Gaussian 09 GINC-KIMIK2034 CBGUSER 000146239 EM64L-G09RevD.01 21-Jul-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 250.18739999999985 0 1 AuxInfo=1/0/N:11,17,19,20,6,7,14,18,4,5,8,9,13,15,12,16,10,3,1,2/E:(5,6)(9,10)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:45O1ONCCCCCCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s1s9;s9;s10;s12;s12;s13;s2s15;s13;s14s16;s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s14;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29571.inp" -scrdir="/scratch/" chk=000146239.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146239 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 16 16 14 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 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 19 20 20 20 10 16 20 4 5 8 6 21 22 7 23 24 7 25 26 27 28 9 29 30 10 11 31 12 32 33 34 13 14 15 17 18 35 16 19 18 36 37 38 39 40 41 42 43 44 45 1.2306 1.3626 1.4261 1.4626 1.4627 1.4554 1.5215 1.0946 1.0976 1.5215 1.0976 1.0943 1.5256 1.0947 1.0964 1.0964 1.0947 1.5356 1.0987 1.0983 1.5293 1.5328 1.0966 1.4924 1.0957 1.0945 1.0942 1.3768 1.3781 1.3949 1.4965 1.3949 1.0857 1.3949 1.4957 1.395 1.095 1.0953 1.0935 1.0868 1.0953 1.0947 1.0948 1.0946 1.0935 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 16 4 4 5 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 7 7 25 5 5 5 6 6 27 3 3 3 9 9 29 8 8 8 10 10 11 1 1 9 9 9 9 32 32 33 10 10 13 12 12 15 12 12 18 13 13 16 2 2 15 13 13 13 36 36 37 14 14 16 15 15 15 40 40 41 2 2 2 43 43 44 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 5 8 8 6 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 9 29 30 29 30 30 10 11 31 11 31 31 9 12 12 32 33 34 33 34 34 13 14 14 15 17 17 18 35 35 16 19 19 15 18 18 36 37 38 37 38 38 16 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.003 105.0435 112.4378 112.4414 102.9205 112.1971 111.7653 111.5835 109.7133 108.5939 102.9612 111.871 113.0515 109.7094 110.4044 108.7244 105.1509 111.5292 110.8081 111.7486 109.7532 107.8663 105.1706 110.8611 111.4971 109.7396 111.7199 107.8689 111.7749 111.3307 108.4048 109.662 109.1367 106.3549 109.063 112.0549 109.9532 109.3699 106.9819 109.2841 121.3754 118.7953 119.8262 111.086 111.0282 111.8173 107.388 108.3083 107.0095 120.0187 117.4252 122.556 118.7446 121.3156 119.9398 118.7047 121.7597 119.534 119.9964 120.3486 119.6549 120.8585 119.1476 119.9939 110.0085 111.3441 113.24 109.1082 107.8488 105.0857 120.0044 119.5855 120.41 111.2523 112.6557 110.185 105.4327 109.2624 107.8708 110.3528 108.2403 110.9563 108.6186 109.9941 108.6113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 16 16 16 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 8 8 11 11 31 31 8 8 8 10 10 10 31 31 31 1 1 9 9 10 10 14 14 10 10 13 13 12 12 17 17 12 12 12 15 15 15 12 12 35 35 13 13 19 19 13 13 13 16 16 16 2 2 15 15 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 18 18 18 18 15 18 43 44 45 6 21 22 6 21 22 7 23 24 7 23 24 9 29 30 9 29 30 7 25 26 7 25 26 7 25 26 6 27 28 6 27 28 6 27 28 5 27 28 5 27 28 5 27 28 10 11 31 10 11 31 10 11 31 1 12 1 12 1 12 32 33 34 32 33 34 32 33 34 13 14 13 14 15 17 15 17 18 35 18 35 16 19 16 19 36 37 38 36 37 38 16 39 16 39 2 18 2 18 40 41 42 40 41 42 14 39 14 39 -90.0105 90.0158 -64.029 177.2335 58.1521 -42.2738 -162.3551 75.3871 -164.8653 75.0535 -47.2044 42.1406 -75.5887 161.2673 164.7297 47.0005 -76.1436 -177.732 59.2462 -57.4032 63.9496 -59.0723 -175.7216 25.2311 146.5292 -93.2894 145.7344 -92.9675 27.214 -93.868 27.4301 147.6115 -24.8819 93.6612 -146.1397 94.3599 -147.097 -26.8978 -145.833 -27.29 92.9092 -0.2137 -119.5077 120.8983 -121.3682 119.3377 -0.2562 119.0137 -0.2803 -119.8743 178.6559 57.4165 -64.3304 -57.3795 -178.6189 59.6342 58.756 -62.4835 175.7697 -28.4085 150.9485 94.4527 -86.1903 -147.2928 32.0643 60.467 179.8977 -60.6646 -60.5954 58.8353 178.2729 -177.4035 -57.9728 61.4648 89.3753 -90.6214 -89.9983 90.005 -179.9977 0.0049 -0.0012 -179.9985 -179.9995 0.4709 0.0039 -179.5257 0.0047 -179.9982 -179.9979 -0.0008 101.0769 -137.8368 -19.6783 -78.9204 42.1659 160.3244 -0.0101 -179.9378 179.5302 -0.3975 -179.9844 -0.011 0.0184 179.9919 44.3933 162.5404 -76.9463 -135.6096 -17.4625 103.0508 179.9876 -0.0853 0.0137 179.9408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 270 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 12474 LenP2D= 39245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.12D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00304 0.00336 0.00355 0.00540 0.00798 0.00885 0.00937 0.00977 0.01219 0.01612 0.01719 0.01855 0.02012 0.02118 0.02143 0.02227 0.02257 0.02346 0.02412 0.02597 0.02841 0.03498 0.03613 0.04172 0.04350 0.04574 0.04784 0.05038 0.05180 0.05495 0.05549 0.05618 0.05650 0.05699 0.06012 0.06107 0.06261 0.06991 0.07077 0.07099 0.07220 0.07262 0.07278 0.08236 0.08375 0.09274 0.09449 0.09702 0.10028 0.10720 0.11520 0.12837 0.14799 0.14952 0.15236 0.15837 0.15931 0.15985 0.15999 0.16006 0.16011 0.16020 0.16060 0.16082 0.16126 0.16248 0.16339 0.16569 0.17674 0.20416 0.20725 0.22303 0.22896 0.23739 0.24492 0.24663 0.24914 0.25010 0.25296 0.26041 0.28318 0.28706 0.28895 0.29013 0.29691 0.30906 0.31144 0.32458 0.32844 0.33016 0.33534 0.33878 0.33900 0.33947 0.34014 0.34081 0.34087 0.34117 0.34188 0.34202 0.34217 0.34242 0.34262 0.34271 0.34289 0.34290 0.34296 0.34310 0.34336 0.34353 0.34366 0.34428 0.34642 0.34919 0.35309 0.35419 0.35705 0.37657 0.38672 0.40358 0.43123 0.44688 0.46756 0.47344 0.49810 0.50458 0.53803 0.88920 RFO step: Lambda=-1.52218784D-07. 1 2 3 0.00170532 0.00000182 0.00000000 0.00000142 0.00000020 0.00000020 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 A83 A84 A85 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 2.39979 2.65469 2.76880 2.80745 2.80773 2.78319 2.92207 2.08708 2.11928 2.94063 2.12087 2.08757 2.95981 2.08617 2.08531 2.08481 2.08647 2.93476 2.12412 2.08884 2.91234 2.93626 2.08508 2.84168 2.08718 2.08904 2.08506 2.70840 2.68154 2.68896 2.87832 2.65263 2.06860 2.69695 2.86962 2.67615 2.09413 2.08726 2.07965 2.06629 2.08838 2.07813 2.09391 2.09207 2.07847 2.09184 2.05803 1.83651 1.99748 2.01351 1.80171 1.92940 1.95006 1.97835 1.92300 1.88206 1.82469 1.93655 1.93714 1.92396 1.96552 1.87689 1.82078 1.95156 1.91873 1.96572 1.92323 1.88376 1.83232 1.93936 1.93279 1.93024 1.95425 1.87598 1.96799 1.93821 1.90175 1.90942 1.87893 1.86364 1.92295 1.93385 1.92249 1.88151 1.91582 1.88643 2.07474 2.09609 2.10484 1.91919 1.94377 1.90337 1.89420 1.89506 1.90760 2.18698 2.01324 2.08290 2.09013 2.13099 2.05996 2.11994 2.06102 2.10216 2.07989 2.11789 2.08524 2.01755 2.14960 2.11592 1.95463 1.92791 1.95789 1.86021 1.88573 1.87289 2.07589 2.09034 2.11694 1.94561 1.93117 1.94247 1.89571 1.86806 1.87816 1.94302 1.83313 1.94201 1.91547 1.91354 1.91519 -3.12482 0.00080 -1.06379 -3.13571 1.07641 -0.75008 -2.87119 1.31590 -2.97874 1.18333 -0.91276 0.65700 -1.41676 2.78061 2.87592 0.80217 -1.28365 -2.91011 1.22295 -0.82506 1.23804 -0.91208 -2.96010 0.53588 2.66518 -1.52598 2.62360 -1.53029 0.56174 -1.54886 0.58044 2.67246 -0.30072 1.78644 -2.41309 1.78155 -2.41448 -0.33082 -2.40553 -0.31838 1.76528 -0.14327 -2.23651 1.95493 -2.26321 1.92674 -0.16501 1.91550 -0.17773 -2.26948 3.13392 1.05328 -1.03317 -0.98321 -3.06385 1.13288 1.03571 -1.04493 -3.13139 -0.92728 2.34562 1.18497 -1.82532 -3.04734 0.22556 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0.00118 0.00111 0.00123 0.00120 0.00115 0.00127 0.00124 -0.00124 -0.00137 -0.00132 -0.00135 -0.00147 -0.00142 -0.00141 -0.00154 -0.00149 0.00073 0.00051 0.00040 0.00049 0.00027 