Gaussian 09 GINC-KIMIK2020 CBGUSER 000216072 EM64L-G09RevD.01 23-Nov-2017 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 248.19469999999984 0 1 AuxInfo=1/0/N:18,19,20,16,17,13,14,5,4,9,10,8,15,11,7,6,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCC3C3CC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s2;s6;s3s7;s8;s1s3s9;s11;s11;s1;s13;s14;s15;s15;s16s17;s4;s4;s5;s5;s8;s8;s9;s10;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1519.inp" -scrdir="/scratch/" chk=000216072.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 000216072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 12 15 4 6 8 10 12 5 21 22 7 23 24 7 9 10 11 25 26 12 27 28 13 14 16 29 17 30 18 19 31 20 32 20 33 34 35 36 37 38 39 40 1.3558 1.4881 1.5098 1.4141 1.4875 1.3738 1.3635 1.5536 1.1062 1.1092 1.4991 1.1039 1.1054 1.4382 1.3876 1.3814 1.5106 1.1144 1.1184 1.4208 1.0814 1.0943 1.4018 1.4031 1.3983 1.0881 1.3966 1.0909 1.5216 1.5181 1.1115 1.398 1.0888 1.3993 1.089 1.0949 1.0976 1.0983 1.0946 1.1006 1.0969 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 6 10 2 2 2 5 5 21 4 4 4 7 7 23 2 2 7 5 5 6 2 2 2 11 11 25 6 6 12 3 3 7 8 8 13 1 1 3 11 11 16 11 11 17 1 1 1 18 18 19 13 13 20 14 14 20 15 15 15 34 34 35 15 15 15 37 37 38 16 16 17 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 15 6 8 8 12 5 21 22 21 22 22 7 23 24 23 24 24 7 9 9 6 10 10 11 25 26 25 26 26 12 27 27 7 28 28 13 14 14 3 9 9 16 29 29 17 30 30 18 19 31 19 31 31 20 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 40 40 119.5735 108.2862 116.8016 119.0287 117.4104 106.1453 112.0982 107.2538 111.7384 111.8346 107.7303 104.1052 111.6757 111.0787 111.823 111.3329 106.9141 110.6089 128.8187 120.4253 109.8132 130.7441 119.4426 110.4234 111.6823 108.0339 111.161 109.0824 106.2934 115.5281 124.199 120.2595 121.7516 115.5008 122.7466 119.9447 120.2198 119.8244 119.8771 114.6903 125.4259 119.9263 120.4004 119.6732 119.9973 119.5975 120.4032 101.1116 108.1457 108.0542 113.947 112.3568 112.37 120.2158 119.7985 119.9857 120.166 119.863 119.9709 111.2622 111.1456 111.3906 108.2398 107.948 106.6622 111.6712 110.7828 111.5819 107.5907 107.9724 107.0295 119.8696 120.0898 120.0406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 15 15 12 12 12 6 6 6 8 8 8 4 4 8 8 4 4 4 6 6 6 12 12 10 10 2 2 2 21 21 21 22 22 22 4 4 23 23 24 24 2 2 9 9 2 2 7 7 5 5 6 6 2 2 25 25 26 26 6 6 27 27 8 8 14 14 8 8 13 13 11 11 29 29 11 11 30 30 1 1 1 19 19 19 31 31 31 1 1 1 18 18 18 31 31 31 13 13 32 32 14 14 33 33 1 1 1 1 1 2 2 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 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 12 12 15 15 15 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 10 10 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 3 9 18 19 31 5 21 22 5 21 22 7 9 7 9 11 25 26 11 25 26 7 28 1 9 7 23 24 7 23 24 7 23 24 6 10 6 10 6 10 5 10 5 10 12 27 12 27 3 28 3 28 13 14 13 14 13 14 1 3 1 3 16 29 16 29 17 30 17 30 20 32 20 32 20 33 20 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 17 40 17 40 16 40 16 40 -2.1582 178.7354 160.5609 -79.4614 42.414 10.2926 -111.9623 129.9857 147.9813 25.7264 -92.3255 -9.875 174.5888 -146.4687 