Gaussian 09 GINC-KIMIK2025 CBGUSER 000178665 EM64L-G09RevD.01 13-Sep-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 260.2053999999998 0 1 AuxInfo=1/0/N:12,6,21,19,20,14,17,18,11,13,7,8,15,10,16,5,9,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:39ONN2C3C3CC3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s3s4;s1s7;s2s3;s5;s6;s9;s11s13;s1;s15;s16;s16;s17;s18;s19s20;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3904.inp" -scrdir="/scratch/" chk=000178665.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 000178665 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 10 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 9 15 4 6 10 8 10 5 8 7 11 12 22 23 9 24 25 13 26 14 27 28 29 30 14 31 32 16 33 34 17 18 19 35 20 36 21 37 21 38 39 1.3612 1.4268 1.3661 1.4447 1.3672 1.3724 1.3145 1.4426 1.3746 1.3949 1.3949 1.519 1.0943 1.0961 1.3947 1.0879 1.0809 1.3948 1.0817 1.3948 1.0874 1.0953 1.0945 1.0941 1.395 1.0844 1.0862 1.5004 1.0982 1.0982 1.3904 1.3904 1.3949 1.0866 1.3949 1.0865 1.3948 1.0861 1.3949 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 6 8 2 2 5 4 4 7 2 2 2 12 12 22 5 5 9 3 3 4 1 1 7 2 2 3 5 5 14 6 6 6 28 28 29 9 9 14 11 11 13 1 1 1 16 16 33 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 6 10 10 10 5 8 8 7 11 11 12 22 23 22 23 23 9 24 24 4 25 25 7 13 13 3 26 26 14 27 27 28 29 30 29 30 30 14 31 31 13 32 32 16 33 34 33 34 34 17 18 18 19 35 35 20 36 36 21 37 37 21 38 38 20 39 39 117.0666 127.2325 107.4165 125.3509 104.7549 124.3796 104.8777 130.7423 120.0293 119.973 119.9977 112.2368 108.9611 107.5494 110.8572 110.0292 107.016 119.9992 120.5868 119.414 111.1467 121.0213 127.832 120.004 119.9893 120.0067 111.8043 122.6073 125.5884 120.0005 120.9138 119.0856 111.122 110.1991 111.5976 108.0794 107.6808 108.0259 119.9995 124.1001 115.9002 119.9964 119.9412 120.0624 109.0508 110.7501 110.9005 108.6668 108.2636 109.145 119.6863 119.6814 120.6323 119.6878 120.9567 119.3554 119.6869 120.9676 119.3453 119.9924 120.0046 120.0031 119.9925 120.0106 119.9969 120.0082 120.0018 119.99 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 6 6 10 10 4 4 4 10 10 10 4 4 6 6 10 10 8 8 2 2 8 8 2 2 5 5 4 4 11 11 4 4 7 7 2 2 2 22 22 22 23 23 23 5 5 24 24 1 1 7 7 5 5 27 27 9 9 31 31 1 1 33 33 34 34 15 15 18 18 15 15 17 17 16 16 35 35 16 16 36 36 17 17 37 37 18 18 38 38 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 15 15 15 4 4 4 4 6 6 6 6 6 6 10 10 10 10 8 8 10 10 5 5 5 5 8 8 8 8 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 13 16 33 34 5 8 5 8 12 22 23 12 22 23 3 26 3 26 4 25 2 26 7 11 7 11 3 25 3 25 9 24 9 24 14 27 14 27 28 29 30 28 29 30 28 29 30 1 13 1 13 14 31 14 31 13 32 13 32 11 32 11 32 17 18 17 18 17 18 19 35 19 35 20 36 20 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 179.9459 0.0049 -178.7123 61.7545 -59.5838 -0.1262 -179.9154 179.7843 -0.0049 -90.1078 33.066 148.7358 89.9969 -146.8293 -31.1595 -0.0184 179.9022 179.8943 -0.1852 -0.0364 -179.9564 0.0331 -179.8846 90.3305 -89.7389 -89.9384 89.9921 0.0256 179.9389 -179.7447 0.1685 179.9228 0.0438 -0.0077 -179.8867 -179.9331 0.1094 -0.0025 -179.9601 -59.0654 -178.8418 61.1402 178.8331 59.0567 -60.9613 60.6549 -59.1214 -179.1394 -179.9357 0.0053 -0.0552 179.8857 179.9483 -0.2216 0.0073 179.8374 0.0151 -179.952 179.9735 0.0063 -0.0176 179.9496 -179.8611 0.106 -90.0238 90.0033 30.793 -149.1799 149.2191 -30.7538 -179.9767 0.1717 -0.004 -179.8557 179.9833 -0.1752 0.0106 179.8522 -0.0013 -179.9599 179.8527 -0.1059 -0.0119 179.9512 -179.856 0.1071 -0.0001 -179.9747 179.9586 -0.016 0.0067 179.9813 -179.9565 0.0181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 234 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= 13203 NPrTT= 67656 LenC2= 11066 LenP2D= 35086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.64D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00148 0.00450 0.00469 0.00514 0.01100 0.01658 0.01791 0.01983 0.02032 0.02095 0.02148 0.02155 0.02157 0.02158 0.02160 0.02162 0.02165 0.02181 0.02184 0.02191 0.02222 0.02237 0.02259 0.02335 0.02356 0.02447 0.02521 0.04061 0.04592 0.05545 0.05631 0.05692 0.05795 0.06427 0.07018 0.09736 0.10854 0.12756 0.14174 0.14567 0.15762 0.15830 0.15966 0.15975 0.15995 0.16001 0.16003 0.16005 0.16018 0.16034 0.16068 0.16077 0.16150 0.20362 0.21511 0.22001 0.22029 0.22195 0.22605 0.22998 0.23167 0.23539 0.23695 0.24177 0.24830 0.25013 0.25184 0.26853 0.28901 0.30500 0.33094 0.33525 0.34017 0.34141 0.34259 0.34335 0.34530 0.34691 0.34956 0.35086 0.35199 0.35233 0.35251 0.35267 0.35281 0.35308 0.35383 0.35821 0.35925 0.36610 0.39376 0.39730 0.42362 0.42402 0.42754 0.43469 0.43993 0.45254 0.45550 0.46453 0.46488 0.46674 0.46883 0.47078 0.47872 0.49363 0.51324 0.52034 0.58721 0.61045 RFO step: Lambda=-7.76279664D-08. 1 2 3 0.00182371 0.00000290 0.00000000 0.00000092 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 R40 R41 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 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 2.65258 2.78356 2.67290 2.79459 2.63513 2.64482 2.54731 2.78766 2.65521 2.67567 2.69631 2.91497 2.08365 2.08800 2.67420 2.06778 2.05617 2.67838 2.05649 2.66054 2.06901 2.08635 2.08829 2.08500 2.67326 2.06625 2.07058 2.86509 2.09622 2.10104 2.67716 2.67633 2.67038 2.07406 2.66957 2.06775 2.67182 2.07062 2.67293 2.07083 2.07064 2.05294 2.23212 1.86382 2.17120 1.82962 2.19370 1.83001 2.25935 2.07592 2.13371 2.07278 1.96415 1.91219 1.86595 1.92043 1.92634 1.87183 2.10708 2.10402 2.07196 1.94246 2.11707 2.22257 2.00611 2.17423 2.10274 1.95875 2.13567 2.18876 2.09585 2.09602 2.08991 1.93485 1.91976 1.93542 1.89274 1.89145 1.88837 2.07121 2.12272 2.08926 2.11654 2.08766 2.07885 1.89519 1.92038 1.89710 1.93100 1.93127 1.88872 2.08638 2.11392 2.08224 2.10295 2.09199 2.08825 2.09794 2.07907 2.10600 2.09503 2.09196 2.09616 2.10034 2.08941 2.09343 2.08781 2.09709 2.09827 3.12004 -0.03735 -3.08278 1.08463 -0.98069 -0.19427 2.96340 3.13431 0.00880 -1.20379 0.93868 2.96165 1.72040 -2.42032 -0.39735 -0.01510 3.12287 -2.97794 0.16003 -0.00855 -3.10352 0.01451 -3.12333 2.37835 -0.80609 -0.78337 2.31537 -0.00029 3.09119 -3.12496 -0.03349 3.10076 -0.05797 0.00050 3.12496 -3.11172 -0.02710 -0.01291 3.07172 -1.01086 -3.10405 1.09102 3.13449 1.04129 -1.04682 1.07208 -1.02112 -3.10923 3.14103 0.01454 0.01627 -3.11023 3.14136 0.00334 -0.01685 3.12831 0.01055 3.13422 -3.07427 0.04940 0.00438 -3.11938 -3.14072 0.01871 -2.60859 0.57199 -0.49936 2.68122 1.59381 -1.50879 -3.09088 0.05449 0.01243 -3.12538 3.09804 -0.06396 -0.00465 3.11653 -0.00994 3.14158 3.12788 -0.00379 -0.00563 3.13496 -3.12649 0.01409 -0.00042 -3.13511 3.13122 -0.00346 0.00817 -3.14033 -3.13241 0.00227 0.00003 