0.00016 0.00051 0.00029 0.00019 0.00024 0.00005 0.00048 0.00030 0.00049 0.00030 0.00146 0.00178 0.00190 0.00160 0.00192 0.00204 0.00161 0.00194 0.00206 0.00062 0.00008 0.00082 0.00028 -0.00107 -0.00155 -0.00051 -0.00099 0.00051 0.00045 0.00000 -0.00005 0.00056 0.00028 0.00102 0.00073 0.00310 0.00301 0.00270 0.00263 0.00255 0.00224 0.00043 0.00074 0.00049 0.00080 -0.00030 -0.00012 -0.00002 0.00016 -0.00288 -0.00282 -0.00293 -0.00317 -0.00311 -0.00322 -0.00018 -0.00050 -0.00037 -0.00069 2.39994 2.65465 2.76881 2.80755 2.80783 2.78304 2.92197 2.08708 2.11925 2.94069 2.12083 2.08758 2.95983 2.08617 2.08532 2.08482 2.08648 2.93487 2.12412 2.08883 2.91226 2.93639 2.08509 2.84162 2.08719 2.08895 2.08513 2.70825 2.68183 2.68919 2.87840 2.65256 2.06859 2.69677 2.86955 2.67617 2.09410 2.08734 2.07961 2.06632 2.08833 2.07817 2.09393 2.09207 2.07853 2.09173 2.05819 1.83656 1.99745 2.01348 1.80154 1.92940 1.95004 1.97841 1.92307 1.88212 1.82474 1.93657 1.93706 1.92389 1.96554 1.87695 1.82073 1.95166 1.91861 1.96573 1.92321 1.88381 1.83233 1.93944 1.93275 1.93030 1.95419 1.87594 1.96811 1.93823 1.90186 1.90896 1.87892 1.86387 1.92260 1.93411 1.92252 1.88174 1.91572 1.88636 2.07483 2.09605 2.10480 1.91933 1.94370 1.90310 1.89442 1.89477 1.90788 2.18721 2.01311 2.08279 2.09022 2.13106 2.05976 2.11992 2.06098 2.10223 2.07984 2.11778 2.08538 2.01755 2.14959 2.11593 1.95479 1.92764 1.95791 1.86020 1.88593 1.87278 2.07596 2.09022 2.11699 1.94558 1.93112 1.94249 1.89580 1.86810 1.87808 1.94301 1.83318 1.94200 1.91527 1.91367 1.91521 -3.12397 0.00147 -1.06343 -3.13514 1.07692 -0.75035 -2.87143 1.31560 -2.97898 1.18312 -0.91304 0.65647 -1.41724 2.78009 2.87537 0.80167 -1.28419 -2.91218 1.22139 -0.82699 1.23595 -0.91366 -2.96204 0.53682 2.66616 -1.52494 2.62446 -1.52939 0.56270 -1.54784 0.58150 2.67359 -0.29962 1.78765 -2.41191 1.78266 -2.41325 -0.32962 -2.40438 -0.31711 1.76652 -0.14451 -2.23788 1.95361 -2.26456 1.92526 -0.16644 1.91409 -0.17927 -2.27097 3.13465 1.05379 -1.03277 -0.98272 -3.06358 1.13304 1.03623 -1.04463 -3.13120 -0.92704 2.34567 1.18545 -1.82502 -3.04685 0.22586 1.13436 -3.04811 -0.94131 -0.97093 1.12979 -3.04660 -3.04070 -0.93998 1.16681 2.50029 -0.65446 -0.77401 2.35442 3.07190 -0.14137 -0.05605 3.01386 -3.07101 0.05840 0.05826 -3.09551 0.01471 3.13586 -3.05810 0.06305 1.84318 -2.36955 -0.28119 -1.36890 0.70156 2.78992 -0.01783 3.11933 3.13623 -0.00980 -3.13112 0.02629 0.03053 -3.09524 0.84285 2.95452 -1.24142 -2.31925 -0.20758 1.87966 3.13359 -0.00349 -0.02504 3.12106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000015 0.008886 0.001705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.777557e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 19 20 20 20 10 16 20 4 5 8 6 21 22 7 23 24 7 25 26 27 28 9 29 30 10 11 31 12 32 33 34 13 14 15 17 18 35 16 19 18 36 37 38 39 40 41 42 43 44 45 1.2699 1.4048 1.4652 1.4856 1.4858 1.4728 1.5463 1.1044 1.1215 1.5561 1.1223 1.1047 1.5663 1.104 1.1035 1.1032 1.1041 1.553 1.124 1.1054 1.5411 1.5538 1.1034 1.5038 1.1045 1.1055 1.1034 1.4332 1.419 1.4229 1.5231 1.4037 1.0947 1.4272 1.5185 1.4162 1.1082 1.1045 1.1005 1.0934 1.1051 1.0997 1.1081 1.1071 1.0999 1.107 -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 = 0.0001|-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 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 A83 A84 A85 16 4 4 5 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 7 7 25 5 5 5 6 6 27 3 3 3 9 9 29 8 8 8 10 10 11 1 1 9 9 9 9 32 32 33 10 10 13 12 12 15 12 12 18 13 13 16 2 2 15 13 13 13 36 36 37 14 14 16 15 15 15 40 40 41 2 2 2 43 43 44 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 5 8 8 6 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 9 29 30 29 30 30 10 11 31 11 31 31 9 12 12 32 33 34 33 34 34 13 14 14 15 17 17 18 35 35 16 19 19 15 18 18 36 37 38 37 38 38 16 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.9162 105.2243 114.4474 115.3657 103.2305 110.5462 111.7304 113.3513 110.18 107.8341 104.5471 110.9562 110.9899 110.235 112.616 107.538 104.323 111.8159 109.9349 112.6275 110.1929 107.9314 104.984 111.1173 110.7407 110.5945 111.9705 107.4855 112.7576 111.0513 108.962 109.4019 107.6546 106.7787 110.1771 110.8014 110.1505 107.8026 109.7682 108.0843 118.874 120.097 120.5983 109.9613 111.3699 109.0552 108.5296 108.5792 109.2975 125.3045 115.35 119.3416 119.7555 122.0965 118.0269 121.4639 118.0877 120.4447 119.1688 121.3461 119.4752 115.5971 123.1629 121.2335 111.9922 110.4613 112.1787 106.5821 108.0445 107.3088 118.94 119.7677 121.2917 111.4752 110.6476 111.2952 108.6162 107.0317 107.6106 111.3268 105.0307 111.269 109.7482 109.6378 109.7324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 16 16 16 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 8 8 11 11 31 31 8 8 8 10 10 10 31 31 31 1 1 9 9 10 10 14 14 10 10 13 13 12 12 17 17 12 12 12 15 15 15 12 12 35 35 13 13 19 19 13 13 13 16 16 16 2 2 15 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 18 18 18 15 18 43 44 45 6 21 22 6 21 22 7 23 24 7 23 24 9 29 30 9 29 30 7 25 26 7 25 26 7 25 26 6 27 28 6 27 28 6 27 28 5 27 28 5 27 28 5 27 28 10 11 31 10 11 31 10 11 31 1 12 1 12 1 12 32 33 34 32 33 34 32 33 34 13 14 13 14 15 17 15 17 18 35 18 35 16 19 16 19 36 37 38 36 37 38 16 39 16 39 2 18 2 18 40 41 42 40 41 42 14 39 14 -179.0389 0.0457 -60.9506 -179.663 61.6735 -42.9766 -164.5073 75.3953 -170.6692 67.8001 -52.2973 37.6431 -81.1744 159.317 164.7783 45.9608 -73.5478 -166.7373 70.07 -47.2727 70.9342 -52.2585 -169.6012 30.7039 152.7038 -87.432 150.3211 -87.6791 32.1851 -88.7432 33.2567 153.1209 -17.2297 102.3555 -138.26 102.0754 -138.3393 -18.9549 -137.8268 -18.2416 101.1429 -8.2089 -128.1425 112.0091 -129.6726 110.3938 -9.4546 109.7502 -10.1834 -130.0318 179.5607 60.3488 -59.1965 -56.3336 -175.5455 64.9092 59.3421 -59.8698 -179.4151 -53.1292 134.3943 67.8935 -104.583 -174.5998 12.9236 64.9103 -174.7459 -54.0422 -55.7215 64.6223 -174.674 -174.3118 -53.968 66.7357 143.2207 -37.5019 -44.3947 134.8827 176.0684 -8.011 -3.1824 172.7381 -175.9855 3.3201 3.338 -177.3564 0.8109 179.6558 -175.2743 3.5706 105.4291 -135.9377 -16.2658 -78.5829 40.0503 159.7223 -1.0459 178.6819 179.6647 -0.6075 -179.3829 1.5134 1.7502 -177.3535 48.4569 169.4434 -70.9602 -132.7016 -11.7151 107.8813 179.5518 -0.1717 -1.4138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:11,17,19,20,6,7,14,18,4,5,8,9,13,15,12,16,10,3,1,2/E:(5,6)(9,10)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:45O1ONCCCCCCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s1s9;s9;s10;s12;s12;s13;s2s15;s13;s14s16;s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s14;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.294775 0.000000 4.194070 8.865099 0.000000 5.038158 10.158526 1.462557 0.000000 5.021676 8.729721 1.462688 2.321430 0.000000 6.401595 11.024197 2.334313 1.521456 2.420193 0.000000 6.393352 10.188287 2.335112 2.419837 1.521504 1.525604 0.000000 2.768615 7.843669 1.455388 2.425306 2.425466 3.663513 3.663824 0.000000 2.410995 6.506055 2.476781 3.793015 2.973549 4.792107 4.396235 1.535626 0.000000 1.230587 5.608841 3.801694 4.920549 4.362804 6.106174 5.821289 2.496215 1.529336 0.000000 3.256452 6.914329 2.967314 4.311054 3.590769 5.129561 4.752843 2.544631 1.532761 2.498629 0.000000 2.347475 4.116902 5.033269 6.245515 5.293000 7.312060 6.800570 3.841668 2.614629 1.492351 3.353574 0.000000 3.201668 3.666681 5.620063 6.751539 5.618056 7.752512 7.133232 4.465119 3.440285 2.485682 4.463098 1.376822 0.000000 3.175755 3.653399 5.877678 7.169649 6.188479 8.188405 7.645222 4.791269 