379 4.464601 5.943454 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5.347512 1.530398 7.155310 2.563627 0.000000 3.746304 7.829411 5.020872 5.567564 6.138597 7.049667 7.496336 2.553490 9.256767 1.418177 3.025022 0.000000 3.577459 6.189528 3.723726 4.259161 5.087940 5.175480 5.861392 2.561185 7.328386 3.659453 1.415029 3.821806 0.000000 2.723027 6.679860 4.168213 4.773558 4.827889 6.273691 6.312449 2.568761 8.153869 1.415775 3.773470 2.443170 4.976252 0.000000 3.068982 6.485706 3.699676 4.925461 4.546077 5.961435 5.665136 2.556258 7.748351 3.156585 1.418499 3.532226 2.442554 4.136552 0.000000 4.868046 8.996491 6.240610 6.765310 7.230960 8.284400 8.657642 3.857033 10.448039 2.457999 4.394548 1.411951 5.202128 2.825125 4.698343 0.000000 4.759856 7.062771 4.778226 5.423299 5.983450 6.114185 6.607383 3.864819 8.065928 4.851347 2.459311 4.828622 1.415140 6.169431 2.826729 6.121156 0.000000 4.131938 8.017933 5.578021 6.130683 6.157194 7.637304 7.656023 3.866534 9.486773 2.454182 4.937949 2.818824 6.100058 1.413997 5.164459 2.442351 7.224630 0.000000 4.382545 7.316405 4.751559 5.954653 5.520946 6.786264 6.425462 3.855704 8.442381 4.479325 2.455103 4.600464 2.820653 5.508738 1.410432 5.697454 2.447151 6.449374 0.000000 5.027832 9.084779 6.479115 7.010635 7.244378 8.546991 8.732880 4.376415 10.556342 2.843896 5.196434 2.449826 6.201171 2.453895 5.407719 1.414678 7.211852 1.413403 6.539098 0.000000 5.087313 7.583863 5.215899 6.172282 6.173734 6.858686 6.865703 4.371591 8.594484 5.186114 2.841275 5.159255 2.447802 6.393837 2.450899 6.339918 1.412831 7.376864 1.416847 7.361650 0.000000 2.123923 3.358004 1.112712 2.183445 2.175685 2.813945 2.813131 2.681668 4.580284 4.131322 2.629676 5.176113 3.056760 4.786512 3.214516 6.495130 3.902929 6.189006 4.019779 6.930744 4.318948 0.000000 2.845511 3.439624 2.201516 1.107049 3.497011 2.174038 3.926397 2.940607 4.620019 4.210189 3.648494 5.168065 3.689581 4.824207 4.853509 6.407972 4.908502 6.136588 5.829323 6.828200 5.857038 2.511386 0.000000 2.705696 2.761742 2.168160 1.105689 2.789835 2.177807 3.331238 3.480844 4.094583 4.422718 4.576453 5.657616 5.065329 4.491936 5.534978 6.702607 6.321971 5.755515 6.697833 6.749610 7.042782 3.088223 1.793215 0.000000 2.598359 2.768462 2.161604 2.792512 1.105533 3.336735 2.176511 4.054341 4.101017 4.829726 4.877039 6.231820 5.797215 4.546419 5.185547 7.180936 6.820173 5.779511 6.299599 6.994059 7.040963 3.081900 3.815346 2.601796 0.000000 2.653348 3.448291 2.173542 3.485278 1.105341 3.920982 2.186123 3.965891 4.632970 4.883820 4.232106 6.157402 5.171373 4.892875 4.140687 7.206311 5.905208 6.159511 5.017211 7.212580 5.839258 2.482198 4.343239 3.803165 1.790239 0.000000 4.677408 2.110951 3.491640 2.182138 3.922912 1.106050 3.397295 5.277075 2.640690 6.531643 5.885005 7.618350 5.857228 6.867781 6.885401 8.811922 6.832969 8.174902 7.727117 9.063783 7.708443 3.826550 2.512649 2.494404 4.148150 4.964353 0.000000 4.217410 2.160479 2.820927 2.189079 3.360958 1.124404 2.757492 4.750622 2.779022 6.208222 4.913921 7.231714 4.768370 6.774142 5.754047 8.551064 5.504875 8.169665 6.372155 8.969987 6.265483 2.642116 2.482913 3.102566 4.043950 4.167858 1.794265 0.000000 4.158652 2.159985 2.824430 3.369621 2.187826 2.758985 1.123975 5.194236 2.775458 6.512970 5.207699 7.698144 5.550226 6.817919 5.435841 8.939542 6.083337 8.193910 5.970933 9.163283 6.280107 2.648075 4.182053 4.044904 3.101153 2.491498 3.757217 2.588977 0.000000 4.579632 2.111067 3.486763 3.921809 2.180584 3.396193 1.105835 5.907144 2.642713 6.985784 6.272644 8.316823 6.878695 6.925410 6.441119 9.405863 7.581872 8.201598 7.178388 9.360330 7.720437 3.825434 4.966485 4.136861 2.488998 2.536455 4.209378 3.757163 1.793795 0.000000 2.122917 5.218378 2.718132 2.799473 4.159932 4.225301 5.201413 1.113761 6.569554 2.153858 2.153205 2.934004 2.603146 3.152415 3.452191 4.218143 4.016524 4.374077 4.608138 4.808463 4.836008 2.930612 2.243667 3.115459 4.408747 4.599489 4.730752 4.412835 5.408825 6.178038 0.000000 6.255673 2.120661 4.932622 4.086205 4.606946 2.689010 3.409152 7.190074 1.104955 8.429924 7.712584 9.645806 7.799057 8.564340 8.450961 10.815152 8.606323 9.865565 9.194872 10.919361 9.271273 5.246043 4.755762 4.228366 4.754229 5.526982 2.395197 3.124227 3.790496 3.644091 