0.00003 -0.00003 0.00002 0.00005 -0.00003 0.00000 0.00000 0.00002 0.00004 -0.00005 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00007 0.00007 0.00003 0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 -0.00005 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00002 0.00007 0.00005 -0.00005 0.00000 0.00005 0.00002 0.00006 -0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00002 -0.00010 0.00015 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00007 0.00000 0.00000 -0.00017 0.00005 0.00000 -0.00005 0.00000 0.00010 -0.00001 -0.00009 -0.00007 0.00006 0.00001 0.00010 -0.00007 -0.00003 0.00004 -0.00010 0.00007 -0.00003 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00004 -0.00003 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0.00014 0.00004 0.00008 -0.00002 0.00005 0.00028 -0.00018 0.00004 -0.00019 -0.00035 -0.00009 -0.00025 0.00009 0.00025 -0.00013 0.00003 0.00003 -0.00013 -0.00008 0.00001 0.00007 -0.00005 -0.00001 -0.00003 0.00005 0.00006 -0.00008 -0.00003 -0.00001 0.00001 -0.00007 0.00000 0.00001 0.00003 0.00000 0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00000 -0.00001 0.00011 0.00001 0.00001 -0.00007 0.00003 0.00006 0.00001 -0.00004 -0.00003 -0.00009 0.00000 0.00004 0.00000 0.00000 0.00002 0.00009 0.00003 -0.00009 0.00009 0.00012 0.00003 -0.00015 -0.00009 0.00009 0.00000 -0.00002 -0.00005 0.00002 -0.00004 0.00008 0.00001 0.00001 -0.00007 0.00006 -0.00006 0.00008 -0.00001 0.00001 -0.00001 0.00000 -0.00008 -0.00001 0.00009 0.00000 0.00006 -0.00006 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00013 -0.00007 0.00000 -0.00008 0.00007 -0.00006 -0.00008 0.00010 -0.00003 0.00004 0.00008 -0.00012 -0.00002 -0.00010 0.00012 0.00000 -0.00006 0.00006 0.00005 0.00002 -0.00007 -0.00004 0.00006 -0.00002 0.00062 0.00069 -0.00013 -0.00007 0.00004 0.00023 0.00007 0.00011 -0.00004 -0.00006 -0.00016 -0.00016 0.00009 -0.00001 -0.00001 0.00008 0.00001 -0.00006 -0.00012 0.00005 0.00000 -0.00008 -0.00001 0.00007 0.00013 0.00027 0.00033 0.00000 0.00005 -0.00017 -0.00012 0.00003 0.00001 -0.00003 -0.00005 0.00013 0.00011 0.00018 0.00017 -0.00090 -0.00091 -0.00087 -0.00079 -0.00081 -0.00076 -0.00083 -0.00085 -0.00080 -0.00005 -0.00012 -0.00003 -0.00010 0.00004 0.00029 0.00011 0.00036 -0.00019 -0.00009 -0.00018 -0.00008 0.00004 -0.00006 -0.00020 -0.00030 -0.00241 -0.00209 -0.00246 -0.00215 -0.00253 -0.00222 0.00019 0.00002 -0.00011 -0.00028 -0.00022 -0.00008 0.00009 0.00023 -0.00008 0.00004 0.00009 0.00020 0.00013 -0.00019 -0.00002 -0.00034 0.00029 0.00022 0.00018 0.00011 -0.00032 -0.00025 0.00000 0.00008 0.00006 -0.00008 -0.00009 0.00008 0.00012 -0.00009 0.00000 0.00002 0.00007 0.00012 -0.00013 -0.00002 0.00000 -0.00001 -0.00007 -0.00001 0.00000 0.00004 -0.00001 0.00006 0.00000 0.00001 0.00001 -0.00001 -0.00006 0.00000 -0.00001 0.00010 0.00008 -0.00001 -0.00017 0.00019 0.00007 0.00002 -0.00006 -0.00006 -0.00011 0.00001 0.00011 0.00000 0.00000 -0.00015 0.00014 0.00002 -0.00014 0.00009 0.00022 0.00002 -0.00024 -0.00016 0.00015 0.00001 0.00008 -0.00012 -0.00001 0.00000 -0.00002 0.00008 -0.00003 -0.00006 0.00008 -0.00004 0.00004 -0.00001 0.00004 -0.00005 0.00001 -0.00009 0.00003 0.00006 0.00001 0.00008 -0.00009 0.00010 -0.00002 -0.00001 -0.00003 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00022 -0.00023 0.00014 0.00001 -0.00004 -0.00010 -0.00005 0.00009 -0.00003 0.00004 0.00011 -0.00015 -0.00002 -0.00010 0.00012 0.00003 -0.00011 0.00007 0.00002 0.00005 -0.00007 -0.00004 0.00005 -0.00001 0.00153 0.00176 -0.00199 -0.00200 -0.00182 0.00012 0.00014 -0.00002 0.00000 -0.00107 -0.00110 -0.00107 -0.00089 -0.00092 -0.00089 0.00005 0.00006 -0.00011 -0.00011 0.00008 0.00023 -0.00008 -0.00009 0.00050 0.00059 0.00048 0.00057 -0.00005 -0.00021 -0.00004 -0.00019 -0.00002 0.00002 -0.00011 -0.00007 0.00020 0.00036 0.00029 0.00045 -0.00133 -0.00134 -0.00126 -0.00123 -0.00124 -0.00115 -0.00131 -0.00132 -0.00124 0.00004 -0.00018 0.00000 -0.00022 0.00005 0.00050 0.00028 0.00074 -0.00019 -0.00016 -0.00035 -0.00033 -0.00010 -0.00012 -0.00055 -0.00057 -0.00282 -0.00298 -0.00296 -0.00312 -0.00310 -0.00327 -0.00028 -0.00039 -0.00011 -0.00022 0.00016 0.00054 -0.00001 0.00037 0.00006 0.00008 0.00017 0.00019 0.00018 0.00008 -0.00020 -0.00030 0.00011 -0.00013 0.00009 -0.00014 -0.00023 0.00001 -0.00013 0.00011 2.65264 2.78348 2.67280 2.79467 2.63525 2.64473 2.54730 2.78769 2.65528 2.67578 2.69618 2.91495 2.08366 2.08800 2.67413 2.06777 2.05618 2.67842 2.05649 2.66059 2.06901 2.08636 2.08831 2.08499 2.67320 2.06625 2.07058 2.86518 2.09630 2.10103 2.67699 2.67651 2.67046 2.07409 2.66951 2.06769 2.67171 2.07063 2.67304 2.07083 2.07064 2.05279 2.23226 1.86384 2.17106 1.82971 2.19392 1.83003 2.25911 2.07576 2.13386 2.07279 1.96423 1.91207 1.86594 1.92043 1.92632 1.87191 2.10706 2.10396 2.07204 1.94242 2.11711 2.22256 2.00615 2.17418 2.10275 1.95867 2.13570 2.18881 2.09586 2.09611 2.08982 1.93495 1.91973 1.93541 1.89271 1.89146 1.88832 2.07121 2.12272 2.08925 2.11654 2.08762 2.07889 1.89541 1.92015 1.89724 1.93101 1.93123 1.88861 2.08633 2.11400 2.08221 2.10298 2.09210 2.08810 2.09792 2.07897 2.10612 2.09506 2.09186 2.09623 2.10036 2.08946 2.09336 2.08776 2.09714 2.09826 3.12157 -0.03559 -3.08477 1.08264 -0.98252 -0.19415 2.96354 3.13429 0.00880 -1.20485 0.93758 2.96058 1.71951 -2.42124 -0.39824 -0.01505 3.12292 -2.97805 0.15992 -0.00847 -3.10329 0.01442 -3.12341 2.37885 -0.80550 -0.78289 2.31594 -0.00034 3.09098 -3.12500 -0.03368 3.10074 -0.05795 0.00039 3.12489 -3.11152 -0.02674 -0.01262 3.07217 -1.01219 -3.10539 1.08976 3.13327 1.04006 -1.04798 1.07077 -1.02244 -3.11047 3.14107 0.01436 0.01627 -3.11045 3.14141 0.00385 -0.01657 3.12905 0.01037 3.13406 -3.07462 0.04907 0.00427 -3.11951 -3.14127 0.01814 -2.61141 0.56901 -0.50232 2.67810 1.59071 -1.51206 -3.09116 0.05411 0.01232 -3.12560 3.09820 -0.06342 -0.00466 3.11690 -0.00988 -3.14153 3.12805 -0.00360 -0.00545 3.13504 -3.12669 0.01379 -0.00031 -3.13523 3.13132 -0.00361 0.00794 -3.14032 -3.13254 0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000014 0.008696 0.001823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.708281e-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 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 10 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 9 15 4 6 10 8 10 5 8 7 11 12 22 23 9 24 25 13 26 14 27 28 29 30 14 31 32 16 33 34 17 18 19 35 20 36 21 37 21 38 39 1.4037 1.473 1.4144 1.4788 1.3945 1.3996 1.348 1.4752 1.4051 1.4159 1.4268 1.5425 1.1026 1.1049 1.4151 1.0942 1.0881 1.4173 1.0882 1.4079 1.0949 1.104 1.1051 1.1033 1.4146 1.0934 1.0957 1.5161 1.1093 1.1118 1.4167 1.4163 1.4131 1.0975 1.4127 1.0942 1.4139 1.0957 1.4145 