Gaussian 09 GINC-KIMIK2019 CBGUSER 000269719 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.26109999999989 0 1 AuxInfo=1/0/N:15,14,9,13,12,8,7,6,11,10,5,4,3,2,1/rA:39SSNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s1s3;s2s4;s1;s2;s12;s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16019.inp" -scrdir="/scratch/" chk=000269719.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 000269719 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 32 32 14 14 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 31.9720718 31.9720718 14.0030740 14.0030740 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 12 11 13 5 7 10 6 8 11 6 9 16 17 18 8 19 20 21 22 23 24 25 26 27 28 29 14 30 31 15 32 33 34 35 36 37 38 39 1.8321 1.8214 1.8379 1.8226 1.5106 1.5023 1.4789 1.4995 1.4986 1.4794 1.5525 1.534 1.1218 1.1107 1.111 1.5389 1.1128 1.1133 1.1113 1.1131 1.0971 1.098 1.0949 1.1109 1.1106 1.1069 1.1106 1.5127 1.1071 1.1098 1.5131 1.1098 1.1044 1.0974 1.0988 1.098 1.0969 1.0994 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 5 5 7 6 6 8 3 3 3 6 6 9 4 4 4 5 5 17 3 3 3 8 8 19 4 4 4 7 7 21 5 5 5 23 23 24 1 1 1 3 3 26 2 2 2 4 4 28 1 1 1 14 14 30 2 2 2 15 15 32 12 12 12 34 34 35 13 13 13 37 37 38 1 2 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 7 10 10 8 11 11 6 9 16 9 16 16 5 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 3 26 27 26 27 27 4 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 104.3162 102.7946 110.0868 113.2134 110.5336 109.554 111.3604 112.0257 108.3962 110.6052 111.0939 108.6494 108.5616 109.4702 109.2805 108.4863 112.8901 108.8124 109.7135 107.5644 110.0915 112.4537 108.2608 109.4811 109.0402 107.4189 108.7221 112.9377 108.5975 109.9374 109.0252 107.5459 111.7292 111.3456 111.3036 107.0211 107.2908 107.9246 107.4297 105.6316 108.9441 115.4639 111.5087 107.5658 104.1823 110.6364 107.5515 115.6508 110.6623 107.8823 110.641 106.1178 109.2001 111.7508 111.6981 107.2113 111.1811 105.3016 110.5221 111.2201 111.7492 106.5843 111.9744 112.0348 111.176 107.0474 107.1801 107.1399 112.4557 111.8252 111.2086 107.0503 107.0499 106.9351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 10 13 13 13 11 11 11 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 3 3 3 9 9 9 16 16 16 3 3 3 6 6 6 16 16 16 3 3 3 19 19 19 20 20 20 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 12 12 12 11 11 11 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 26 27 14 30 31 4 28 29 15 32 33 6 9 16 6 9 16 8 19 20 8 19 20 1 26 27 1 26 27 5 17 18 5 17 18 7 21 22 7 21 22 2 28 29 2 28 29 4 17 18 4 17 18 4 17 18 23 24 25 23 24 25 23 24 25 4 21 22 4 21 22 4 21 22 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 54.3271 178.0918 -66.607 82.4936 -156.104 -40.8409 -137.2611 -12.3518 105.2451 74.791 -164.6477 -49.9152 -59.0173 -178.0347 60.1823 176.7047 57.6874 -64.0957 59.4744 -62.8967 178.5842 -174.7136 62.9153 -55.6038 -153.6009 88.8628 -34.2957 82.3649 -35.1714 -158.33 -62.042 179.4572 60.3428 173.4696 54.9687 -64.1456 61.1277 -61.1743 179.6304 -174.7719 62.9261 -56.2692 -154.3619 83.996 -39.0385 82.5523 -39.0898 -162.1243 60.2453 178.5427 -64.0235 -179.511 -61.2136 56.2202 -60.5365 57.7608 175.1947 -66.7781 52.8306 173.299 174.358 -66.0333 54.435 55.9558 175.5645 -63.9672 -59.7204 64.382 -177.9533 64.3891 -171.5085 -53.8438 -178.3531 -54.2507 63.414 -64.7901 55.4983 175.349 177.1959 -62.5157 57.335 57.0882 177.3765 -62.7727 -64.589 55.8943 175.3651 178.4065 -61.1102 58.3606 59.4233 179.9066 -60.6226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 234 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 39 39 39 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= 10731 NPrTT= 51106 LenC2= 9525 LenP2D= 29561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.55D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00302 0.00480 0.00540 0.00573 0.00586 0.00707 0.00720 0.00798 0.00920 0.00949 0.00978 0.01143 0.01518 0.02575 0.03656 0.04465 0.04498 0.04582 0.04842 0.05066 0.05196 0.05347 0.05421 0.05576 0.05614 0.05632 0.05664 0.05690 0.05708 0.05716 0.06035 0.06272 0.06440 0.06600 0.06765 0.06879 0.08190 0.08778 0.08934 0.08978 0.09380 0.10853 0.10991 0.11493 0.11788 0.11867 0.13466 0.13903 0.13983 0.14080 0.14466 0.14941 0.15696 0.15909 0.16002 0.16005 0.16010 0.16041 0.16050 0.16138 0.16143 0.17057 0.17667 0.18103 0.20782 0.21271 0.21399 0.22471 0.22566 0.23121 0.23548 0.23839 0.24554 0.26609 0.27251 0.28115 0.29057 0.29518 0.30110 0.30903 0.31072 0.31414 0.31437 0.32104 0.32280 0.32304 0.32335 0.32481 0.32486 0.32508 0.32538 0.32569 0.32639 0.32642 0.32756 0.32865 0.32934 0.33204 0.33758 0.33824 0.33848 0.33885 0.33896 0.33958 0.34061 0.34192 0.34381 0.34948 0.35478 0.36663 RFO step: Lambda=-1.30389825D-07. 1 2 3 0.00255292 0.00000288 0.00000000 0.00000129 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.63410 3.57847 3.65000 3.59000 2.82683 2.80460 2.74973 2.78679 2.78394 2.73218 2.92657 2.91325 2.11384 2.09042 2.11638 2.89735 2.11058 2.08842 2.11388 2.08929 2.08565 2.08944 2.08871 2.10182 2.07524 2.10685 2.08287 2.90344 2.08510 2.08910 2.90293 2.08567 2.08741 2.08914 2.08618 2.09376 2.08910 2.08606 2.09333 1.71759 1.74189 1.96101 2.05929 1.96993 1.97290 2.03946 2.02021 1.88851 1.97119 1.92166 1.90542 1.86694 1.90710 1.94610 1.89532 1.95708 1.89638 1.87921 1.88811 1.93808 1.93638 1.87853 1.90028 1.91567 1.89435 1.91855 1.94343 1.88709 1.90578 1.91388 1.89476 1.96776 1.92992 1.91205 1.89583 1.86703 1.88865 1.96574 1.78414 1.87057 1.99910 1.93342 1.90155 1.93781 1.82991 1.87178 2.00270 1.91283 1.90314 1.98057 1.83270 1.83632 1.95008 1.95899 1.89691 1.97874 1.82177 1.88046 1.94473 1.95290 1.87771 1.94178 1.93982 1.92919 1.88117 1.88018 1.88950 1.94302 1.93323 1.93230 1.88211 1.88089 1.89023 1.02960 -3.09958 -1.10110 1.42168 -2.72695 -0.72644 -2.38133 -0.20906 1.81255 1.37999 -2.78366 -0.79096 -0.98882 -3.10016 1.04594 2.95591 0.84458 -1.29251 1.00607 -1.10980 3.10321 -2.89644 1.27087 -0.79931 -2.64071 1.61331 -0.54592 1.30789 -0.72127 -2.88050 -0.98775 -3.07668 1.12107 2.88492 0.79599 -1.28945 0.96199 -1.15232 3.05077 -2.90222 1.26665 -0.81344 -2.54848 1.66388 -0.48384 1.34382 -0.72701 -2.87473 0.96570 3.05400 -1.18806 3.11737 -1.07751 0.96361 -1.10417 0.98413 3.02525 -1.28448 0.84167 2.92179 2.89701 -1.26003 0.82009 0.86073 2.98688 -1.21619 -0.95606 1.18070 -3.02844 1.18087 -2.96555 -0.89151 -3.03100 -0.89424 1.17980 -1.05600 1.04047 3.13904 -3.12406 -1.02759 1.07099 1.02313 3.11960 -1.06501 -1.05580 1.03827 3.13548 -3.10485 -1.01078 1.08643 1.07532 -3.11380 -1.01659 -0.00007 0.00000 0.00006 -0.00003 -0.00005 0.00001 0.00005 0.00002 0.00000 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00008 -0.00007 -0.00008 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00006 0.00008 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00004 -0.00002 0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 