37.9951 57.8284 -66.4061 177.045 -169.1414 66.6241 -49.9248 -0.0301 179.6102 -178.9794 0.0242 -6.8331 -127.6526 113.0907 115.6501 -5.1694 -124.4261 -123.4895 115.691 -3.5657 1.218 -178.9129 121.9388 -58.192 -118.5338 61.3353 5.3915 -174.4947 -178.6411 1.4728 173.7314 -4.937 -1.4224 179.9093 179.4419 -0.1721 -0.6995 179.6865 -126.8624 54.3537 -2.329 178.8871 114.5587 -64.2251 179.7614 0.7124 -1.5137 179.4372 -178.5369 1.3071 0.2518 -179.9041 178.7226 -1.7874 -0.0628 179.4273 -0.2345 179.7911 179.9203 -0.0541 -0.1447 179.9499 -179.6306 0.464 178.3826 -60.9129 57.8821 62.6289 -176.6667 -57.8717 -66.6384 54.066 172.861 -169.8825 70.2072 -48.9356 -58.3233 -178.2336 62.6236 70.9374 -48.9729 -168.1157 0.0273 -179.9944 -179.9983 -0.0201 0.1627 -179.8156 -179.932 0.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 10895 LenP2D= 34573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.62D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00255 0.00450 0.00499 0.00517 0.00803 0.00946 0.01251 0.01424 0.01487 0.01762 0.01998 0.02059 0.02084 0.02088 0.02092 0.02104 0.02107 0.02112 0.02114 0.02118 0.02177 0.02313 0.02592 0.03795 0.03991 0.04158 0.04266 0.04734 0.05337 0.05620 0.05683 0.05730 0.05736 0.05810 0.06044 0.06430 0.08008 0.08070 0.08098 0.08186 0.10227 0.10486 0.13328 0.15417 0.15968 0.15972 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16016 0.16032 0.16094 0.16250 0.18764 0.19610 0.21356 0.21968 0.21987 0.22015 0.22624 0.23132 0.23510 0.23772 0.24287 0.24551 0.24862 0.26067 0.26504 0.29433 0.30372 0.30717 0.31420 0.31646 0.31863 0.32075 0.32185 0.32651 0.32758 0.32947 0.33112 0.33293 0.33656 0.33752 0.33939 0.33979 0.34243 0.34317 0.34351 0.34369 0.34704 0.34943 0.34981 0.35033 0.35130 0.35378 0.36120 0.37250 0.39614 0.41313 0.41657 0.41681 0.44159 0.45289 0.45792 0.45870 0.46644 0.47937 0.49250 0.52008 0.54646 RFO step: Lambda=-3.60393496D-08. 1 2 0.00080101 0.00000033 0.00000037 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.63249 2.83706 2.81812 2.63855 2.76477 2.60506 2.56502 2.94929 2.10334 2.08503 2.87984 2.08509 2.09224 2.71093 2.65995 2.63310 2.89036 2.10560 2.09053 2.68998 2.06354 2.07131 2.67530 2.67853 2.67212 2.07423 2.66840 2.07193 2.89378 2.90304 2.08892 2.67121 2.07090 2.67450 2.07113 2.08878 2.08549 2.08754 2.09034 2.08323 2.08798 2.07067 2.06008 1.91659 2.09448 2.17751 2.04448 1.81771 1.91474 1.93159 1.93934 1.97434 1.88566 1.79392 1.95159 1.92754 1.98261 1.93119 1.87719 1.92016 2.26978 2.09319 1.89905 2.31079 2.07228 1.97816 1.93318 1.88045 1.90325 1.90479 1.86003 2.02863 2.17193 2.08258 2.14325 2.01809 2.12185 2.09954 2.10584 2.07723 2.08652 2.01201 2.18452 2.10536 2.08781 2.09002 2.10294 2.07594 2.10429 1.82922 1.90891 1.87361 1.98477 1.94738 1.91474 2.09556 2.09252 2.09510 2.09817 2.09186 2.09316 1.92011 1.93298 1.93076 1.89504 1.89288 1.89109 1.92157 1.92530 1.92717 1.89102 1.89188 1.90617 2.08709 2.09785 2.09824 -0.01942 3.13925 2.73397 -1.41511 0.66128 0.35391 -1.72316 2.48087 3.06289 0.98582 -1.09333 -0.20906 2.94410 -2.89291 0.26025 1.15679 -0.98889 -3.01702 -2.48558 1.65192 -0.37621 0.00255 -3.14080 -3.12698 -0.00427 -0.34874 -2.48161 1.71188 