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 4 4 6 8 2 2 5 4 4 7 2 2 2 12 12 22 5 5 9 3 3 4 1 1 7 2 2 3 5 5 14 6 6 6 28 28 29 9 9 14 11 11 13 1 1 1 16 16 33 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 6 10 10 10 5 8 8 7 11 11 12 22 23 22 23 23 9 24 24 4 25 25 7 13 13 3 26 26 14 27 27 28 29 30 29 30 30 14 31 31 13 32 32 16 33 34 33 34 34 17 18 18 19 35 35 20 36 36 21 37 37 21 38 38 20 39 39 117.6247 127.8911 106.7887 124.4005 104.8295 125.6895 104.8518 129.4512 118.9414 122.2527 118.7615 112.5374 109.5607 106.9111 110.0327 110.3711 107.2481 120.727 120.5513 118.7146 111.2945 121.2993 127.3438 114.9414 124.5744 120.478 112.2283 122.3647 125.4067 120.0836 120.0931 119.743 110.8587 109.994 110.8915 108.4461 108.3719 108.1955 118.6713 121.6228 119.7056 121.2687 119.6142 119.1092 108.5864 110.0299 108.6957 110.6384 110.6535 108.2155 119.5409 121.1185 119.3034 120.4899 119.862 119.6477 120.2029 119.1219 120.6647 120.0361 119.8606 120.1009 120.3407 119.7143 119.9449 119.6224 120.1543 120.2221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 9 6 6 10 10 4 4 4 10 10 10 4 4 6 6 10 10 8 8 2 2 8 8 2 2 5 5 4 4 11 11 4 4 7 7 2 2 2 22 22 22 23 23 23 5 5 24 24 1 1 7 7 5 5 27 27 9 9 31 31 1 1 33 33 34 34 15 15 18 18 15 15 17 17 16 16 35 35 16 16 36 36 17 17 37 37 18 18 38 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 15 15 15 4 4 4 4 6 6 6 6 6 6 10 10 10 10 8 8 10 10 5 5 5 5 8 8 8 8 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 13 16 33 34 5 8 5 8 12 22 23 12 22 23 3 26 3 26 4 25 2 26 7 11 7 11 3 25 3 25 9 24 9 24 14 27 14 27 28 29 30 28 29 30 28 29 30 1 13 1 13 14 31 14 31 13 32 13 32 11 32 11 32 17 18 17 18 17 18 19 35 19 35 20 36 20 36 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 178.765 -2.1403 -176.6304 62.1448 -56.1897 -11.1309 169.7905 179.5827 0.5041 -68.9719 53.7826 169.6901 98.5715 -138.674 -22.7665 -0.8651 178.927 -170.6232 9.1689 -0.4901 -177.8183 0.8312 -178.9534 136.2695 -46.1856 -44.8839 132.661 -0.0164 177.1119 -179.0473 -1.9189 177.6602 -3.3217 0.0287 179.0468 -178.2886 -1.5527 -0.7395 175.9964 -57.9178 -177.8492 62.5107 179.5931 59.6617 -59.9784 61.4256 -58.5058 -178.146 179.9679 0.8328 0.9321 -178.203 179.9869 0.1914 -0.9656 179.239 0.6046 179.5777 -176.1427 2.8304 0.2507 -178.7275 -179.9498 1.072 -149.4613 32.7727 -28.6113 153.6227 91.3188 -86.4473 -177.0945 3.1223 0.7124 -179.0708 177.5046 -3.6646 -0.2666 178.5641 -0.5694 -180.0007 179.2143 -0.217 -0.3224 179.62 -179.1349 0.8075 -0.024 -179.6284 179.406 -0.1985 0.4684 -179.9275 -179.4739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 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0.53149 0.87864 0.85303 0.90197 0.12420 0.23129 0.14546 1.17438 0.81410 0.75633 0.50387 0.87420 0.84755 0.90354 0.07769 0.19861 0.08482 1.17438 0.81410 0.75646 0.50424 0.87646 0.83636 0.91225 0.09695 0.10527 0.15829 1.17439 0.81413 0.75708 0.51400 0.88841 0.84228 0.89242 0.17646 0.15525 0.02245 0.51661 0.24212 0.51826 0.26017 0.51375 0.20802 0.51922 0.21137 0.51698 0.22618 0.51845 0.22443 0.51316 0.25660 0.51327 0.26529 0.51444 0.23613 0.52176 0.20737 0.52081 0.24721 0.51918 0.26744 0.51901 0.26708 0.52031 0.23859 0.52006 0.23710 0.52052 0.24573 0.52038 0.24512 0.52014 0.24341 3.8527 0.5561 4.5915 6.0195 -128.7005 -114.9083 -122.1267 0.7294 -21.5625 -4.8685 -6.7887 7.0035 -0.2148 0.7294 -21.5625 -4.8685 181.0645 17.7332 -2.6996 -3.8774 -39.0800 85.4526 45.5732 8.5686 15.0575 11.6288 -10775.9747 -1353.2528 -913.5764 -273.1260 -742.8254 -23.6362 48.2120 -60.3582 -27.5680 -1846.2997 -1964.4701 -375.9229 -144.6685 -3.9467 -45.5941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:12,6,21,19,20,14,17,18,11,13,7,8,15,10,16,5,9,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:39ONN2C3C3CC3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s3s4;s1s7;s2s3;s5;s6;s9;s11s13;s1;s15;s16;s16;s17;s18;s19s20;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.066669 0.000000 6.710058 2.276775 0.000000 4.863353 1.414436 2.315467 0.000000 3.695300 2.571241 3.754308 1.475168 0.000000 6.540957 1.478835 3.682030 2.599402 3.191686 0.000000 2.376593 3.718265 4.479428 2.490462 1.415903 4.357059 0.000000 5.382388 2.234655 1.399579 1.405076 2.604700 3.677502 3.182637 0.000000 1.403685 4.952960 5.872191 3.797760 2.460673 5.361743 1.415124 4.552937 0.000000 7.007237 1.394453 1.347976 2.254891 3.686107 2.541966 4.670892 2.177518 6.016057 0.000000 4.225693 3.198563 4.773324 2.541346 1.426827 3.352702 2.446377 3.768391 2.825706 4.466954 0.000000 6.253088 2.512973 4.467432 3.281898 3.593236 1.542535 4.369135 4.353772 5.260035 3.465529 3.923347 0.000000 2.497431 5.308950 6.574230 4.331847 2.857521 5.459843 2.458871 5.311629 1.417338 6.525843 2.459853 5.486655 0.000000 3.756673 4.565305 6.091073 3.821511 2.455994 4.571350 2.813975 4.972087 2.435971 5.849709 1.407895 4.880077 1.414627 0.000000 1.472996 7.376647 8.138765 6.206923 4.919629 7.719973 3.728127 6.794411 2.461193 8.393844 5.142222 7.391707 2.894647 4.307667 0.000000 2.427350 8.477826 8.989689 7.269165 6.118679 8.912593 4.794807 7.666565 3.738598 9.375538 6.531362 8.480081 4.389064 5.794707 1.516138 0.000000 3.692858 9.687576 10.320229 8.540294 7.342174 9.996393 6.057196 9.013224 4.921098 10.639159 7.639969 9.447484 5.360093 6.769146 2.534507 1.416694 0.000000 2.820960 8.546049 8.694593 7.267674 6.317350 9.183821 4.928945 7.404094 4.185960 9.264097 6.972127 8.809968 5.127560 6.462252 2.554186 1.416251 2.444746 0.000000 4.839106 10.810882 11.265454 9.639010 8.528390 11.189391 7.185066 9.983436 6.158072 11.675342 8.936350 10.593906 6.714644 8.127822 3.838270 2.456706 1.413106 2.826941 0.000000 4.207594 9.796915 9.794028 8.528164 7.660571 10.465317 6.259562 8.555157 5.584985 10.433445 8.370198 10.023882 6.528660 7.872358 3.848710 2.452426 2.820340 1.412677 2.444727 0.000000 5.048749 10.863412 11.030701 9.636935 8.670953 11.405455 7.274853 9.782612 6.439011 11.585145 9.261675 10.859220 7.217724 8.614640 4.354896 2.839652 2.448677 2.452560 1.413869 1.414454 0.000000 6.409243 2.120044 4.365199 2.887111 3.059832 1.102622 4.325602 4.136082 5.118723 3.338616 2.742498 2.181845 4.939425 3.865084 7.457237 8.762942 9.809103 9.161284 11.073304 10.499934 11.389601 0.000000 7.635954 2.087686 3.941116 3.436384 4.220097 1.104924 5.419400 4.286120 6.455872 2.626097 4.322966 2.187890 6.523506 5.557087 8.823956 10.011444 11.097198 10.255216 12.282768 11.523185 12.481000 1.777391 0.000000 2.552105 3.940285 4.237234 2.709246 2.185671 4.756485 1.094220 2.985421 2.165131 4.635541 3.446420 4.641476 3.439535 3.907829 4.022317 4.786766 6.090106 4.645934 7.065056 5.861229 6.970706 4.955351 5.762895 0.000000 5.112402 3.297462 2.173708 2.238955 3.015116 4.711972 