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-0.00002 -0.00004 -0.00001 0.00020 -0.00022 0.00014 -0.00018 0.00010 0.00006 0.00011 0.00008 -0.00005 -0.00008 0.00008 -0.00006 0.00004 -0.00018 -0.00002 0.00003 0.00003 0.00011 0.00004 0.00017 0.00062 0.00063 0.00025 0.00013 0.00032 -0.00130 -0.00106 -0.00113 -0.00239 -0.00230 -0.00218 -0.00029 -0.00028 -0.00030 0.00002 0.00004 0.00001 0.00035 0.00032 0.00037 -0.00006 -0.00008 -0.00003 0.00053 -0.00002 -0.00003 0.00088 0.00032 0.00032 0.00030 0.00034 0.00037 -0.00109 -0.00105 -0.00102 -0.00019 -0.00036 -0.00027 0.00122 0.00105 0.00114 0.00201 0.00209 0.00150 0.00065 0.00073 0.00014 -0.00009 -0.00013 -0.00020 -0.00013 -0.00017 -0.00024 -0.00018 -0.00022 -0.00030 -0.00075 -0.00078 -0.00073 -0.00073 -0.00075 -0.00070 -0.00065 -0.00068 -0.00063 -0.00003 0.00009 0.00018 0.00002 0.00014 0.00023 0.00004 0.00016 0.00025 -0.00063 -0.00051 -0.00055 -0.00049 -0.00037 -0.00041 -0.00071 -0.00059 -0.00063 0.00079 0.00070 0.00076 0.00069 0.00060 0.00065 0.00045 0.00035 0.00041 -0.00015 0.00011 0.00067 -0.00003 -0.00017 -0.00004 0.00005 -0.00009 -0.00006 -0.00035 0.00010 0.00007 0.00004 0.00001 -0.00004 0.00003 -0.00002 0.00003 -0.00008 0.00003 0.00000 -0.00002 -0.00004 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00003 0.00000 -0.00003 -0.00004 -0.00001 -0.00005 -0.00003 -0.00002 -0.00008 -0.00037 -0.00008 -0.00022 0.00003 0.00021 0.00048 0.00037 0.00000 -0.00007 0.00009 0.00004 -0.00004 -0.00002 -0.00008 -0.00001 0.00011 0.00000 0.00005 -0.00007 -0.00009 0.00008 -0.00004 0.00003 0.00006 -0.00004 -0.00004 0.00007 -0.00016 0.00012 0.00001 0.00000 -0.00008 0.00010 0.00007 -0.00005 0.00001 -0.00006 -0.00002 0.00029 -0.00027 0.00021 -0.00017 -0.00004 -0.00014 -0.00013 -0.00039 0.00033 0.00013 0.00015 -0.00009 -0.00004 0.00002 -0.00002 0.00000 0.00014 -0.00021 0.00010 -0.00011 0.00009 0.00006 0.00007 0.00008 -0.00004 -0.00002 0.00005 -0.00007 0.00001 -0.00016 -0.00001 0.00008 0.00002 0.00008 0.00000 0.00034 0.00077 0.00075 0.00023 0.00012 0.00028 -0.00196 -0.00172 -0.00179 -0.00225 -0.00218 -0.00210 -0.00033 -0.00034 -0.00033 -0.00004 -0.00005 -0.00004 0.00036 0.00032 0.00035 -0.00004 -0.00007 -0.00004 0.00070 0.00019 0.00022 0.00104 0.00053 0.00056 0.00029 0.00034 0.00037 -0.00116 -0.00110 -0.00107 -0.00019 -0.00035 -0.00029 0.00129 0.00112 0.00119 0.00224 0.00229 0.00176 0.00082 0.00087 0.00033 -0.00006 -0.00012 -0.00018 -0.00012 -0.00018 -0.00024 -0.00014 -0.00020 -0.00026 -0.00067 -0.00072 -0.00068 -0.00066 -0.00071 -0.00067 -0.00063 -0.00067 -0.00064 -0.00003 0.00011 0.00019 0.00004 0.00018 0.00025 0.00004 0.00018 0.00025 -0.00050 -0.00042 -0.00046 -0.00038 -0.00029 -0.00033 -0.00055 -0.00046 -0.00050 0.00071 0.00062 0.00067 0.00066 0.00057 0.00061 0.00047 0.00037 0.00042 3.63395 3.57858 3.65068 3.58997 2.82666 2.80456 2.74977 2.78670 2.78387 2.73183 2.92667 2.91332 2.11388 2.09042 2.11634 2.89739 2.11057 2.08845 2.11380 2.08931 2.08565 2.08942 2.08867 2.10182 2.07525 2.10682 2.08288 2.90345 2.08508 2.08908 2.90290 2.08564 2.08740 2.08911 2.08613 2.09375 2.08905 2.08603 2.09331 1.71751 1.74152 1.96092 2.05907 1.96995 1.97311 2.03994 2.02058 1.88851 1.97112 1.92174 1.90547 1.86689 1.90708 1.94602 1.89531 1.95720 1.89638 1.87926 1.88804 1.93799 1.93646 1.87849 1.90032 1.91573 1.89431 1.91851 1.94351 1.88693 1.90590 1.91390 1.89476 1.96768 1.93002 1.91213 1.89579 1.86704 1.88860 1.96572 1.78443 1.87030 1.99931 1.93326 1.90151 1.93767 1.82978 1.87139 2.00303 1.91296 1.90329 1.98049 1.83266 1.83633 1.95006 1.95898 1.89705 1.97854 1.82187 1.88035 1.94483 1.95296 1.87778 1.94186 1.93978 1.92917 1.88121 1.88012 1.88951 1.94287 1.93322 1.93238 1.88212 1.88097 1.89023 1.02993 -3.09881 -1.10035 1.42191 -2.72683 -0.72616 -2.38329 -0.21078 1.81076 1.37774 -2.78584 -0.79307 -0.98915 -3.10050 1.04560 2.95588 0.84453 -1.29255 1.00642 -1.10948 3.10356 -2.89648 1.27080 -0.79935 -2.64001 1.61350 -0.54570 1.30893 -0.72074 -2.87994 -0.98746 -3.07633 1.12145 2.88376 0.79489 -1.29052 0.96180 -1.15268 3.05048 -2.90092 1.26778 -0.81225 -2.54623 1.66616 -0.48208 1.34464 -0.72615 -2.87439 0.96564 3.05388 -1.18824 3.11726 -1.07769 0.96337 -1.10431 0.98392 3.02499 -1.28515 0.84095 2.92110 2.89635 -1.26073 0.81942 0.86011 2.98621 -1.21683 -0.95609 1.18081 -3.02826 1.18091 -2.96537 -0.89126 -3.03097 -0.89406 1.18005 -1.05651 1.04005 3.13859 -3.12444 -1.02788 1.07066 1.02258 3.11913 -1.06551 -1.05509 1.03889 3.13614 -3.10419 -1.01021 1.08704 1.07578 -3.11343 -1.01617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.009753 0.002553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.012950e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 12 11 13 5 7 10 6 8 11 6 9 16 17 18 8 19 20 21 22 23 24 25 26 27 28 29 14 30 31 15 32 33 34 35 36 37 38 39 1.9231 1.8936 1.9315 1.8997 1.4959 1.4841 1.4551 1.4747 1.4732 1.4458 1.5487 1.5416 1.1186 1.1062 1.1199 1.5332 1.1169 1.1051 1.1186 1.1056 1.1037 1.1057 1.1053 1.1122 1.0982 1.1149 1.1022 1.5364 1.1034 1.1055 1.5362 1.1037 1.1046 1.1055 1.104 1.108 1.1055 1.1039 1.1077 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 11 5 5 7 6 6 8 3 3 3 6 6 9 4 4 4 5 5 17 3 3 3 8 8 19 4 4 4 7 7 21 5 5 5 23 23 24 1 1 1 3 3 26 2 2 2 4 4 28 1 1 1 14 14 30 2 2 2 15 15 32 12 12 12 34 34 35 13 13 13 37 37 38 1 2 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 7 10 10 8 11 11 6 9 16 9 16 16 5 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 23 24 25 24 25 25 3 26 27 26 27 27 4 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 98.4108 99.8029 112.3574 117.9886 112.8685 113.0388 116.8522 115.7497 108.2035 112.941 110.1029 109.1726 106.9675 109.2689 111.5032 108.5937 112.1327 108.6544 107.6705 108.181 111.0437 110.9462 107.6319 108.8783 109.7597 108.5384 109.9249 111.3506 108.1226 109.1932 109.6575 108.5619 112.7441 110.5763 109.5526 108.6233 106.9732 108.212 112.6289 102.2234 107.1757 114.54 110.7771 108.9509 111.0284 104.846 107.2454 114.7463 109.5971 109.042 113.4784 105.006 105.2131 111.7313 112.2417 108.6847 113.3736 104.3799 107.7423 111.4249 111.8927 107.5848 111.2556 111.1435 110.5347 107.7829 107.7266 108.2607 111.327 110.7662 110.7128 107.8368 107.767 108.3021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 10 13 13 13 11 11 11 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 3 3 3 9 9 9 16 16 16 3 3 3 6 6 6 16 16 16 3 3 3 19 19 19 20 20 20 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 10 12 12 12 11 11 11 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 26 27 14 30 31 4 28 29 15 32 33 6 9 16 6 9 16 8 19 20 8 19 20 1 26 27 1 26 27 5 17 18 5 17 18 7 21 22 7 21 22 2 28 29 2 28 29 4 17 18 4 17 18 4 17 18 23 24 25 23 24 25 23 24 25 4 21 22 4 21 22 4 21 22 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 58.9915 -177.5927 -63.0884 81.4565 -156.2428 -41.622 -136.4401 -11.9782 103.8516 79.0676 -159.4918 -45.3188 -56.6554 -177.626 59.9277 169.3614 