1.71150 -0.42138 -2.51108 -2.44715 1.70315 -0.38654 0.24244 -2.95076 2.35422 -0.83898 -1.81560 1.27439 -0.03296 -3.13110 3.09842 0.00028 3.12735 -0.02436 -0.00170 3.12978 -3.08656 0.05689 -0.00068 -3.14041 -2.47521 0.70305 -0.31311 2.86515 1.71240 -1.39253 3.12730 0.00388 -0.00473 -3.12815 -3.09693 0.04592 0.00859 -3.13174 3.10040 -0.04705 -0.00498 3.13075 -0.00598 3.14135 3.13435 -0.00149 -0.00124 -3.14020 -3.13688 0.00734 -3.12098 -1.02588 1.07121 1.07829 -3.10980 -1.01270 -1.09878 0.99631 3.09341 -3.09489 1.10213 -1.00649 -1.05691 3.14011 1.03150 1.13757 -0.94859 -3.05721 -0.00034 -3.13839 3.13550 -0.00255 0.00392 -3.14121 -3.14030 -0.00225 0.00009 -0.00003 0.00002 0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00000 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 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00029 -0.00025 0.00027 -0.00090 -0.00082 -0.00076 -0.00068 -0.00090 -0.00082 -0.00002 0.00003 0.00014 0.00018 0.00011 0.00008 0.00004 0.00001 -0.00008 -0.00002 0.00000 0.00005 -0.00005 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00008 -0.00008 0.00024 0.00025 0.00021 0.00025 0.00026 0.00022 0.00028 0.00029 0.00025 -0.00035 -0.00030 -0.00024 -0.00035 -0.00031 -0.00025 -0.00041 -0.00036 -0.00031 0.00003 0.00007 0.00000 0.00004 0.00001 -0.00004 0.00001 -0.00003 0.00028 -0.00012 0.00002 0.00003 0.00006 -0.00001 -0.00005 0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 -0.00002 0.00008 0.00002 -0.00004 -0.00002 0.00003 -0.00007 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00025 -0.00003 0.00001 -0.00001 0.00005 -0.00007 -0.00005 0.00004 0.00003 -0.00002 -0.00003 0.00002 0.00003 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00006 0.00013 -0.00003 0.00002 -0.00008 -0.00012 -0.00005 -0.00008 0.00012 -0.00004 0.00010 -0.00007 -0.00004 0.00003 0.00001 0.00002 -0.00007 0.00005 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00009 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00008 0.00000 0.00004 -0.00004 -0.00003 -0.00005 0.00008 -0.00002 0.00001 -0.00009 0.00005 -0.00004 -0.00001 0.00002 0.00000 0.00046 0.00051 -0.00003 -0.00006 -0.00003 0.00008 0.00012 0.00009 0.00049 0.00053 0.00050 -0.00007 -0.00024 -0.00058 -0.00076 -0.00049 -0.00066 -0.00057 0.00000 -0.00017 -0.00008 0.00027 -0.00017 -0.00011 -0.00016 -0.00007 -0.00008 -0.00012 -0.00004 -0.00005 -0.00009 0.00000 -0.00001 -0.00005 0.00003 0.00008 0.00000 0.00005 0.00004 0.00009 0.00002 -0.00002 0.00017 0.00013 0.00015 0.00002 -0.00004 -0.00017 -0.00031 0.00015 -0.00025 0.00021 -0.00058 -0.00055 -0.00036 -0.00033 -0.00054 -0.00050 0.00001 0.00005 0.00013 0.00018 0.00006 0.00003 0.00002 -0.00001 -0.00003 0.00004 0.00001 0.00008 -0.00005 -0.00003 -0.00002 0.00000 -0.00002 -0.00003 -0.00009 -0.00009 0.00044 0.00043 0.00039 0.00046 0.00046 0.00042 0.00053 0.00053 0.00049 -0.00063 -0.00057 -0.00052 -0.00065 -0.00058 -0.00053 -0.00073 -0.00066 -0.00061 0.00004 0.00006 0.00002 0.00005 -0.00001 -0.00003 0.00000 -0.00002 2.63277 2.83693 2.81814 2.63858 2.76483 2.60505 2.56497 2.94932 2.10332 2.08501 2.87981 2.08506 2.09226 2.71091 2.66003 2.63313 2.89032 2.10559 2.09056 2.68992 2.06352 