3.207293 1.088079 4.477029 3.212329 4.220165 5.303086 5.371322 5.244107 6.504867 7.245815 8.634892 6.827155 9.521863 7.916230 9.206733 5.087074 5.365124 2.837970 0.000000 8.025025 2.180240 2.168210 3.295224 4.676109 2.833625 5.696692 3.236837 7.022733 1.088248 5.330481 3.730430 7.474930 6.719574 9.403879 10.391052 11.629385 10.294853 12.665983 11.448399 12.586261 3.708572 2.477507 5.660123 4.232983 0.000000 5.318864 3.026516 4.752959 2.779458 2.191159 3.010674 3.441512 3.993202 3.919092 4.256571 1.094875 3.924743 3.445356 2.170345 6.211249 7.616028 8.711177 8.051473 10.018839 9.448733 10.351698 2.197194 3.799197 4.359418 4.595231 4.984917 0.000000 6.667958 2.774067 4.266566 3.591122 4.174109 2.193426 4.800010 4.371487 5.820528 3.322312 4.774427 1.104048 6.258914 5.782925 7.890879 8.842692 9.826892 9.038483 10.881877 10.169264 11.041425 3.102666 2.549255 4.826185 5.310956 3.449479 4.830423 0.000000 6.948774 3.459069 5.491883 4.296293 4.455798 2.183186 5.232078 5.423623 5.948390 4.392386 4.516041 1.105077 5.988267 5.313978 7.960526 9.086637 9.948265 9.541735 11.124837 10.757132 11.498903 2.519131 2.518040 5.594710 6.382091 4.491090 4.410821 1.792262 0.000000 5.227149 2.809348 4.678671 3.082868 3.003040 2.193302 3.530172 4.241573 4.295007 3.924329 3.404965 1.103333 4.580979 4.174958 6.330203 7.407404 8.351025 7.787143 9.503745 9.006543 9.802255 2.533835 3.107251 3.843976 5.047355 4.430010 3.696075 1.790010 1.788854 0.000000 2.796246 6.381161 7.662338 5.425221 3.950789 6.445940 3.458402 6.385454 2.197620 7.614469 3.443413 6.397840 1.093414 2.174789 2.597753 4.097979 4.857048 5.060741 6.249559 6.408028 6.917768 5.861579 7.498647 4.351492 6.388331 8.553427 4.336775 7.195265 6.796856 5.462712 0.000000 4.657396 5.279925 6.928390 4.707216 3.447271 5.096732 3.909621 5.887676 3.427521 6.583460 2.169642 5.479256 2.170212 1.095704 4.965000 6.479281 7.326106 7.267936 8.716319 8.666422 9.315282 4.218685 5.984180 5.003496 6.200310 7.375919 2.492969 6.470495 5.741458 4.870934 2.489569 0.000000 2.125909 7.525175 8.557172 6.493967 5.144991 7.655354 4.089176 7.262017 2.773196 8.647194 5.189331 7.200024 2.865207 4.223990 1.109270 2.171342 2.671988 3.430370 4.070528 4.600874 4.860940 7.332558 8.754258 4.508900 7.121399 9.603566 6.223085 7.764391 7.629527 6.118268 2.369872 4.752308 0.000000 2.110870 7.621877 8.363108 6.407607 5.069295 8.009402 4.028363 6.981615 2.711052 8.649791 5.101818 7.873928 2.794267 4.141205 1.111821 2.173464 3.075038 3.060535 4.329470 4.319152 4.835784 7.635465 9.099635 4.471751 6.640229 9.682896 6.113346 8.456801 8.446842 6.858718 2.318373 4.665498 1.799353 0.000000 4.046406 9.865768 10.721342 8.794566 7.508921 10.024570 6.327972 9.418154 5.082808 10.917356 7.627276 9.441768 5.260812 6.625648 2.736144 2.181750 1.097547 3.440660 2.176209 3.917821 3.440686 9.750767 11.121735 6.516232 9.139652 11.881388 8.662513 9.906669 9.833579 8.341118 4.598927 7.050533 2.448308 3.199137 0.000000 2.488576 7.755803 7.737346 6.437199 5.599825 8.518535 4.230037 6.451747 3.717972 8.388499 6.377051 8.259776 4.817707 6.043582 2.754575 2.170577 3.432487 1.094204 3.921004 2.183953 3.447338 8.544360 9.565179 3.846938 5.810503 9.432026 7.429784 8.454179 9.074758 7.292757 4.961272 6.930344 3.757185 3.163947 4.339574 0.000000 5.802890 11.750649 12.289518 10.615087 9.470555 12.051109 8.152643 11.013428 7.076841 12.652903 9.808125 11.394215 7.524497 8.928356 4.710154 3.447070 2.176999 3.922644 1.095725 3.439580 2.180268 11.908204 13.143698 8.071397 10.583107 13.628224 10.880155 11.697288 11.857822 10.296455 6.965607 9.443422 4.763181 5.163353 2.501582 5.016661 0.000000 4.851568 10.048873 9.797215 8.766109 8.047017 10.835649 6.661535 8.617435 6.176260 10.551463 8.878317 10.439824 7.229994 8.514115 4.727115 3.442924 3.916148 2.175130 3.438542 1.095837 2.179214 10.948670 11.860542 6.124623 7.890279 11.557925 9.934629 10.498175 11.241200 9.471291 7.219215 9.363830 5.557449 5.149620 5.013603 2.513973 4.346664 0.000000 6.112281 11.836921 11.905255 10.612002 9.698104 12.406606 8.293190 10.688434 7.508228 12.505125 10.330689 11.830917 8.311154 9.705737 5.450556 3.935387 3.442359 3.445545 2.180851 2.182104 1.095736 12.427684 13.472257 7.924609 10.075202 13.496866 11.420593 11.961326 12.477181 10.783499 8.009730 10.410175 5.936324 5.907693 4.345811 4.354262 2.513825 2.513005 0.000000 0.7038737 0.1137409 0.1057226 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= 235 235 235 235 235 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 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 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= 13203 NPrTT= 67656 LenC2= 10880 LenP2D= 34389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.914276858096 -880.009297069680 -0.095020211584 -880.174143366646 -0.164846296966 -879.789673203229 0.384470163417 -880.185305724601 -0.395632521372 -880.227631931138 -0.042326206537 -880.228099110303 -0.000467179165 -880.228124232550 -0.000025122246 -880.228129712700 -0.000005480150 -880.228179291309 -0.000049578609 -880.228179454648 -0.000000163339 -880.228179537561 -0.000000082913 -880.228179656234 -0.000000118673 -880.228179659699 -0.000000003465 -880.228179659802 -0.000000000103 -880.228179659899 -0.000000000097 -880.228179659888 0.000000000011 -880.228179660 17 8.774121039481e+02 -5.052947014642e+03 1.792681936851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51575749e+00 2.18793927e-01 1.80643403e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002494200 -0.031649255 -0.015952637 -0.006374727 -0.008493129 0.020820692 -0.017764106 -0.000114425 -0.029606019 0.007050589 0.007183168 -0.009074337 0.005225181 -0.000577397 0.001168940 -0.001465979 -0.001102606 0.009476363 0.005434192 -0.013158770 -0.005426553 0.005883386 0.016710621 -0.028876614 -0.001917175 0.012521193 0.005822640 -0.020449360 -0.022665212 0.016492666 -0.008085367 0.015721946 0.008360334 0.004423861 -0.006340056 0.002132423 -0.002894795 0.021324676 0.011044443 -0.003474117 0.003888770 0.001685373 0.024806286 0.005358952 0.004038723 -0.018828854 0.009507051 0.004372355 0.002622876 -0.007379286 0.009797776 0.004009293 0.003990985 -0.011278131 0.003933442 -0.008580716 0.008544259 0.005334399 0.002029032 -0.011257639 0.010511782 -0.006623624 -0.002919760 0.003405800 0.004558148 0.003059780 -0.004895816 -0.001170141 0.003931411 0.000759820 -0.003735886 -0.002704958 0.002172796 0.003110158 -0.003314834 -0.003270072 -0.002813360 0.002093980 -0.005992777 0.000079972 -0.001202533 -0.002916069 -0.004545393 -0.002653315 0.001514530 -0.002355415 0.006504728 0.005487027 0.001961620 -0.002215813 0.007129163 -0.001210457 -0.000098906 0.000187134 0.005562102 0.002646386 -0.003631843 0.003085013 0.007083331 -0.003311206 0.007705210 -0.001795405 -0.004473243 0.000323437 0.005229698 -0.003962447 0.004710076 -0.003113549 0.002569450 -0.004382409 0.004250520 0.003179321 0.000921004 -0.005659381 0.005573421 -0.003355596 -0.001406435 0.031649255 0.009175441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.251130249543 -880.251182493970 -0.000052244427 -880.251182144417 0.000000349553 -880.251182723489 -0.000000579073 -880.251182779649 -0.000000056159 -880.251182791720 -0.000000012071 -880.251182792204 -0.000000000485 -880.251182792234 -0.000000000029 -880.251182792256 -0.000000000022 -880.251182792 9 8.758246251560e+02 -4.990138896901e+03 1.762308135609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.797252 -14.056089 -13.979712 -9.970989 -9.965595 -9.952747 -9.944053 -9.935504 -9.929939 -9.922230 -9.916248 -9.912867 -9.911632 -9.910743 -9.909177 -9.908775 -9.908494 -9.907679 -9.907068 -9.905838 -9.898810 -0.974387 -0.931705 -0.810934 -0.787913 -0.779518 -0.719141 -0.711073 -0.692431 -0.678642 -0.674345 -0.654640 -0.626697 -0.592136 -0.569904 -0.558148 -0.547101 -0.532772 -0.530351 -0.505696 -0.484881 -0.468371 -0.458654 -0.445002 -0.432064 -0.430948 -0.418534 -0.408337 -0.406807 -0.392701 -0.388681 -0.387041 -0.381740 -0.375131 -0.372106 -0.360771 -0.348572 -0.347196 -0.337635 -0.332907 -0.329154 -0.321658 -0.316657 -0.309060 -0.304737 -0.286982 -0.284877 -0.247144 -0.230953 -0.229150 -0.224603 -0.206303 -0.201715 -0.190600 -0.055075 -0.043845 -0.041440 -0.036749 -0.003932 0.027052 0.049016 0.073597 0.082570 0.085551 0.090223 0.095269 0.095742 0.098790 0.104212 0.115876 0.122063 0.129640 0.130807 0.136440 0.141749 0.143446 0.152174 0.157052 0.159712 0.160352 0.168765 0.171456 0.177612 0.181535 0.185709 0.195753 0.198973 0.214588 0.217453 0.223003 0.230084 0.232349 0.235624 0.243526 0.248887 0.253582 0.255517 0.268309 0.278891 0.284626 0.291399 0.294034 0.299133 0.303742 0.310091 0.314389 0.326349 0.331208 0.332520 0.337984 0.340288 0.341597 0.353083 0.353886 0.362537 0.363865 0.371704 0.374101 0.374933 0.385704 0.390636 0.398072 0.400254 0.401684 0.405003 0.408576 0.413768 0.422666 0.427285 0.431473 0.433971 0.442198 0.446999 0.462881 0.473317 0.478845 0.484474 0.492201 0.500648 0.512334 0.516026 0.521047 0.548955 0.555213 0.558697 0.593131 0.596635 0.604671 0.611594 0.624051 0.627443 0.635989 0.644995 0.652217 0.658507 0.665527 0.708860 0.718270 0.726075 0.750126 0.761770 0.784540 0.809550 0.827503 0.853429 0.874717 0.888671 0.903374 0.907565 0.911087 0.916904 0.921746 0.944569 0.961495 0.967916 0.985118 0.996296 1.014299 1.018530 1.040587 1.043363 1.063565 1.073673 1.076382 1.083520 1.113487 1.115785 1.124403 1.139738 1.159448 1.174066 1.190849 1.218533 1.237475 1.244394 1.269242 1.294376 1.312125 1.333154 1.379809 1.453788 1.474928 1.491297 1.505569 1.806699 22.290343 22.331675 22.468397 22.496287 22.516311 22.518568 22.543250 22.552096 22.597011 22.609442 22.622115 22.641974 22.657325 22.676201 22.691561 22.716316 22.772432 22.779934 31.483903 31.538791 41.563602 29.115908 22.045320 22.047758 15.956497 15.957799 15.958961 15.955141 15.954614 15.954802 15.954759 15.955558 15.954616 15.954968 15.956043 15.956073 15.956082 15.954491 15.954330 15.953006 15.954704 15.957051 2.522404 1.798706 1.940631 1.523312 1.526880 1.635773 1.604369 1.602289 1.626503 1.690258 1.711902 1.658518 1.522077 1.541456 1.484241 1.469267 1.551726 1.534295 1.516976 1.372471 1.054379 1.326320 1.363768 1.302756 1.164464 1.211108 1.339876 1.342192 1.391797 1.308946 1.401627 1.317284 1.199573 1.402729 1.351119 1.165204 1.186572 1.234061 1.271282 1.578366 1.011490 1.253600 1.469446 1.399499 1.839973 1.665129 1.273241 1.599395 1.140270 1.193263 1.897745 1.669103 1.344201 1.492791 1.448069 1.368429 1.525899 1.865338 1.733055 2.033559 1.230119 1.380022 1.295658 1.314606 1.518909 1.478339 1.248832 1.397697 1.406035 1.187491 1.146906 1.319759 1.274265 1.206073 1.163731 1.114306 1.467324 1.461546 1.260453 1.504087 1.188216 1.366030 1.629865 1.273134 1.399126 1.554502 1.363829 1.282621 1.314597 1.191636 1.131492 1.254365 1.410112 1.298126 1.386068 1.513510 1.411098 1.401716 1.350399 1.666882 1.520635 1.698879 1.712141 1.233842 1.832326 1.737076 1.685249 1.524352 1.349794 1.620906 1.504377 1.507074 1.999575 1.703891 1.906518 1.821607 1.519827 1.399262 1.998705 1.458606 1.874046 1.910400 1.753263 1.786138 2.192149 2.246672 2.024116 1.854339 2.012717 1.971880 1.924432 2.199449 2.214916 2.217577 1.942837 1.966988 2.083739 2.176902 1.858079 2.458678 1.927888 2.131354 1.999324 2.468611 2.546579 2.491044 2.142530 2.079345 2.853000 3.142200 2.475603 2.386507 1.966806 2.128265 1.997603 2.576374 2.612450 2.319354 2.114452 2.347596 2.678724 2.551439 2.523845 2.715023 2.762285 2.806040 2.875507 2.884979 2.850132 2.842009 2.857968 2.890931 2.892282 2.924827 2.916264 2.890572 2.917233 2.897427 3.009519 2.845543 2.682431 2.659396 2.781442 2.696697 2.792773 2.838346 2.744525 2.758935 2.628246 2.792494 2.678595 3.003156 2.839001 2.694034 2.726232 2.677772 2.688507 2.993308 2.902170 3.623478 2.926760 2.980361 3.901169 5.389745 57.408018 57.407918 57.403603 57.408525 57.408884 57.406371 57.405567 57.406140 57.400140 57.394426 57.391378 57.398032 57.388312 57.395951 57.394098 57.396048 57.381060 57.381914 80.071177 80.070715 105.841678 8.758246251560D+02 PT11377.700S 2017-09-13T09:52:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.227460 -0.118053 -0.051432 0.228098 0.374868 -0.366109 -0.571285 -0.467392 0.396268 -0.295028 -0.432275 -0.671272 -0.387730 -0.242811 -0.477644 0.491619 -0.410543 -0.409400 -0.235084 -0.234771 -0.236869 0.241265 0.221568 0.278230 0.269415 0.256846 0.257116 0.230244 0.221438 0.249429 0.270863 0.231974 0.213378 0.213911 0.241097 0.242833 0.233750 0.234500 0.236450 0.00000 -9.95275 -9.94405 -9.93550 -9.92994 -9.92223 -9.91625 -9.91287 -9.91163 -9.91074 -9.90918 -9.90878 -9.90849 -9.90768 -9.90707 -9.90584 -9.89881 -0.97439 -0.93171 -0.81093 -0.78791 -0.77952 -0.71914 -0.71107 -0.69243 -0.67864 -0.67435 -0.65464 -0.62670 -0.59214 -0.56990 -0.55815 -0.54710 -0.53277 -0.53035 -0.50570 -0.48488 -0.46837 -0.45865 -0.44500 -0.43206 -0.43095 -0.41853 -0.40834 -0.40681 -0.39270 -0.38868 -0.38704 -0.38174 -0.37513 -0.37211 -0.36077 -0.34857 -0.34720 -0.33764 -0.33291 -0.32915 -0.32166 -0.31666 -0.30906 -0.30474 -0.28698 -0.28488 -0.24714 -0.23095 -0.22915 -0.22460 -0.20630 -0.20172 -0.19060 -0.05508 -0.04385 -0.04144 -0.03675 -0.00393 0.02705 0.04902 0.07360 0.08257 0.08555 0.09022 0.09527 0.09574 0.09879 0.10421 0.11588 0.12206 0.12964 0.13081 0.13644 0.14175 0.14345 0.15217 0.15705 0.15971 0.16035 0.16876 0.17146 0.17761 0.18153 