48.3907 -74.0555 57.6435 -63.5871 177.8006 -165.954 72.8154 -45.7969 -151.3015 92.4361 -31.279 74.9367 -41.3257 -165.0408 -56.5938 -176.2807 64.2328 165.2936 45.6067 -73.8798 55.1179 -66.0233 174.7962 -166.2848 72.5739 -46.6066 -146.0171 95.3331 -27.7219 76.995 -41.6548 -164.7098 55.3306 174.9816 -68.0707 178.6123 -61.7368 55.211 -63.2645 56.3865 173.3342 -73.595 48.2242 167.406 165.9865 -72.1943 46.9876 49.3164 171.1356 -69.6826 -54.7783 67.649 -173.5171 67.659 -169.9137 -51.0798 -173.6637 -51.2364 67.5975 -60.5046 59.6143 179.8538 -178.9953 -58.8765 61.3631 58.6209 178.7397 -61.0207 -60.4929 59.4884 179.6496 -177.8946 -57.9133 62.2479 61.6111 -178.4076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74100 1.22741 0.97690 1.00879 1.06694 0.83012 1.80905 1.79770 1.79075 0.20961 0.21157 0.21206 0.83166 0.68435 0.60367 0.87975 0.58204 0.32948 0.74104 1.22736 0.97750 1.00835 1.07262 0.84697 1.79411 1.80647 1.79610 0.21150 0.20988 0.21183 0.64642 0.80045 0.66433 0.41659 0.78924 0.54187 1.15954 0.83072 0.83803 0.77460 0.89423 0.91105 1.16881 0.04993 0.10510 0.37638 1.15954 0.83071 0.84186 0.76246 0.88644 0.92008 1.16959 0.05573 0.05386 0.38383 1.17441 0.81408 0.73275 0.54733 0.87402 0.78410 0.91395 0.01584 0.01287 0.13710 1.17437 0.81410 0.73253 0.64113 0.83517 0.88791 0.89724 0.08383 0.16286 0.16978 1.17433 0.81415 0.73061 0.63770 0.82759 0.90039 0.89960 0.02822 0.17122 0.17894 1.17433 0.81413 0.73067 0.63914 0.90900 0.79691 0.92376 0.08752 0.08881 0.18636 1.17421 0.81426 0.72420 0.70406 0.89915 0.91060 0.91735 0.17988 0.21607 0.21428 1.17432 0.81417 0.71962 0.80649 0.83754 0.89309 0.90509 0.14921 0.18151 0.20003 1.17434 0.81418 0.72310 0.78819 0.79885 0.95675 0.87706 0.06674 0.28527 0.15880 1.17427 0.81427 0.71934 0.75372 0.92839 0.92943 0.81311 0.17204 0.19443 0.12698 1.17427 0.81429 0.71750 0.75456 0.88235 0.87693 0.91284 0.17849 0.14613 0.21673 1.17424 0.81436 0.72787 0.64881 0.88829 0.90863 0.92109 0.14639 0.18519 0.22893 1.17424 0.81438 0.72765 0.64663 0.91919 0.87174 0.92744 0.21701 0.11315 0.22050 0.51064 0.27833 0.51386 0.28049 0.51227 0.29731 0.51125 0.28266 0.50816 0.26478 0.51237 0.29507 0.50879 0.26308 0.51656 0.26905 0.51130 0.25977 0.51344 0.26474 0.50887 0.23407 0.51164 0.23100 0.51163 0.25665 0.51156 0.22367 0.50881 0.24396 0.50171 0.22993 0.50750 0.23742 0.51068 0.23980 0.51482 0.25945 0.51105 0.25479 0.51380 0.27384 0.51499 0.26321 0.51037 0.25681 0.51306 0.27010 0.6419 -1.1926 -2.4947 2.8386 -111.2191 -110.0646 -108.0218 10.7423 -5.2388 0.3258 -1.4506 -0.2961 1.7467 10.7423 -5.2388 0.3258 22.0244 -12.4845 13.5162 -2.4103 4.8990 -34.4373 -22.5512 6.1482 -3.6431 19.9238 -6628.3655 -1220.3497 -597.0299 361.3286 -158.6069 195.4375 19.5308 -145.5481 26.6413 -1385.7422 -1222.9562 -307.5436 -5.1587 -36.9465 54.8116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.26109999999989 AuxInfo=1/0/N:15,14,9,13,12,8,7,6,11,10,5,4,3,2,1/rA:39SSNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s1s3;s2s4;s1;s2;s12;s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.894968 0.000000 2.822921 5.463239 0.000000 5.471650 2.797351 2.866978 0.000000 4.171550 5.115331 1.495893 2.499487 0.000000 5.157883 4.096729 2.466472 1.474706 1.548672 0.000000 3.382583 4.563385 1.484133 2.461817 2.475747 2.881227 0.000000 4.562929 3.414182 2.487481 1.473196 2.936292 2.458765 1.533214 0.000000 4.514424 6.458357 2.532206 3.838511 1.541625 2.518563 3.856951 4.347156 0.000000 1.923085 6.779561 1.455094 4.292128 2.529425 3.823632 2.449169 3.785273 2.995055 0.000000 6.807730 1.931498 4.289997 1.445808 3.821102 2.488223 3.782209 2.472113 4.996595 5.727489 0.000000 1.893645 8.129296 3.215271 5.503090 4.252756 4.910387 4.086689 4.789383 4.227088 2.889545 6.685699 0.000000 8.889588 1.899744 6.733019 4.084201 6.574374 5.382771 5.744117 4.365346 7.875996 8.083172 2.930734 8.947767 0.000000 2.874858 9.219784 4.094041 6.474444 4.789789 5.590284 5.257856 6.009861 4.249331 3.546294 7.666857 1.536437 10.147122 0.000000 8.391553 2.878259 6.636789 4.388808 6.814677 5.749791 5.498823 4.150024 8.172346 7.898751 3.556318 8.489263 1.536166 9.819448 0.000000 4.762095 4.938658 2.153881 2.746252 1.118596 2.158874 2.742256 3.314192 2.183120 2.929680 4.004869 5.169283 6.602386 5.685987 6.970569 0.000000 6.143180 4.165441 3.420685 2.106833 2.172094 1.106200 3.865026 3.398973 2.752405 4.670325 2.650223 5.854522 5.537547 6.362286 6.173150 2.443321 0.000000 5.060365 4.745633 2.752416 2.161827 2.169237 1.119939 3.328835 2.794283 2.687287 4.049802 2.915133 4.417144 5.724122 5.062347 5.949349 3.075359 1.803067 0.000000 4.034256 4.402575 2.152952 2.768788 2.780726 3.324132 1.116872 2.169395 4.219496 2.838341 4.024106 5.012762 5.798665 6.081343 5.686980 2.576223 4.111861 4.040997 0.000000 2.849821 5.307769 2.101813 3.415574 3.411343 3.862877 1.105144 2.172044 4.630830 2.573511 4.621668 3.786976 6.264532 5.118014 5.756183 3.747436 4.899359 4.113665 1.803778 0.000000 4.433250 4.092337 2.800993 2.149779 3.400767 2.796025 2.174793 1.118616 4.582703 4.042745 2.874297 4.303822 4.658620 5.590766 4.237058 4.052106 3.797797 2.668288 3.090212 2.448602 0.000000 5.274373 2.926036 3.436962 2.099029 3.906280 3.393857 2.171076 1.105603 5.378480 4.605385 2.626570 5.684195 3.712146 6.986864 3.339423 4.077353 4.194321 3.803810 2.440369 2.555996 1.805837 0.000000 4.475986 7.232791 2.941320 4.688638 2.215927 3.492862 4.301208 5.079444 1.103676 2.887450 5.923262 4.451276 8.748661 4.263362 9.026043 2.492688 3.695774 3.760863 4.504915 4.983024 5.396790 6.062076 0.000000 4.212354 6.944555 2.717694 4.203026 2.190271 2.869335 4.115198 4.523585 1.105684 3.114087 5.310786 3.497544 8.171634 3.396344 8.337119 3.103799 3.270549 2.587273 4.719024 4.718736 4.487555 5.616572 1.794448 0.000000 5.611003 6.463387 3.465006 4.055748 2.176883 2.646325 4.638080 4.879423 1.105297 4.070763 4.983271 5.209398 7.900138 5.144642 8.384477 2.576348 2.421187 2.851840 4.918298 5.518333 5.145640 5.871218 1.775391 1.791122 0.000000 2.416828 6.911054 2.167651 4.708532 3.121154 4.458766 2.652293 4.154142 3.746346 1.112237 6.143089 3.832977 8.304739 4.485269 8.118341 3.139549 5.241786 4.884230 2.626945 2.694590 4.614093 4.779193 3.460969 4.077306 4.750526 0.000000 2.480227 7.439484 2.111153 4.844096 2.639380 4.063455 3.391227 4.594969 2.504062 1.098172 6.258890 3.033679 8.813478 3.184627 8.744342 3.055617 4.746853 4.228246 3.727878 3.643822 4.812931 5.502092 2.105258 2.601442 3.576008 1.798997 0.000000 6.989829 2.465196 4.741668 2.163993 4.491881 3.106951 4.188662 2.700664 5.595595 6.181564 1.114898 6.689213 2.678339 7.747347 3.026368 4.867938 3.414031 3.159714 4.631795 4.841101 2.692338 2.774558 6.582784 5.709946 5.639183 6.689052 6.760160 0.000000 7.433922 2.491554 4.786496 2.091461 3.992520 2.559082 4.553226 3.395067 4.925997 6.210828 1.102209 7.175394 3.495896 7.985223 4.396679 4.138473 2.259198 2.972899 4.755409 5.482364 3.749897 