3.405272 2.453730 3.562525 1.378102 2.415964 0.000000 4.456416 2.398414 6.904428 8.084863 6.776547 9.010759 8.271124 5.815798 4.681058 3.759485 5.511739 2.385055 1.394879 2.789894 0.000000 4.958002 1.362612 7.562849 8.841275 7.514668 9.757900 8.997843 6.502097 5.179920 4.246494 5.656502 2.754389 2.416000 2.416188 1.394928 0.000000 3.407006 4.902145 5.272026 6.186981 5.164446 7.175611 6.621779 4.158622 3.603021 2.901257 4.960944 2.505380 1.496493 3.787063 2.503758 3.786181 0.000000 4.437789 2.377914 7.115654 8.437134 7.256431 9.388389 8.716498 6.069762 4.655312 3.738363 4.811497 2.385673 2.789674 1.394892 2.416092 1.395020 4.286166 0.000000 5.618048 2.836850 7.823764 8.909532 7.517360 9.762977 8.959516 6.792774 5.823068 4.993667 6.805585 3.761754 2.508191 4.285564 1.495687 2.499496 2.897481 3.783135 0.000000 6.852081 1.426127 9.882235 11.114134 9.859558 12.087321 11.349593 8.744269 7.482239 6.384208 7.928132 4.931111 4.469583 4.453478 3.236971 2.378061 5.617519 3.214609 3.437942 0.000000 5.133149 10.666052 2.132321 1.094580 3.292292 2.176732 3.328276 2.836548 4.209336 5.211132 4.509631 6.634667 7.287010 7.463587 8.647228 9.322864 6.819732 8.796517 9.567258 11.557609 0.000000 5.011038 10.168381 2.129401 1.097612 2.714184 2.155502 2.947459 2.620369 4.090074 5.002508 4.922724 6.292782 6.617705 7.364923 7.964223 8.858463 5.838183 8.595164 8.654006 11.059773 1.780176 0.000000 4.991412 8.513504 2.130832 2.717407 1.097644 2.952210 2.155518 2.620919 3.221493 4.369333 4.208598 5.196806 5.266309 6.262816 6.415401 7.322248 4.559856 7.255756 6.978525 9.600580 3.770375 2.658174 0.000000 5.128625 8.112082 2.142555 3.295343 1.094337 3.319597 2.161841 2.856799 2.817153 4.255073 3.206344 4.959653 5.316098 5.702887 6.345151 6.956546 5.095140 6.672499 7.133956 9.321839 4.157596 3.772222 1.781460 0.000000 7.117980 11.779680 3.248786 2.176177 3.189200 1.094738 2.182569 4.435732 5.665763 6.895097 6.147904 8.094667 8.415420 9.060922 9.677320 10.521852 7.677920 10.243598 10.315023 12.819911 2.754981 2.344501 3.425882 4.151361 0.000000 6.920866 11.619447 2.873812 2.168454 3.155184 1.096430 2.158768 4.249952 5.284509 6.642919 5.319566 7.881975 8.461500 8.627391 9.712601 10.350039 8.019460 9.857424 10.561507 12.698209 2.362996 3.018365 3.890762 3.860735 1.771188 0.000000 6.913796 10.428353 2.878480 3.158329 2.169144 2.158579 1.096408 4.254238 4.750222 6.255794 4.776419 7.173791 7.613113 7.856639 8.683854 9.274701 7.280502 8.898076 9.447635 11.646939 3.875352 3.889090 3.017162 2.343916 2.902460 2.266477 0.000000 7.103450 10.561361 3.247546 3.185336 2.175826 2.182218 1.094745 4.433224 5.148107 6.503738 5.663719 7.377170 7.526482 8.299682 8.603226 9.424447 6.869655 9.287191 9.126588 11.738670 4.157867 3.415565 2.342042 2.739520 2.336379 2.905275 1.771205 0.000000 2.851760 7.809608 2.118617 2.698848 2.697659 3.942849 3.941558 1.098681 2.168089 2.707484 3.490250 3.919439 4.228514 5.083702 5.600578 6.487887 3.577340 6.271365 6.389551 8.649546 3.255550 2.427844 2.427060 3.272837 4.494546 4.729384 4.730964 4.489134 0.000000 2.537574 8.301806 2.081772 2.639506 3.360896 4.056375 4.393580 1.098300 2.161067 2.710528 2.799936 4.192534 4.979340 5.021478 6.343409 6.940684 4.765517 6.376500 7.401973 9.088224 2.610027 2.865179 3.628464 3.833981 4.805701 4.481188 4.934856 5.237520 1.758674 0.000000 3.203071 6.146180 2.771880 4.136853 2.686414 4.891969 4.175026 2.170226 1.096565 2.126248 2.159159 2.681878 3.165677 3.540858 4.292629 4.887552 3.253257 4.576264 5.295726 7.245326 4.774845 4.366730 2.781465 2.281549 5.716841 5.481993 4.520187 4.764457 2.500163 3.069949 0.000000 3.122141 7.444475 3.332911 4.457618 4.287364 5.424069 5.335079 2.811458 2.181365 2.757476 1.095704 3.782401 5.018536 3.874980 6.098921 6.173955 5.534095 5.198599 7.452907 8.327213 4.390127 5.096375 4.925684 4.094290 6.435366 5.498465 5.372482 6.318989 3.804994 2.621115 3.077438 0.000000 3.650681 6.170694 3.972681 5.363133 4.370080 6.103480 5.560691 3.498291 2.179741 2.741883 1.094512 3.101889 4.256328 2.939941 5.082983 4.996061 5.047828 4.045043 6.441206 7.223544 5.601074 5.944686 4.926001 3.771439 7.125622 6.285662 5.491596 6.407783 4.325873 3.795525 2.495355 1.765021 0.000000 4.226459 7.704048 2.670265 3.996559 3.142573 4.526371 4.062090 2.823369 2.189360 3.468364 1.094216 4.309053 5.296777 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AuxInfo=1/0/N:11,17,19,20,6,7,14,18,4,5,8,9,13,15,12,16,10,3,1,2/E:(5,6)(9,10)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:45O1ONCCCCCCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s1s9;s9;s10;s12;s12;s13;s2s15;s13;s14s16;s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s14;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.442460 0.000000 4.338607 8.951124 0.000000 5.233220 10.275547 1.485641 0.000000 5.298760 8.860488 1.485787 2.360928 0.000000 6.605386 11.184172 2.376906 1.546292 2.476890 0.000000 6.667722 10.366009 2.406350 2.458149 1.556113 1.566263 0.000000 2.941520 7.898444 1.472798 2.487437 2.500315 3.747565 3.767771 0.000000 2.424444 6.658998 2.520031 3.857184 3.153041 4.886735 4.581259 1.553009 0.000000 1.269915 5.731402 3.861556 5.014236 4.533383 6.228784 6.007511 2.537329 1.541142 0.000000 3.016768 7.316620 3.025826 4.291705 3.832533 5.146248 4.981387 2.557352 1.553804 2.500737 0.000000 2.406074 4.232698 5.038243 6.282431 5.381215 7.389133 6.923373 3.810330 2.644934 1.503753 3.544822 0.000000 3.667143 3.706329 5.337627 6.608797 5.290777 7.551548 6.833496 4.294674 3.259309 2.608927 4.370521 1.433224 0.000000 2.858013 3.739354 6.248680 7.471838 6.707270 8.623606 8.228489 4.989908 3.767025 2.470233 4.270719 1.419009 2.461882 0.000000 4.839661 2.396383 6.711072 8.004410 6.547526 8.885155 8.060477 5.712913 4.609036 3.886883 5.557251 2.470462 1.422938 2.835597 0.000000 5.055417 1.404801 7.635670 8.945403 7.653384 9.910843 9.183114 6.536004 5.302158 4.327653 6.002563 2.829881 2.457861 2.428936 1.427166 0.000000 4.225100 4.919794 4.635033 5.809765 4.291002 6.616848 5.779036 3.821791 3.211405 3.117195 4.575123 2.587269 1.523142 3.872053 2.526167 3.838378 0.000000 4.246322 2.481022 7.448945 8.722111 7.734349 9.805474 9.269003 6.244562 4.973953 3.787015 5.468194 2.462387 2.855356 1.403709 2.477554 1.416155 4.374557 0.000000 6.193740 2.782115 7.448992 8.705756 7.001775 9.427498 8.424293 6.621601 5.659458 5.172610 6.690175 3.874060 2.564923 4.353332 1.518540 2.544700 2.930139 3.856489 0.000000 7.099914 1.465186 10.028741 11.353117 10.066918 12.322546 11.581867 8.916095 7.621795 6.571806 8.103212 5.131085 4.916060 4.270611 3.740984 2.459175 6.250902 2.867519 4.245155 0.000000 5.157005 10.714271 2.139772 1.104435 3.332491 2.228141 3.410156 2.825519 4.152685 5.181297 4.330432 6.578645 7.115802 7.636200 8.531836 9.345074 6.500423 8.959306 9.372982 11.694833 0.000000 5.360840 10.314591 2.167617 1.121477 2.763374 2.201177 2.954046 2.734324 4.243478 5.188132 4.984859 6.386253 6.615032 7.620107 8.000612 9.000913 5.698156 8.842490 8.626915 11.432699 1.798933 0.000000 5.358850 8.578041 2.158693 2.806874 1.122318 3.095754 2.211150 2.696535 3.432965 4.566065 4.469240 5.261988 4.975572 6.657671 6.199828 7.409265 3.760353 7.615611 6.518267 9.852888 3.847057 2.754205 0.000000 5.334475 8.247257 2.145641 3.323456 1.104693 3.362800 2.227991 2.893034 2.969331 4.392108 3.502159 5.040080 4.861863 6.322317 6.014432 7.098336 3.970996 7.244793 6.436311 9.448558 4.175397 3.825453 1.796428 0.000000 7.420703 12.030989 3.324224 2.208731 3.313860 1.103954 2.236601 4.576148 5.837066 7.101351 6.198306 8.255382 8.361278 9.518522 9.691488 