0.18571 0.19575 0.19897 0.21459 0.21745 0.22300 0.23008 0.23235 0.23562 0.24353 0.24889 0.25358 0.25552 0.26831 0.27889 0.28463 0.29140 0.29403 0.29913 0.30374 0.31009 0.31439 0.32635 0.33121 0.33252 0.33798 0.34029 0.34160 0.35308 0.35389 0.36254 0.36386 0.37170 0.37410 0.37493 0.38570 0.39064 0.39807 0.40025 0.40168 0.40500 0.40858 0.41377 0.42267 0.42729 0.43147 0.43397 0.44220 0.44700 0.46288 0.47332 0.47885 0.48447 0.49220 0.50065 0.51233 0.51603 0.52105 0.54895 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1.00153 1.08771 0.98041 0.13248 0.35920 0.08641 1.15986 0.83029 0.89317 0.76192 0.92034 0.88014 1.09452 0.04656 0.26540 0.23238 1.17430 0.81404 0.75437 0.35803 0.82339 0.86829 0.90852 -0.08928 0.19163 -0.07492 1.17435 0.81392 0.75474 0.42678 0.91016 0.84676 0.84827 -0.18652 -0.02428 0.03721 1.17431 0.81430 0.73584 0.63378 0.93691 0.93445 0.76636 0.14878 0.13769 0.06639 1.17431 0.81395 0.74461 0.60281 0.90321 0.86912 0.86209 0.12283 0.24432 0.23874 1.17435 0.81414 0.75596 0.54339 0.86536 0.82462 0.91865 0.15035 0.23041 0.17125 1.17446 0.81398 0.77654 0.30064 0.79860 0.86107 0.87257 -0.09072 0.05180 0.04930 1.17437 0.81428 0.77650 0.41624 0.91951 0.85114 0.81257 0.15221 0.21409 0.12546 1.17435 0.81404 0.74713 0.55455 0.93224 0.84472 0.84687 0.18882 0.14198 0.16367 1.17424 0.81439 0.72676 0.68015 0.91730 0.88079 0.91312 0.19876 0.15355 0.19261 1.17431 0.81415 0.74539 0.54323 0.93330 0.85235 0.85459 0.08220 0.17567 0.19466 1.17441 0.81409 0.75297 0.53812 0.91125 0.84690 0.84630 -0.03223 0.19005 0.19340 1.17437 0.81409 0.74224 0.68294 0.76512 0.92159 0.91537 0.06043 0.16185 0.17678 1.17438 0.81395 0.75513 0.41274 0.88909 0.79093 0.90819 -0.12914 0.15431 -0.19896 1.17439 0.81407 0.75071 0.55184 0.90297 0.78785 0.92232 0.07142 0.23598 0.21383 1.17439 0.81402 0.75216 0.56444 0.93091 0.77763 0.90270 0.15191 0.20307 0.11020 1.17442 0.81415 0.75573 0.51808 0.91631 0.77652 0.90987 0.12542 0.20668 0.02627 1.17442 0.81414 0.75611 0.51929 0.89913 0.77636 0.92650 -0.02692 0.22188 0.15794 1.17443 0.81417 0.75598 0.52909 0.91765 0.78057 0.90296 0.11410 0.23001 0.02017 0.51546 0.25504 0.51429 0.27002 0.51044 0.21646 0.51495 0.22063 0.51282 0.23267 0.51679 0.24839 0.50899 0.26265 0.50891 0.27342 0.50884 0.24439 0.51673 0.22921 0.51624 0.25910 0.51377 0.26521 0.51069 0.26594 0.51625 0.25547 0.51294 0.22661 0.51609 0.25675 0.51583 0.25622 0.51578 0.25465 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 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.284838 -0.185518 -0.084580 0.271638 0.398608 -0.348811 -0.575994 -0.448481 0.391762 -0.256384 -0.408373 -0.651674 -0.369833 -0.235254 -0.414764 0.429384 -0.425371 -0.381440 -0.223450 -0.218840 -0.239131 0.229495 0.215689 0.273093 0.264420 0.254506 0.234817 0.228365 0.217668 0.246776 0.254052 0.224659 0.221025 0.223372 0.228280 0.260457 0.227161 0.227941 0.229569 0.00000 5.75086132e-01 4.23678288e-01 2.01161534e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4617 1.0769 5.1130 5.4258 -108.3734 -124.3087 -123.6298 0.8732 -19.3995 1.8146 10.3972 -5.5380 -4.8592 0.8732 -19.3995 1.8146 17.8228 30.0918 22.0117 -20.2616 -26.7466 113.5527 57.3381 20.5171 16.1805 32.7378 -10320.6205 -906.0671 -1420.2351 -256.8606 -300.0371 -108.5046 -168.9375 -36.8907 -194.7368 -2097.7543 -2225.2931 -369.4638 -55.2821 7.6718 -124.8160 0 -880.2511828 5.16E-9 3.018E-5 7.7300861,-4.1173977,-3.6126884,0.6491915,-14.4230165,1.3491068 C01 [X(C18H18N2O1)] 0.5750861 0.4236783 2.0116153 @ -0.000001612 -0.000027416 -0.000022194 0.000091279 0.000038312 -0.000003192 0.000040465 0.000012565 0.000032062 -0.000050828 -0.000017304 0.000045373 -0.000029856 0.000063898 0.000031116 -0.000017421 -0.000013243 0.000023819 0.000060004 -0.000014276 0.000000457 -0.000016634 -0.000008298 -0.000043590 -0.000042183 -0.000013635 0.000006350 -0.000053829 -0.000025089 -0.000040767 -0.000010965 -0.000039968 -0.000054967 -0.000007598 -0.000000827 -0.000011106 -0.000022081 0.000000026 0.000026092 0.000041696 0.000008882 0.000008016 0.000020684 0.000025210 -0.000018835 0.000062897 0.000032367 0.000102827 -0.000093622 0.000015882 -0.000034899 0.000020298 -0.000060492 -0.000091716 0.000025256 -0.000025484 -0.000062065 -0.000064929 0.000028705 -0.000011669 0.000038955 -0.000001287 0.000065331 0.000004256 0.000006552 0.000003533 0.000003773 -0.000005931 -0.000010314 -0.000008093 0.000005221 -0.000004238 0.000000532 0.000009484 0.000001127 0.000000105 0.000003209 0.000002452 -0.000000429 -0.000007285 0.000018243 -0.000004244 -0.000007866 0.000007521 0.000007863 0.000000779 0.000006078 -0.000005027 -0.000002281 -0.000004083 0.000004421 0.000012382 -0.000011342 -0.000004412 -0.000004392 0.000002349 -0.000022392 -0.000009733 0.000017352 0.000006487 -0.000009554 0.000009152 0.000016681 0.000005042 0.000004084 0.000008082 0.000020301 0.000010578 -0.000004191 0.000002976 0.000008874 0.000007488 -0.000000940 0.000000357 -0.000000875 0.000003509 -0.000008166 260.2053999999998 AuxInfo=1/0/N:12,6,21,19,20,14,17,18,11,13,7,8,15,10,16,5,9,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:39ONN2C3C3CC3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s3s4;s1s7;s2s3;s5;s6;s9;s11s13;s1;s15;s16;s16;s17;s18;s19s20;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000178665 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:12,6,21,19,20,14,17,18,11,13,7,8,15,10,16,5,9,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:39ONN2C3C3CC3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s3s4;s1s7;s2s3;s5;s6;s9;s11s13;s1;s15;s16;s16;s17;s18;s19s20;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24577.inp" -scrdir="/scratch/" chk=000178665-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 000178665 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000050 0.106848 0.027694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.086610e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1471.7550047421 246 576 246 74 74 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 0 260.2053999999998 AuxInfo=1/0/N:12,6,21,19,20,14,17,18,11,13,7,8,15,10,16,5,9,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:39ONN2C3C3CC3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s3s4;s1s7;s2s3;s5;s6;s9;s11s13;s1;s15;s16;s16;s17;s18;s19s20;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.066668 0.000000 6.710058 2.276775 0.000000 4.863352 1.414436 2.315467 0.000000 3.695300 2.571241 3.754308 1.475169 0.000000 6.540957 1.478834 3.682030 2.599402 3.191686 0.000000 2.376592 3.718265 4.479429 2.490463 1.415903 4.357059 0.000000 5.382387 2.234655 1.399579 1.405075 2.604700 3.677502 3.182637 0.000000 1.403685 4.952960 5.872191 3.797760 2.460673 5.361743 