3.689257 5.882496 5.288142 4.670043 6.678038 6.577606 1.805468 0.000000 2.425972 8.581176 4.056436 6.094657 5.181735 5.663260 4.663448 5.218692 5.262317 3.810647 7.170602 1.103387 9.198677 2.198516 8.577474 6.110357 6.651194 5.080435 5.645116 4.170271 4.566254 6.005309 5.545150 4.492350 6.210838 4.656243 4.086345 7.019143 7.738636 0.000000 2.430371 7.190098 2.600423 4.536676 3.493554 3.920691 3.484585 3.940189 3.595446 2.792729 5.658320 1.105504 7.991803 2.206494 7.619829 4.504805 4.874502 3.348423 4.492422 3.401114 3.404088 4.906245 4.068659 2.859411 4.500846 3.838155 3.018513 5.645821 6.115504 1.794757 0.000000 9.819314 2.422518 7.638927 4.989590 7.437310 6.296195 6.597220 5.306591 8.758571 8.956223 3.852374 9.976445 1.103687 11.179566 2.194667 7.344838 6.360762 6.724353 6.513990 7.117723 5.692260 4.569893 9.590706 9.129329 8.740094 9.089267 9.694796 3.738050 4.293345 10.240791 9.035851 0.000000 9.229254 2.471467 7.008767 4.263183 6.722894 5.369910 6.199794 4.732447 7.885181 8.420398 2.914395 9.066747 1.104609 10.187826 2.201223 6.857307 5.414684 5.566098 6.380436 6.774136 4.864022 4.291040 8.834454 8.107236 7.804437 8.765857 9.065314 2.462509 3.223106 9.312737 8.052617 1.781834 0.000000 3.092107 9.005479 3.778259 6.223013 4.223409 5.195062 5.118493 5.954889 3.453415 3.162962 7.467113 2.194172 10.103605 1.105527 9.928235 5.034388 5.850846 4.801965 5.814697 5.169735 5.709327 6.976923 3.302831 2.702785 4.330230 4.084701 2.502991 7.695212 7.686929 3.118728 2.561223 11.103795 10.148262 0.000000 3.082019 10.138056 4.885226 7.424246 5.689340 6.599754 5.971954 6.856501 5.159095 4.080314 8.658053 2.191573 11.070603 1.103958 10.668955 6.499804 7.386871 6.128033 6.732704 5.693978 6.459503 7.776942 5.003849 4.389096 6.081496 4.851459 3.714378 8.741941 9.021098 2.551509 3.122639 12.091895 11.162952 1.785047 0.000000 3.857114 9.548569 4.752964 6.807236 5.275944 5.844513 5.917627 6.444216 4.607588 4.455707 7.868689 2.186893 10.360938 1.107970 10.055124 6.261326 6.545902 5.139990 6.816812 5.839423 5.894053 7.450474 4.773983 3.598355 5.346480 5.464005 4.074006 7.850663 8.105812 2.559986 2.566510 11.423943 10.287636 1.787648 1.792441 0.000000 7.504116 3.094970 5.863814 3.813511 6.141864 5.086642 4.804151 3.405388 7.447794 7.126154 3.158983 7.483362 2.194814 8.818911 1.105504 6.446165 5.639607 5.145937 5.181522 5.007642 3.284566 2.744319 8.325332 7.506419 7.727593 7.447242 7.962422 2.451813 4.089264 7.533504 6.613129 3.116536 2.574938 8.982690 9.669054 9.021451 0.000000 8.276574 3.076959 6.656916 4.651639 6.961605 6.093328 5.365637 4.220146 8.408571 7.807875 4.065779 8.613277 2.186520 9.996235 1.103894 7.007911 6.583020 6.415137 5.404534 5.525635 4.468305 3.224149 9.168436 8.641260 8.707361 7.883970 8.725326 3.750796 4.992620 8.703905 7.828115 2.535065 3.115108 10.097736 10.778410 10.342303 1.785590 0.000000 9.238845 3.862568 7.615287 5.395931 7.820265 6.697490 6.500068 5.135158 9.132577 8.871751 4.480071 9.240679 2.188746 10.586391 1.107743 8.031447 7.102790 6.789674 6.746907 6.679530 5.072269 4.361178 10.019897 9.228001 9.326993 9.127145 9.720269 3.798417 5.228318 9.231913 8.380298 2.563564 2.545808 10.765852 11.429737 10.756197 1.787907 1.792675 0.000000 0.8904564 0.1851197 0.1705944 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= 208 208 208 208 208 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 51106 LenC2= 9472 LenP2D= 29297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.48D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1337.90710947499 -1337.99659036254 -0.089480887546 -1338.22211211913 -0.225521756586 -1338.22471031511 -0.002598195987 -1338.23256335681 -0.007853041701 -1338.23277203012 -0.000208673305 -1338.23278761127 -0.000015581157 -1338.23262883652 0.000158774756 -1338.23262918374 -0.000000347226 -1338.23262923034 -0.000000046590 -1338.23262935673 -0.000000126394 -1338.23262935874 -0.000000002008 -1338.23262935887 -0.000000000132 -1338.23262935889 -0.000000000025 -1338.23262935887 0.000000000027 -1338.23262936 15 1.333652983964e+03 -5.766574282199e+03 1.787218934323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.52538102e-01 -4.69201193e-01 -9.81473160e-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 16 16 7 7 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 -0.010596988 0.038715728 0.021962561 0.007232546 -0.011012974 0.027071518 0.009295010 -0.012433315 0.018499509 -0.007938695 -0.001190921 -0.024400373 0.000644942 -0.000099751 -0.009229525 0.001700242 -0.000091190 0.016270401 -0.000868813 0.006845132 -0.010679917 0.002256472 -0.002002818 0.014762380 -0.003621528 0.000061066 0.001332582 0.002306538 -0.014896215 -0.008144980 -0.009193446 -0.009963453 0.003076985 0.007258272 -0.004176414 -0.016769470 0.018702048 0.003463365 -0.006619386 -0.010590686 -0.005744268 -0.008388578 0.002112878 0.014113385 -0.003707662 0.001532150 0.001515889 -0.003209276 -0.000170977 0.002660533 0.001248705 -0.002132701 0.003032213 -0.002828771 -0.000069920 -0.003348153 0.000779449 -0.000913949 -0.004982469 -0.000635221 -0.001557317 -0.002049926 -0.004041780 -0.002363013 -0.004632275 -0.001085819 -0.003221665 -0.003454375 0.002375254 0.000495583 0.002965324 -0.004728444 0.003379097 -0.005796552 0.000550730 0.001688374 0.001449508 -0.000291251 0.006908420 0.004758036 0.000090590 -0.000226921 0.004346722 -0.002780049 -0.005426291 0.003935122 0.000849060 -0.000693070 -0.000926441 0.002644044 -0.001467619 0.001454315 0.003676343 -0.002739599 0.000214166 -0.002027240 -0.000051498 -0.000435271 -0.000308141 0.001501555 -0.004518586 0.002816918 -0.002076709 0.002977630 0.001925559 -0.000315904 -0.001867765 -0.006896443 -0.004595902 -0.001760167 -0.003262412 -0.000414345 -0.000175312 0.004019253 0.004233430 0.003050476 -0.003917103 0.038715728 0.007895622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1338.25086090115 -1338.25090213646 -0.000041235315 -1338.25090175865 0.000000377810 -1338.25091222053 -0.000010461883 -1338.25091240460 -0.000000184064 -1338.25091239975 0.000000004853 -1338.25091251335 -0.000000113600 -1338.25091251494 -0.000000001591 -1338.25091251510 -0.000000000160 -1338.25091251513 -0.000000000035 -1338.25091252 10 1.333179203664e+03 -5.726646486365e+03 1.767490335658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.059216 -88.057296 -13.997057 -13.996458 -9.946747 -9.942073 -9.936247 -9.925634 -9.920769 -9.916536 -9.914319 -9.912066 -9.894198 -9.890100 -9.886087 -7.659901 -7.658170 -5.683269 -5.681423 -5.678692 -5.676890 -5.668922 -5.667347 -0.866404 -0.831916 -0.723262 -0.714570 -0.708982 -0.679131 -0.648954 -0.635217 -0.610924 -0.583065 -0.569783 -0.545927 -0.518737 -0.511462 -0.491429 -0.452079 -0.438663 -0.426377 -0.411604 -0.406935 -0.403990 -0.396823 -0.389061 -0.379503 -0.374366 -0.364547 -0.354343 -0.347786 -0.341162 -0.338843 -0.334383 -0.326557 -0.321033 -0.315337 -0.305369 -0.303473 -0.299602 -0.292682 -0.289295 -0.259718 -0.255239 -0.181364 -0.179043 -0.172068 -0.164631 0.009424 0.014606 0.026711 0.032321 0.064439 0.073241 0.079728 0.090927 0.099528 0.102735 0.106563 0.114139 0.115886 0.123493 0.132359 0.135315 0.143001 0.144930 0.153185 0.156190 0.160506 0.160969 0.163842 0.168854 0.170414 0.178857 0.181427 0.187270 0.187633 0.195800 0.201489 0.206139 0.213716 0.218944 0.220811 0.222417 0.231984 0.239205 0.248185 0.254767 0.265305 0.268447 0.277110 0.282884 0.295729 0.302919 0.307027 0.311055 0.319577 0.321472 0.325831 0.328050 0.342632 0.347825 0.362380 0.369790 0.380807 0.397407 0.401534 0.413002 0.423937 0.427104 0.437258 0.447121 0.454489 0.464115 0.484503 0.485739 0.513914 0.522400 0.542526 0.570134 0.577131 0.595936 0.627613 0.650423 0.665650 0.671442 0.688291 0.717464 0.765359 0.784119 0.801582 0.835623 0.852815 0.859461 0.902514 0.905613 0.906689 0.918204 0.942560 0.958213 0.966591 0.976512 0.989836 1.001852 1.013675 1.028113 1.040374 1.058578 1.074607 1.080135 1.084620 1.088375 1.101564 1.104058 1.125021 1.133289 1.150092 1.159341 1.171753 1.186297 1.211728 1.218145 1.228146 1.244328 1.273050 1.288425 1.299763 1.322137 1.497328 1.526790 1.556279 5.165314 5.177868 5.180904 5.190101 5.251366 5.252522 7.422151 7.442690 22.471871 22.507797 22.519233 22.548364 22.567883 22.578731 22.620355 22.629286 22.640592 22.646520 22.688009 31.527264 31.530319 191.659435 191.680449 121.096272 121.096250 22.049096 22.048481 15.958745 15.958371 15.959674 15.957582 15.958770 15.957458 15.957313 15.958416 15.956129 15.957748 15.957769 18.393128 18.392888 17.453579 17.453389 17.460516 17.460322 17.473321 17.472897 1.682780 1.829993 1.557871 1.560631 1.509714 1.469801 1.650003 1.538637 1.785558 1.620315 1.451979 1.482858 1.744851 1.661919 1.276562 1.168779 1.167739 1.114896 1.104847 1.024263 1.108912 1.088057 1.213196 1.134479 1.109333 1.089300 1.136314 1.228918 1.207770 1.225487 1.180516 1.220855 1.235491 1.163657 1.322295 1.238445 1.309728 1.372234 1.525062 1.753164 1.753456 1.826404 1.855017 1.766985 1.732423 1.840689 1.963885 2.131071 1.984254 1.086507 1.161335 1.302176 1.325099 1.052877 1.214149 1.278735 1.167966 1.128482 1.189966 1.333580 1.165304 1.241016 1.210397 1.096744 1.295789 1.130286 1.374665 1.265819 1.167376 1.250075 0.906178 1.262403 1.063489 1.224353 1.282128 1.306592 1.112482 1.406910 1.644471 1.337850 1.377458 1.441688 1.451521 1.611077 1.307164 1.425070 1.343410 1.343387 1.347254 1.338311 1.485210 1.491900 1.633375 1.685215 1.560232 1.641001 1.674873 1.832522 1.836399 1.779100 2.113555 2.242468 2.225288 1.873429 1.845665 2.069657 2.437089 2.022931 2.255933 2.132811 2.391169 2.503020 2.162490 2.200680 2.301554 2.327769 2.379619 2.207239 2.389228 2.557846 2.673206 2.554411 2.421718 2.377007 2.394638 2.491016 2.467119 2.460040 2.630877 2.638138 2.657422 2.921314 2.953807 2.786122 3.095720 2.959665 2.699648 3.033584 3.056004 3.014374 2.903131 2.796742 2.800615 2.843878 2.639398 2.592298 2.691281 2.725291 2.657862 2.645552 2.753815 2.632154 2.694881 2.687151 2.686657 2.715927 2.717484 2.727585 2.671656 3.055586 2.738743 2.740490 2.719328 2.794888 2.829622 3.921041 3.210160 3.718783 13.877668 13.895532 13.855468 13.848440 13.874491 13.873584 29.713759 29.717681 57.400443 57.407555 57.407931 57.395009 57.406564 57.405196 57.384682 57.380344 57.385231 57.380967 57.390802 80.073042 80.072499 495.172336 495.193478 1.333179203664D+03 PT3289.300S 2018-02-27T11:17:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S N N 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 0.207153 0.237398 -0.108378 -0.064084 -0.006450 -0.398919 -0.362747 -0.350627 -0.754057 -0.681077 -0.643270 -0.625993 -0.674085 -0.643795 -0.631943 0.211022 0.205658 0.190418 0.206092 0.227061 0.192558 0.228131 0.214387 0.228930 0.221819 0.257055 0.257353 0.231717 0.264771 0.247233 0.268360 0.255078 0.249521 0.225733 0.234167 0.212356 0.221799 0.232812 0.216844 0.00000 -9.94207 -9.93625 -9.92563 -9.92077 -9.91654 -9.91432 -9.91207 -9.89420 -9.89010 -9.88609 -7.65990 -7.65817 -5.68327 -5.68142 -5.67869 -5.67689 -5.66892 -5.66735 -0.86640 -0.83192 -0.72326 -0.71457 -0.70898 -0.67913 -0.64895 -0.63522 -0.61092 -0.58306 -0.56978 -0.54593 -0.51874 -0.51146 -0.49143 -0.45208 -0.43866 -0.42638 -0.41160 -0.40694 -0.40399 -0.39682 -0.38906 -0.37950 -0.37437 -0.36455 -0.35434 -0.34779 -0.34116 -0.33884 -0.33438 -0.32656 -0.32103 -0.31534 -0.30537 -0.30347 -0.29960 -0.29268 -0.28930 -0.25972 -0.25524 -0.18136 -0.17904 -0.17207 -0.16463 0.00942 0.01461 0.02671 0.03232 0.06444 0.07324 0.07973 0.09093 0.09953 0.10274 0.10656 0.11414 0.11589 0.12349 0.13236 0.13532 0.14300 0.14493 0.15319 0.15619 0.16051 0.16097 0.16384 0.16885 0.17041 0.17886 0.18143 0.18727 0.18763 0.19580 0.20149 0.20614 0.21372 0.21894 0.22081 0.22242 0.23198 0.23921 0.24819 0.25477 0.26530 0.26845 0.27711 0.28288 0.29573 0.30292 0.30703 0.31105 0.31958 0.32147 0.32583 0.32805 0.34263 0.34782 0.36238 0.36979 0.38081 0.39741 0.40153 0.41300 0.42394 0.42710 0.43726 0.44712 0.45449 0.46411 0.48450 0.48574 0.51391 0.52240 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0.33063 0.36164 0.06001 0.17515 -0.20224 0.12796 0.19563 -0.22506 -1.29125 -0.07021 -0.08122 0.01905 -0.28611 0.45507 0.41485 0.29865 -0.18973 -0.34837 0.49619 -0.30626 1.39076 -0.96643 0.62511 0.28502 -0.45563 0.75848 -0.38530 -0.45161 0.16349 -0.21372 -0.07993 -0.26432 -0.36082 -0.14674 -0.74704 0.44573 0.37924 0.32595 -0.19729 -0.02636 -0.20215 -0.02602 0.00171 -0.01383 -0.08842 -0.06188 -0.00806 -0.01266 -0.15573 -0.04181 -0.00006 -0.11353 -0.02651 0.04914 -0.00158 0.01679 -0.02054 -0.11259 0.01539 0.00625 -0.03408 0.00335 0.00233 -0.03107 -0.00775 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74106 1.22734 0.97792 1.00842 1.07105 0.85846 1.80833 1.79630 1.79026 0.21004 0.21208 0.21252 0.81771 0.66129 0.59078 0.90192 0.59660 0.37473 0.74107 1.22731 0.97817 1.00835 1.07238 0.87134 1.79282 1.80622 1.79544 0.21202 0.21031 0.21233 0.62457 0.79161 0.64934 0.43741 0.83627 0.57306 1.15934 0.83099 0.82391 0.72535 0.90564 0.91961 1.20264 0.03152 0.09067 0.39856 1.15926 0.83107 0.82192 0.69441 0.90317 0.93875 1.21126 0.02407 0.05356 0.40748 1.17440 0.81410 0.73344 0.53660 0.87580 0.78382 0.91605 0.01084 0.01155 0.13842 1.17435 0.81414 0.73349 0.62886 0.84074 0.88473 0.90126 0.08558 0.15347 0.16742 1.17431 0.81416 0.73203 0.62826 0.83665 0.90123 0.90070 0.03033 0.16215 0.17815 1.17431 0.81417 0.73167 0.62979 0.91717 0.80052 0.92240 0.09006 0.08533 0.18747 1.17423 0.81428 0.72257 0.71772 0.89663 0.90407 0.91392 0.18297 0.21586 0.21813 1.17437 0.81422 0.71841 0.81384 0.83555 0.86961 0.90325 0.14029 0.18874 0.20722 1.17438 0.81424 0.72254 0.79047 0.79090 0.95957 0.85280 0.06986 0.25915 0.17620 1.17436 0.81427 0.71845 0.76306 0.92207 0.91774 0.79033 0.17317 0.18164 0.14778 1.17436 0.81429 0.71818 0.76206 0.86759 0.86553 0.89322 0.20517 0.13804 