2.07132 2.67531 2.67852 2.67214 2.07422 2.66840 2.07193 2.89378 2.90304 2.08892 2.67121 2.07090 2.67450 2.07114 2.08878 2.08552 2.08755 2.09033 2.08325 2.08798 2.07066 2.06006 1.91657 2.09473 2.17748 2.04450 1.81770 1.91479 1.93152 1.93929 1.97438 1.88570 1.79390 1.95156 1.92755 1.98264 1.93115 1.87722 1.92015 2.26979 2.09319 1.89908 2.31075 2.07229 1.97822 1.93331 1.88042 1.90327 1.90471 1.85992 2.02859 2.17185 2.08270 2.14322 2.01819 2.12178 2.09951 2.10587 2.07724 2.08653 2.01193 2.18458 2.10535 2.08784 2.08999 2.10293 2.07594 2.10430 1.82923 1.90890 1.87371 1.98475 1.94734 1.91472 2.09557 2.09250 2.09510 2.09818 2.09185 2.09315 1.92019 1.93297 1.93080 1.89500 1.89285 1.89103 1.92166 1.92528 1.92718 1.89093 1.89192 1.90613 2.08708 2.09787 2.09824 -0.01896 3.13975 2.73394 -1.41517 0.66125 0.35399 -1.72304 2.48096 3.06339 0.98635 -1.09283 -0.20913 2.94386 -2.89349 0.25949 1.15630 -0.98955 -3.01759 -2.48559 1.65176 -0.37629 0.00282 -3.14097 -3.12709 -0.00444 -0.34880 -2.48169 1.71176 1.71145 -0.42144 -2.51116 -2.44716 1.70314 -0.38659 0.24247 -2.95068 2.35422 -0.83893 -1.81556 1.27447 -0.03294 -3.13111 3.09859 0.00041 3.12750 -0.02434 -0.00174 3.12961 -3.08686 0.05705 -0.00093 -3.14021 -2.47580 0.70250 -0.31347 2.86483 1.71186 -1.39303 3.12731 0.00393 -0.00459 -3.12796 -3.09687 0.04595 0.00862 -3.13175 3.10038 -0.04701 -0.00497 3.13083 -0.00603 3.14132 3.13434 -0.00150 -0.00126 -3.14023 -3.13696 0.00725 -3.12054 -1.02545 1.07161 1.07875 -3.10934 -1.01228 -1.09825 0.99684 3.09390 -3.09553 1.10156 -1.00701 -1.05756 3.13953 1.03096 1.13684 -0.94925 -3.05782 -0.00030 -3.13833 3.13552 -0.00251 0.00392 -3.14124 -3.14030 -0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000009 0.004457 0.000801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.323980e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 12 15 4 6 8 10 12 5 21 22 7 23 24 7 9 10 11 25 26 12 27 28 13 14 16 29 17 30 18 19 31 20 32 20 33 34 35 36 37 38 39 40 1.3931 1.5013 1.4913 1.3963 1.4631 1.3785 1.3574 1.5607 1.113 1.1034 1.5239 1.1034 1.1072 1.4346 1.4076 1.3934 1.5295 1.1142 1.1063 1.4235 1.092 1.0961 1.4157 1.4174 1.414 1.0976 1.4121 1.0964 1.5313 1.5362 1.1054 1.4135 1.0959 1.4153 1.096 1.1053 1.1036 1.1047 1.1062 1.1024 1.1049 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 4 4 6 10 2 2 2 5 5 21 4 4 4 7 7 23 2 2 7 5 5 6 2 2 2 11 11 25 6 6 12 3 3 7 8 8 13 1 1 3 11 11 16 11 11 17 1 1 1 18 18 19 13 13 20 14 14 20 15 15 15 34 34 35 15 15 15 37 37 38 16 16 17 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 15 6 8 8 12 5 21 22 21 22 22 7 23 24 23 24 24 7 9 9 6 10 10 11 25 26 25 26 26 12 27 27 7 28 28 13 14 14 3 9 9 16 29 29 17 30 30 18 19 31 19 31 31 20 32 32 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 40 40 118.034 109.8126 120.0049 124.762 117.1403 104.1472 109.7067 110.6719 111.116 113.1215 108.0406 102.784 111.818 110.4398 113.595 110.649 107.5549 110.0169 130.0489 119.931 108.8076 132.3986 118.733 113.3404 110.7629 107.7417 109.0484 109.1362 106.572 116.232 124.4425 119.323 122.7993 115.6278 121.5728 120.295 120.6559 119.0164 119.5485 115.2794 125.164 120.6282 119.6225 119.7493 120.4896 118.9424 