Gaussian 09 GINC-KIMIK2032 CBGUSER 000220513 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 320.2555999999998 0 1 AuxInfo=1/0/N:19,21,20,22,25,26,13,15,14,16,23,24,7,9,8,10,17,18,3,4,5,6,11,12,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:40O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s7;s8;s9;s10;s11;s12s17;s13;s14;s15s19;s16s20;s17;s18;s23;s24s25;s3;s4;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23275.inp" -scrdir="/scratch/" chk=000220513.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 000220513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 12 12 12 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 3 3 4 4 4 4 5 5 6 7 7 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 25 25 26 11 12 5 7 8 27 6 9 10 28 6 11 12 9 13 10 14 15 16 17 18 19 29 20 30 21 31 22 32 18 23 24 21 33 22 34 35 36 25 37 26 38 26 39 40 1.212 1.212 1.5265 1.5278 1.5278 1.1073 1.5265 1.5278 1.5278 1.1073 1.3509 1.487 1.487 1.425 1.3846 1.425 1.3846 1.3846 1.3846 1.5014 1.5014 1.4085 1.0879 1.4085 1.0879 1.4085 1.0879 1.4085 1.0879 1.4108 1.3971 1.3971 1.3926 1.089 1.3926 1.089 1.089 1.089 1.4027 1.0949 1.4027 1.0949 1.3941 1.0906 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 6 6 6 9 9 10 3 3 6 4 4 5 3 3 9 3 3 10 4 4 7 4 4 8 1 1 5 2 2 6 7 7 19 8 8 20 9 9 21 10 10 22 11 11 18 12 12 17 13 13 21 14 14 22 15 15 19 16 16 20 17 17 25 18 18 26 23 23 26 24 24 25 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 7 8 27 8 27 27 9 10 28 10 28 28 6 11 11 5 12 12 9 13 13 10 14 14 7 15 15 8 16 16 5 17 17 6 18 18 19 29 29 20 30 30 21 31 31 22 32 32 18 23 23 17 24 24 21 33 33 22 34 34 19 35 35 20 36 36 25 37 37 26 38 38 26 39 39 25 40 40 104.9586 104.9607 112.8458 104.9307 114.1009 114.0999 104.9603 104.959 112.846 104.9307 114.102 114.0986 114.7093 121.9584 123.3323 114.7094 121.9585 123.3321 113.1673 126.2787 120.5539 113.1674 126.2785 120.554 113.1673 126.2787 120.5539 113.1673 126.2785 120.5541 122.5323 122.4207 115.0469 122.5323 122.4207 115.047 118.7005 121.1409 120.1586 118.7003 121.1408 120.1589 118.7005 121.141 120.1585 118.7003 121.1408 120.1589 121.6208 118.5999 119.7792 121.6209 118.6 119.7791 120.7456 119.2328 120.0216 120.7457 119.2328 120.0214 120.7457 119.2328 120.0215 120.7457 119.2329 120.0214 120.1778 119.3556 120.4666 120.1778 119.3555 120.4667 120.043 119.676 120.2811 120.0431 119.676 120.281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 7 7 8 8 27 27 5 5 8 8 27 27 5 5 7 7 27 27 9 9 10 10 28 28 6 6 10 10 28 28 6 6 9 9 28 28 3 3 11 11 3 3 6 6 4 4 5 5 3 3 13 13 3 3 9 9 3 3 14 14 3 3 10 10 4 4 7 7 4 4 8 8 1 1 5 5 2 2 6 6 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 23 23 11 11 18 18 12 12 17 17 13 13 33 33 14 14 34 34 17 17 37 37 18 18 38 38 23 23 39 39 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 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 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 26 6 11 6 11 6 11 9 13 9 13 9 13 10 14 10 14 10 14 5 12 5 12 5 12 7 15 7 15 7 15 8 16 8 16 8 16 4 12 4 12 1 17 1 17 2 18 2 18 4 15 4 15 19 29 19 29 4 16 4 16 20 30 20 30 21 31 21 31 22 32 22 32 18 23 18 23 17 24 17 24 21 33 21 33 22 34 22 34 19 35 19 35 20 36 20 36 12 24 12 24 25 37 25 37 26 38 26 38 15 35 15 35 16 36 16 36 26 39 26 39 25 40 25 40 24 40 24 40 55.1709 -124.8145 -55.1598 124.8548 -179.9946 0.0201 -54.1981 125.9402 56.1541 -123.7076 -178.2378 1.9005 54.2001 -125.9417 -56.1507 123.7076 178.2406 -1.9012 -55.1602 124.8547 55.1705 -124.8146 -179.9974 0.0175 54.2004 -125.9418 -56.1507 123.7072 178.2421 -1.9 -54.1979 125.9399 56.1541 -123.7081 -178.2365 1.9012 -0.0079 179.977 179.9772 -0.0379 -0.1562 179.9653 179.8597 -0.0188 0.0176 -179.9268 -179.9662 0.0894 -0.0031 -179.87 179.8675 0.0006 179.8351 -0.1924 -0.0173 179.9553 -0.0031 179.868 -179.8704 0.0007 -179.8319 0.1954 0.0168 -179.9559 -179.8318 0.1946 0.0165 -179.9572 179.8351 -0.1935 -0.0178 179.9536 -179.8606 0.1571 0.018 -179.9643 179.9675 -0.018 -0.088 179.9264 0.017 -179.9936 -179.9558 0.0336 -0.0171 179.9937 179.9559 -0.0333 -0.0168 179.9936 179.9571 -0.0325 0.0175 -179.994 -179.9541 0.0344 0.0376 -179.9771 -179.9803 0.005 179.9763 -0.0161 -0.0063 -179.9987 179.9846 -0.0049 -0.0012 -179.9907 0.0 179.9896 -179.9893 0.0003 -0.0001 -179.9885 179.989 0.0006 0.0037 -179.9954 179.996 -0.0031 -0.0015 -179.9992 179.9879 -0.0098 0.0002 179.998 179.9993 -0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88998 LenC2= 14934 LenP2D= 48092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.61D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00832 0.00846 0.00964 0.01129 0.01148 0.01225 0.01332 0.01367 0.01408 0.01526 0.01562 0.01741 0.01792 0.01878 0.02040 0.02042 0.02080 0.02083 0.02083 0.02087 0.02088 0.02091 0.02091 0.02106 0.02116 0.02131 0.02135 0.02136 0.02173 0.02173 0.02181 0.02189 0.04339 0.05132 0.05222 0.05428 0.05452 0.09014 0.09314 0.10962 0.13163 0.15277 0.15711 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.18724 0.18758 0.19799 0.22000 0.22000 0.22000 0.22615 0.22616 0.22821 0.24497 0.24593 0.24600 0.25000 0.25000 0.25000 0.25048 0.27690 0.27754 0.27953 0.28019 0.28151 0.29544 0.30825 0.31386 0.32083 0.32885 0.32962 0.33324 0.34246 0.34253 0.34728 0.34747 0.34805 0.34929 0.34929 0.34929 0.34999 0.35059 0.35059 0.35059 0.35306 0.36782 0.39551 0.41455 0.41463 0.41586 0.42879 0.43177 0.43745 0.44647 0.45648 0.45684 0.45715 0.46455 0.46962 0.46963 0.47501 0.47968 0.48621 0.70686 0.99015 RFO step: Lambda=-4.04877900D-08. 