6.862082 0.000000 6.225248 2.119942 4.931605 4.605164 4.087645 3.407286 2.690795 7.395858 1.104878 8.583605 7.842268 9.888388 8.146747 8.584152 8.301985 11.026027 8.870123 9.875018 9.005394 11.025328 9.277048 5.246586 5.514945 4.743486 4.233496 4.776757 3.641298 3.793848 3.121579 2.398349 7.334899 1.787606 0.000000 6.102608 2.178444 4.646601 4.252148 4.248454 2.800914 2.799288 7.018597 1.120569 8.393590 7.200855 9.566077 7.217594 8.689723 7.745377 10.829143 7.779801 10.065177 8.265271 11.059049 8.285660 4.618895 4.920225 4.765248 4.767478 4.927189 3.069539 2.657156 2.650263 3.069022 6.856120 1.799831 1.799344 0.000000 4.142958 8.032096 5.219151 5.728144 6.473485 7.122667 7.719058 2.748525 9.402435 2.180057 2.740405 1.096575 3.180377 3.437310 3.345887 2.175669 4.044328 3.915316 4.174994 3.441482 4.476012 5.160166 5.180487 5.997009 6.728538 6.494688 7.684208 7.145545 7.778938 8.615728 2.976740 9.787939 10.112768 9.596012 0.000000 3.820444 6.054035 3.841748 3.960002 5.326815 4.853680 5.993737 2.761694 7.150023 3.886205 2.176530 4.046110 1.098002 5.186168 3.437438 5.411593 2.180490 6.310151 3.918651 6.411044 3.441832 3.312906 3.157855 4.739699 5.959701 5.624189 5.356390 4.478318 5.760621 7.066663 2.334323 7.473109 8.055289 7.073507 3.403848 0.000000 2.307094 5.892625 3.633402 4.251009 4.034689 5.672532 5.514836 2.756059 7.355298 2.164437 4.053949 3.427723 5.291118 1.092936 4.398313 3.917970 6.509593 2.187837 5.800306 3.449376 6.725080 4.426380 4.534122 3.848788 3.596210 4.157953 6.286460 6.281862 6.137117 6.037032 3.330832 7.784812 7.700446 7.965197 4.331982 5.486072 0.000000 2.919494 6.575037 3.791370 5.144325 4.362704 6.246544 5.642516 2.742155 7.891726 2.990715 2.172289 3.539301 3.431339 3.635755 1.095862 4.511860 3.922550 4.583122 2.182726 4.965435 3.447772 3.561348 5.248648 5.585898 4.847603 3.811749 7.201451 6.197476 5.558967 6.286000 3.808885 8.634702 8.326484 7.999267 3.668177 4.336361 3.826107 0.000000 5.854859 9.963272 7.180760 7.677071 8.232942 9.177421 9.633954 4.727572 11.399422 3.447950 5.052006 2.175256 5.672876 3.921151 5.314115 1.096044 6.438023 3.437811 6.124020 2.180985 6.643440 7.341622 7.225806 7.667660 8.235275 8.187780 9.680708 9.375887 9.854327 10.412821 5.010068 11.752542 12.015968 11.733867 2.500635 5.868701 5.013963 5.232374 0.000000 5.662798 7.561993 5.536703 5.973117 6.778626 6.508962 7.240191 4.740678 8.442441 5.751111 3.450002 5.638979 2.180752 7.103415 3.922623 6.907623 1.095898 8.146350 3.441934 8.069207 2.179238 4.627877 5.344988 6.917186 7.641851 6.784663 7.118385 5.787048 6.647154 8.244217 4.694677 8.908263 9.312936 8.062664 4.758276 2.509866 7.454914 5.018432 7.130859 0.000000 4.743940 8.346452 6.135784 6.662610 6.497862 8.118676 7.985198 4.742661 9.791614 3.444060 5.879191 3.915055 7.089468 2.175795 6.036689 3.437257 8.226730 1.096245 7.333671 2.178492 8.335113 6.856620 6.794775 6.148920 5.959621 6.493615 8.630167 8.751268 8.625889 8.409728 5.243611 10.158859 10.079877 10.455219 5.011532 7.293948 2.519315 5.343284 4.346268 9.168368 0.000000 5.096983 7.982781 5.499614 6.816899 6.045378 7.604221 6.947024 4.730690 9.076447 5.190412 3.446839 5.291310 3.916656 6.065866 2.175601 6.232367 3.439992 6.897470 1.096003 6.979414 2.180718 4.805545 6.795640 7.523500 6.806181 5.370590 8.594300 7.199583 6.466837 7.579290 5.580225 9.901701 9.544583 8.882687 4.955993 5.014653 6.333676 2.515337 6.622459 4.347557 7.708791 0.000000 6.089398 10.103356 7.546040 8.057621 8.252912 9.594660 9.752864 5.472344 11.574065 3.939914 6.260610 3.443768 7.241156 3.447639 6.402325 2.182699 8.204010 2.182385 7.471461 1.096019 8.308608 8.017862 7.879201 7.739111 7.943024 8.196890 10.084160 10.046590 10.212275 10.338525 5.879160 11.921081 12.013428 12.107846 4.347191 7.446056 4.358123 5.918187 2.515873 9.043311 2.513660 7.836928 0.000000 6.148327 8.412559 6.199960 7.150462 7.076177 7.717146 7.656623 5.467519 9.324955 6.248394 3.937208 6.136638 3.442350 7.447315 3.443597 7.248831 2.179990 8.384586 2.183447 8.305164 1.095935 5.244720 6.836142 8.061240 7.990445 6.683007 8.562897 7.030252 6.966132 8.470778 5.910854 10.025850 9.994235 8.915223 5.400981 4.348663 7.787223 4.354233 7.457033 2.512462 9.339999 2.512860 9.210344 0.000000 0.4047321 0.1892531 0.1448919 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= 