10.766965 7.326967 10.699141 10.160017 13.202855 2.779767 2.417808 3.673536 4.268744 0.000000 6.945100 11.670806 2.855237 2.184558 3.147153 1.103501 2.205471 4.247891 5.228800 6.622641 5.157518 7.838103 8.116804 8.986158 9.445192 10.387060 7.314496 10.193246 10.065283 12.746342 2.427926 3.076619 3.977683 3.812300 1.785092 0.000000 7.195091 10.633180 3.028984 3.268546 2.208085 2.210415 1.103236 4.418578 4.968416 6.475391 5.093012 7.338314 7.251705 8.584745 8.411649 9.490806 6.290576 9.581009 8.760050 11.821699 4.057598 3.952114 3.044871 2.400489 2.915168 2.342444 0.000000 7.396989 10.739437 3.276347 3.165658 2.203967 2.228505 1.104114 4.494401 5.351306 6.693937 5.934202 7.497433 7.232720 8.858531 8.397298 9.615443 6.013162 9.830719 8.586565 12.024694 4.184996 3.325637 2.360504 2.852914 2.409971 3.009327 1.779940 0.000000 3.175765 7.709052 2.149860 2.858214 2.737557 4.118774 4.040339 1.124036 2.198879 2.749157 3.527888 3.789561 4.040630 5.062690 5.442009 6.382295 3.339820 6.233469 6.223854 8.803306 3.365780 2.654120 2.450424 3.249194 4.763443 4.837860 4.858770 4.522924 0.000000 2.638635 8.407684 2.109256 2.643912 3.427752 4.088221 4.478208 1.105365 2.162155 2.739278 2.763535 4.191764 4.944790 5.169861 6.353125 7.012261 4.683713 6.518612 7.396111 9.305470 2.538817 2.888239 3.677391 3.894307 4.851269 4.457195 5.124308 5.255255 1.789590 0.000000 3.316990 6.260995 2.782238 4.226416 2.855019 5.004312 4.349801 2.193141 1.103375 2.177796 2.167052 2.704573 2.834725 3.951902 4.106721 4.988813 2.556026 4.942176 4.956543 7.350963 4.748064 4.583641 3.049770 2.374840 5.951201 5.412768 4.656537 5.009588 2.566235 3.083793 0.000000 2.715302 7.820344 3.450266 4.456871 4.547846 5.471706 5.600765 2.840674 2.192247 2.699029 1.104490 3.926923 4.991587 4.438517 6.184796 6.477623 5.314682 5.733168 7.433622 8.479521 4.226530 5.135376 5.167514 4.411387 6.475114 5.407166 5.777236 6.587588 3.832603 2.594098 3.084325 0.000000 3.431921 6.724280 4.008245 5.342187 4.585429 6.093889 5.757745 3.526305 2.210926 2.795059 1.105475 3.417235 4.223995 3.907848 5.206178 5.490941 4.690387 4.943183 6.365191 7.425722 5.422512 6.029007 5.190910 4.029212 7.167123 6.068147 5.742239 6.679890 4.382379 3.798537 2.485077 1.793884 0.000000 3.993923 8.169278 2.620625 3.831961 3.343417 4.415463 4.243615 2.737911 2.179716 3.460838 1.103365 4.497862 5.132298 5.320465 6.325743 6.891045 5.085794 6.469300 7.315856 9.017477 3.911814 4.697258 4.198688 3.004021 5.505621 4.288861 4.204829 5.265132 3.792199 3.040921 2.532909 1.792729 1.801575 0.000000 2.537212 4.646188 6.384888 7.522964 7.059987 8.748159 8.529333 5.096426 3.952703 2.608884 4.190510 2.162071 3.443296 1.094658 3.929944 3.428484 4.741691 2.173906 5.447622 4.936146 7.527601 7.724998 7.114056 6.748393 9.653246 9.024229 8.880160 9.246234 5.303027 5.050639 4.394472 4.089992 3.869473 5.288560 0.000000 4.879777 5.295096 4.512297 5.766592 3.889007 6.338814 5.296120 4.017896 3.343163 3.667500 4.526879 3.237598 2.193662 4.497290 2.986248 4.317975 1.108165 4.942313 3.128554 6.658012 6.545903 5.784395 3.464346 3.355461 7.085740 6.987409 5.664701 5.506458 3.714310 5.009716 2.400365 5.429433 4.569541 4.846211 5.364225 0.000000 5.039577 4.949139 5.469847 6.511972 5.009884 7.286740 6.413558 4.684637 4.258506 4.045981 5.665049 3.388804 2.171672 4.533456 2.702603 4.070595 1.104528 4.823470 2.636624 6.338649 7.256392 6.244622 4.289385 4.778131 7.886722 8.075880 6.989658 6.480897 4.010776 5.520392 3.634812 6.370551 5.789170 6.161116 5.460227 1.773878 0.000000 3.692757 5.809336 3.801045 4.859857 3.627779 5.784852 5.124010 2.912675 2.674315 2.715288 4.187600 2.725389 2.190115 4.114745 3.437309 4.618964 1.100503 4.897922 3.991411 7.065122 5.530512 4.672406 3.044062 3.563114 6.455330 6.528372 5.767959 5.391637 2.280957 3.756871 2.266281 4.822648 4.555696 4.656233 4.797741 1.787359 1.776058 0.000000 4.899411 2.763122 8.369809 9.626927 8.733383 10.739547 10.256056 7.147726 5.865322 4.634425 6.187625 3.447352 3.948720 2.165656 3.473180 2.193087 5.467454 1.093434 4.736234 2.549631 9.787067 9.775692 8.660002 8.235551 11.650372 11.075369 10.539418 10.857388 7.191158 7.321054 5.914951 6.335334 5.588601 7.214033 2.501279 6.022687 5.890387 5.968800 0.000000 6.465419 3.659067 7.062307 8.337004 6.432926 8.898193 7.771144 6.433103 5.503388 5.323417 6.499040 4.198180 2.823153 4.891754 2.180827 3.350646 2.773799 4.573216 1.105122 5.104833 9.083373 8.311319 5.977869 5.788054 9.627975 9.524314 8.032109 7.885184 6.084680 7.319096 4.639582 7.359736 6.188947 6.976954 5.968270 2.578342 2.568664 3.866184 5.501335 0.000000 7.004169 2.282088 8.462408 9.753021 8.015360 10.457422 9.423902 7.631728 6.576996 6.025372 7.486546 4.632676 3.463919 4.838302 2.166333 2.627415 4.010764 4.041255 1.099697 3.658943 10.400953 9.706445 7.573743 7.386574 11.212146 11.060029 9.699380 9.594174 7.282176 8.378919 5.883158 8.217089 7.040500 8.135290 5.915404 4.142155 3.725243 5.073140 4.732720 1.790681 0.000000 6.434245 3.420835 7.656917 8.795467 7.192650 9.556683 8.594833 6.792938 6.040837 5.498152 7.239521 4.289603 2.967481 4.855052 2.180804 3.205980 3.024027 4.442040 1.108052 4.827887 9.492766 8.574875 6.555071 6.769819 10.196767 10.288701 9.045232 8.655651 6.222268 7.550930 5.394625 7.934795 7.054398 7.864330 5.923210 3.421531 2.347883 3.969624 5.318939 1.779440 1.781693 0.000000 7.037023 2.133598 9.967513 11.331291 10.065387 12.272178 11.554827 8.901113 7.510844 6.525249 7.781561 5.169409 5.144565 4.186790 4.114816 2.781987 6.551484 2.849560 4.793559 1.107076 11.617576 11.515886 9.974353 9.389202 13.206628 12.604535 11.713070 12.078509 8.928067 9.255092 7.276664 8.131147 6.999696 8.683661 4.720792 6.865671 6.808684 7.332882 2.340199 5.514031 4.271126 5.531866 0.000000 8.155741 2.047526 10.931452 12.267315 10.871749 13.186350 12.368716 9.859996 8.573318 7.579724 9.080369 6.111706 5.737440 5.337574 4.443432 3.332491 6.964512 3.939959 4.614966 1.099880 12.658612 12.327106 10.618340 10.219893 14.053376 13.632070 12.588403 12.757179 9.706738 10.302042 8.221627 9.508490 8.381990 9.956398 6.032748 7.308332 6.938312 7.850010 3.643365 5.444427 3.811453 5.146128 1.805052 0.000000 6.923223 2.132789 10.210172 11.464192 10.367728 12.539355 11.909510 8.993696 7.784295 6.572670 8.314250 5.190974 5.145476 4.200578 4.107590 2.786138 6.514621 2.859366 4.760794 1.106954 11.742473 11.484437 10.117887 9.845109 13.392172 12.985143 12.227222 12.364933 8.833984 9.277510 7.646467 8.569193 7.719764 9.295911 4.733704 7.078104 6.570927 7.218124 2.351301 5.725007 4.311833 5.165083 1.809604 1.804776 0.000000 0.7967751 0.1379926 0.1242703 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= 239 239 239 240 241 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 12439 LenP2D= 38956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.88D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 240 240 240 241 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -866.366469536625 -866.521166127964 -0.154696591339 -866.706745337531 -0.185579209567 -865.728496471502 0.978248866029 -866.671875967222 -0.943379495719 -866.791103816456 -0.119227849235 -866.792077425026 -0.000973608570 -866.792377621653 -0.000300196627 -866.792416758452 -0.000039136798 -866.792833738339 -0.000416979888 -866.792833385772 0.000000352567 -866.792834298657 -0.000000912885 -866.792834413294 -0.000000114637 -866.792834463274 -0.000000049980 -866.792834465100 -0.000000001827 -866.792834465292 -0.000000000192 -866.792834465320 -0.000000000028 -866.792834465 17 8.639497230345e+02 -5.163375679106e+03 