0.20460 1.17427 0.81440 0.72725 0.65919 0.88527 0.90125 0.91264 0.15505 0.18550 0.21424 1.17427 0.81441 0.72730 0.65743 0.91611 0.85879 0.92473 0.21634 0.10430 0.22477 0.51269 0.27539 0.51549 0.28263 0.50976 0.30395 0.51041 0.28613 0.51063 0.26085 0.51044 0.29851 0.51113 0.26112 0.51237 0.26673 0.50822 0.26334 0.50950 0.27020 0.50997 0.24264 0.51596 0.21802 0.51029 0.25879 0.51449 0.23539 0.51064 0.24718 0.50443 0.23013 0.51007 0.23635 0.51079 0.24281 0.51138 0.26877 0.50915 0.25925 0.50894 0.28063 0.51094 0.26873 0.50874 0.25966 0.50883 0.27821 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 S S N N 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 0.143201 0.159991 -0.088243 -0.044955 0.004992 -0.384034 -0.357986 -0.352880 -0.760380 -0.665483 -0.610121 -0.602860 -0.643059 -0.629064 -0.618446 0.211929 0.201877 0.186295 0.203461 0.228524 0.191043 0.227751 0.220899 0.228437 0.220301 0.247386 0.266020 0.230924 0.250120 0.242180 0.265436 0.253578 0.246405 0.219850 0.231597 0.210431 0.220324 0.231604 0.212956 0.00000 1.74257201e-01 -5.72745763e-01 -9.79433109e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4429 -1.4558 -2.4895 2.9177 -112.2413 -110.2253 -108.1730 11.5350 -5.0130 0.0220 -2.0281 -0.0121 2.0402 11.5350 -5.0130 0.0220 23.1886 -19.2354 11.4124 -1.9947 3.8679 -39.6566 -22.4479 4.2678 -3.3423 18.5044 -6850.5136 -1272.3992 -624.3732 379.9578 -174.4407 198.5195 21.0086 -150.9924 26.3031 -1437.5754 -1262.3506 -317.1409 -11.4459 -40.9569 53.8360 0 -1338.2509125 9.926E-9 2.823E-5 -1.5078533,-0.00897,1.5168233,8.5759852,-3.7270158,0.0163709 C01 [X(C11H24N2S2)] 0.1742572 -0.5727458 -0.9794331 @ 0.000021634 -0.000075538 0.000009475 0.000049972 0.000013052 0.000032224 0.000046353 -0.000002266 -0.000103960 0.000082393 0.000009016 0.000003185 -0.000000909 0.000044018 0.000062214 -0.000012259 0.000011032 -0.000036486 0.000016703 -0.000043909 0.000047138 -0.000045228 0.000001161 -0.000059482 -0.000003107 -0.000010947 -0.000014207 -0.000058409 0.000087314 0.000045168 -0.000125470 0.000036621 -0.000070041 0.000005765 0.000009854 -0.000029370 0.000000082 0.000009440 0.000002338 0.000008193 0.000012278 0.000036529 -0.000017035 -0.000031197 -0.000007142 0.000001175 -0.000006675 0.000004915 0.000001936 -0.000005146 -0.000006199 0.000008222 -0.000016758 0.000014161 0.000001225 0.000013488 -0.000006412 -0.000002771 0.000011313 0.000007158 0.000012893 -0.000004192 0.000028039 0.000015945 -0.000002517 0.000003625 -0.000002843 0.000011230 0.000004490 -0.000007662 -0.000012356 0.000007681 -0.000014599 0.000015342 -0.000011029 -0.000004957 -0.000023965 0.000003410 -0.000004541 -0.000012246 -0.000002906 0.000012494 -0.000003085 0.000007769 0.000020763 -0.000009894 0.000009960 -0.000005122 -0.000000306 0.000008110 -0.000006407 -0.000002189 0.000012111 -0.000004840 -0.000001736 -0.000007495 -0.000000231 -0.000008595 0.000002198 -0.000001954 0.000002142 -0.000010695 0.000009488 -0.000004672 0.000002201 -0.000010760 0.000000981 0.000007548 0.000012506 -0.000016300 0.000009667 0.000006968 -0.000000751 -0.000011542 -0.000005609 0.000006957 0.000005655 224.26109999999989 AuxInfo=1/0/N:15,14,9,13,12,8,7,6,11,10,5,4,3,2,1/rA:39SSNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s1s3;s2s4;s1;s2;s12;s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000269719 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H24N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.26109999999989 0 1 AuxInfo=1/0/N:15,14,9,13,12,8,7,6,11,10,5,4,3,2,1/rA:39SSNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s1s3;s2s4;s1;s2;s12;s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16807.inp" -scrdir="/scratch/" chk=000269719-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 000269719 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 32 32 14 14 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 31.9720718 31.9720718 14.0030740 14.0030740 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000069 0.102394 0.027498 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.240398e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1287.7260461992 214 480 214 68 68 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 39 39 39 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 0 224.26109999999989 AuxInfo=1/0/N:15,14,9,13,12,8,7,6,11,10,5,4,3,2,1/rA:39SSNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s1s3;s2s4;s1;s2;s12;s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.894968 0.000000 2.822921 5.463238 0.000000 5.471649 2.797351 2.866978 0.000000 4.171550 5.115330 1.495892 2.499487 0.000000 5.157883 4.096729 2.466472 1.474706 1.548672 0.000000 3.382584 4.563385 1.484133 2.461817 2.475747 2.881227 0.000000 4.562929 3.414182 2.487481 1.473196 2.936291 2.458765 1.533213 0.000000 4.514424 6.458357 2.532205 3.838511 1.541626 2.518563 3.856951 4.347156 0.000000 1.923085 6.779561 1.455094 4.292128 2.529425 3.823631 2.449169 3.785273 2.995055 0.000000 6.807730 1.931498 4.289996 1.445807 3.821101 2.488224 3.782209 2.472113 4.996595 5.727489 0.000000 1.893645 8.129295 3.215272 5.503090 4.252756 4.910386 4.086689 4.789383 4.227088 2.889545 6.685698 0.000000 8.889588 1.899744 6.733019 4.084202 6.574374 5.382771 5.744117 4.365347 7.875996 8.083173 2.930734 8.947767 0.000000 2.874858 9.219783 4.094041 6.474444 4.789788 5.590283 5.257856 6.009860 4.249331 3.546293 7.666856 1.536437 10.147122 0.000000 8.391552 2.878258 6.636789 4.388808 6.814676 5.749791 5.498822 4.150024 8.172346 7.898751 3.556317 8.489262 1.536166 9.819447 0.000000 4.762094 4.938658 2.153880 2.746253 1.118596 2.158874 2.742256 3.314192 2.183121 2.929680 4.004870 5.169283 6.602386 5.685986 6.970569 0.000000 6.143180 4.165441 3.420685 2.106833 2.172094 1.106200 3.865026 3.398974 2.752405 4.670325 2.650223 5.854521 5.537547 6.362286 6.173150 2.443322 0.000000 5.060365 4.745632 2.752415 2.161827 2.169237 1.119939 3.328834 2.794283 2.687287 4.049802 2.915133 4.417144 5.724122 5.062347 5.949348 3.075360 1.803067 0.000000 4.034255 4.402575 2.152952 2.768788 2.780727 3.324132 1.116871 2.169394 4.219497 2.838342 4.024106 5.012762 5.798664 6.081343 5.686979 2.576224 4.111861 4.040997 0.000000 2.849820 5.307769 2.101813 3.415575 3.411343 3.862877 1.105145 2.172044 4.630830 2.573511 4.621669 3.786976 6.264533 5.118013 5.756183 3.747436 4.899359 4.113665 1.803779 0.000000 4.433249 4.092337 2.800992 2.149779 3.400767 2.796025 2.174793 1.118616 4.582703 4.042745 2.874297 4.303822 4.658620 5.590765 4.237058 4.052107 3.797797 2.668288 3.090211 2.448602 0.000000 5.274372 2.926036 3.436962 2.099029 3.906280 3.393858 2.171075 1.105603 5.378481 4.605385 2.626570 5.684195 3.712147 6.986864 3.339422 4.077353 4.194322 3.803810 2.440368 2.555996 1.805837 0.000000 4.475986 7.232790 2.941320 4.688637 2.215927 3.492862 4.301208 5.079444 1.103676 2.887450 5.923261 4.451276 8.748661 4.263361 9.026042 2.492688 3.695774 