247 247 247 248 248 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13084 LenP2D= 41261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.56D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 247 248 248 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -866.222918176035 -866.349854569639 -0.126936393604 -866.567670413765 -0.217815844126 -866.570007225798 -0.002336812034 -866.577061325096 -0.007054099298 -866.577590744506 -0.000529419410 -866.577618660857 -0.000027916351 -866.577623223976 -0.000004563119 -866.577672447397 -0.000049223421 -866.577678304232 -0.000005856835 -866.577676939371 0.000001364861 -866.577678602405 -0.000001663035 -866.577678609874 -0.000000007468 -866.577678610260 -0.000000000387 -866.577678610404 -0.000000000144 -866.577678610433 -0.000000000029 -866.577678610 16 8.634477930091e+02 -5.284535169073e+03 1.920005318114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.76623842e-01 -4.73095790e-01 6.32319571e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009754328 0.004954520 -0.028091935 0.003813964 0.004710205 -0.002643641 0.027479151 0.000143345 0.000560851 0.003292826 0.004682712 0.003503973 -0.004102949 0.000054375 -0.006385180 -0.004751068 0.009142796 -0.005691202 -0.004991946 0.006356122 -0.009082854 -0.012586897 0.004309523 0.017519054 0.004589321 0.008011879 -0.006180699 0.024089825 -0.020914098 -0.001529901 0.010465766 0.029538306 0.000540127 -0.009342102 0.004807716 0.012688582 -0.005775840 -0.009559381 0.013498708 -0.004436360 0.006526045 -0.019930932 -0.000259586 -0.010384078 -0.018980972 -0.007692987 0.002707683 0.010148810 -0.005602119 -0.005655078 0.010913893 -0.002562791 0.004573844 -0.009651191 0.000078575 -0.005861108 -0.009731047 -0.010172690 0.009211885 -0.001747833 -0.004273381 -0.013354159 -0.001042115 -0.001957291 -0.006771884 0.006705887 -0.004501094 0.000252932 0.007374066 0.001299571 0.000973927 -0.006001021 0.000885987 0.006297690 -0.001213602 -0.002015218 -0.007004201 -0.000997098 0.005278907 0.004041039 0.001973263 0.000008465 -0.011202566 0.011609451 0.000227846 -0.012559129 0.009771016 0.005977819 -0.000203632 -0.002888462 0.001095389 -0.000615637 0.009242342 0.000627376 0.005342560 0.003516242 0.002702213 -0.002540696 -0.005236382 0.003237278 -0.010694061 0.010379624 0.002866841 -0.003604307 0.005776133 0.000734257 0.005044580 0.005430277 0.006729121 -0.003167912 -0.000611442 0.003924856 0.006491874 -0.001417888 -0.003923319 0.001980325 0.005220499 -0.002460063 -0.003508051 0.005414897 -0.001267371 0.002900921 -0.006040508 0.000201839 -0.003566543 -0.005858468 -0.005144000 0.004684707 -0.000611430 -0.002033795 -0.006574989 -0.000221892 0.029538306 0.008268582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -866.598123957995 -866.598188521418 -0.000064563423 -866.598189481693 -0.000000960275 -866.598465045624 -0.000275563930 -866.598468272552 -0.000003226929 -866.598467177315 0.000001095237 -866.598468739435 -0.000001562120 -866.598468751537 -0.000000012102 -866.598468752259 -0.000000000722 -866.598468752427 -0.000000000168 -866.598468752458 -0.000000000031 -866.598468752 11 8.620137584922e+02 -5.240333503761e+03 1.898847829251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -18.756586 -13.984766 -9.954950 -9.940425 -9.917894 -9.915488 -9.913761 -9.909919 -9.909420 -9.909169 -9.908159 -9.908104 -9.907872 -9.904364 -9.898950 -9.898117 -9.897449 -9.896945 -9.891821 -9.889422 -9.885586 -0.925672 -0.838180 -0.781101 -0.767691 -0.723167 -0.697104 -0.678974 -0.676541 -0.669556 -0.664245 -0.623127 -0.598653 -0.563087 -0.552012 -0.546608 -0.534617 -0.531459 -0.507116 -0.492332 -0.465190 -0.452441 -0.445635 -0.426060 -0.417912 -0.409330 -0.406834 -0.397017 -0.391706 -0.387205 -0.382326 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2.979931 3.130897 3.663180 5.248609 57.408634 57.405764 57.408658 57.410725 57.405670 57.404806 57.404508 57.401617 57.411561 57.398617 57.400744 57.397153 57.373358 57.392647 57.391456 57.396541 57.391914 57.382100 57.381751 80.073506 105.841888 8.620137584922D+02 PT11225.400S 2017-04-12T23:34:06.000+02:00 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 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.291073 -0.031939 0.019967 -0.424135 -0.460507 -0.410605 -0.409065 -0.336461 -0.635364 0.490433 0.485314 -0.420680 -0.424808 -0.395940 -0.380049 -0.245878 -0.239624 -0.236088 -0.236541 -0.248856 -0.249528 0.195245 0.189368 0.234698 0.225548 0.210059 0.223529 0.178335 0.180572 0.225188 0.201357 0.228955 0.228363 0.189311 0.228202 0.232553 0.264387 0.266018 0.228207 0.229037 0.228894 0.230016 0.231181 0.232405 0.00000 -9.91549 -9.91376 -9.90992 -9.90942 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22.67680 22.68795 22.69720 22.71423 22.77882 22.78834 31.53964 41.59692 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 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-0.00756 -0.04232 -0.00443 0.02070 -0.02965 0.00206 -0.04653 -0.04270 0.01144 -0.00250 -0.00065 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 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13239 0.85932 0.94038 0.94442 0.95724 1.28717 1.16162 0.19911 0.45213 0.37944 1.15940 0.83090 0.83313 0.73955 0.89473 1.19389 0.92175 0.03726 0.37548 0.06543 1.17445 0.81402 0.74333 0.53451 0.73817 0.90763 0.89466 -0.02469 0.11669 0.03101 1.17427 0.81416 0.72497 0.62606 0.86573 0.90865 0.89673 0.07678 0.17046 0.15980 1.17426 0.81413 0.72449 0.63798 0.86081 0.92995 0.88237 0.06662 0.20574 0.15418 1.17435 0.81419 0.72976 0.64053 0.85991 0.92534 0.83849 0.08146 0.22016 0.10912 1.17435 0.81422 0.73071 0.63055 0.88656 0.88064 0.85744 0.11423 0.17761 0.12610 1.17440 0.81383 0.73459 0.67382 0.80195 0.89462 0.86934 0.04515 0.07833 0.18315 1.17429 0.81431 0.73509 0.68204 0.80564 0.92656 0.94338 0.09495 0.21435 0.22666 1.17440 0.81390 0.75342 0.43800 0.89510 0.85131 0.83564 -0.16473 0.01483 0.02703 1.17440 0.81392 0.75554 0.39971 0.77753 0.89256 0.91549 0.19569 -0.13502 -0.27100 1.17437 0.81402 0.75051 0.55433 0.90705 0.87062 0.83899 0.03838 0.18865 0.25084 1.17439 0.81404 0.75102 0.56033 0.77355 0.91744 0.92129 0.25627 0.11088 0.17434 1.17438 0.81401 0.75157 0.56626 0.94647 0.83918 0.82724 0.18045 0.13154 0.19343 1.17439 0.81400 0.75327 0.55526 0.75848 0.91965 0.93358 0.20813 0.04290 0.19647 1.17441 0.81413 0.75455 0.52291 0.92637 0.84893 0.82933 0.14142 0.07720 0.14135 1.17441 0.81415 0.75476 0.52413 0.76632 0.91135 0.92674 0.22549 0.02690 0.10095 1.17442 0.81413 0.75424 0.52475 0.90678 0.86014 0.83603 -0.04717 0.18963 0.20629 1.17442 0.81414 0.75514 0.53095 0.76524 0.91630 0.92291 0.24198 0.02911 0.07942 1.17442 0.81416 0.75479 0.53478 0.92033 0.85464 0.82732 0.08851 0.14226 0.13771 1.17443 0.81417 0.75534 0.54066 0.76482 0.93117 0.90413 0.23225 0.14268 -0.01673 0.51586 0.28672 0.51468 0.29868 0.50966 0.26696 0.51023 0.27146 0.51190 0.27809 0.51626 0.26867 0.50952 0.31709 0.50990 0.31568 0.51671 0.26596 0.51395 0.28555 0.51334 0.26333 0.51324 0.26269 0.50862 0.30571 0.51576 0.24204 0.51602 0.25264 0.51201 0.20798 0.51344 0.23038 0.51649 0.26052 0.51612 0.25791 0.51645 0.26064 0.51588 0.25774 0.51625 0.25842 0.51582 0.25597 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 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.313216 -0.051515 0.070218 -0.417605 -0.450532 -0.393324 -0.392424 -0.269192 -0.617288 0.361105 0.481187 -0.387771 -0.453548 -0.424532 -0.356113 -0.230614 -0.225196 -0.219230 -0.229618 -0.248905 -0.242933 0.197423 0.186636 0.223383 0.218307 0.210008 0.215063 0.173389 0.174422 0.217328 0.200492 0.223332 0.224066 0.185674 0.242199 0.231342 0.280005 0.256178 0.222989 0.225977 0.222913 0.226380 0.225332 0.228209 0.00000 3.65065543e-01 -7.20963245e-01 4.86408887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9279 -1.8325 1.2363 2.3974 -118.3295 -121.6771 -119.1914 -2.1149 1.2454 -2.0447 1.4032 -1.9444 0.5413 -2.1149 1.2454 -2.0447 -26.4461 -45.0771 -6.9871 -42.5559 -0.1398 -2.5149 -6.0863 -10.4876 -17.4579 11.4130 -6368.1078 -2650.6495 -898.3365 29.7095 -111.7341 251.6007 199.0803 -117.7920 271.9624 -1600.1182 -1263.9782 -565.0124 100.4606 27.5745 88.1519 0 -866.5984688 7.402E-9 5.414E-6 1.0432397,-1.4456487,0.4024091,-1.5723856,0.9259278,-1.5202074 C01 [X(C19H23N1O1)] 0.3650655 -0.7209632 0.4864089 @ 0.000002285 -0.000005256 0.000018885 -0.000001390 0.000013381 -0.000005098 -0.000025935 0.000011703 -0.000015203 0.000002847 -0.000001693 0.000005886 0.000004888 -0.000002214 0.000001865 -0.000006582 0.000003058 0.000002091 -0.000001838 -0.000008956 -0.000006807 0.000017488 -0.000001782 -0.000016163 0.000009824 -0.000003595 -0.000000787 0.000001845 0.000003341 -0.000000939 -0.000002720 -0.000002174 0.000008831 -0.000016323 0.000000275 0.000006743 0.000001502 0.000005344 -0.000001572 -0.000000440 -0.000007823 0.000008741 0.000005079 0.000003762 -0.000002163 0.000005951 -0.000010399 0.000006677 0.000000732 -0.000003559 0.000000309 -0.000011236 0.000004637 -0.000001016 -0.000000872 -0.000002762 -0.000000396 0.000003536 0.000004829 -0.000003976 0.000001764 -0.000000667 0.000002888 0.000004183 -0.000000748 0.000002005 -0.000001294 0.000002259 -0.000001479 0.000002531 -0.000000494 -0.000000578 -0.000001397 0.000001145 -0.000001628 -0.000000870 0.000001219 -0.000002005 0.000002498 -0.000001655 -0.000001295 0.000002046 -0.000000638 -0.000000960 0.000001988 0.000003443 -0.000000716 -0.000001443 0.000002949 -0.000003051 0.000005013 -0.000000136 -0.000000158 0.000000168 0.000001363 -0.000003261 -0.000000877 0.000002133 -0.000002704 -0.000001275 0.000001168 -0.000002633 0.000000598 -0.000000293 0.000000301 0.000002203 -0.000001143 -0.000000514 -0.000000332 -0.000001740 0.000000004 -0.000002303 -0.000002528 0.000001189 -0.000001240 -0.000000058 0.000002301 0.000001343 -0.000000863 0.000000030 -0.000000887 -0.000001493 0.000001719 0.000000584 -0.000000323 0.000000375 -0.000002530 -0.000002258 0.000003982 0.000000892 -0.000000758 0.000000280 258.20939999999985 AuxInfo=1/0/N:9,20,21,16,18,17,19,12,14,13,15,4,5,6,7,10,11,3,8,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s1;s2;s8;s8;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000003103 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:9,20,21,16,18,17,19,12,14,13,15,4,5,6,7,10,11,3,8,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s1;s2;s8;s8;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30079.inp" -scrdir="/scratch/" chk=000003103-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000003103 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000311 0.000070 0.083901 0.026101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.926364e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1612.8734483511 256 596 256 76 76 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 44 44 44 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 0 258.20939999999985 AuxInfo=1/0/N:9,20,21,16,18,17,19,12,14,13,15,4,5,6,7,10,11,3,8,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s1;s2;s8;s8;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.258768 0.000000 1.479189 2.933331 0.000000 2.513968 2.492469 1.543504 0.000000 2.405406 2.493059 1.535313 2.524523 0.000000 3.857120 1.481105 2.530892 1.544385 2.926060 0.000000 3.789808 1.482458 2.528253 2.928218 1.542371 2.450426 0.000000 1.478576 5.334176 2.498753 3.161194 3.770550 4.581951 5.010727 0.000000 5.712837 1.474967 4.338279 3.818378 3.818489 2.455486 2.456605 6.741947 0.000000 2.419769 6.558604 3.788153 4.406540 4.808006 5.910763 6.207160 1.533449 8.011880 0.000000 2.483510 5.864890 3.048661 3.941854 4.281419 5.084222 5.347512 1.530398 7.155310 2.563628 0.000000 3.746304 7.829410 5.020872 5.567564 6.138596 7.049667 7.496335 2.553490 9.256767 1.418176 3.025022 0.000000 3.577459 6.189528 3.723726 4.259161 5.087940 5.175481 5.861392 2.561185 7.328385 3.659454 1.415028 3.821806 0.000000 2.723027 6.679860 4.168214 4.773559 4.827889 6.273691 6.312449 2.568762 8.153869 1.415775 3.773470 2.443170 4.976252 0.000000 3.068982 6.485707 3.699677 4.925461 4.546077 5.961435 5.665136 2.556258 7.748351 3.156585 1.418499 3.532226 2.442554 4.136551 0.000000 4.868046 8.996491 6.240611 6.765311 7.230961 8.284401 8.657642 3.857034 10.448039 2.457999 4.394549 1.411952 5.202128 2.825125 4.698343 0.000000 4.759856 7.062772 4.778226 5.423300 5.983450 6.114186 6.607383 3.864819 8.065928 4.851347 2.459311 4.828623 1.415140 6.169431 2.826729 6.121157 0.000000 4.131938 8.017933 5.578021 6.130684 6.157194 7.637305 7.656023 3.866534 9.486773 2.454182 4.937950 2.818824 6.100058 1.413997 5.164459 2.442352 7.224631 0.000000 4.382544 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3.480844 4.094583 4.422719 4.576453 5.657616 5.065329 4.491936 5.534978 6.702608 6.321971 5.755516 6.697833 6.749610 7.042783 3.088224 1.793215 0.000000 2.598359 