1.860286247911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73015582e-01 8.11468802e-01 -2.09245749e-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 45 8 8 7 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 1 1 0.009425439 -0.020504493 0.044834988 -0.019882667 0.015261965 -0.032601670 -0.010916581 -0.005910870 0.000865529 0.008720728 -0.006858686 -0.001387808 0.004517637 -0.000420539 -0.012850464 0.018933773 -0.001104120 0.002839579 0.005188045 0.009409349 -0.014809952 -0.001235448 -0.015902554 -0.003085089 -0.001857221 0.001666163 0.007735827 -0.000163132 0.012852563 -0.024835200 -0.003675322 -0.004692479 -0.006415069 0.032274067 -0.012994430 -0.000205059 -0.000796671 0.016006959 0.007279077 -0.014332843 -0.015025700 -0.012501736 -0.010931617 0.017453049 -0.001039090 0.017258670 -0.014830592 0.006772538 0.004036845 0.003229675 0.006820592 -0.002490921 -0.015178942 -0.005500579 -0.003985093 0.008088296 -0.004425882 -0.011898230 -0.002433310 0.006973133 -0.001573592 -0.005786442 0.004281254 -0.003213189 0.008368589 0.011436107 -0.007239246 0.010814153 0.007625771 -0.007153376 -0.002126894 -0.002131246 0.005210902 0.002483059 0.003214650 0.003517900 -0.003350675 0.000082166 -0.000329049 -0.000457966 -0.004939272 0.000477141 0.005971326 -0.002897151 -0.003507193 0.012249956 0.007840573 -0.001594187 -0.003825962 0.002765782 -0.001205300 0.004604298 -0.005658986 0.002719555 -0.004024953 0.004225642 -0.006726733 -0.000982862 -0.004265890 0.006256928 0.002443033 -0.000335758 0.003466178 -0.004973516 0.000020530 0.002782647 0.008433021 -0.002579744 -0.003361615 0.005833532 0.000788905 0.005458677 -0.004414181 0.000774505 -0.005337640 -0.002200651 -0.003355143 0.004661265 0.004889003 0.003317031 -0.005484249 -0.003785280 -0.002640303 -0.001343286 0.005285291 0.007679739 -0.001358700 -0.008703109 0.005041589 -0.003205614 0.002076142 -0.004441648 -0.000107683 0.003069785 0.009687233 0.044834988 0.009484925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -866.825281449863 -866.825317255671 -0.000035805808 -866.825335128567 -0.000017872896 -866.825332785667 0.000002342901 -866.825335841347 -0.000003055680 -866.825335885389 -0.000000044043 -866.825335922840 -0.000000037450 -866.825335926473 -0.000000003633 -866.825335926578 -0.000000000105 -866.825335926596 -0.000000000018 -866.825335926594 0.000000000001 -866.825335927 11 8.623867642729e+02 -5.112795455784e+03 1.836068239697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 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 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 -18.798879 -18.740654 -13.981066 -9.975137 -9.968218 -9.956426 -9.923102 -9.915109 -9.912610 -9.912223 -9.910789 -9.907722 -9.906959 -9.906622 -9.901602 -9.895549 -9.891604 -9.889755 -9.887538 -9.873504 -0.973997 -0.935109 -0.841541 -0.784816 -0.724622 -0.711138 -0.703603 -0.680260 -0.648531 -0.647809 -0.639203 -0.608125 -0.599377 -0.573405 -0.532534 -0.526932 -0.515976 -0.501450 -0.472644 -0.467706 -0.447344 -0.442851 -0.430705 -0.419112 -0.416689 -0.396116 -0.392376 -0.389973 -0.383361 -0.379717 -0.371528 -0.360829 -0.358268 -0.354674 -0.350083 -0.344096 -0.339070 -0.334008 -0.327150 -0.324011 -0.315140 -0.313121 -0.307981 -0.302396 -0.298608 -0.296119 -0.283345 -0.280102 -0.276530 -0.272529 -0.269530 -0.217437 -0.197283 -0.186991 -0.158330 -0.075686 -0.036770 -0.004003 0.035934 0.063989 0.079229 0.086502 0.090978 0.095204 0.097603 0.099925 0.104641 0.112663 0.119519 0.124073 0.126540 0.133549 0.136004 0.143943 0.145369 0.151277 0.156115 0.157318 0.162645 0.164022 0.167447 0.171551 0.175978 0.185572 0.186947 0.188348 0.193723 0.194842 0.200892 0.206662 0.213228 0.218873 0.224371 0.226152 0.228825 0.240358 0.247414 0.253942 0.256988 0.259913 0.263249 0.267772 0.278801 0.283014 0.288372 0.289795 0.296824 0.297641 0.301108 0.303882 0.316712 0.321663 0.329199 0.334991 0.339177 0.345117 0.351956 0.358478 0.363937 0.369863 0.380807 0.387235 0.388482 0.391781 0.392740 0.403630 0.406996 0.415358 0.423820 0.430621 0.433848 0.442147 0.453543 0.456668 0.459642 0.468434 0.472920 0.475634 0.491078 0.506047 0.520809 0.527485 0.534530 0.542511 0.552896 0.570463 0.581176 0.597816 0.604198 0.622617 0.633671 0.652083 0.688366 0.718006 0.724722 0.757280 0.765454 0.772172 0.788427 0.800678 0.836829 0.840871 0.870361 0.876079 0.883856 0.888342 0.899037 0.911410 0.937384 0.953927 0.964521 0.976346 0.983370 0.993060 1.005704 1.007204 1.027620 1.035191 1.044646 1.051704 1.058847 1.068775 1.073077 1.084657 1.101013 1.108835 1.129047 1.133668 1.148701 1.155400 1.165041 1.173158 1.183855 1.187959 1.194452 1.216907 1.240488 1.256468 1.276234 1.292324 1.295738 1.316087 1.335594 1.393968 1.437177 1.448065 1.530946 1.596913 1.752936 1.786096 22.321673 22.506398 22.508798 22.539695 22.573889 22.585751 22.593133 22.610158 22.624051 22.646089 22.653855 22.666064 22.681751 22.690493 22.709033 22.748057 22.821764 31.558842 41.554213 41.582452 29.116411 29.116780 22.048713 15.955140 15.955815 15.958270 15.955001 15.954474 15.958324 15.957947 15.958282 15.952667 15.953933 15.954073 15.956447 15.955171 15.958242 15.958020 15.955721 15.956606 2.537181 2.602470 1.679505 1.535966 1.444028 1.510978 1.604613 1.528175 1.470713 1.573259 1.526996 1.459891 1.441189 1.592553 1.578784 1.469006 1.366582 1.456914 1.308491 1.695577 1.211957 1.184624 0.916878 1.159241 1.279903 1.054765 1.249068 1.035841 1.271156 1.291312 1.324388 1.249327 1.215179 1.092007 1.519675 1.287744 1.130808 1.339754 1.204759 1.387828 1.463828 1.370941 1.378278 1.537488 1.277074 1.313901 1.504315 1.964436 1.297595 1.196454 1.680248 1.200797 1.821781 2.213877 1.647247 1.925286 1.421404 1.812778 1.881623 1.120921 1.100232 1.176631 1.070837 1.294864 1.630460 1.218590 1.136666 1.216586 1.161625 1.226299 1.248388 1.017421 1.136406 1.276402 1.215133 1.352299 1.198002 1.266775 1.196666 1.172788 1.262459 1.485982 1.240557 1.248409 1.286262 1.527980 1.181415 1.617316 1.304202 1.265222 1.414144 1.159248 1.324556 1.378683 1.476775 1.493085 1.206745 1.494736 1.436059 1.489704 1.517122 1.366114 1.553944 1.447064 1.947329 1.735840 1.356336 1.540571 1.358397 1.559742 1.361536 1.557842 1.750292 1.852623 1.788311 1.719024 1.766835 1.847525 1.716856 1.764868 1.831946 1.913492 1.675592 1.758013 1.751515 1.697793 2.237227 2.243697 2.233747 2.410047 1.989984 2.537682 1.848633 2.553884 2.104210 1.948927 2.138148 2.147976 2.023609 2.103304 2.005887 2.053236 2.014520 2.047764 1.982138 1.795744 2.106738 2.679178 2.076945 2.998375 2.354218 2.314573 2.075930 2.362607 2.276191 2.442522 2.416551 2.562397 2.231311 2.657667 2.877977 2.458308 2.843444 2.801036 2.718880 3.009129 2.842352 2.785627 2.856036 2.854940 2.827213 2.873763 2.960085 2.843211 2.906265 2.817437 2.863386 2.623225 2.588823 2.596409 2.608991 2.739338 2.779046 2.805276 2.706788 2.722696 2.689205 2.679712 2.667977 2.703885 2.649689 2.870293 2.757909 2.693346 2.709374 2.803329 2.816810 2.759790 3.040949 2.786474 2.886762 2.962472 2.834882 2.986705 2.903086 2.965334 3.004649 3.789213 5.197460 5.387598 57.411904 57.401508 57.396908 57.413718 57.407380 57.410151 57.410194 57.399530 57.395445 57.392067 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5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 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 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13253 0.85914 0.97441 0.87296 1.31895 1.02115 1.02545 0.43769 0.26771 0.30745 1.13232 0.85937 0.94400 0.89973 0.97052 1.16377 1.29692 0.16931 0.36601 0.47233 1.15943 0.83083 0.83384 0.75524 0.90072 1.01679 