120.5671 104.8067 109.3724 107.3501 113.7192 111.5764 109.7062 120.0667 119.8923 120.0402 120.2161 119.8545 119.9292 110.0139 110.7513 110.6243 108.5781 108.4543 108.3512 110.0981 110.3114 110.4186 108.3476 108.3966 109.2157 119.5814 120.198 120.2204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 15 15 12 12 12 6 6 6 8 8 8 4 4 8 8 4 4 4 6 6 6 12 12 10 10 2 2 2 21 21 21 22 22 22 4 4 23 23 24 24 2 2 9 9 2 2 7 7 5 5 6 6 2 2 25 25 26 26 6 6 27 27 8 8 14 14 8 8 13 13 11 11 29 29 11 11 30 30 1 1 1 19 19 19 31 31 31 1 1 1 18 18 18 31 31 31 13 13 32 32 14 14 33 1 1 1 1 1 2 2 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 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 12 12 15 15 15 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 10 10 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 3 9 18 19 31 5 21 22 5 21 22 7 9 7 9 11 25 26 11 25 26 7 28 1 9 7 23 24 7 23 24 7 23 24 6 10 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:18,19,20,16,17,13,14,5,4,9,10,8,15,11,7,6,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCC3C3CC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s2;s6;s3s7;s8;s1s3s9;s11;s11;s1;s13;s14;s15;s15;s16s17;s4;s4;s5;s5;s8;s8;s9;s10;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854545 0.000000 2.353467 4.207687 0.000000 5.946183 1.509758 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13229 0.85935 0.94263 0.90155 0.99812 1.17803 1.27572 0.16595 0.35790 0.45749 1.15933 0.83086 0.82536 0.77954 0.93219 0.98088 1.11858 0.09374 0.15598 0.32784 1.15965 0.83044 0.87498 0.73699 1.13631 0.91360 0.90525 0.29383 -0.05453 0.29153 1.17435 0.81418 0.73373 0.64337 0.90844 0.76660 0.94695 0.12015 0.05721 0.22178 1.17421 0.81419 0.72151 0.66408 0.85018 0.91085 0.93367 0.09181 0.16082 0.23277 1.17442 0.81390 0.77090 0.30423 0.84641 0.93578 0.79417 -0.08385 -0.08427 0.16230 1.17427 0.81393 0.74841 0.39701 0.92298 0.87620 0.83193 -0.09154 -0.10388 0.20657 1.17430 0.81411 0.72853 0.71892 0.88115 0.89697 0.86822 0.09661 0.19181 0.17901 1.17419 0.81410 0.73884 0.51964 0.89223 0.92970 0.86007 0.08250 0.20249 0.26181 1.17436 0.81411 0.75749 0.52896 0.90842 0.90904 0.78837 0.17924 0.21075 0.22633 1.17436 0.81393 0.75714 0.37565 0.90384 0.78911 0.90842 -0.16770 0.15281 -0.19950 1.17441 0.81403 0.78512 0.25188 0.88770 0.83879 0.80675 0.05948 0.03199 0.17624 1.17436 0.81403 0.75256 0.53827 0.92549 0.78816 0.91663 0.08162 0.25141 0.22055 1.17435 0.81400 0.75203 0.54096 0.94043 0.77948 0.91123 0.10727 0.21386 0.13580 1.17449 0.81406 0.75389 0.52261 0.66032 0.95742 0.91381 0.02161 0.08177 0.04562 1.17439 0.81412 0.75613 0.50874 0.93358 0.77712 0.91016 0.07894 0.21312 0.05786 1.17439 0.81412 0.75576 0.51356 0.92384 0.77744 0.92025 -0.03301 0.23211 0.15517 1.17421 0.81427 0.72765 0.68425 0.91995 0.89671 0.91124 0.20607 0.17476 0.20400 1.17420 0.81431 0.72764 0.67602 0.92520 0.93869 0.87114 0.21769 0.24336 0.13282 1.17439 0.81414 0.75559 0.52262 0.94257 0.77911 0.89922 0.12945 0.21209 0.01581 0.51595 0.25887 0.51459 0.24239 0.51279 0.25459 0.51229 0.25223 0.51223 0.26734 0.50856 0.26559 0.51521 0.22172 0.51901 0.23016 0.52020 0.23744 0.51612 0.22329 0.51046 0.25776 