1 2 0.00012368 0.00000003 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.40794 2.40794 2.88959 2.91448 2.91447 2.07874 2.88959 2.91448 2.91447 2.07874 2.60189 2.79423 2.79423 2.68378 2.65478 2.68378 2.65478 2.65478 2.65478 2.83552 2.83552 2.68178 2.07061 2.68178 2.07061 2.68178 2.07061 2.68178 2.07061 2.69855 2.67308 2.67308 2.67093 2.07039 2.67093 2.07040 2.07039 2.07040 2.66705 2.06861 2.66705 2.06861 2.67689 2.06946 2.06946 1.83819 1.83817 1.95664 1.83967 1.98863 1.98865 1.83819 1.83817 1.95664 1.83967 1.98864 1.98865 1.99077 2.15278 2.13964 1.99077 2.15278 2.13964 1.97165 2.20687 2.10465 1.97165 2.20687 2.10465 1.97165 2.20687 2.10465 1.97165 2.20687 2.10465 2.11811 2.13189 2.03318 2.11811 2.13189 2.03318 2.07705 2.10371 2.10242 2.07705 2.10371 2.10242 2.07705 2.10371 2.10242 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0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00007 0.00001 0.00005 -0.00007 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00004 -0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00004 -0.00003 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00006 0.00013 0.00004 0.00011 0.00004 0.00011 0.00000 -0.00003 0.00005 0.00001 -0.00007 -0.00010 -0.00002 0.00001 -0.00003 -0.00001 0.00007 0.00010 0.00002 0.00018 0.00004 0.00020 0.00002 0.00018 0.00000 0.00002 -0.00003 -0.00002 0.00008 0.00010 0.00002 -0.00002 0.00005 0.00000 -0.00006 -0.00010 -0.00006 -0.00022 -0.00013 -0.00029 -0.00077 0.00016 -0.00069 0.00024 -0.00071 0.00013 -0.00054 0.00030 -0.00001 -0.00003 0.00002 0.00000 0.00009 0.00005 0.00006 0.00002 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0.00000 0.00004 0.00012 -0.00001 -0.00007 -0.00008 0.00002 0.00003 0.00012 -0.00001 -0.00006 -0.00008 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00006 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00011 -0.00009 -0.00001 0.00011 -0.00009 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00005 0.00012 0.00005 0.00011 0.00004 0.00011 0.00002 -0.00006 0.00006 -0.00002 -0.00009 -0.00017 -0.00003 0.00004 -0.00004 0.00003 0.00010 0.00017 0.00003 0.00018 0.00003 0.00019 0.00002 0.00018 -0.00001 0.00005 -0.00004 0.00002 0.00011 0.00017 0.00003 -0.00006 0.00006 -0.00003 -0.00008 -0.00017 -0.00006 -0.00021 -0.00012 -0.00028 -0.00077 0.00011 -0.00070 0.00018 -0.00067 0.00018 -0.00050 0.00035 -0.00001 -0.00007 0.00006 0.00000 0.00013 0.00011 0.00005 0.00003 -0.00001 0.00007 -0.00008 0.00000 -0.00013 -0.00010 -0.00005 -0.00003 -0.00012 -0.00010 -0.00005 -0.00003 0.00015 0.00012 0.00005 0.00002 0.00070 0.00080 -0.00019 -0.00008 0.00051 0.00064 -0.00035 -0.00022 -0.00005 -0.00007 -0.00003 -0.00005 0.00005 0.00008 0.00003 0.00005 0.00005 0.00007 0.00003 0.00005 -0.00005 -0.00008 -0.00002 -0.00005 0.00028 0.00015 0.00018 0.00005 -0.00015 -0.00011 -0.00005 -0.00001 -0.00014 -0.00009 -0.00002 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00007 -0.00005 0.00000 -0.00002 -0.00001 -0.00002 2.40784 2.40784 2.88945 2.91455 2.91456 2.07873 2.88945 2.91456 2.91455 2.07873 2.60186 2.79430 2.79430 2.68381 2.65475 2.68381 2.65475 2.65475 2.65475 2.83550 2.83550 2.68183 2.07061 2.68183 2.07061 2.68183 2.07061 2.68183 2.07061 2.69865 2.67303 2.67303 2.67089 2.07040 2.67089 2.07040 2.07040 2.07040 2.66712 2.06860 2.66712 2.06860 2.67684 2.06947 2.06947 1.83820 1.83821 1.95675 1.83966 1.98857 1.98858 1.83821 1.83819 1.95675 1.83966 1.98857 1.98857 1.99078 2.15278 2.13962 1.99078 2.15278 2.13962 1.97162 2.20689 2.10465 1.97162 2.20689 2.10465 1.97162 2.20689 2.10465 1.97162 2.20689 2.10465 2.11805 2.13191 2.03322 2.11805 2.13191 2.03322 2.07704 2.10372 2.10242 2.07705 2.10372 2.10242 2.07704 2.10372 2.10242 2.07705 2.10372 2.10242 2.11034 2.08354 2.08931 2.11034 2.08354 2.08931 2.10149 2.09016 2.09154 2.10148 2.09016 2.09154 2.10149 2.09016 2.09154 2.10149 2.09016 2.09154 2.09859 2.06430 2.12029 2.09859 2.06430 2.12029 2.09529 2.09392 2.09398 2.09529 2.09392 2.09398 0.96991 -2.17158 -0.96984 2.17186 -3.14157 0.00013 -0.95786 2.19073 0.98085 -2.15375 -3.10941 0.03918 0.95787 -2.19074 -0.98083 2.15374 3.10943 -0.03918 -0.96984 2.17183 0.96991 -2.17161 -3.14157 0.00010 0.95787 -2.19074 -0.98083 2.15374 3.10943 -0.03918 -0.95786 2.19073 0.98085 -2.15374 -3.10942 0.03918 -0.00005 3.14147 3.14144 -0.00022 -0.00055 -3.14147 3.14116 0.00023 -0.00052 -3.14149 3.14115 0.00019 -0.00001 -3.13505 3.13504 0.00000 3.13305 -0.01087 -0.00105 3.13821 -0.00001 3.13504 -3.13505 0.00000 -3.13304 0.01088 0.00105 -3.13822 -3.13304 0.01088 0.00105 -3.13822 3.13305 -0.01087 -0.00105 3.13821 -3.14114 0.00054 -0.00023 3.14145 -3.14114 0.00054 -0.00018 3.14150 0.00105 3.13993 -3.13822 0.00066 -0.00105 -3.13993 3.13822 -0.00066 -0.00105 -3.13993 3.13822 -0.00066 0.00105 3.13993 -3.13822 0.00066 0.00021 -3.14147 -3.14147 0.00003 3.14148 -0.00006 -0.00002 -3.14157 3.14148 -0.00008 -0.00003 -3.14158 0.00000 3.13888 -3.13888 0.00000 0.00000 -3.13888 3.13888 0.00000 0.00001 -3.14158 3.14155 -0.00004 0.00001 -3.14157 3.14156 -0.00002 0.00000 3.14158 3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.001044 0.000124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.357384e-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 R41 R42 R43 R44 R45 1 2 3 3 3 3 4 4 4 4 5 5 6 7 7 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 25 25 26 11 12 5 7 8 27 6 9 10 28 6 11 12 9 13 10 14 15 16 17 18 19 29 20 30 21 31 22 32 18 23 24 21 33 22 34 35 36 25 37 26 38 26 39 40 1.2742 1.2742 1.5291 1.5423 1.5423 1.1 1.5291 1.5423 1.5423 1.1 1.3769 1.4786 1.4786 1.4202 1.4048 1.4202 1.4049 1.4049 1.4049 1.5005 1.5005 1.4191 1.0957 1.4191 1.0957 1.4191 1.0957 1.4191 1.0957 1.428 1.4145 1.4145 1.4134 1.0956 1.4134 1.0956 1.0956 1.0956 1.4113 1.0947 1.4113 1.0947 1.4166 1.0951 1.0951 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 7 7 8 6 6 6 9 9 10 3 3 6 4 4 5 3 3 9 3 3 10 4 4 7 4 4 8 1 1 5 2 2 6 7 7 19 8 8 20 9 9 21 10 10 22 11 11 18 12 12 17 13 13 21 14 14 22 15 15 19 16 16 20 17 17 25 18 18 26 23 23 26 24 24 25 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 7 8 27 8 27 27 9 10 28 10 28 28 6 11 11 5 12 12 9 13 13 10 14 14 7 15 15 8 16 16 5 17 17 6 