1.08785 0.06822 0.16681 0.26578 1.17437 0.81419 0.73415 0.61952 0.79790 0.93590 0.88615 0.05412 0.21666 0.12386 1.17436 0.81419 0.73278 0.62547 0.90260 0.80116 0.91716 0.11209 0.08892 0.19260 1.17431 0.81423 0.72618 0.61932 0.89201 0.87760 0.88288 0.15695 0.14669 0.15405 1.17431 0.81424 0.72524 0.62345 0.83538 0.90182 0.91399 0.07983 0.17313 0.20865 1.17434 0.81416 0.73164 0.64070 0.82315 0.93749 0.86695 0.04362 0.24163 0.12789 1.17431 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0.244627 0.225040 0.00000 -7.16867628e-01 9.33971841e-01 -5.90861639e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8221 2.3739 -1.5018 3.3483 -94.5741 -122.3832 -126.9906 10.6252 2.1845 5.0185 20.0752 -7.7339 -12.3413 10.6252 2.1845 5.0185 -144.4070 3.8620 -33.2727 -16.9756 -40.4025 -6.2690 0.3528 9.4665 -17.7161 -2.9882 -8173.0065 -1539.2142 -516.1777 186.9758 214.1979 -82.0778 113.2249 110.6436 99.4013 -1793.0496 -1689.1109 -363.6785 22.0443 34.0305 -29.6121 0 -866.8253359 4.875E-9 3.123E-5 14.9254101,-5.7499871,-9.175423,7.8995593,1.6241105,3.7311662 C01 [X(C17H25N1O2)] -0.7168676 0.9339718 -0.5908616 @ 0.000014333 -0.000077889 0.000068571 0.000035076 -0.000038659 -0.000036532 -0.000039361 -0.000028275 0.000023476 0.000043310 0.000007991 0.000023640 -0.000024430 0.000027070 -0.000009644 -0.000005001 0.000003675 0.000014318 0.000000278 -0.000002899 -0.000005927 0.000082134 0.000003985 0.000016998 -0.000028561 0.000002042 -0.000008663 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0.000007454 0.000006332 -0.000009484 0.000000907 0.000012115 -0.000004713 -0.000005203 -0.000000324 0.000002656 -0.000007443 0.000020270 0.000007562 -0.000007099 0.000013035 -0.000008954 -0.000005377 -0.000010843 -0.000018948 0.000000232 0.000002082 -0.000002669 0.000008768 -0.000014947 -0.000016417 -0.000003971 -0.000001468 0.000002880 0.000005142 -0.000017237 250.18739999999985 AuxInfo=1/0/N:11,17,19,20,6,7,14,18,4,5,8,9,13,15,12,16,10,3,1,2/E:(5,6)(9,10)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:45O1ONCCCCCCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s1s9;s9;s10;s12;s12;s13;s2s15;s13;s14s16;s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s14;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000146239 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:11,17,19,20,6,7,14,18,4,5,8,9,13,15,12,16,10,3,1,2/E:(5,6)(9,10)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:45O1ONCCCCCCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s1s9;s9;s10;s12;s12;s13;s2s15;s13;s14s16;s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s14;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12931.inp" -scrdir="/scratch/" chk=000146239-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146239 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 16 16 14 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 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000327 0.000076 0.083300 0.025834 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.174499e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1547.5151417820 250 580 250 75 75 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:11,17,19,20,6,7,14,18,4,5,8,9,13,15,12,16,10,3,1,2/E:(5,6)(9,10)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:45O1ONCCCCCCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s1s9;s9;s10;s12;s12;s13;s2s15;s13;s14s16;s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s14;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.442460 0.000000 4.338607 8.951124 0.000000 5.233220 10.275547 1.485641 0.000000 5.298759 8.860488 1.485787 2.360928 0.000000 6.605386 11.184171 2.376906 1.546293 2.476889 0.000000 6.667721 10.366009 2.406349 2.458149 1.556113 1.566262 0.000000 2.941520 7.898444 1.472798 2.487437 2.500314 3.747565 3.767770 0.000000 2.424443 6.658998 2.520031 3.857184 3.153041 4.886735 4.581259 1.553009 0.000000 1.269914 5.731402 3.861556 5.014236 4.533383 6.228784 6.007511 2.537329 1.541142 0.000000 3.016768 7.316620 3.025826 4.291705 3.832533 5.146248 4.981387 2.557352 1.553805 2.500737 0.000000 2.406073 4.232698 5.038242 6.282430 5.381215 7.389132 6.923372 3.810330 2.644934 1.503753 3.544822 0.000000 3.667143 3.706329 5.337626 6.608797 5.290777 7.551547 6.833496 4.294674 3.259309 2.608927 4.370521 1.433225 0.000000 2.858014 3.739354 6.248680 7.471839 6.707270 8.623606 8.228490 4.989908 3.767026 2.470234 4.270720 1.419009 2.461882 0.000000 4.839660 2.396382 6.711072 8.004410 6.547527 8.885155 8.060477 5.712913 4.609036 3.886883 5.557252 2.470463 1.422938 2.835596 0.000000 5.055418 1.404800 7.635670 8.945404 7.653385 9.910844 9.183114 6.536005 5.302158 4.327654 6.002564 2.829882 2.457862 2.428936 1.427166 0.000000 4.225099 4.919793 4.635033 5.809766 4.291002 6.616848 5.779036 3.821791 3.211405 3.117196 4.575123 2.587269 1.523141 3.872053 2.526167 3.838378 0.000000 4.246322 2.481022 7.448945 8.722111 7.734349 9.805473 9.269003 6.244562 4.973953 3.787015 5.468194 2.462387 2.855356 1.403708 2.477554 1.416156 4.374557 0.000000 6.193740 2.782115 7.448992 8.705755 7.001774 9.427497 8.424293 6.621600 5.659458 5.172609 6.690175 3.874060 2.564922 4.353331 1.518540 2.544700 2.930138 3.856489 0.000000 7.099914 1.465187 10.028740 11.353117 10.066918 12.322545 11.581867 8.916095 7.621794 6.571806 8.103212 5.131085 4.916060 4.270610 3.740983 2.459174 6.250901 2.867519 4.245155 0.000000 5.157004 10.714270 2.139772 1.104434 3.332490 2.228141 3.410155 2.825518 4.152685 5.181296 4.330432 6.578644 7.115802 7.636200 8.531835 9.345074 6.500423 8.959306 9.372981 11.694832 0.000000 5.360840 10.314591 2.167617 1.121477 2.763373 2.201176 2.954046 2.734324 4.243478 5.188132 4.984859 6.386253 6.615032 7.620107 8.000612 9.000913 5.698157 8.842490 8.626914 11.432699 1.798932 0.000000 5.358849 8.578041 2.158692 2.806874 1.122318 3.095753 2.211150 2.696534 3.432964 4.566064 4.469240 5.261987 4.975571 6.657671 6.199829 7.409265 3.760353 7.615611 6.518266 9.852887 3.847056 2.754205 0.000000 5.334475 8.247257 2.145641 3.323457 1.104693 3.362799 2.227991 2.893035 2.969331 4.392109 3.502160 5.040080 4.861863 6.322318 6.014433 7.098337 3.970997 7.244794 6.436311 9.448558 4.175397 3.825453 1.796428 0.000000 7.420702 12.030988 3.324223 2.208730 3.313859 1.103954 2.236600 4.576147 5.837065 7.101351 6.198305 8.255381 8.361277 9.518522 9.691487 10.766965 7.326967 10.699141 10.160016 13.202855 2.779766 2.417807 3.673536 4.268743 0.000000 6.945100 11.670805 2.855237 2.184558 3.147154 1.103502 2.205471 4.247891 5.228800 6.622641 5.157518 7.838103 8.116804 8.986158 9.445192 10.387060 7.314497 10.193246 10.065283 12.746342 2.427926 3.076619 3.977683 3.812300 1.785092 0.000000 7.195090 10.633179 3.028984 3.268547 2.208085 2.210415 1.103236 4.418578 4.968416 6.475390 5.093012 7.338314 7.251705 8.584745 8.411649 9.490806 6.290576 9.581009 8.760050 11.821698 4.057598 3.952114 3.044870 2.400488 2.915168 2.342444 0.000000 7.396989 10.739436 3.276347 3.165658 2.203967 2.228504 1.104114 4.494401 5.351306 6.693937 5.934202 7.497432 7.232720 8.858531 8.397298 9.615443 6.013162 9.830719 8.586565 12.024694 4.184996 3.325637 2.360504 2.852914 2.409971 3.009327 1.779940 0.000000 3.175764 7.709052 2.149860 2.858215 2.737556 4.118774 4.040339 1.124036 2.198879 2.749157 3.527888 3.789560 4.040629 5.062689 5.442009 6.382296 3.339820 6.233469 6.223854 8.803306 3.365780 2.654120 2.450424 3.249194 4.763443 4.837860 4.858770 4.522925 0.000000 2.638635 8.407684 2.109256 2.643912 3.427751 4.088221 4.478208 1.105366 2.162155 2.739277 2.763535 4.191764 4.944791 