2.768462 2.161603 2.792511 1.105533 3.336735 2.176510 4.054341 4.101016 4.829726 4.877039 6.231819 5.797215 4.546419 5.185547 7.180936 6.820173 5.779511 6.299599 6.994059 7.040963 3.081900 3.815345 2.601796 0.000000 2.653348 3.448291 2.173542 3.485278 1.105341 3.920982 2.186123 3.965891 4.632969 4.883820 4.232106 6.157402 5.171373 4.892875 4.140688 7.206312 5.905208 6.159511 5.017210 7.212580 5.839258 2.482199 4.343239 3.803165 1.790240 0.000000 4.677408 2.110951 3.491640 2.182137 3.922911 1.106050 3.397295 5.277075 2.640691 6.531643 5.885005 7.618349 5.857228 6.867781 6.885401 8.811923 6.832969 8.174902 7.727116 9.063782 7.708443 3.826550 2.512649 2.494404 4.148150 4.964353 0.000000 4.217410 2.160479 2.820927 2.189079 3.360959 1.124404 2.757492 4.750622 2.779022 6.208223 4.913921 7.231714 4.768370 6.774142 5.754047 8.551064 5.504876 8.169666 6.372155 8.969987 6.265484 2.642116 2.482912 3.102566 4.043950 4.167858 1.794265 0.000000 4.158652 2.159985 2.824429 3.369621 2.187826 2.758985 1.123975 5.194236 2.775458 6.512970 5.207698 7.698143 5.550225 6.817919 5.435841 8.939542 6.083337 8.193910 5.970932 9.163283 6.280106 2.648075 4.182052 4.044904 3.101153 2.491498 3.757217 2.588978 0.000000 4.579632 2.111067 3.486762 3.921808 2.180584 3.396193 1.105835 5.907144 2.642712 6.985784 6.272643 8.316822 6.878694 6.925410 6.441119 9.405863 7.581872 8.201598 7.178387 9.360329 7.720437 3.825434 4.966484 4.136861 2.488998 2.536454 4.209377 3.757163 1.793796 0.000000 2.122917 5.218379 2.718132 2.799474 4.159932 4.225302 5.201412 1.113761 6.569554 2.153858 2.153205 2.934003 2.603146 3.152416 3.452191 4.218144 4.016524 4.374078 4.608137 4.808463 4.836008 2.930612 2.243667 3.115460 4.408747 4.599489 4.730752 4.412835 5.408825 6.178038 0.000000 6.255674 2.120662 4.932622 4.086205 4.606946 2.689010 3.409152 7.190074 1.104956 8.429925 7.712584 9.645806 7.799058 8.564340 8.450962 10.815153 8.606324 9.865565 9.194872 10.919361 9.271274 5.246044 4.755763 4.228366 4.754229 5.526982 2.395198 3.124227 3.790497 3.644091 6.862082 0.000000 6.225249 2.119943 4.931605 4.605164 4.087646 3.407286 2.690795 7.395858 1.104878 8.583606 7.842268 9.888388 8.146747 8.584152 8.301986 11.026027 8.870124 9.875018 9.005393 11.025328 9.277049 5.246586 5.514945 4.743486 4.233496 4.776757 3.641298 3.793849 3.121580 2.398349 7.334900 1.787606 0.000000 6.102608 2.178444 4.646600 4.252147 4.248454 2.800913 2.799288 7.018596 1.120568 8.393590 7.200854 9.566076 7.217593 8.689722 7.745377 10.829143 7.779801 10.065177 8.265270 11.059049 8.285660 4.618895 4.920224 4.765248 4.767477 4.927189 3.069539 2.657156 2.650263 3.069022 6.856120 1.799832 1.799344 0.000000 4.142958 8.032096 5.219152 5.728144 6.473485 7.122668 7.719058 2.748525 9.402435 2.180057 2.740405 1.096575 3.180377 3.437310 3.345886 2.175669 4.044328 3.915317 4.174994 3.441482 4.476012 5.160166 5.180487 5.997009 6.728538 6.494688 7.684208 7.145545 7.778938 8.615727 2.976739 9.787940 10.112769 9.596011 0.000000 3.820444 6.054035 3.841748 3.960002 5.326814 4.853680 5.993736 2.761694 7.150022 3.886206 2.176530 4.046110 1.098002 5.186168 3.437437 5.411593 2.180490 6.310151 3.918651 6.411043 3.441832 3.312906 3.157855 4.739699 5.959701 5.624189 5.356390 4.478318 5.760620 7.066663 2.334323 7.473109 8.055289 7.073506 3.403848 0.000000 2.307094 5.892625 3.633403 4.251010 4.034689 5.672533 5.514836 2.756060 7.355299 2.164438 4.053950 3.427722 5.291118 1.092936 4.398313 3.917971 6.509594 2.187837 5.800305 3.449376 6.725080 4.426381 4.534122 3.848789 3.596210 4.157953 6.286461 6.281863 6.137117 6.037032 3.330833 7.784812 7.700447 7.965197 4.331982 5.486073 0.000000 2.919494 6.575037 3.791370 5.144326 4.362704 6.246545 5.642515 2.742156 7.891725 2.990715 2.172290 3.539301 3.431339 3.635754 1.095862 4.511860 3.922551 4.583122 2.182726 4.965435 3.447773 3.561349 5.248648 5.585899 4.847603 3.811749 7.201451 6.197477 5.558967 6.286000 3.808885 8.634703 8.326484 7.999267 3.668177 4.336361 3.826107 0.000000 5.854859 9.963272 7.180761 7.677072 8.232942 9.177422 9.633954 4.727573 11.399422 3.447950 5.052006 2.175257 5.672876 3.921151 5.314115 1.096044 6.438023 3.437812 6.124020 2.180985 6.643440 7.341622 7.225806 7.667660 8.235275 8.187780 9.680708 9.375887 9.854327 10.412821 5.010068 11.752543 