18 18 19 29 29 20 30 30 21 31 31 22 32 32 18 23 23 17 24 24 21 33 33 22 34 34 19 35 35 20 36 36 25 37 37 26 38 38 26 39 39 25 40 40 105.3208 105.3191 112.107 105.4056 113.9403 113.9414 105.3207 105.3192 112.107 105.4056 113.9405 113.9412 114.0625 123.3453 122.5922 114.0625 123.3454 122.5922 112.9671 126.4443 120.5874 112.967 126.4443 120.5874 112.967 126.4443 120.5875 112.9671 126.4444 120.5873 121.3587 122.1486 116.4927 121.3587 122.1486 116.4927 119.0063 120.5338 120.4598 119.0064 120.5337 120.4598 119.0063 120.5337 120.4598 119.0064 120.5337 120.4598 120.9151 119.3766 119.7083 120.9151 119.3766 119.7083 120.4062 119.7548 119.8388 120.4062 119.7548 119.8389 120.4062 119.7547 119.8389 120.4062 119.7548 119.8388 120.241 118.2698 121.4891 120.241 118.2699 121.4891 120.0507 119.9725 119.9768 120.0507 119.9725 119.9768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 7 7 8 8 27 27 5 5 8 8 27 27 5 5 7 7 27 27 9 9 10 10 28 28 6 6 10 10 28 28 6 6 9 9 28 28 3 3 11 11 3 3 6 6 4 4 5 5 3 3 13 13 3 3 9 9 3 3 14 14 3 3 10 10 4 4 7 7 4 4 8 8 1 1 5 5 2 2 6 6 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 23 23 11 11 18 18 12 12 17 17 13 13 33 33 14 14 34 34 17 17 37 37 18 18 38 38 23 23 39 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 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 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 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 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 6 11 6 11 6 11 9 13 9 13 9 13 10 14 10 14 10 14 5 12 5 12 5 12 7 15 7 15 7 15 8 16 8 16 8 16 4 12 4 12 1 17 1 17 2 18 2 18 4 15 4 15 19 29 19 29 4 16 4 16 20 30 20 30 21 31 21 31 22 32 22 32 18 23 18 23 17 24 17 24 21 33 21 33 22 34 22 34 19 35 19 35 20 36 20 36 12 24 12 24 25 37 25 37 26 38 26 38 15 35 15 35 16 36 16 36 26 39 26 39 25 40 25 40 24 40 24 55.5686 -124.4294 -55.5703 124.4317 -180.001 0.001 -54.8824 125.5233 56.195 -123.3993 -178.1511 2.2546 54.8835 -125.5228 -56.1951 123.3986 178.1517 -2.2546 -55.5692 124.4261 55.5697 -124.4349 -179.9998 -0.0044 54.8824 -125.5233 -56.1951 123.3993 178.1512 -2.2545 -54.8835 125.5228 56.195 -123.3986 -178.1517 2.2547 0.0004 180.005 179.9984 0.0031 0.0127 -179.9993 180.0149 0.0029 0.0085 -180.0041 180.0034 -0.0091 0.0001 -179.6208 179.6209 0.0 179.5029 -0.6291 -0.0631 179.8048 0.0001 179.6204 -179.6202 0.0001 -179.5023 0.6292 0.0631 -179.8053 -179.503 0.6291 0.0631 -179.8048 179.5022 -0.6293 -0.0631 179.8053 -180.0145 -0.0154 -0.0023 179.9967 -180.0032 -0.0054 0.0094 180.0072 0.0629 179.9087 -179.8051 0.0407 -0.063 -179.909 179.8055 -0.0405 -0.063 -179.9087 179.805 -0.0407 0.063 179.909 -179.8056 0.0405 -0.0039 -180.0017 -180.003 -0.0007 180.0026 0.0025 0.0017 -179.9984 180.0016 0.0004 -0.0006 -180.0018 0.0 179.8456 -179.8456 0.0 0.0001 -179.8459 179.8459 0.0 -0.0014 -180.0016 179.9987 -0.0015 0.001 -179.9992 180.0022 0.0021 0.0 180.0001 180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2555999999998 AuxInfo=1/0/N:19,21,20,22,25,26,13,15,14,16,23,24,7,9,8,10,17,18,3,4,5,6,11,12,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:40O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s7;s8;s9;s10;s11;s12s17;s13;s14;s15s19;s16s20;s17;s18;s23;s24s25;s3;s4;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.408950 0.000000 2.959429 4.792512 0.000000 4.792511 2.959430 2.627117 0.000000 2.370377 3.595262 1.526463 2.424704 0.000000 3.595261 2.370378 2.424704 1.526462 1.350949 0.000000 4.059812 4.918148 1.527789 2.465318 2.422429 2.791686 0.000000 4.058668 4.917537 1.527796 2.465314 2.422469 2.791630 2.423034 0.000000 4.918296 4.059588 2.465314 1.527794 2.791624 2.422460 1.424998 2.811014 0.000000 4.917386 4.058895 2.465318 1.527793 2.791692 2.422437 2.810982 1.424994 2.423035 0.000000 1.212006 4.197099 2.635204 3.845349 1.487034 2.498819 3.637240 3.637572 4.181292 4.181624 0.000000 4.197097 1.212006 3.845348 2.635204 2.498817 1.487034 4.181617 4.181298 3.637564 3.637249 2.985177 0.000000 4.702406 6.118126 2.598949 3.767808 3.586982 4.085795 1.384575 3.572855 2.440006 4.098987 4.536690 5.389094 0.000000 4.700578 6.117221 2.598956 3.767806 3.587031 4.085726 3.572855 1.384577 4.099031 2.440005 4.537180 5.388637 4.477132 0.000000 6.118349 4.702050 3.767803 2.598953 4.085718 3.587022 2.440005 4.099026 1.384575 3.572853 5.388630 4.537173 2.832691 5.298033 0.000000 6.116994 4.700933 3.767810 2.598950 4.085800 3.586987 4.098991 2.440005 3.572858 1.384576 5.389099 4.536695 5.297979 2.832694 4.477133 0.000000 2.382071 3.647665 3.954630 4.398358 2.521069 2.874330 4.774239 4.774896 4.980316 4.980998 1.501376 2.542785 5.727171 5.728181 6.066014 6.067040 0.000000 3.647665 2.382070 4.398357 3.954628 2.874328 2.521068 4.980366 4.980947 4.774235 4.774898 2.542786 1.501375 6.066088 6.066968 5.727169 5.728178 1.410847 0.000000 5.954545 6.556263 3.857138 4.305350 4.666538 4.864006 2.402896 4.655574 2.785380 4.864005 5.674159 6.029931 1.408480 5.600332 2.434868 5.942060 6.697219 6.842375 0.000000 5.952453 6.555044 3.857142 4.305344 4.666606 4.863934 4.655555 2.402893 4.864040 2.785375 5.674758 6.029355 5.600303 1.408478 5.942103 2.434867 6.698515 6.843549 6.562180 0.000000 6.556590 5.954158 4.305343 3.857142 4.863928 4.666599 2.785378 4.864038 2.402895 4.655555 6.029348 5.674751 2.434866 5.942106 1.408480 5.600307 6.842312 6.697249 1.392584 6.708330 0.000000 6.554713 5.952842 4.305349 3.857137 4.864011 4.666543 4.864006 2.785376 4.655575 2.402892 6.029937 5.674165 5.942055 2.434868 5.600329 1.408478 6.843613 6.698482 6.708300 1.392585 6.562180 0.000000 2.827293 4.809488 5.120924 5.794494 3.803026 4.271276 5.994406 5.995427 6.318273 6.319297 2.492837 3.816885 6.813925 6.815583 7.372693 7.374304 1.397109 2.429062 7.808359 7.810515 8.054035 8.056162 0.000000 4.809488 2.827291 5.794494 5.120923 4.271275 3.803026 6.318318 