3.760862 4.504916 4.983024 5.396789 6.062076 0.000000 4.212354 6.944555 2.717693 4.203026 2.190271 2.869334 4.115198 4.523585 1.105684 3.114086 5.310787 3.497544 8.171634 3.396344 8.337118 3.103799 3.270550 2.587273 4.719025 4.718736 4.487555 5.616572 1.794448 0.000000 5.611002 6.463387 3.465005 4.055748 2.176883 2.646325 4.638079 4.879423 1.105297 4.070763 4.983271 5.209397 7.900138 5.144641 8.384477 2.576348 2.421187 2.851839 4.918298 5.518333 5.145640 5.871219 1.775391 1.791122 0.000000 2.416828 6.911054 2.167652 4.708532 3.121155 4.458767 2.652294 4.154141 3.746347 1.112237 6.143089 3.832978 8.304740 4.485269 8.118341 3.139549 5.241786 4.884231 2.626946 2.694590 4.614093 4.779193 3.460969 4.077306 4.750526 0.000000 2.480226 7.439483 2.111152 4.844095 2.639380 4.063454 3.391227 4.594968 2.504062 1.098171 6.258890 3.033679 8.813478 3.184626 8.744341 3.055617 4.746853 4.228246 3.727878 3.643822 4.812930 5.502091 2.105258 2.601442 3.576008 1.798997 0.000000 6.989829 2.465195 4.741668 2.163993 4.491881 3.106952 4.188662 2.700664 5.595595 6.181564 1.114897 6.689213 2.678339 7.747346 3.026367 4.867939 3.414032 3.159715 4.631795 4.841101 2.692338 2.774559 6.582784 5.709947 5.639183 6.689053 6.760160 0.000000 7.433921 2.491554 4.786496 2.091461 3.992520 2.559082 4.553226 3.395068 4.925996 6.210827 1.102209 7.175393 3.495896 7.985223 4.396678 4.138474 2.259198 2.972898 4.755408 5.482364 3.749897 3.689257 5.882495 5.288142 4.670043 6.678037 6.577605 1.805468 0.000000 2.425972 8.581176 4.056437 6.094657 5.181735 5.663260 4.663449 5.218692 5.262317 3.810648 7.170602 1.103387 9.198677 2.198516 8.577473 6.110357 6.651194 5.080436 5.645116 4.170271 4.566254 6.005309 5.545150 4.492350 6.210838 4.656244 4.086344 7.019143 7.738635 0.000000 2.430371 7.190098 2.600423 4.536676 3.493554 3.920691 3.484586 3.940189 3.595446 2.792729 5.658321 1.105503 7.991803 2.206493 7.619829 4.504805 4.874502 3.348424 4.492422 3.401114 3.404088 4.906245 4.068659 2.859411 4.500846 3.838156 3.018512 5.645822 6.115505 1.794757 0.000000 9.819315 2.422518 7.638927 4.989590 7.437310 6.296196 6.597220 5.306592 8.758572 8.956223 3.852374 9.976445 1.103688 11.179566 2.194668 7.344839 6.360763 6.724354 6.513990 7.117723 5.692260 4.569894 9.590706 9.129329 8.740094 9.089267 9.694796 3.738050 4.293345 10.240792 9.035852 0.000000 9.229253 2.471467 7.008766 4.263182 6.722893 5.369910 6.199794 4.732448 7.885181 8.420398 2.914394 9.066747 1.104609 10.187825 2.201223 6.857308 5.414684 5.566097 6.380435 6.774137 4.864022 4.291040 8.834453 8.107236 7.804437 8.765858 9.065313 2.462508 3.223106 9.312737 8.052617 1.781835 0.000000 3.092108 9.005479 3.778259 6.223014 4.223409 5.195062 5.118493 5.954889 3.453415 3.162963 7.467114 2.194173 10.103606 1.105527 9.928235 5.034388 5.850847 4.801966 5.814698 5.169735 5.709327 6.976923 3.302831 2.702785 4.330230 4.084701 2.502991 7.695212 7.686929 3.118729 2.561224 11.103795 10.148262 0.000000 3.082020 10.138057 4.885226 7.424246 5.689341 6.599754 5.971955 6.856501 5.159095 4.080315 8.658053 2.191574 11.070603 1.103958 10.668955 6.499805 7.386871 6.128033 6.732705 5.693978 6.459503 7.776942 5.003849 4.389096 6.081495 4.851460 3.714378 8.741942 9.021098 2.551509 3.122638 12.091896 11.162952 1.785047 0.000000 3.857114 9.548568 4.752964 6.807235 5.275944 5.844512 5.917628 6.444215 4.607587 4.455708 7.868688 2.186893 10.360938 1.107970 10.055124 6.261326 6.545902 5.139990 6.816811 5.839423 5.894053 7.450474 4.773983 3.598354 5.346480 5.464006 4.074006 7.850663 8.105811 2.559986 2.566509 11.423943 10.287636 1.787648 1.792441 0.000000 7.504116 3.094970 5.863814 3.813511 6.141865 5.086643 4.804151 3.405389 7.447795 7.126154 3.158984 7.483361 2.194814 8.818911 1.105504 6.446166 5.639607 5.145937 5.181521 5.007642 3.284567 2.744319 8.325332 7.506419 7.727593 7.447243 7.962422 2.451813 4.089264 7.533504 6.613129 3.116537 2.574939 8.982691 9.669054 9.021451 0.000000 8.276574 3.076959 6.656916 4.651639 6.961605 6.093328 5.365636 4.220146 8.408571 7.807874 4.065779 8.613276 2.186521 9.996235 1.103894 7.007911 6.583020 6.415136 5.404533 5.525635 4.468305 3.224149 9.168435 8.641260 8.707360 7.883970 8.725325 3.750796 4.992620 8.703905 7.828115 2.535066 3.115109 10.097736 10.778410 10.342303 1.785590 0.000000 9.238845 3.862568 7.615287 5.395931 7.820265 6.697490 6.500068 5.135158 9.132577 8.871751 4.480071 9.240679 2.188746 10.586390 1.107744 8.031447 7.102790 6.789674 6.746906 6.679530 5.072270 4.361178 10.019897 9.228001 9.326993 9.127145 9.720269 3.798417 5.228318 9.231913 8.380299 2.563564 2.545808 10.765852 11.429738 10.756197 1.787907 1.792675 0.000000 C11H24N2S2 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 0 224.26109999999989 AuxInfo=1/0/N:15,14,9,13,12,8,7,6,11,10,5,4,3,2,1/rA:39SSNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s4s7;s5;s1s3;s2s4;s1;s2;s12;s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8904564 0.1851197 0.1705945 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= 10731 NPrTT= 51106 LenC2= 9472 LenP2D= 29297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.48D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1337.92900340987 -1337.99870750413 -0.069704094250 -1338.22707832035 -0.228370816224 -1338.23827294419 -0.011194623844 -1338.25034178299 -0.012068838799 -1338.25074253245 -0.000400749454 -1338.25076347313 -0.000020940680 -1338.25076610888 -0.000002635755 -1338.25084122167 -0.000075112792 -1338.25084159589 -0.000000374221 -1338.25084153883 0.000000057063 -1338.25084168810 -0.000000149264 -1338.25084169001 -0.000000001912 -1338.25084169013 -0.000000000122 -1338.25084169014 -0.000000000013 -1338.25084169 15 1.333179473154e+03 -5.726647146665e+03 1.767490785622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606975. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.93D-15 1.00D-09 XBig12= 2.01D+02 3.56D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.93D-15 1.00D-09 XBig12= 1.76D+01 8.07D-01. 117 vectors produced by pass 2 Test12= 9.93D-15 1.00D-09 XBig12= 5.66D-02 1.88D-02. 117 vectors produced by pass 3 Test12= 9.93D-15 1.00D-09 XBig12= 1.67D-05 2.81D-04. 52 vectors produced by pass 4 Test12= 9.93D-15 1.00D-09 XBig12= 8.95D-10 1.87D-06. 3 vectors produced by pass 5 Test12= 9.93D-15 1.00D-09 XBig12= 3.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 523 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.742 -5.107 158.778 -7.850 -1.228 145.507 290.849 -1.225 264.415 -17.346 -5.725 267.