5.169861 6.353125 7.012262 4.683714 6.518612 7.396110 9.305470 2.538816 2.888239 3.677390 3.894308 4.851268 4.457195 5.124308 5.255255 1.789590 0.000000 3.316989 6.260994 2.782238 4.226416 2.855019 5.004312 4.349802 2.193141 1.103375 2.177796 2.167053 2.704572 2.834725 3.951902 4.106721 4.988813 2.556026 4.942176 4.956542 7.350962 4.748064 4.583641 3.049769 2.374841 5.951201 5.412768 4.656537 5.009588 2.566235 3.083794 0.000000 2.715301 7.820344 3.450266 4.456871 4.547845 5.471706 5.600764 2.840674 2.192247 2.699028 1.104490 3.926922 4.991587 4.438517 6.184795 6.477623 5.314682 5.733168 7.433621 8.479520 4.226530 5.135376 5.167513 4.411388 6.475114 5.407166 5.777236 6.587588 3.832603 2.594097 3.084325 0.000000 3.431920 6.724280 4.008245 5.342187 4.585429 6.093889 5.757744 3.526305 2.210926 2.795059 1.105474 3.417235 4.223995 3.907848 5.206178 5.490941 4.690388 4.943183 6.365190 7.425722 5.422512 6.029007 5.190910 4.029212 7.167122 6.068146 5.742239 6.679890 4.382378 3.798536 2.485077 1.793883 0.000000 3.993923 8.169278 2.620625 3.831961 3.343417 4.415463 4.243614 2.737911 2.179716 3.460838 1.103365 4.497862 5.132298 5.320466 6.325743 6.891046 5.085794 6.469301 7.315855 9.017477 3.911814 4.697258 4.198687 3.004021 5.505621 4.288860 4.204829 5.265132 3.792199 3.040921 2.532910 1.792729 1.801575 0.000000 2.537211 4.646189 6.384887 7.522964 7.059987 8.748159 8.529333 5.096426 3.952703 2.608884 4.190511 2.162071 3.443297 1.094659 3.929944 3.428485 4.741691 2.173907 5.447622 4.936146 7.527600 7.724997 7.114056 6.748393 9.653245 9.024229 8.880160 9.246234 5.303026 5.050639 4.394471 4.089992 3.869473 5.288561 0.000000 4.879776 5.295096 4.512296 5.766593 3.889007 6.338814 5.296120 4.017896 3.343163 3.667500 4.526879 3.237598 2.193662 4.497289 2.986249 4.317975 1.108165 4.942313 3.128554 6.658012 6.545902 5.784395 3.464346 3.355461 7.085739 6.987410 5.664701 5.506459 3.714310 5.009716 2.400365 5.429433 4.569541 4.846211 5.364225 0.000000 5.039577 4.949138 5.469847 6.511973 5.009884 7.286740 6.413559 4.684638 4.258506 4.045982 5.665050 3.388805 2.171672 4.533456 2.702603 4.070595 1.104528 4.823471 2.636623 6.338648 7.256392 6.244623 4.289386 4.778132 7.886722 8.075881 6.989658 6.480898 4.010776 5.520393 3.634812 6.370551 5.789171 6.161116 5.460227 1.773879 0.000000 3.692757 5.809336 3.801045 4.859858 3.627779 5.784851 5.124010 2.912675 2.674315 2.715289 4.187600 2.725390 2.190115 4.114745 3.437309 4.618965 1.100503 4.897922 3.991410 7.065122 5.530512 4.672406 3.044062 3.563114 6.455329 6.528372 5.767959 5.391637 2.280957 3.756872 2.266280 4.822648 4.555695 4.656233 4.797741 1.787359 1.776059 0.000000 4.899411 2.763122 8.369808 9.626927 8.733382 10.739546 10.256057 7.147726 5.865322 4.634425 6.187625 3.447352 3.948721 2.165656 3.473180 2.193087 5.467454 1.093433 4.736234 2.549630 9.787067 9.775692 8.660001 8.235552 11.650371 11.075369 10.539418 10.857388 7.191157 7.321054 5.914951 6.335334 5.588602 7.214033 2.501280 6.022687 5.890387 5.968800 0.000000 6.465420 3.659066 7.062307 8.337005 6.432926 8.898193 7.771144 6.433103 5.503388 5.323418 6.499040 4.198180 2.823153 4.891754 2.180828 3.350646 2.773799 4.573216 1.105122 5.104833 9.083373 8.311320 5.977869 5.788054 9.627975 9.524315 8.032108 7.885184 6.084680 7.319097 4.639581 7.359736 6.188947 6.976955 5.968271 2.578342 2.568664 3.866184 5.501335 0.000000 7.004169 2.282088 8.462408 9.753022 8.015360 10.457421 9.423902 7.631728 6.576996 6.025373 7.486547 4.632677 3.463919 4.838302 2.166333 2.627416 4.010764 4.041256 1.099697 3.658944 10.400953 9.706445 7.573742 7.386575 11.212146 11.060029 9.699380 9.594174 7.282176 8.378920 5.883157 8.217089 7.040500 8.135290 5.915405 4.142155 3.725243 5.073140 4.732721 1.790681 0.000000 6.434245 3.420835 7.656917 8.795468 7.192650 9.556682 8.594833 6.792938 6.040837 5.498153 7.239522 4.289604 2.967482 4.855052 2.180804 3.205980 3.024027 4.442041 1.108052 4.827887 9.492766 8.574875 6.555071 6.769819 10.196766 10.288702 9.045232 8.655651 6.222268 7.550930 5.394625 7.934795 7.054398 7.864330 5.923211 3.421531 2.347882 3.969625 5.318939 1.779440 1.781693 0.000000 7.037024 2.133599 9.967514 11.331292 10.065388 12.272179 11.554827 8.901113 7.510845 6.525249 7.781562 5.169410 5.144566 4.186790 4.114817 2.781987 6.551484 2.849561 4.793559 1.107076 11.617576 11.515886 9.974353 9.389203 13.206628 12.604535 11.713070 12.078509 8.928067 9.255092 7.276664 8.131147 6.999697 8.683662 4.720793 6.865672 6.808684 7.332882 2.340199 5.514031 4.271126 5.531867 0.000000 8.155741 2.047527 10.931453 12.267316 10.871749 13.186350 12.368716 9.859997 8.573319 7.579725 9.080369 6.111707 5.737440 5.337573 4.443432 3.332491 6.964512 3.939960 4.614966 1.099881 12.658612 12.327106 10.618340 10.219894 14.053376 13.632070 12.588403 12.757179 9.706738 10.302042 8.221626 9.508490 8.381990 9.956398 6.032749 7.308333 6.938312 7.850011 3.643365 5.444427 3.811453 5.146128 1.805052 0.000000 6.923223 2.132790 10.210171 11.464192 10.367728 12.539354 11.909509 8.993696 7.784295 6.572670 8.314250 5.190974 5.145476 4.200577 4.107589 2.786138 6.514620 2.859365 4.760794 1.106953 11.742472 11.484437 10.117887 9.845109 13.392171 12.985142 12.227221 12.364932 8.833983 9.277510 7.646466 8.569192 7.719763 9.295911 4.733704 7.078104 6.570927 7.218124 2.351300 5.725007 4.311834 5.165083 1.809604 1.804776 0.000000 C17H25NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:11,17,19,20,6,7,14,18,4,5,8,9,13,15,12,16,10,3,1,2/E:(5,6)(9,10)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:45O1ONCCCCCCC3CC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s1s9;s9;s10;s12;s12;s13;s2s15;s13;s14s16;s15;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s14;s17;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7967752 0.1379926 0.1242703 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= 14535 NPrTT= 72885 LenC2= 12439 LenP2D= 38956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.88D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 240 240 240 240 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -866.429829125711 -866.568336432293 -0.138507306583 -866.692139035245 -0.123802602952 -864.186861578131 2.505277457114 -866.500623030038 -2.313761451906 -866.807708982233 -0.307085952196 -866.822909314753 -0.015200332519 -866.824575973069 -0.001666658316 -866.825211369369 -0.000635396299 -866.825231163017 -0.000019793648 -866.825305792909 -0.000074629893 -866.825304440116 0.000001352793 -866.825306409804 -0.000001969688 -866.825306398938 0.000000010867 -866.825306470070 -0.000000071132 -866.825306474869 -0.000000004799 -866.825306474917 -0.000000000049 -866.825306474950 -0.000000000033 -866.825306475 18 8.623869350620e+02 -5.112795634624e+03 1.836068251305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327060. IVT= 209560 IEndB= 209560 NGot= 939524096 MDV= 447103537 LenX= 447103537 LenY= 447040596 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= 31375 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130670. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.62D+02 1.29D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.48D+02 2.89D+00. 135 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 2.66D-01 5.35D-02. 135 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 6.74D-05 4.63D-04. 67 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 5.87D-09 7.04D-06. 5 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 4.60D-13 5.50D-08. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 5.69D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 614 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.355 7.708 195.755 10.574 0.610 134.002 433.266 36.240 382.452 32.760 14.881 232.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4133S 2017-07-21T04:20:37.000+02:00 -18.79888 -18.74065 -13.98105 -9.97515 -9.96822 -9.95643 -9.92312 -9.91512 -9.91262 -9.91221 -9.91078 -9.90772 -9.90696 -9.90662 -9.90159 -9.89555 -9.89162 -9.88975 -9.88753 -9.87350 -0.97399 -0.93511 -0.84154 -0.78482 -0.72462 -0.71114 -0.70360 -0.68026 -0.64854 -0.64781 -0.63920 -0.60812 -0.59938 -0.57340 -0.53253 -0.52693 -0.51598 -0.50145 -0.47264 -0.46771 -0.44734 -0.44285 -0.43070 -0.41911 -0.41669 -0.39611 -0.39238 -0.38997 -0.38336 -0.37972 -0.37153 -0.36083 -0.35827 -0.35467 -0.35008 -0.34410 -0.33907 -0.33401 -0.32715 -0.32401 -0.31514 -0.31312 -0.30798 -0.30240 -0.29862 -0.29612 -0.28335 -0.28010 -0.27653 -0.27253 -0.26953 -0.21744 -0.19728 -0.18699 -0.15831 -0.07569 -0.03677 -0.00401 0.03593 0.06399 0.07925 0.08651 0.09098 0.09519 0.09760 0.09993 0.10465 0.11266 0.11952 0.12409 0.12655 0.13355 0.13601 0.14394 0.14538 0.15128 0.15612 0.15732 0.16265 0.16402 0.16745 0.17155 0.17599 0.18557 0.18695 0.18836 0.19372 0.19484 0.20089 0.20667 0.21322 0.21887 0.22436 0.22616 0.22882 0.24037 0.24741 0.25395 0.25701 0.25990 0.26325 0.26777 0.27881 0.28302 0.28837 0.28979 0.29682 0.29763 0.30109 0.30386 0.31672 0.32167 0.32921 0.33498 0.33915 0.34511 0.35196 0.35846 0.36392 0.36984 0.38079 0.38722 0.38843 0.39178 0.39274 0.40364 0.40700 0.41536 0.42382 0.43062 0.43382 0.44215 0.45352 0.45666 0.45966 0.46843 0.47294 0.47565 0.49110 0.50606 0.52081 0.52751 0.53453 0.54253 0.55289 0.57048 0.58117 0.59783 0.60423 0.62263 0.63367 0.65210 0.68844 0.71803 0.72476 0.75732 0.76546 0.77220 0.78842 0.80068 0.83683 0.84089 0.87039 0.87607 0.88387 0.88834 0.89905 0.91142 0.93738 0.95392 0.96453 0.97635 0.98337 0.99307 1.00570 1.00720 1.02761 1.03517 1.04463 1.05170 1.05885 1.06876 1.07310 1.08464 1.10102 1.10884 1.12905 1.13368 1.14870 1.15540 1.16504 1.17317 1.18384 1.18797 1.19445 1.21690 1.24049 1.25647 1.27619 1.29233 1.29572 1.31610 1.33560 1.39396 1.43717 1.44808 1.53095 1.59691 1.75291 1.78610 22.32167 22.50640 22.50881 22.53969 22.57389 22.58575 22.59314 22.61016 22.62405 22.64609 22.65386 22.66606 22.68175 22.69050 22.70904 22.74805 22.82176 31.55886 41.55421 41.58245 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N 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 H H -0.217401 -0.274246 -0.085774 -0.356450 -0.361379 -0.444064 -0.450271 -0.401459 -0.182861 0.040844 -0.725278 0.213815 0.178318 -0.397816 0.182374 0.184267 -0.845397 -0.382631 -0.832437 -0.535022 0.230274 0.174845 0.178877 0.215349 0.205040 0.228807 0.224407 0.211860 0.179424 0.252870 0.246378 0.232338 0.211736 0.249970 0.269374 0.233497 0.236728 0.246112 0.243492 0.223513 0.274362 0.230109 0.223820 0.244635 0.225050 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 O O N C C C C C C C C C C C C C C C C C -0.217401 -0.274246 -0.085774 0.048670 0.032847 -0.010217 -0.014004 0.030836 0.063518 0.040844 -0.031233 0.213815 0.178318 -0.128442 0.182374 0.184267 -0.129061 -0.139139 -0.104453 0.158482 0.00000 6.81678684e-01 1.03373969e+00 4.48859456e-01 2.84355278e+02 7.70753344e+00 1.95754890e+02 1.05740568e+01 6.09628304e-01 1.34001671e+02 -11.8062 -5.7740 -3.4354 -0.0008 -0.0006 0.0007 11.4515 22.0956 28.6984 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5992 21.7207 28.5694 40.9440 68.7284 77.5553 83.8697 109.7425 132.5626 144.5263 152.0578 165.7367 173.7520 197.6529 204.4375 219.0223 229.8055 244.0984 271.2305 282.6860 315.5741 328.2576 346.2048 352.2032 360.5145 389.3106 478.2957 486.2699 511.2432 545.8042 567.3866 591.1053 610.9201 633.6963 669.0319 719.6653 729.9762 766.6050 780.0668 817.3459 823.7456 848.7066 861.2803 862.9949 899.6532 900.7103 914.5473 953.2152 966.0300 971.5979 978.3349 993.2500 1020.8217 1048.1468 1051.6170 1056.8832 1064.5950 1083.7980 1092.9422 1095.4021 1102.2453 1111.2769 1144.4778 1149.8350 1159.5156 1190.1849 1193.2979 1196.9915 1211.1055 1220.7105 1240.3103 1245.5002 1247.8166 1262.2919 1288.6515 1293.5503 1309.6501 1316.5278 1328.5290 1348.1131 1368.3500 1370.8831 1378.1461 1393.5413 1404.3688 1423.3612 1431.2908 1448.3097 1458.1668 1464.1101 1465.4062 1466.7712 1467.5981 1473.7162 1477.2252 1478.5027 1479.9164 1483.4758 1489.3455 1491.3548 1496.4830 1559.0866 1578.0014 1603.1271 2808.3109 2823.2743 2844.6272 2963.1116 2972.8628 2974.9087 2982.4418 3010.0892 3020.4822 3027.8435 3032.3284 3043.1477 3047.1211 3048.8274 3053.2486 3054.9943 3065.7145 3083.7030 3090.6356 3095.6181 3104.3635 3118.9504 3125.0005 3147.9656 3169.6005 1.8015 4.0593 4.2420 2.4094 2.9335 3.9302 3.2405 3.1727 1.7976 1.9156 1.6967 3.5263 1.8395 1.6253 2.3104 1.2254 2.3309 1.5569 3.0512 3.7750 4.2758 3.0256 2.4682 2.2999 3.4162 3.9869 3.5626 4.1818 3.3601 4.2509 3.8528 3.7914 3.3609 3.0328 4.9579 3.8327 2.3435 2.6929 2.1479 1.6535 3.1980 1.7441 2.6099 2.6837 2.4469 2.9606 1.5574 1.4321 1.7353 1.6533 2.0257 2.0424 1.4297 1.8916 1.7173 2.3223 2.4038 2.9920 1.7501 2.0380 2.0982 1.2608 2.3119 1.4852 2.1559 1.3403 1.4820 1.3587 2.6821 1.6176 1.3137 2.7360 2.5262 1.2888 1.2688 1.3228 1.5183 1.2681 1.5909 1.4298 1.2799 6.9162 1.3639 1.2421 1.2291 2.9576 1.4755 1.3132 1.0721 1.0805 1.0665 1.0549 1.1072 1.1394 1.2025 1.2102 1.0900 1.0656 1.1333 1.0658 1.1019 7.5790 6.7926 6.8919 1.0716 1.0714 1.0711 1.0326 1.0425 1.0427 1.0340 1.0600 1.0706 1.0806 1.0846 1.0867 1.0890 1.0919 1.1041 1.0925 1.1045 1.0998 1.1054 1.1004 1.0968 1.0960 1.0998 1.0874 1.0961 0.0001 0.0011 0.0020 0.0024 0.0082 0.0139 0.0134 0.0225 0.0186 0.0236 0.0231 0.0571 0.0327 0.0374 0.0569 0.0346 0.0725 0.0547 0.1322 0.1777 0.2509 0.1921 0.1743 0.1681 0.2616 0.3560 0.4802 0.5826 0.5174 0.7461 0.7308 0.7805 0.7390 0.7176 1.3075 1.1695 0.7358 0.9324 0.7701 0.6508 1.2785 0.7402 1.1407 1.1776 1.1669 1.4151 0.7675 0.7667 0.9541 0.9195 1.1424 1.1871 0.8778 1.2244 1.1189 1.5284 1.6052 2.0706 1.2317 1.4408 1.5020 0.9174 1.7841 1.1569 1.7078 1.1186 1.2433 1.1469 2.3179 1.4202 1.1907 2.5006 2.3175 1.2099 1.2414 1.3041 1.5343 1.2950 1.6544 1.5310 1.4119 7.6580 1.5262 1.4211 1.4283 3.5304 1.7809 1.6229 1.3431 1.3647 1.3493 1.3372 1.4050 1.4579 1.5460 1.5586 1.4065 1.3817 1.4812 1.3967 1.4539 10.8543 9.9655 10.4357 4.9795 5.0316 5.1064 5.3419 5.4286 5.4369 5.4189 5.6589 5.7546 5.8369 5.8759 5.9295 5.9574 5.9800 6.0645 6.0074 6.1163 6.1618 6.2212 6.2128 6.2275 6.2817 6.3282 6.3491 6.4881 0.0886 0.7816 0.5118 0.2845 1.7994 0.4458 3.8304 1.5608 2.8056 2.0933 2.9787 1.3875 1.4918 2.3468 2.2912 0.6107 4.5130 1.7845 6.6036 1.1147 5.7343 5.4640 0.8550 1.0319 0.4569 0.5499 2.5635 17.4228 6.3473 3.2532 4.3319 2.6172 2.1829 0.8221 14.5726 5.9313 0.2508 4.4202 1.8349 41.7419 3.2033 4.5223 3.4482 11.2699 2.1808 25.7983 1.4043 2.5754 9.9011 3.0660 46.1595 8.7484 4.4622 18.3496 31.2853 153.6508 6.8577 14.7590 1.3467 19.4700 50.1697 0.3256 13.3127 6.2487 42.2240 1.4770 33.4076 9.8818 1.4904 18.3391 20.9282 135.6352 153.4927 8.8271 12.8987 2.1243 52.5291 3.6480 56.5260 15.0210 36.5801 2.8169 14.8969 5.9263 20.9408 3.6147 0.9150 10.0306 7.9895 4.7263 13.0617 15.2663 29.2594 61.3654 6.9339 12.4226 6.6548 9.2941 3.6582 34.5021 1.1191 188.0672 64.2824 90.3686 57.1186 90.7839 185.9904 77.8557 34.5929 14.2977 27.8358 19.3183 68.4684 39.0809 9.7377 25.0925 31.8603 35.4934 47.0728 3.6628 3.1746 35.9840 72.3096 15.0425 10.9763 5.5542 23.8787 1.7422 13.3970 8 8 7 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 1 1 0.00 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