6.319252 5.994394 5.995438 3.816886 2.492837 7.372761 7.374239 6.813910 6.815594 2.429061 1.397110 8.054090 8.056108 7.808377 7.810496 2.798620 0.000000 4.229026 5.042365 6.364349 6.645862 4.947767 5.134570 7.147910 7.149197 7.285521 7.286843 3.789742 4.303937 8.002875 8.004998 8.245873 8.248020 2.426844 2.802942 8.891956 8.894794 9.000442 9.003286 1.402662 2.422626 0.000000 5.042366 4.229023 6.645862 6.364347 5.134568 4.947766 7.285557 7.286805 7.147885 7.149219 4.303937 3.789740 8.245929 8.247966 8.002840 8.005027 2.802941 2.426843 9.000477 9.003250 8.891949 8.894797 2.422625 1.402661 1.394135 0.000000 2.591814 5.735859 1.107328 3.734033 2.206533 3.377602 2.223051 2.223047 3.440901 3.440897 2.754060 4.694135 2.801435 2.801424 4.643270 4.643267 4.234377 4.975871 4.196328 4.196316 4.934582 4.934574 5.185700 6.359126 6.529894 7.027656 0.000000 5.735860 2.591817 3.734033 1.107328 3.377603 2.206534 3.440915 3.440883 2.223071 2.223027 4.694137 2.754064 4.643289 4.643249 2.801462 2.801395 4.975874 4.234379 4.934607 4.934549 4.196355 4.196287 6.359128 5.185702 7.027659 6.529895 4.840602 0.000000 4.536294 6.903966 2.866973 4.623532 3.966576 4.743436 2.158338 3.943972 3.434427 4.763569 4.656571 6.053026 1.087879 4.617069 3.920528 5.958533 5.968928 6.534105 2.169537 5.849540 3.417808 6.418061 6.910846 7.859810 8.180240 8.596441 2.627838 5.581133 0.000000 4.534364 6.903142 2.866977 4.623528 3.966602 4.743361 3.943984 2.158339 4.763617 3.434425 4.657024 6.052597 4.617090 1.087878 5.958598 3.920531 5.969871 6.534899 5.849593 2.169538 6.418131 3.417811 6.912454 7.861174 8.182290 8.598370 2.627822 5.581097 4.497063 0.000000 6.904155 4.535910 4.623528 2.866978 4.743363 3.966604 3.434427 4.763611 2.158339 3.943980 6.052602 4.657031 3.920528 5.958593 1.087878 4.617085 6.534022 5.968910 3.417809 6.418121 2.169536 5.849583 7.859730 6.910813 8.596369 8.180186 5.581117 2.627867 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0.85512 0.86962 0.94759 0.14963 0.14694 0.30336 1.17440 0.81354 0.75300 0.46653 0.89730 0.74906 0.93788 -0.03923 0.19512 -0.26381 1.17440 0.81354 0.75300 0.46653 0.89730 0.74906 0.93788 -0.03923 0.19512 -0.26381 1.17435 0.81379 0.75379 0.36464 0.81509 0.87100 0.91517 0.11683 -0.03458 -0.21837 1.17435 0.81379 0.75379 0.36466 0.81523 0.87089 0.91514 0.11648 -0.03423 -0.21832 1.17435 0.81379 0.75379 0.36469 0.81509 0.87103 0.91514 0.11681 -0.03458 -0.21835 1.17435 0.81379 0.75379 0.36462 0.81523 0.87086 0.91516 0.11650 -0.03423 -0.21833 1.17447 0.81357 0.78674 0.35410 0.94609 0.70095 0.88113 0.30071 0.17218 0.11608 1.17447 0.81357 0.78674 0.35410 0.94609 0.70094 0.88113 0.30070 0.17218 0.11608 1.17433 0.81400 0.75123 0.55258 0.80939 0.88207 0.94875 0.20050 0.12119 0.21886 1.17433 0.81400 0.75123 0.55259 0.80956 0.88190 0.94875 0.20032 0.12137 0.21884 1.17433 0.81400 0.75123 0.55259 0.80939 0.88207 0.94875 0.20052 0.12119 0.21885 1.17433 0.81400 0.75123 0.55257 0.80956 0.88190 0.94875 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0.51111 0.20263 0.51111 0.20263 0.51732 0.23964 0.51732 0.23964 -0.5245 -0.0071 0.0000 0.5245 -127.0426 -141.5351 -148.7249 0.0167 -0.0003 0.0074 12.0582 -2.4342 -9.6240 0.0167 -0.0003 0.0074 -162.8545 -0.0030 0.0012 57.1051 0.0675 0.0033 31.3197 -0.0677 0.0002 -0.0038 -6017.0056 -2502.9491 -1768.3900 0.7988 0.0294 -0.0411 -0.1521 0.0264 -0.0272 -1438.4614 -1277.3704 -661.8209 -0.0183 0.0095 0.2006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2555999999998 AuxInfo=1/0/N:19,21,20,22,25,26,13,15,14,16,23,24,7,9,8,10,17,18,3,4,5,6,11,12,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:40O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s7;s8;s9;s10;s11;s12s17;s13;s14;s15s19;s16s20;s17;s18;s23;s24s25;s3;s4;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.517684 0.000000 2.988270 4.838079 0.000000 4.838079 2.988270 2.623791 0.000000 2.402296 3.656242 1.529104 2.439416 0.000000 3.656242 2.402296 2.439416 1.529104 1.376860 0.000000 4.097324 4.962347 1.542275 2.470811 2.441926 2.813965 0.000000 4.097479 4.962349 1.542272 2.470811 2.441897 2.813946 2.453766 0.000000 4.962284 4.097402 2.470812 1.542274 2.813969 2.441924 1.420196 2.835124 0.000000 4.962412 4.097402 2.470810 1.542273 2.813942 2.441899 2.835124 1.420198 2.453766 0.000000 1.274226 4.243842 2.647683 3.847391 1.478645 2.505079 3.657203 3.657192 4.194386 4.194375 0.000000 4.243841 1.274226 3.847391 2.647683 2.505079 1.478645 4.194361 4.194399 3.657177 3.657218 2.969822 0.000000 4.742028 6.181662 2.631804 3.795257 3.622414 4.128655 1.404850 3.619738 2.453782 4.141250 4.574891 5.421533 0.000000 4.742285 6.181671 2.631802 3.795258 3.622384 4.128636 3.619734 1.404851 4.141246 2.453784 4.574883 5.421593 4.535429 0.000000 6.181569 4.742152 3.795259 2.631803 4.128660 3.622412 2.453783 4.141250 1.404850 3.619738 5.421568 4.574853 2.849919 5.356505 0.000000 6.181763 4.742160 3.795256 2.631803 4.128631 3.622386 4.141246 2.453783 3.619734 1.404850 5.421558 4.574921 5.356506 2.849919 4.535429 0.000000 2.431032 3.713386 3.974570 4.420861 2.533245 2.895428 4.803666 4.803633 5.010316 5.010283 1.500494 2.548024 5.772131 5.772091 6.114511 6.114468 0.000000 3.713386 2.431032 4.420861 3.974570 2.895428 2.533245 5.010316 5.010284 4.803668 4.803631 2.548024 1.500494 6.114510 6.114469 5.772135 5.772087 1.428012 0.000000 6.009821 6.627090 3.900547 4.350023 4.717824 4.919743 2.433318 4.713385 2.815729 4.921717 5.724120 6.079683 1.419135 5.668577 2.458048 6.013388 6.756757 6.904501 0.000000 6.010120 6.627104 3.900545 4.350025 4.717792 4.919720 4.713380 2.433319 4.921712 2.815732 5.724113 6.079765 5.668575 1.419135 6.013385 2.458049 6.756709 6.904451 6.640786 0.000000 6.626962 6.009964 4.350026 3.900546 4.919748 4.717821 2.815730 4.921717 2.433318 4.713386 6.079728 5.724075 2.458049 6.013387 1.419134 5.668578 