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2535.600S 2018-02-27T11:28:12.000+01:00 -88.05919 -88.05729 -13.99707 -13.99644 -9.94673 -9.94208 -9.93624 -9.92563 -9.92076 -9.91654 -9.91433 -9.91206 -9.89419 -9.89010 -9.88608 -7.65988 -7.65817 -5.68325 -5.68142 -5.67867 -5.67689 -5.66890 -5.66734 -0.86640 -0.83192 -0.72326 -0.71456 -0.70898 -0.67913 -0.64895 -0.63522 -0.61092 -0.58306 -0.56978 -0.54593 -0.51873 -0.51146 -0.49143 -0.45208 -0.43866 -0.42638 -0.41160 -0.40694 -0.40398 -0.39682 -0.38906 -0.37950 -0.37436 -0.36454 -0.35434 -0.34778 -0.34116 -0.33884 -0.33438 -0.32656 -0.32103 -0.31534 -0.30537 -0.30347 -0.29960 -0.29268 -0.28929 -0.25971 -0.25524 -0.18134 -0.17904 -0.17207 -0.16462 0.00944 0.01460 0.02673 0.03232 0.06445 0.07325 0.07973 0.09093 0.09953 0.10274 0.10657 0.11414 0.11589 0.12350 0.13237 0.13532 0.14300 0.14493 0.15319 0.15619 0.16051 0.16098 0.16384 0.16886 0.17042 0.17886 0.18143 0.18727 0.18763 0.19580 0.20149 0.20614 0.21372 0.21894 0.22082 0.22242 0.23198 0.23921 0.24819 0.25477 0.26531 0.26845 0.27712 0.28289 0.29573 0.30292 0.30703 0.31106 0.31958 0.32147 0.32583 0.32805 0.34263 0.34783 0.36238 0.36979 0.38081 0.39741 0.40153 0.41300 0.42394 0.42712 0.43726 0.44711 0.45448 0.46411 0.48452 0.48575 0.51390 0.52240 0.54253 0.57013 0.57714 0.59596 0.62765 0.65044 0.66566 0.67144 0.68830 0.71752 0.76534 0.78412 0.80159 0.83561 0.85280 0.85946 0.90252 0.90562 0.90669 0.91820 0.94256 0.95821 0.96659 0.97651 0.98983 1.00185 1.01368 1.02811 1.04037 1.05857 1.07461 1.08014 1.08462 1.08838 1.10156 1.10406 1.12502 1.13329 1.15009 1.15935 1.17175 1.18629 1.21173 1.21814 1.22815 1.24433 1.27304 1.28842 1.29977 1.32214 1.49734 1.52679 1.55628 5.16532 5.17787 5.18091 5.19011 5.25137 5.25253 7.42217 7.44270 22.47188 22.50780 22.51924 22.54837 22.56789 22.57873 22.62036 22.62929 22.64060 22.64653 22.68801 31.52727 31.53031 191.65946 191.68045 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 S S N N 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 0.143276 0.160033 -0.088269 -0.044957 0.005142 -0.383948 -0.357949 -0.353013 -0.760323 -0.665725 -0.610128 -0.602899 -0.643081 -0.629059 -0.618300 0.211861 0.201842 0.186282 0.203440 0.228532 0.191068 0.227763 0.220887 0.228434 0.220277 0.247423 0.266070 0.230910 0.250126 0.242184 0.265461 0.253561 0.246384 0.219859 0.231596 0.210430 0.220289 0.231568 0.212953 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 S S N N C C C C C C C C C C C 0.143276 0.160033 -0.088269 -0.044957 0.217004 0.004176 0.074023 0.065818 -0.090725 -0.152231 -0.129093 -0.095254 -0.143137 0.032827 0.046511 0.00000 1.62982515e-01 5.04892908e-01 1.01769126e+00 2.13741623e+02 -5.10655874e+00 1.58778207e+02 -7.85048142e+00 -1.22842787e+00 1.45506868e+02 -27.7758 -0.0030 0.0015 0.0015 0.8732 7.3819 17.7485 29.6095 39.2828 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.4628 29.2976 38.5754 46.4488 60.3328 76.0027 94.1016 106.0880 150.2665 156.0849 185.9966 215.9885 221.0989 222.6845 248.6077 266.1706 288.7791 293.4575 319.7318 327.7741 337.7766 353.8626 416.5391 439.2100 456.2318 494.1183 592.8187 609.4237 611.5011 652.7355 672.0767 722.8602 754.4359 758.0888 798.5836 862.9235 896.6942 910.8018 924.9804 952.6167 980.7224 981.4989 1007.8997 1036.9739 1044.3686 1052.0693 1059.6684 1061.6333 1068.3309 1088.2852 1119.9552 1138.8277 1144.7678 1165.8421 1177.8306 1204.9971 1238.5256 1241.5941 1253.2766 1261.2923 1264.1309 1269.0909 1277.4612 1281.8710 1292.3970 1313.8840 1321.0498 1344.1107 1357.6634 1376.8236 1381.3882 1389.5530 1390.2154 1392.7042 1445.4106 1447.9320 1449.1127 1452.9594 1458.9520 1460.7994 1465.8158 1468.4776 1471.5063 1474.5457 1477.0919 1479.3877 1493.2222 2851.4483 2868.3402 2877.1544 2894.4021 2900.5244 2932.7933 2973.6431 2973.7531 2983.8895 3007.4350 3015.8220 3028.8821 3037.4379 3043.7798 3061.1933 3061.7412 3066.3757 3074.8664 3075.2810 3077.6769 3084.7199 3098.3760 3098.8952 3114.5454 3.8899 3.8143 3.6904 3.6762 2.9143 2.7494 4.4881 2.3592 2.1088 2.9901 2.0454 1.8441 1.8171 1.7691 1.3626 1.8402 2.0805 2.5277 2.4473 2.9647 2.4198 2.3025 3.4549 3.4563 2.9183 2.9934 2.3708 4.8564 4.3962 5.2272 4.6741 3.3903 1.2097 1.1765 2.7986 1.9012 1.5602 1.4220 1.7548 1.6676 1.7204 1.7559 2.0031 1.4085 1.7370 1.5136 2.3007 2.2702 1.7184 2.9308 1.9681 1.9091 2.1475 1.9470 1.9745 1.1684 1.3098 1.1990 1.2340 1.2178 1.3011 1.4305 1.3626 1.2083 1.4595 1.4767 1.6282 1.2892 1.3886 1.4232 1.5216 1.2113 1.2112 1.2221 1.0840 1.0834 1.0842 1.0929 1.0800 1.0781 1.0810 1.0474 1.0669 1.0576 1.0526 1.0522 1.0503 1.0698 1.0699 1.0812 1.0690 1.0688 1.0704 1.0366 1.0369 1.0363 1.0608 1.0605 1.0893 1.0903 1.0901 1.0986 1.0977 1.0931 1.0997 1.0997 1.0985 1.0999 1.1029 1.1033 1.0911 0.0015 0.0019 0.0032 0.0047 0.0063 0.0094 0.0234 0.0156 0.0281 0.0429 0.0417 0.0507 0.0523 0.0517 0.0496 0.0768 0.1022 0.1283 0.1474 0.1877 0.1627 0.1699 0.3532 0.3928 0.3579 0.4306 0.4909 1.0627 0.9686 1.3122 1.2439 1.0438 0.4057 0.3984 1.0516 0.8341 0.7391 0.6950 0.8846 0.8916 0.9749 0.9966 1.1989 0.8924 1.1163 0.9870 1.5222 1.5075 1.1556 2.0451 1.4544 1.4588 1.6581 1.5592 1.6139 0.9996 1.1838 1.0890 1.1420 1.1414 1.2250 1.3575 1.3102 1.1698 1.4363 1.5020 1.6741 1.3722 1.5080 1.5895 1.7107 1.3780 1.3792 1.3967 1.3343 1.3382 1.3415 1.3594 1.3545 1.3555 1.3684 1.3307 1.3611 1.3548 1.3531 1.3568 1.3798 5.1249 5.1865 5.2734 5.2765 5.2979 5.4246 5.4005 5.4026 5.4364 5.6530 5.6830 5.8881 5.9264 5.9501 6.0654 6.0628 6.0556 6.1259 6.1278 6.1303 6.1664 6.2381 6.2422 6.2359 0.7094 0.1722 0.4879 0.0602 2.3555 0.5627 1.3729 5.3215 0.3463 1.8774 2.4695 3.0678 0.5479 2.7216 0.3396 6.6653 0.6077 8.4755 0.9668 1.7022 4.3324 2.4432 8.1562 3.4918 0.8321 1.4902 1.0193 2.2734 2.4330 8.7829 79.7709 4.1465 5.3378 18.4101 11.4336 9.0651 1.5290 3.4043 8.4192 26.9245 22.5121 19.2177 2.6779 15.2205 20.4119 29.2290 3.8145 1.7395 2.9142 47.9946 45.0701 5.4258 48.0620 211.9879 16.1702 2.6625 29.4248 10.8688 0.6423 32.3798 14.7209 2.1785 6.2736 17.7550 32.2998 49.8363 22.0358 1.5689 2.2247 5.6177 1.1866 9.3882 17.6574 30.4148 1.8911 10.3114 4.3093 4.2076 13.9672 2.5385 6.2109 11.2403 10.6687 22.8399 4.1586 0.5324 23.7364 67.6363 34.9309 79.3231 90.3986 139.9018 81.3312 32.9262 35.1589 26.1930 18.7619 28.6028 32.4328 18.6427 14.4504 46.9153 37.6370 22.5118 10.1654 9.9803 46.4930 28.8421 32.4430 38.1888 16.2778 16 16 7 7 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 -0.06 0.05 -0.04 -0.06 -0.06 -0.06 -0.02 0.00 0.02 -0.02 -0.08 0.05 0.01 -0.02 0.03 0.00 -0.05 0.04 -0.04 -0.03 0.02 -0.05 -0.06 0.04 0.03 0.00 0.03 -0.01 0.03 -0.01 -0.01 -0.10 0.02 -0.06 0.02 -0.04 0.13 0.15 -0.05 -0.04 0.04 -0.03 0.31 0.10 0.09 0.03 -0.02 0.04 0.03 -0.06 0.05 -0.02 -0.04 0.04 -0.01 -0.03 0.03 -0.06 -0.02 0.01 -0.08 -0.06 0.03 -0.06 -0.08 0.05 0.04 0.03 0.02 0.01 0.01 0.02 0.05 -0.01 0.04 0.00 0.05 -0.01 0.00 0.05 -0.01 0.02 -0.13 -0.01 0.01 -0.11 0.05 -0.09 0.01 -0.05 -0.06 -0.01 -0.02 0.10 0.23 -0.11 0.14 0.23 -0.09 -0.02 0.05 -0.02 -0.05 0.07 -0.05 -0.05 0.03 -0.03 0.35 0.02 0.15 0.31 0.02 0.13 0.42 0.23 0.09 0.02 -0.02 0.01 0.01 0.06 -0.04 0.03 -0.04 0.09 0.02 -0.01 0.10 0.03 -0.03 0.03 0.02 0.01 0.04 0.04 -0.07 0.15 0.03 -0.02 0.16 0.02 -0.01 -0.02 0.06 -0.05 0.02 0.05 0.05 0.03 -0.15 0.05 -0.03 0.01 -0.03 -0.13 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