1.415124 4.552936 0.000000 7.007236 1.394453 1.347975 2.254891 3.686106 2.541966 4.670892 2.177518 6.016057 0.000000 4.225692 3.198563 4.773324 2.541346 1.426827 3.352702 2.446377 3.768391 2.825706 4.466954 0.000000 6.253087 2.512972 4.467431 3.281898 3.593236 1.542535 4.369135 4.353771 5.260034 3.465529 3.923346 0.000000 2.497431 5.308950 6.574230 4.331847 2.857521 5.459842 2.458871 5.311629 1.417338 6.525843 2.459853 5.486655 0.000000 3.756673 4.565305 6.091073 3.821511 2.455994 4.571349 2.813975 4.972087 2.435972 5.849709 1.407895 4.880077 1.414627 0.000000 1.472997 7.376647 8.138765 6.206923 4.919628 7.719972 3.728127 6.794411 2.461193 8.393844 5.142221 7.391707 2.894647 4.307666 0.000000 2.427351 8.477826 8.989689 7.269164 6.118678 8.912592 4.794806 7.666564 3.738598 9.375538 6.531361 8.480080 4.389064 5.794707 1.516138 0.000000 3.692858 9.687575 10.320229 8.540294 7.342174 9.996392 6.057195 9.013223 4.921098 10.639159 7.639968 9.447484 5.360093 6.769146 2.534507 1.416694 0.000000 2.820960 8.546049 8.694593 7.267674 6.317350 9.183820 4.928945 7.404094 4.185959 9.264096 6.972126 8.809967 5.127560 6.462252 2.554186 1.416251 2.444746 0.000000 4.839106 10.810881 11.265454 9.639010 8.528389 11.189390 7.185065 9.983436 6.158071 11.675342 8.936349 10.593905 6.714644 8.127822 3.838270 2.456706 1.413106 2.826940 0.000000 4.207594 9.796915 9.794029 8.528164 7.660571 10.465316 6.259562 8.555157 5.584985 10.433445 8.370197 10.023882 6.528659 7.872358 3.848710 2.452425 2.820339 1.412677 2.444726 0.000000 5.048750 10.863413 11.030702 9.636935 8.670953 11.405455 7.274853 9.782612 6.439011 11.585145 9.261674 10.859220 7.217725 8.614640 4.354897 2.839652 2.448678 2.452560 1.413869 1.414454 0.000000 6.409243 2.120044 4.365199 2.887111 3.059833 1.102621 4.325602 4.136081 5.118723 3.338616 2.742498 2.181845 4.939425 3.865084 7.457237 8.762942 9.809103 9.161284 11.073304 10.499934 11.389602 0.000000 7.635954 2.087685 3.941116 3.436384 4.220097 1.104925 5.419400 4.286120 6.455872 2.626097 4.322966 2.187890 6.523506 5.557087 8.823955 10.011444 11.097197 10.255215 12.282768 11.523185 12.481000 1.777391 0.000000 2.552104 3.940285 4.237234 2.709246 2.185671 4.756485 1.094220 2.985421 2.165132 4.635541 3.446420 4.641476 3.439535 3.907829 4.022318 4.786766 6.090106 4.645934 7.065056 5.861229 6.970706 4.955351 5.762895 0.000000 5.112401 3.297463 2.173708 2.238956 3.015116 4.711972 3.207293 1.088079 4.477030 3.212329 4.220165 5.303086 5.371322 5.244108 6.504867 7.245815 8.634892 6.827155 9.521863 7.916230 9.206733 5.087074 5.365124 2.837970 0.000000 8.025025 2.180241 2.168210 3.295225 4.676109 2.833626 5.696693 3.236837 7.022734 1.088249 5.330482 3.730430 7.474930 6.719575 9.403879 10.391052 11.629385 10.294853 12.665983 11.448400 12.586261 3.708572 2.477507 5.660124 4.232984 0.000000 5.318864 3.026516 4.752959 2.779458 2.191160 3.010674 3.441511 3.993202 3.919092 4.256571 1.094875 3.924743 3.445356 2.170345 6.211248 7.616027 8.711176 8.051473 10.018839 9.448732 10.351698 2.197194 3.799198 4.359419 4.595232 4.984918 0.000000 6.667957 2.774067 4.266566 3.591122 4.174109 2.193425 4.800010 4.371486 5.820527 3.322311 4.774427 1.104048 6.258914 5.782925 7.890879 8.842692 9.826892 9.038482 10.881876 10.169264 11.041425 3.102666 2.549254 4.826184 5.310956 3.449479 4.830423 0.000000 6.948773 3.459068 5.491882 4.296293 4.455799 2.183186 5.232079 5.423622 5.948390 4.392386 4.516041 1.105078 5.988267 5.313978 7.960526 9.086637 9.948265 9.541735 11.124838 10.757132 11.498903 2.519131 2.518039 5.594711 6.382092 4.491091 4.410821 1.792262 0.000000 5.227148 2.809348 4.678672 3.082869 3.003041 2.193302 3.530173 4.241573 4.295008 3.924329 3.404966 1.103333 4.580979 4.174958 6.330203 7.407404 8.351025 7.787143 9.503745 9.006543 9.802256 2.533835 3.107250 3.843977 5.047356 4.430011 3.696075 1.790010 1.788854 0.000000 2.796246 6.381161 7.662338 5.425221 3.950790 6.445940 3.458402 6.385454 2.197620 7.614469 3.443413 6.397840 1.093414 2.174789 2.597753 4.097979 4.857047 5.060740 6.249559 6.408028 6.917768 5.861579 7.498647 4.351493 6.388332 8.553428 4.336775 7.195265 6.796856 5.462712 0.000000 4.657397 5.279925 6.928390 4.707216 3.447271 5.096731 3.909621 5.887675 3.427521 6.583460 2.169642 5.479255 2.170213 1.095704 4.964999 6.479281 7.326106 7.267936 8.716319 8.666422 9.315283 4.218685 5.984180 5.003496 6.200310 7.375919 2.492969 6.470494 5.741458 4.870934 2.489569 0.000000 2.125909 7.525174 8.557172 6.493967 5.144991 7.655354 4.089175 7.262016 2.773195 8.647193 5.189330 7.200024 2.865207 4.223990 1.109270 2.171342 2.671988 3.430369 4.070528 4.600874 4.860940 7.332558 8.754258 4.508900 7.121399 9.603566 6.223085 7.764391 7.629528 6.118268 2.369872 4.752308 0.000000 2.110871 7.621877 8.363109 6.407607 5.069295 8.009402 4.028363 6.981615 2.711052 8.649791 5.101818 7.873928 2.794268 4.141206 1.111821 2.173464 3.075037 3.060534 4.329469 4.319152 4.835784 7.635466 9.099636 4.471751 6.640230 9.682897 6.113346 8.456802 8.446843 6.858719 2.318373 4.665498 1.799353 0.000000 4.046406 9.865767 10.721342 8.794566 7.508921 10.024570 6.327972 9.418153 5.082808 10.917356 7.627275 9.441768 5.260812 6.625647 2.736144 2.181750 1.097548 3.440660 2.176209 3.917821 3.440687 9.750767 11.121735 6.516232 9.139652 11.881389 8.662512 9.906669 9.833580 8.341118 4.598926 7.050533 2.448308 3.199136 0.000000 2.488575 7.755803 7.737346 6.437199 5.599824 8.518534 4.230036 6.451747 3.717971 8.388498 6.377051 8.259775 4.817706 6.043581 2.754574 2.170576 3.432487 1.094204 3.921003 2.183954 3.447338 8.544360 9.565178 3.846938 5.810503 9.432027 7.429783 8.454178 9.074758 7.292757 4.961271 6.930344 3.757184 3.163946 4.339574 0.000000 5.802890 11.750648 12.289518 10.615087 9.470555 12.051109 8.152642 11.013427 7.076840 12.652902 9.808125 11.394214 7.524497 8.928356 4.710155 3.447070 2.176999 3.922644 1.095725 3.439579 2.180268 11.908204 13.143697 8.071397 10.583107 13.628224 10.880154 11.697287 11.857822 10.296455 6.965606 9.443423 4.763181 5.163353 2.501582 5.016661 0.000000 4.851568 10.048873 9.797215 8.766108 8.047017 10.835648 6.661535 8.617435 6.176260 10.551462 8.878316 10.439823 7.229994 8.514115 4.727115 3.442924 3.916148 2.175130 3.438542 1.095838 2.179214 10.948669 11.860541 6.124623 7.890279 11.557925 9.934629 10.498174 11.241200 9.471291 7.219215 9.363830 5.557449 5.149620 5.013603 2.513973 4.346664 0.000000 6.112282 11.836921 11.905255 10.612003 9.698104 12.406606 8.293190 10.688434 7.508229 12.505125 10.330689 11.830917 8.311155 9.705737 5.450557 3.935387 3.442359 3.445546 2.180851 2.182105 1.095736 12.427685 13.472258 7.924609 10.075202 13.496867 11.420593 11.961326 12.477182 10.783500 8.009731 10.410176 