6.904500 6.756760 1.413394 6.789530 0.000000 6.627231 6.009977 4.350023 3.900547 4.919715 4.717795 4.921711 2.815731 4.713380 2.433319 6.079720 5.724159 6.013386 2.458048 5.668575 1.419135 6.904451 6.756706 6.789531 1.413394 6.640786 0.000000 2.876543 4.887724 5.158982 5.834429 3.831254 4.309884 6.041015 6.040965 6.364991 6.364941 2.516897 3.839209 6.873662 6.873591 7.437250 7.437179 1.414535 2.458101 7.881942 7.881853 8.131728 8.131640 0.000000 4.887724 2.876544 5.834429 5.158982 4.309884 3.831255 6.364995 6.364938 6.041021 6.040959 3.839209 2.516897 7.437256 7.437175 6.873673 6.873580 2.458101 1.414535 8.131737 8.131632 7.881953 7.881842 2.830054 0.000000 4.287187 5.118208 6.408077 6.691800 4.983396 5.175387 7.199911 7.199835 7.338291 7.338214 3.817397 4.333523 8.068915 8.068799 8.315316 8.315199 2.450248 2.833120 8.971942 8.971792 9.082836 9.082685 1.411341 2.449653 0.000000 5.118207 4.287187 6.691800 6.408077 5.175387 4.983397 7.338292 7.338213 7.199915 7.199832 4.333523 3.817397 8.315317 8.315198 8.068921 8.068793 2.833120 2.450248 9.082839 9.082683 8.971947 8.971786 2.449653 1.411341 1.416550 0.000000 2.600390 5.776795 1.100023 3.723363 2.194138 3.384409 2.228345 2.228355 3.437222 3.437230 2.764328 4.686538 2.826252 2.826268 4.661716 4.661725 4.245808 4.991348 4.231042 4.231059 4.971709 4.971723 5.216431 6.392124 6.566717 7.067756 0.000000 5.776795 2.600390 3.723363 1.100023 3.384409 2.194138 3.437222 3.437229 2.228346 2.228354 4.686538 2.764328 4.661716 4.661725 2.826253 2.826267 4.991348 4.245808 4.971709 4.971722 4.231043 4.231057 6.392124 5.216432 7.067756 6.566718 4.822555 0.000000 4.554317 6.968468 2.892999 4.647245 3.990243 4.781552 2.176764 3.983831 3.449348 4.799023 4.687873 6.078462 1.095721 4.666646 3.945636 6.012073 6.003744 6.576022 2.188854 5.909309 3.452028 6.484239 6.959192 7.918192 8.235974 8.658675 2.649771 5.597631 0.000000 4.554588 6.968478 2.892997 4.647245 3.990217 4.781537 3.983824 2.176763 4.799016 3.449350 4.687869 6.078519 4.666640 1.095721 6.012068 3.945636 6.003710 6.575988 5.909305 2.188855 6.484234 3.452028 6.959127 7.918121 8.235867 8.658566 2.649788 5.597639 4.536936 0.000000 6.968385 4.554446 4.647246 2.892998 4.781556 3.990240 3.449349 4.799022 2.176764 3.983830 6.078493 4.687836 3.945636 6.012072 1.095721 4.666645 6.576023 6.003747 3.452028 6.484237 2.188855 5.909308 7.918187 6.959202 8.658674 8.235980 5.597631 2.649771 5.041350 6.782255 0.000000 6.968560 4.554458 4.647244 2.892998 4.781533 3.990219 4.799017 3.449349 3.983825 2.176764 6.078487 4.687906 6.012070 3.945636 4.666642 1.095721 6.575987 6.003705 6.484237 3.452029 5.909307 2.188855 7.918124 6.959116 8.658566 8.235860 5.597639 2.649787 6.782258 5.041350 4.536937 0.000000 6.702863 7.664522 4.804046 5.444989 5.670096 5.966333 3.426765 5.661748 3.911316 5.967502 6.556816 7.101168 2.181185 6.504039 3.448592 7.031199 7.613359 7.844649 1.095606 7.494915 2.176926 7.727381 8.651950 9.052178 9.755865 9.935973 4.960232 6.056231 2.518338 6.625664 4.354749 7.518063 0.000000 6.703201 7.664540 4.804044 5.444991 5.670065 5.966312 5.661740 3.426766 5.967494 3.911320 6.556812 7.101258 6.504034 2.181185 7.031193 3.448594 7.613311 7.844598 7.494911 1.095606 7.727376 2.176927 8.651854 9.052065 9.755699 9.935800 4.960250 6.056245 6.625665 2.518338 7.518060 4.354750 8.278142 0.000000 7.664384 6.703023 5.444992 4.804044 5.966338 5.670092 3.911318 5.967502 3.426765 5.661748 7.101216 6.556766 3.448593 7.031198 2.181184 6.504040 7.844649 7.613363 2.176927 7.727380 1.095606 7.494915 9.052168 8.651963 9.935970 9.755872 6.056231 4.960233 4.354750 7.518060 2.518337 6.625666 2.503659 8.648463 0.000000 7.664677 6.703041 5.444989 4.804045 5.966306 5.670068 5.967494 3.911319 5.661740 3.426767 7.101210 6.556861 7.031194 3.448592 6.504034 2.181186 7.844598 7.613307 7.727377 2.176926 7.494912 1.095606 9.052073 8.651841 9.935803 9.755692 6.056245 4.960248 7.518063 4.354750 6.625664 2.518339 8.648466 2.503658 8.278142 0.000000 2.528219 5.838101 5.268361 6.397157 4.154554 4.916335 6.237959 6.237923 6.785254 6.785219 2.691066 4.706001 6.933039 6.932989 7.897462 7.897414 2.160081 3.439869 8.030095 8.030035 8.460250 8.460190 1.094662 3.924467 2.191832 3.451572 5.093879 7.081702 6.844868 6.844822 8.494304 8.494263 8.717453 8.717388 9.410584 9.410521 0.000000 5.838101 2.528219 6.397157 5.268361 4.916335 4.154554 6.785258 6.785215 6.237966 6.237917 4.706001 2.691066 7.897468 7.897409 6.933050 6.932978 3.439869 2.160081 8.460259 8.460181 8.030108 8.030022 3.924467 1.094662 3.451572 2.191832 7.081702 5.093880 8.494310 8.494259 6.844879 6.844810 9.410594 9.410512 8.717467 8.717374 5.018687 0.000000 4.947553 6.191333 7.328418 7.764907 5.959012 6.242353 8.154522 8.154432 8.370318 8.370228 4.691791 5.428611 8.952715 8.952575 9.343822 9.343682 3.441714 3.928229 9.874731 9.874548 10.052822 10.052639 2.176109 3.441136 1.095113 2.180844 7.381715 8.160800 9.037127 9.036994 9.712261 9.712132 10.607107 10.606901 10.899412 10.899207 2.530270 4.359319 0.000000 6.191333 4.947553 7.764907 7.328418 6.242353 5.959012 8.370319 8.370227 8.154526 8.154429 5.428611 4.691791 9.343823 9.343681 8.952721 8.952569 3.928229 3.441714 10.052825 10.052636 9.874738 9.874542 3.441136 2.176109 2.180844 1.095113 8.160800 7.381716 9.712262 9.712132 9.037133 9.036987 10.899416 10.899204 10.607115 10.606893 4.359319 2.530270 2.510896 0.000000 0.3229933 0.1618929 0.1472027 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= 280 280 280 280 280 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 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= 17020 NPrTT= 88998 LenC2= 14920 LenP2D= 47887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.56D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 277 278 279 279 279 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1071.64368470492 -1071.75488901001 -0.111204305088 -1071.85281640297 -0.097927392962 -1071.25912123370 0.593695169272 -1071.94214349216 -0.683022258458 -1071.98888038737 -0.046736895212 -1071.98928842850 -0.000408041134 -1071.98931405241 -0.000025623907 -1071.98932117239 -0.000007119980 -1071.98935851633 -0.000037343942 -1071.98935839921 0.000000117119 -1071.98935897187 -0.000000572654 -1071.98935969822 -0.000000726348 -1071.98935975928 -0.000000061065 -1071.98935976088 -0.000000001593 -1071.98935976101 -0.000000000133 -1071.98935976108 -0.000000000075 -1071.98935976107 0.000000000014 -1071.98935976 18 1.067811791062e+03 -6.775209521700e+03 2.495099576174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06334763e-01 -2.79873733e-03 -3.60723649e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 6 6 6 6 6 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 0.002933171 0.000063619 -0.083867165 0.002935419 0.000061828 0.083866602 -0.002260750 0.000010962 -0.004298320 -0.002259822 0.000016782 0.004298059 -0.001240317 -0.000104390 -0.023004424 -0.001240691 0.000038628 0.023004292 -0.004434702 0.006157678 0.008541321 -0.004435574 -0.006162756 0.008532675 -0.004433564 0.006172176 -0.008534084 -0.004438239 -0.006150019 -0.008539916 -0.000039147 0.000135378 0.080989783 -0.000040724 -0.000176922 -0.080988459 0.002713166 -0.004343925 -0.006639748 0.002719385 0.004340105 -0.006636240 0.002715078 -0.004346971 0.006636745 0.002718590 0.004338609 0.006640116 0.007168925 -0.000100085 -0.005240035 0.007167883 0.000054691 0.005239331 0.003999566 -0.006439633 -0.009897656 0.004009547 0.006442984 -0.009893887 0.004000510 -0.006446720 0.009894698 0.004008852 0.006436801 0.009897096 -0.006624520 -0.000009954 -0.011129554 -0.006622909 0.000019284 0.011130521 -0.006100106 0.000010392 -0.012492668 -0.006102152 -0.000011974 0.012493432 -0.000598304 0.000000066 0.004693530 -0.000598671 0.000001492 -0.004693507 -0.000439199 0.000519781 -0.005208129 -0.000441462 -0.000515759 -0.005208183 -0.000440342 0.000516276 0.005208446 -0.000439883 -0.000519446 0.005207006 0.002149850 -0.003790206 -0.001759390 0.002153565 0.003787649 -0.001756852 0.002149030 -0.003790595 0.001756796 0.002154368 0.003786724 0.001759220 0.001668845 0.000002219 0.000152289 0.001668651 -0.000000814 -0.000153125 -0.002902356 0.000000581 -0.001333926 -0.002900970 -0.000004537 0.001333310 0.083867165 0.016043176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1072.00390524115 -1072.00403044502 -0.000125203872 -1072.00402705808 0.000003386941 -1072.00403166148 -0.000004603404 -1072.00406098184 -0.000029320362 -1072.00406179078 -0.000000808939 -1072.00406128398 0.000000506800 -1072.00406202603 -0.000000742043 -1072.00406204855 -0.000000022524 -1072.00406205218 -0.000000003631 -1072.00406205272 -0.000000000544 -1072.00406205285 -0.000000000121 -1072.00406205290 -0.000000000055 -1072.00406205 13 1.066611631119e+03 -6.734179338963e+03 2.475307382987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771390 -18.771387 -10.005351 -10.005332 -9.945092 -9.944664 -9.940422 -9.940154 -9.934728 -9.934709 -9.932432 -9.932133 -9.928765 -9.928744 -9.922660 -9.922638 -9.922373 -9.922370 -9.911506 -9.911503 -9.911490 -9.911487 -9.910537 -9.910535 -9.910234 -9.910234 -0.962528 -0.960644 -0.839850 -0.807648 -0.779428 -0.769785 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57.395559 57.389088 57.418360 105.845302 105.840431 1.066611631119D+03 PT3769S Tue Dec 5 19:18:38 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O C C C C C 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 -0.135531 -0.135532 -0.786781 -0.786781 0.316202 0.316203 0.428283 0.428218 0.428255 0.428246 -0.246005 -0.246003 -0.472903 -0.472892 -0.472920 -0.472875 0.248599 0.248595 -0.239132 -0.239148 -0.239147 -0.239133 -0.376225 -0.376224 -0.233261 -0.233259 0.285643 0.285643 0.252629 0.252630 0.252633 0.252626 0.230186 0.230183 0.230185 0.230183 0.286266 0.286266 0.243038 0.243037 0.00000 -9.94466 -9.94042 -9.94015 -9.93473 -9.93471 -9.93243 -9.93213 -9.92877 -9.92874 -9.92266 -9.92264 -9.92237 -9.92237 -9.91151 -9.91150 -9.91149 -9.91149 -9.91054 -9.91053 -9.91023 -9.91023 -0.96253 -0.96064 -0.83985 -0.80765 -0.77943 -0.76978 -0.73258 -0.72274 -0.70592 -0.69324 -0.68084 -0.67504 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13256 0.85912 0.97872 0.86745 1.35422 0.94594 1.05393 0.42874 0.34762 0.20841 1.13256 0.85912 0.97872 0.86745 1.35422 0.94594 1.05393 0.42874 0.34762 0.20841 1.17422 0.81383 0.71003 0.81636 0.84935 0.86153 0.95120 0.14504 0.14385 0.30867 1.17422 0.81383 0.71003 0.81636 0.84935 0.86153 0.95120 0.14504 0.14385 0.30867 1.17443 0.81358 0.75408 0.46501 0.89808 0.74244 0.92923 -0.05192 0.19744 -0.25868 1.17443 0.81358 0.75408 0.46501 0.89808 0.74244 0.92923 -0.05192 0.19744 -0.25868 1.17438 0.81382 0.75255 0.38970 0.81062 0.86345 0.91337 0.12018 -0.03005 -0.21595 1.17438 0.81382 0.75255 0.38970 0.81069 0.86341 0.91334 0.11999 -0.02986 -0.21595 1.17438 0.81382 0.75255 0.38970 0.81062 0.86348 0.91334 0.12018 -0.03005 -0.21595 1.17438 0.81382 0.75255 0.38970 0.81069 0.86338 0.91337 0.11999 -0.02986 -0.21595 1.17455 0.81360 0.78370 0.40072 0.93825 0.69216 0.86272 0.31909 0.18853 0.09627 1.17455 0.81360 0.78370 0.40072 0.93825 0.69216 0.86272 0.31909 0.18853 0.09627 1.17437 0.81403 0.75115 0.56329 0.80347 0.87355 0.94281 0.20097 0.11733 0.21182 1.17437 0.81403 0.75115 0.56329 0.80356 0.87345 0.94281 0.20086 0.11745 0.21182 1.17437 0.81403 0.75115 0.56329 0.80347 0.87355 0.94281 0.20097 0.11734 0.21182 1.17437 0.81403 0.75115 0.56329 0.80356 0.87345 0.94280 0.20086 0.11745 0.21182 1.17434 0.81373 0.75191 0.48770 0.91461 0.77853 0.91513 -0.04921 0.22612 -0.29122 1.17434 0.81373 0.75191 0.48770 0.91461 0.77853 0.91514 -0.04921 0.22612 -0.29122 1.17442 0.81416 