0.51949 0.24992 0.51932 0.24890 0.51333 0.28200 0.51223 0.25583 0.51099 0.26400 0.51309 0.27574 0.50880 0.22924 0.51079 0.26678 0.51931 0.24752 2.6238 -0.7448 0.3439 2.7490 -109.4288 -115.4320 -114.9204 -3.8459 0.3759 -1.1128 3.8316 -2.1716 -1.6600 -3.8459 0.3759 -1.1128 54.6976 -25.1430 6.1919 3.6615 24.6010 5.5494 29.9554 -0.1327 -8.9672 -11.7708 -8748.1778 -1326.1112 -592.4481 -9.8098 -67.0233 29.6747 -100.6199 -50.4592 -122.6978 -1921.4521 -1645.2958 -323.9890 -105.7063 -24.5025 21.8791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:18,19,20,16,17,13,14,5,4,9,10,8,15,11,7,6,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCC3C3CC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s2;s6;s3s7;s8;s1s3s9;s11;s11;s1;s13;s14;s15;s15;s16s17;s4;s4;s5;s5;s8;s8;s9;s10;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.911832 0.000000 2.376554 4.211366 0.000000 5.997173 1.491284 4.769862 0.000000 5.648180 2.407782 3.904842 1.560695 0.000000 3.651557 1.396263 2.831504 2.363260 2.406244 0.000000 4.145347 2.319219 2.433701 2.410551 1.523948 1.434562 0.000000 5.445626 1.463053 5.299922 2.558633 3.808042 2.533686 3.715987 0.000000 2.379178 2.541659 2.468649 3.738420 3.740676 1.407585 2.460553 3.152480 0.000000 3.618367 3.617743 1.378541 3.786836 2.669742 2.433376 1.393379 4.931042 2.806723 0.000000 6.703907 2.500620 6.539764 3.178654 4.545125 3.748335 4.784081 1.529511 4.433973 6.072471 0.000000 1.393054 3.757311 1.357352 4.701627 4.259704 2.403925 2.752763 4.549971 1.423478 2.334507 5.825402 0.000000 7.879831 3.721745 7.815161 4.167433 5.663846 5.006081 6.025134 2.555044 5.651209 7.338844 1.415706 7.064639 0.000000 6.943676 2.968450 6.672343 3.550694 4.637019 4.059287 4.937681 2.561106 4.762244 6.169651 1.417415 6.046589 2.441305 0.000000 1.501305 6.227162 2.771921 7.164228 6.569597 4.885809 5.049502 6.888104 3.761582 4.150410 8.152329 2.482018 9.353473 8.328067 0.000000 9.069426 4.894872 8.996515 5.207986 6.656838 6.196529 7.149434 3.858720 6.861009 8.478637 2.458339 8.264664 1.414026 2.823744 10.540437 0.000000 8.266802 4.345539 8.019967 4.723827 5.802756 5.456307 6.255680 3.860176 6.146633 7.485015 2.456417 7.410247 2.820655 1.412055 9.639656 2.444651 0.000000 2.402898 7.263536 4.192455 8.309727 7.877092 6.002990 6.355784 7.697045 4.738658 5.556640 8.985193 3.679043 10.078034 9.275726 1.531323 11.283995 10.571896 0.000000 2.478698 6.759106 3.239994 7.661479 6.923018 5.435106 5.470187 7.526247 4.430048 4.501778 8.621812 3.188272 9.915730 8.545466 1.536221 10.987220 9.765669 2.568559 0.000000 9.244040 5.149881 9.090177 5.444405 6.720176 6.388001 7.251783 4.372348 7.074985 8.546224 2.843486 8.418701 2.449568 2.451208 10.672477 1.413542 1.415282 11.511669 10.923298 0.000000 6.417032 2.140610 5.233984 1.113038 2.219514 2.952348 3.000742 2.826294 4.219350 4.276811 3.566181 5.164833 4.263091 4.261317 7.572769 5.388850 5.383099 8.622226 8.247088 5.873015 0.000000 6.879063 2.145466 5.690383 1.103351 2.237307 3.236374 3.315170 2.879858 4.577281 4.678388 2.929544 5.603497 3.810004 3.060899 8.073568 4.613270 4.010947 9.238227 8.455147 4.701387 1.793567 0.000000 6.275771 3.306695 4.342253 2.221090 