12.015969 11.733867 2.500635 5.868701 5.013963 5.232375 0.000000 5.662799 7.561994 5.536704 5.973118 6.778627 6.508963 7.240191 4.740678 8.442441 5.751111 3.450002 5.638979 2.180753 7.103415 3.922623 6.907623 1.095899 8.146350 3.441935 8.069207 2.179239 4.627878 5.344988 6.917187 7.641852 6.784664 7.118385 5.787049 6.647155 8.244217 4.694677 8.908264 9.312937 8.062664 4.758276 2.509866 7.454915 5.018433 7.130859 0.000000 4.743940 8.346452 6.135785 6.662611 6.497862 8.118676 7.985198 4.742662 9.791614 3.444060 5.879192 3.915055 7.089468 2.175796 6.036689 3.437258 8.226730 1.096245 7.333671 2.178492 8.335114 6.856621 6.794775 6.148920 5.959621 6.493615 8.630167 8.751268 8.625889 8.409728 5.243611 10.158859 10.079877 10.455219 5.011533 7.293948 2.519314 5.343284 4.346269 9.168369 0.000000 5.096982 7.982781 5.499614 6.816899 6.045377 7.604221 6.947024 4.730690 9.076447 5.190412 3.446838 5.291310 3.916655 6.065866 2.175601 6.232367 3.439992 6.897470 1.096004 6.979414 2.180717 4.805545 6.795639 7.523501 6.806181 5.370590 8.594300 7.199583 6.466836 7.579289 5.580225 9.901701 9.544583 8.882686 4.955993 5.014653 6.333676 2.515337 6.622460 4.347558 7.708791 0.000000 6.089398 10.103357 7.546041 8.057623 8.252912 9.594661 9.752864 5.472346 11.574065 3.939914 6.260611 3.443769 7.241156 3.447640 6.402326 2.182699 8.204011 2.182385 7.471461 1.096020 8.308608 8.017863 7.879202 7.739112 7.943025 8.196890 10.084161 10.046591 10.212275 10.338525 5.879161 11.921081 12.013429 12.107846 4.347192 7.446057 4.358123 5.918188 2.515874 9.043312 2.513661 7.836929 0.000000 6.148326 8.412559 6.199960 7.150462 7.076177 7.717146 7.656623 5.467519 9.324955 6.248394 3.937208 6.136638 3.442349 7.447314 3.443597 7.248831 2.179989 8.384586 2.183447 8.305163 1.095935 5.244719 6.836142 8.061240 7.990445 6.683007 8.562897 7.030252 6.966131 8.470778 5.910853 10.025850 9.994235 8.915223 5.400980 4.348662 7.787223 4.354233 7.457033 2.512462 9.339999 2.512860 9.210345 0.000000 C19H23NO 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 0 258.20939999999985 AuxInfo=1/0/N:9,20,21,16,18,17,19,12,14,13,15,4,5,6,7,10,11,3,8,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s1;s2;s8;s8;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4047321 0.1892531 0.1448919 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= 14878 NPrTT= 75201 LenC2= 13084 LenP2D= 41261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.56D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 247 248 248 248 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -866.278765785570 -866.396972814399 -0.118207028829 -866.583891613116 -0.186918798718 -866.587776030541 -0.003884417424 -866.597309037468 -0.009533006927 -866.598105927450 -0.000796889983 -866.598140303530 -0.000034376079 -866.598147445867 -0.000007142337 -866.598383302528 -0.000235856661 -866.598383734673 -0.000000432145 -866.598383658409 0.000000076264 -866.598383918807 -0.000000260397 -866.598383926953 -0.000000008146 -866.598383927392 -0.000000000438 -866.598383927447 -0.000000000055 -866.598383927483 -0.000000000036 -866.598383927 16 8.620142409099e+02 -5.240334274605e+03 1.898848201417e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549797306. IVT= 220282 IEndB= 220282 NGot= 2818572288 MDV= 2277262151 LenX= 2277262151 LenY= 2277196174 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589922. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 3.69D+02 8.28D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 7.01D+01 2.28D+00. 132 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.89D-01 5.57D-02. 132 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 6.25D-05 6.29D-04. 74 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.82D-08 1.27D-05. 4 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.30D-12 6.84D-08. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 6.86D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 609 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.643 8.561 225.456 -3.182 -13.644 167.504 337.086 7.196 413.614 -9.530 -46.488 325.