0.75474 0.53330 0.80078 0.88495 0.91702 0.21247 0.14546 -0.00140 1.17442 0.81416 0.75474 0.53330 0.80089 0.88486 0.91701 0.21238 0.14562 -0.00147 1.17442 0.81416 0.75474 0.53330 0.80078 0.88497 0.91701 0.21247 0.14553 -0.00147 1.17442 0.81416 0.75474 0.53330 0.80089 0.88484 0.91702 0.21238 0.14555 -0.00140 1.17439 0.81397 0.75554 0.56543 0.91402 0.72695 0.96812 0.03754 0.21523 0.20496 1.17439 0.81397 0.75554 0.56543 0.91402 0.72695 0.96812 0.03754 0.21523 0.20496 1.17443 0.81411 0.75717 0.54267 0.94160 0.73664 0.92096 0.11637 0.23780 -0.01242 1.17443 0.81411 0.75717 0.54267 0.94160 0.73664 0.92097 0.11636 0.23780 -0.01242 0.51040 0.19807 0.51040 0.19807 0.51556 0.23724 0.51556 0.23725 0.51556 0.23725 0.51556 0.23725 0.51564 0.25678 0.51564 0.25678 0.51564 0.25678 0.51564 0.25678 0.51019 0.19922 0.51019 0.19922 0.51481 0.24412 0.51481 0.24412 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O C C C C C 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 -0.176699 -0.176699 -0.774088 -0.774088 0.336294 0.336294 0.407917 0.407925 0.407921 0.407921 -0.269586 -0.269586 -0.452786 -0.452787 -0.452785 -0.452788 0.278354 0.278354 -0.235896 -0.235894 -0.235894 -0.235896 -0.376146 -0.376146 -0.229329 -0.229329 0.291527 0.291527 0.247195 0.247193 0.247194 0.247194 0.227573 0.227573 0.227573 0.227573 0.290590 0.290590 0.241069 0.241069 0.00000 -1.88233168e-01 2.58019212e-04 2.13843681e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4784 0.0007 0.0000 0.4784 -125.3711 -141.2916 -150.3684 -0.0074 -0.0003 0.0013 13.6393 -2.2812 -11.3581 -0.0074 -0.0003 0.0013 -173.2002 0.0927 0.0013 62.7774 0.1644 0.0038 33.8898 0.0510 0.0000 0.0101 -6052.2102 -2548.5783 -1818.3804 0.6764 0.0286 0.6344 -0.1541 0.0261 -0.0807 -1452.9646 -1298.5658 -677.0811 -0.0487 0.0096 0.2164 0 -1072.0040621 6.776E-9 2.266E-5 10.1404592,-1.6960265,-8.4444326,-0.0054713,-0.0002362,0.0009312 C01 [X(C24H14O2)] -0.1882332 0.000258 0.0000021 @ 0.000006260 0.000010462 0.000057482 0.000006238 -0.000009538 -0.000057640 -0.000078671 0.000000869 0.000003168 -0.000078664 0.000000345 -0.000003163 0.000053788 0.000006546 -0.000005690 0.000053736 -0.000013599 0.000005640 0.000018603 -0.000024722 -0.000010349 0.000021701 0.000026165 -0.000010196 0.000019206 -0.000025298 0.000009759 0.000021129 0.000025591 0.000010775 -0.000028780 -0.000027622 -0.000049141 -0.000028771 0.000031487 0.000049363 -0.000016252 0.000025213 -0.000003768 -0.000016189 -0.000025356 -0.000003402 -0.000016108 0.000025052 0.000003704 -0.000016334 -0.000025527 0.000003457 -0.000015601 0.000008480 -0.000054716 -0.000015529 -0.000010238 0.000054700 0.000008135 -0.000013232 0.000018251 0.000008040 0.000013321 0.000018413 0.000007969 -0.000013238 -0.000018346 0.000008218 0.000013305 -0.000018321 0.000058073 0.000001015 -0.000009509 0.000058066 -0.000002406 0.000009513 -0.000023480 -0.000000716 0.000029244 -0.000023475 0.000001068 -0.000029237 0.000012940 0.000000848 0.000004415 0.000012938 0.000000689 -0.000004410 0.000002011 0.000000679 -0.000001687 0.000001868 -0.000000645 -0.000001665 0.000002081 0.000000587 0.000001705 0.000001806 -0.000000735 0.000001642 0.000001977 -0.000006174 0.000002929 0.000001810 0.000006261 0.000002964 0.000001963 -0.000006218 -0.000003062 0.000001822 0.000006221 -0.000002842 -0.000012531 0.000000997 0.000004223 -0.000012522 0.000000811 -0.000004212 -0.000003737 -0.000000694 -0.000000344 -0.000003734 -0.000000054 0.000000351 320.2555999999998 AuxInfo=1/0/N:19,21,20,22,25,26,13,15,14,16,23,24,7,9,8,10,17,18,3,4,5,6,11,12,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:40O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s7;s8;s9;s10;s11;s12s17;s13;s14;s15s19;s16s20;s17;s18;s23;s24s25;s3;s4;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000220513 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C24H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2555999999998 0 1 AuxInfo=1/0/N:19,21,20,22,25,26,13,15,14,16,23,24,7,9,8,10,17,18,3,4,5,6,11,12,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:40O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s7;s8;s9;s10;s11;s12s17;s13;s14;s15s19;s16s20;s17;s18;s23;s24s25;s3;s4;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15325.inp" -scrdir="/scratch/" chk=000220513-Freq.chk nprocshared=4 mem=3GB #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 000220513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 12 12 12 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000079 0.000023 0.000589 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.126460e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2120.2562907494 288 680 288 87 87 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 0 320.2555999999998 AuxInfo=1/0/N:19,21,20,22,25,26,13,15,14,16,23,24,7,9,8,10,17,18,3,4,5,6,11,12,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:40O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s7;s8;s9;s10;s11;s12s17;s13;s14;s15s19;s16s20;s17;s18;s23;s24s25;s3;s4;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.517684 0.000000 2.988270 4.838079 0.000000 4.838079 2.988270 2.623791 0.000000 2.402296 3.656242 1.529104 2.439417 0.000000 3.656241 2.402296 2.439416 1.529104 1.376860 0.000000 4.097324 4.962347 1.542275 2.470810 2.441927 2.813965 0.000000 4.097480 4.962350 1.542272 2.470812 2.441897 2.813946 2.453766 0.000000 4.962284 4.097402 2.470812 1.542274 2.813969 2.441925 1.420196 2.835124 0.000000 4.962412 4.097402 2.470809 1.542273 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2555999999998 AuxInfo=1/0/N:19,21,20,22,25,26,13,15,14,16,23,24,7,9,8,10,17,18,3,4,5,6,11,12,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:40O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s5;s2s6;s7;s8;s9;s10;s11;s12s17;s13;s14;s15s19;s16s20;s17;s18;s23;s24s25;s3;s4;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3229933 