5.936324 5.907694 4.345812 4.354263 2.513825 2.513006 0.000000 C18H18N2O 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 0 260.2053999999998 AuxInfo=1/0/N:12,6,21,19,20,14,17,18,11,13,7,8,15,10,16,5,9,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:39ONN2C3C3CC3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s3s4;s1s7;s2s3;s5;s6;s9;s11s13;s1;s15;s16;s16;s17;s18;s19s20;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s14;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7038738 0.1137409 0.1057226 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= 13203 NPrTT= 67656 LenC2= 10880 LenP2D= 34389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.962557770892 -880.035729744219 -0.073171973326 -880.189621195505 -0.153891451287 -879.715377338628 0.474243856877 -880.197723479327 -0.482346140700 -880.250372965226 -0.052649485899 -880.250959960141 -0.000586994915 -880.251031255947 -0.000071295807 -880.251035689175 -0.000004433228 -880.251176538851 -0.000140849676 -880.251176541502 -0.000000002652 -880.251176886786 -0.000000345284 -880.251177004649 -0.000000117863 -880.251177023416 -0.000000018767 -880.251177024292 -0.000000000876 -880.251177024370 -0.000000000078 -880.251177024380 -0.000000000010 -880.251177024 17 8.758246683614e+02 -4.990139234219e+03 1.762308384091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063871. 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= 30381 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= 1.27D-14 1.00D-09 XBig12= 5.29D+02 1.07D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.08D+02 1.53D+00. 117 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 6.75D-01 7.98D-02. 117 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 3.58D-04 1.52D-03. 78 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 4.76D-08 2.08D-05. 9 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 3.83D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.33D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 558 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.767 11.268 216.383 -7.970 -4.736 121.565 494.239 23.511 456.594 -24.465 -10.183 196.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3123.300S 2017-09-13T10:05:38.000+02:00 -18.79725 -14.05607 -13.97971 -9.97099 -9.96559 -9.95274 -9.94405 -9.93550 -9.92994 -9.92223 -9.91625 -9.91287 -9.91163 -9.91074 -9.90918 -9.90877 -9.90849 -9.90767 -9.90707 -9.90584 -9.89881 -0.97439 -0.93170 -0.81093 -0.78791 -0.77952 -0.71914 -0.71107 -0.69243 -0.67864 -0.67434 -0.65464 -0.62670 -0.59213 -0.56990 -0.55815 -0.54710 -0.53277 -0.53035 -0.50569 -0.48488 -0.46837 -0.45865 -0.44500 -0.43206 -0.43094 -0.41853 -0.40834 -0.40681 -0.39270 -0.38868 -0.38704 -0.38174 -0.37513 -0.37211 -0.36077 -0.34857 -0.34720 -0.33763 -0.33291 -0.32915 -0.32166 -0.31666 -0.30906 -0.30474 -0.28698 -0.28488 -0.24714 -0.23095 -0.22915 -0.22460 -0.20630 -0.20172 -0.19060 -0.05508 -0.04384 -0.04144 -0.03676 -0.00393 0.02706 0.04902 0.07360 0.08258 0.08555 0.09022 0.09527 0.09574 0.09879 0.10422 0.11587 0.12205 0.12965 0.13081 0.13643 0.14175 0.14344 0.15217 0.15705 0.15972 0.16035 0.16877 0.17146 0.17762 0.18155 0.18570 0.19577 0.19898 0.21460 0.21746 0.22301 0.23007 0.23236 0.23566 0.24353 0.24893 0.25358 0.25553 0.26831 0.27890 0.28465 0.29141 0.29404 0.29915 0.30377 0.31008 0.31439 0.32635 0.33121 0.33253 0.33798 0.34029 0.34159 0.35306 0.35388 0.36254 0.36386 0.37172 0.37410 0.37495 0.38569 0.39059 0.39805 0.40024 0.40169 0.40501 0.40859 0.41377 0.42266 0.42729 0.43146 0.43396 0.44220 0.44698 0.46288 0.47331 0.47885 0.48447 0.49219 0.50062 0.51235 0.51602 0.52102 0.54895 0.55520 0.55870 0.59313 0.59664 0.60465 0.61160 0.62402 0.62744 0.63600 0.64501 0.65224 0.65852 0.66551 0.70887 0.71828 0.72605 0.75010 0.76175 0.78454 0.80953 0.82750 0.85342 0.87471 0.88867 0.90337 0.90756 0.91109 0.91691 0.92175 0.94456 0.96149 0.96792 0.98511 0.99630 1.01429 1.01854 1.04059 1.04336 1.06355 1.07369 1.07640 1.08354 1.11350 1.11579 1.12441 1.13975 1.15947 1.17407 1.19088 1.21854 1.23749 1.24442 1.26924 1.29439 1.31211 1.33314 1.37978 1.45377 1.47493 1.49130 1.50557 1.80669 22.29034 22.33168 22.46840 22.49629 22.51631 22.51857 22.54325 22.55210 22.59701 22.60944 22.62212 22.64197 22.65733 22.67620 22.69156 22.71632 22.77243 22.77994 31.48391 31.53880 41.56361 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 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.284881 -0.185399 -0.084568 0.271438 0.398753 -0.348774 -0.576232 -0.448548 0.391747 -0.256417 -0.408298 -0.651707 -0.369701 -0.235384 -0.414528 0.429326 -0.425278 -0.381453 -0.223519 -0.218844 -0.239057 0.229484 0.215668 0.273199 0.264481 0.254511 0.234790 0.228374 0.217671 0.246793 0.254011 0.224723 0.220971 0.223295 0.228235 0.260465 0.227195 0.227935 0.229521 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C C C C C C C C C -0.284881 -0.185399 -0.084568 0.271438 0.398753 0.096378 -0.303033 -0.184066 0.391747 -0.001906 -0.173508 0.041132 -0.115690 -0.010661 0.029739 0.429326 -0.197043 -0.120989 0.003676 0.009091 -0.009536 0.00000 -5.18811701e-01 -1.98231680e+00 5.98680318e-01 3.03767474e+02 1.12675891e+01 2.16382901e+02 -7.96967132e+00 -4.73562772e+00 1.21564980e+02 -0.0009 -0.0008 -0.0004 2.6670 4.1457 7.7438 17.0572 20.7409 44.0356 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 17.0482 20.7205 44.0317 44.7902 54.0798 81.3104 108.4010 115.8512 137.8192 184.9443 197.7951 216.9139 227.7105 260.1824 277.4586 324.0814 361.0756 388.3034 401.8884 424.5694 460.8440 466.0126 501.4935 527.9695 597.0547 615.6146 625.0401 650.2606 658.7451 676.7456 680.8548 702.2990 704.0793 743.6499 769.7773 781.9805 792.9257 816.5425 825.6336 839.6908 855.5320 877.1775 891.1474 901.3511 913.7736 959.5481 966.2858 976.0152 978.7873 989.4537 990.2287 996.0767 1012.8591 1027.6738 1043.9078 1074.3423 1086.5231 1091.6696 1101.5329 1111.3728 1172.8212 1174.6466 1186.6673 1190.9119 1202.7925 1210.5778 1217.5409 1227.1294 1243.3446 1286.8800 1293.1877 1315.2454 1339.6289 1344.3548 1357.4811 1359.5472 1383.2731 1389.9865 1394.4414 1419.2091 1438.3221 1441.3235 1459.8422 1467.3086 1473.3674 1480.9477 1486.9921 1492.9501 1542.3218 1580.1900 1596.6921 1618.7831 1620.2353 2936.5519 2992.5834 2997.8679 3022.3631 3073.9524 3092.2816 3105.4598 3114.9718 3128.5279 3131.0868 3142.1077 3153.8328 3157.9712 3162.6066 3170.0716 3170.8716 3222.1452 3228.1633 3.7735 4.3655 5.7817 4.8413 2.8265 3.7012 4.3781 4.0032 3.5687 5.4432 1.7859 2.5881 2.3969 4.0423 2.9933 4.5847 4.1029 3.2396 2.8264 3.7620 3.2460 3.1887 4.0566 6.8780 4.4468 6.4759 6.0143 3.4538 3.7579 4.5112 4.5788 2.1242 2.0607 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