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3742.900S 2017-04-12T23:39:25.000+02:00 -18.75657 -13.98475 -9.95494 -9.94042 -9.91790 -9.91548 -9.91375 -9.90991 -9.90941 -9.90916 -9.90816 -9.90810 -9.90787 -9.90435 -9.89895 -9.89812 -9.89745 -9.89694 -9.89182 -9.88942 -9.88559 -0.92567 -0.83817 -0.78109 -0.76769 -0.72317 -0.69710 -0.67897 -0.67654 -0.66955 -0.66424 -0.62313 -0.59865 -0.56309 -0.55201 -0.54661 -0.53462 -0.53146 -0.50711 -0.49233 -0.46518 -0.45244 -0.44563 -0.42606 -0.41791 -0.40933 -0.40683 -0.39702 -0.39171 -0.38720 -0.38233 -0.37618 -0.37467 -0.36922 -0.36341 -0.35655 -0.34987 -0.34295 -0.32598 -0.32100 -0.31788 -0.30940 -0.30391 -0.30243 -0.30033 -0.29543 -0.29027 -0.28451 -0.27926 -0.25176 -0.23065 -0.22843 -0.21665 -0.21107 -0.20111 -0.15975 -0.04537 -0.04170 -0.03127 -0.02581 0.05966 0.07734 0.08390 0.09508 0.09745 0.10059 0.10768 0.10815 0.11350 0.11644 0.12207 0.12776 0.13308 0.13799 0.13995 0.14169 0.14856 0.15087 0.15213 0.15638 0.15985 0.16316 0.16893 0.17473 0.17928 0.18532 0.19398 0.19473 0.20149 0.20535 0.21068 0.21317 0.21537 0.22349 0.22615 0.23250 0.23851 0.24721 0.24936 0.25597 0.25868 0.26571 0.27691 0.28040 0.28257 0.28772 0.29098 0.29710 0.30365 0.31318 0.32388 0.32661 0.33523 0.33837 0.34593 0.34933 0.34957 0.35334 0.35687 0.36519 0.36660 0.36892 0.37280 0.37356 0.38089 0.39168 0.39801 0.40088 0.40635 0.41132 0.41596 0.42165 0.42432 0.42911 0.43571 0.43776 0.44925 0.45796 0.46397 0.47374 0.47866 0.48565 0.49136 0.50095 0.50906 0.51286 0.52506 0.54409 0.55874 0.56641 0.58481 0.59086 0.60808 0.61450 0.62275 0.63011 0.63772 0.64327 0.64439 0.66073 0.68009 0.70637 0.72426 0.74713 0.74936 0.78603 0.82421 0.84421 0.85720 0.86596 0.87576 0.90677 0.90933 0.91419 0.92315 0.93509 0.93843 0.95119 0.95909 0.96128 0.97409 0.98256 1.01591 1.02404 1.03166 1.03749 1.04746 1.05573 1.07274 1.08654 1.09106 1.11073 1.12442 1.12997 1.14203 1.15173 1.16947 1.17396 1.18385 1.21198 1.21640 1.22606 1.23990 1.25187 1.29003 1.31685 1.35428 1.36912 1.41029 1.44747 1.49562 1.50792 1.52156 1.55707 1.85609 22.29970 22.38899 22.48324 22.54158 22.55638 22.55697 22.56927 22.57755 22.59414 22.61781 22.64385 22.65583 22.67211 22.67681 22.68796 22.69720 22.71423 22.77883 22.78834 31.53966 41.59693 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 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.313303 -0.051520 0.070625 -0.417925 -0.450567 -0.393179 -0.392436 -0.269184 -0.617232 0.360947 0.481632 -0.387738 -0.453734 -0.424292 -0.356426 -0.230605 -0.225179 -0.219251 -0.229612 -0.248879 -0.243008 0.197330 0.186704 0.223434 0.218302 0.210022 0.215048 0.173329 0.174407 0.217307 0.200494 0.223330 0.224043 0.185666 0.242215 0.231413 0.279828 0.256242 0.222976 0.225971 0.222908 0.226354 0.225315 0.228231 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C C C C C C C C C C C C -0.313303 -0.051520 0.267955 -0.007788 -0.022243 -0.004802 -0.000722 -0.068690 0.015807 0.360947 0.481632 -0.145523 -0.222321 -0.144464 -0.100184 -0.007629 0.000792 0.003656 -0.003258 -0.023564 -0.014778 0.00000 4.56793760e-01 7.81659875e-01 -2.65019990e-01 2.27642834e+02 8.56075109e+00 2.25455906e+02 -3.18202462e+00 -1.36443978e+01 1.67504234e+02 -18.1700 -6.4843 -0.0005 0.0003 0.0006 6.9698 10.9262 25.5876 32.3282 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.6245 25.4783 32.2793 34.0810 55.6399 64.1730 101.9771 142.1348 185.3401 205.6072 209.3946 224.4030 238.5895 248.4575 287.2135 307.8820 336.7169 356.9719 401.9989 404.2050 406.2730 433.4495 460.8688 473.2192 488.3025 533.9984 607.1346 607.6649 615.3470 617.3983 662.5119 705.1974 706.0478 740.1631 743.9849 769.6290 813.7190 826.4728 835.2327 856.0494 860.5979 868.5157 915.3866 924.1963 934.2013 941.7551 977.9479 980.4817 984.5716 985.4971 990.1612 990.7159 997.3931 1000.2195 1021.1219 1026.1146 1028.9127 1038.4132 1068.7067 1079.7178 1083.2317 1089.2252 1123.1597 1131.5507 1142.6674 1146.6768 1170.0518 1172.0357 1179.0565 1184.6651 1189.0559 1201.1163 1211.6947 1255.6841 1267.0543 1270.4932 1273.8283 1291.7601 1309.0398 1313.6277 1317.9947 1336.1269 1339.3036 1353.4447 1360.6306 1376.1169 1382.5427 1386.2609 1431.7652 1434.4971 1442.1881 1449.6197 1462.2729 1463.8264 1464.4220 1480.1186 1480.3658 1481.6579 1482.3848 1591.5899 1594.4884 1610.1754 1614.5222 2808.5794 2820.4264 2854.6051 2925.2866 2944.1215 2990.9092 3005.1644 3017.0609 3024.0213 3030.3624 3059.6840 3073.3187 3075.7476 3109.5581 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