0.1618929 0.1472027 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= 17020 NPrTT= 88998 LenC2= 14920 LenP2D= 47887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.56D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 277 278 279 279 279 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1071.67428834318 -1071.77088628657 -0.096597943396 -1071.84573142756 -0.074845140987 -1071.34868175522 0.497049672338 -1071.96893668616 -0.620254930935 -1072.00334424299 -0.034407556831 -1072.00397387895 -0.000629635964 -1072.00400031454 -0.000026435585 -1072.00400793096 -0.000007616423 -1072.00405084450 -0.000042913538 -1072.00406082410 -0.000009979598 -1072.00405400161 0.000006822490 -1072.00406171291 -0.000007711306 -1072.00406204360 -0.000000330691 -1072.00406205124 -0.000000007639 -1072.00406205266 -0.000000001418 -1072.00406205278 -0.000000000121 -1072.00406205281 -0.000000000026 -1072.00406205281 0.000000000002 -1072.00406205 19 1.066611633276e+03 -6.734179401304e+03 2.475307415226e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271390 IEndB= 271390 NGot= 402653184 MDV= 402481667 LenX= 402481667 LenY= 402398282 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. 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 1.21D+03 2.49D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 8.75D+02 7.55D+00. 120 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 2.74D+00 1.85D-01. 120 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.58D-03 6.16D-03. 106 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 3.47D-07 5.38D-05. 23 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 3.66D-11 6.75D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 7.54D-15 9.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 612 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.898 -0.003 218.216 0.000 0.003 259.830 486.411 -0.008 372.249 0.000 0.029 803.822 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8644S Tue Dec 5 19:54:54 2017 -18.77139 -18.77139 -10.00535 -10.00533 -9.94509 -9.94466 -9.94042 -9.94015 -9.93473 -9.93471 -9.93243 -9.93213 -9.92877 -9.92874 -9.92266 -9.92264 -9.92237 -9.92237 -9.91151 -9.91150 -9.91149 -9.91149 -9.91054 -9.91053 -9.91023 -9.91023 -0.96253 -0.96064 -0.83985 -0.80765 -0.77943 -0.76978 -0.73258 -0.72274 -0.70591 -0.69324 -0.68084 -0.67504 -0.66193 -0.62290 -0.61636 -0.57154 -0.56995 -0.55399 -0.54545 -0.54341 -0.52926 -0.50975 -0.49348 -0.47114 -0.46180 -0.45836 -0.44066 -0.42661 -0.41310 -0.41105 -0.40624 -0.40447 -0.40104 -0.39946 -0.39529 -0.38529 -0.38125 -0.37618 -0.37461 -0.37456 -0.36986 -0.36049 -0.34508 -0.33878 -0.33293 -0.32516 -0.32177 -0.31855 -0.31807 -0.30735 -0.30395 -0.29340 -0.25823 -0.24959 -0.24939 -0.23362 -0.23347 -0.22803 -0.22638 -0.21687 -0.20795 -0.15274 -0.08183 -0.06344 -0.05082 -0.04836 -0.03163 -0.02734 -0.00780 0.02922 0.08407 0.08543 0.09047 0.09488 0.09732 0.10469 0.10500 0.11914 0.12252 0.12407 0.12541 0.12742 0.12745 0.13443 0.13494 0.13738 0.15270 0.15277 0.16229 0.16560 0.17786 0.18884 0.18980 0.19080 0.19509 0.19925 0.20765 0.21792 0.22167 0.22570 0.23203 0.23958 0.24680 0.25024 0.25145 0.25991 0.26186 0.26802 0.27665 0.27864 0.27910 0.28837 0.29093 0.29531 0.30879 0.30985 0.31255 0.31724 0.31932 0.32110 0.32224 0.32955 0.34166 0.34346 0.34468 0.34730 0.35578 0.35941 0.36021 0.36368 0.36616 0.36776 0.37099 0.38007 0.38215 0.38559 0.39240 0.39560 0.40645 0.40960 0.41166 0.42102 0.42339 0.42417 0.42732 0.43457 0.44489 0.44589 0.45351 0.45381 0.47468 0.48119 0.48520 0.48743 0.49128 0.49892 0.50190 0.51248 0.51258 0.53009 0.53213 0.54504 0.54536 0.54640 0.56148 0.56496 0.59949 0.60701 0.60856 0.61318 0.61416 0.62043 0.62562 0.64219 0.64681 0.65525 0.66894 0.68182 0.68916 0.69729 0.70028 0.70954 0.71600 0.72190 0.75294 0.76185 0.78498 0.78994 0.81626 0.82122 0.82347 0.83333 0.86277 0.86429 0.88574 0.88613 0.89689 0.90930 0.92392 0.93485 0.93685 0.94820 0.95008 0.96433 1.00093 1.00619 1.02288 1.02710 1.04445 1.04866 1.07197 1.09320 1.10236 1.11907 1.12517 1.12636 1.13204 1.15555 1.18388 1.19745 1.19786 1.20958 1.22076 1.24233 1.26254 1.28472 1.29730 1.32265 1.32621 1.38500 1.46100 1.47672 1.48417 1.64021 1.66431 1.72399 22.22779 22.35087 22.38086 22.45092 22.51668 22.55167 22.55921 22.56483 22.57178 22.58894 22.59646 22.65476 22.67945 22.68228 22.68505 22.69141 22.69734 22.70122 22.70401 22.74746 22.76516 22.79674 22.79915 22.80447 41.52176 41.55337 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O C C C C C 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 -0.176698 -0.176699 -0.774088 -0.774087 0.336294 0.336295 0.407917 0.407925 0.407921 0.407921 -0.269586 -0.269586 -0.452786 -0.452787 -0.452784 -0.452788 0.278354 0.278355 -0.235895 -0.235894 -0.235894 -0.235896 -0.376147 -0.376146 -0.229329 -0.229329 0.291527 0.291527 0.247195 0.247193 0.247194 0.247194 0.227573 0.227573 0.227573 0.227573 0.290590 0.290590 0.241069 0.241069 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C C C C C C C C C C C C C C C -0.176698 -0.176699 -0.482561 -0.482560 0.336294 0.336295 0.407917 0.407925 0.407921 0.407921 -0.269586 -0.269586 -0.205591 -0.205594 -0.205590 -0.205595 0.278354 0.278355 -0.008323 -0.008322 -0.008321 -0.008323 -0.085556 -0.085556 0.011740 0.011740 0.00000 -1.88226536e-01 1.83163748e-04 -1.35354059e-06 2.99898497e+02 -2.91846328e-03 2.18215801e+02 -5.03302355e-05 3.14480801e-03 2.59830498e+02 -11.4071 -10.4013 -0.0008 -0.0004 0.0005 4.7763 34.0145 56.6646 61.4755 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 34.0142 56.6519 61.4755 75.4423 126.6930 127.5369 137.8778 157.6948 172.6590 226.4609 252.7578 265.8013 298.3606 346.4728 362.0454 368.2864 371.9830 420.4456 421.0647 431.3676 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