1.103380 3.271096 2.210422 4.616560 4.537095 3.021669 5.388167 4.895052 6.372637 5.591970 7.067099 7.374790 6.706287 8.365612 7.495360 7.525042 2.410706 2.851791 0.000000 6.132705 2.988959 4.341309 2.206459 1.107165 3.041209 2.176748 4.364007 4.308128 3.107125 4.819301 4.765599 5.989950 4.582908 6.994668 6.806124 5.601543 8.381479 7.114684 6.641947 3.067435 2.413121 1.783310 0.000000 5.894120 2.130224 5.745804 2.837966 4.179720 3.104757 4.165440 1.114237 3.700274 5.357392 2.166412 5.030849 2.636646 3.451052 7.310564 4.044571 4.615123 8.019489 8.124402 4.855848 2.650173 3.250915 4.777506 4.912769 0.000000 4.793030 2.085845 5.111128 3.458316 4.472810 2.630279 4.018192 1.106261 2.715123 5.034122 2.161612 4.129489 3.120894 2.994105 6.282851 4.360784 4.269440 6.957926 6.941434 4.827433 3.774372 3.873327 5.336755 5.012372 1.780024 0.000000 2.571602 2.928535 3.428987 4.322004 4.622283 2.216385 3.479733 3.018316 1.091978 3.896183 4.236635 2.177428 5.344282 4.660021 4.070455 6.540164 5.992132 4.754903 4.791895 6.819309 4.742140 5.060139 5.455376 5.175719 3.556041 2.236036 0.000000 4.473370 4.496520 2.099735 4.373606 3.001533 3.444271 2.177665 5.874444 3.901874 1.096092 6.949873 3.306503 8.199177 6.984712 4.723111 9.300306 8.244685 6.158796 4.936207 9.324186 4.812170 5.195944 3.040346 3.281568 6.258598 6.069867 4.990106 0.000000 8.002587 4.025816 8.010270 4.442366 5.979418 5.249368 6.286300 2.754787 5.831934 7.572571 2.178348 7.233397 1.097638 3.436899 9.474427 2.178207 3.918273 10.100026 10.191554 3.442166 4.272676 4.264579 6.572347 6.474705 2.383729 3.282199 5.482939 8.441332 0.000000 6.263005 2.676899 5.881013 3.345150 4.105361 3.492070 4.267489 2.751550 4.176170 5.397483 2.171483 5.334592 3.430820 1.096421 7.573943 3.920117 2.184195 8.615090 7.664678 3.447990 4.258050 2.996326 5.145823 3.924112 3.795782 3.052404 4.217215 6.191325 4.337008 0.000000 2.113205 6.267222 2.421096 7.013460 6.276051 4.888563 4.791843 7.065737 3.974961 3.723432 8.402547 2.599230 9.598404 8.639843 1.105410 10.834271 9.992111 2.193596 2.174197 11.014860 7.334816 7.982639 6.614336 6.761582 7.394606 6.600718 4.491822 4.123746 9.670067 7.889668 0.000000 9.986335 5.839593 9.965843 6.083417 7.577085 7.152762 8.107882 4.731975 7.797681 9.447581 3.448409 9.213102 2.178290 3.919602 11.469848 1.095873 3.439476 12.149425 11.979041 2.179446 6.123913 5.492243 8.221398 7.772025 4.726841 5.214638 7.430803 10.264787 2.504833 5.015954 11.756238 0.000000 8.660577 5.010171 8.355321 5.338296 6.208048 5.987864 6.669177 4.735717 6.656047 7.816725 3.447138 7.816350 3.916646 2.176213 9.962995 3.438570 1.095996 10.952326 9.921920 2.179921 6.118548 4.578776 7.135415 5.820418 5.581017 5.079215 6.558675 8.514252 5.014263 2.515241 10.346985 4.346558 0.000000 3.385090 8.244820 4.847292 9.219221 8.668094 6.942016 7.150139 8.750242 5.736306 6.207291 10.045967 4.568059 11.157854 10.303861 2.173779 12.365436 11.598866 1.105335 2.839726 12.570615 9.527327 10.161634 9.088821 9.141923 9.065401 8.040031 5.828534 6.662485 11.180962 9.603501 2.555178 13.239817 11.943653 0.000000 2.633739 7.150174 4.397321 8.182731 7.867796 5.954257 6.378718 7.479457 4.709117 5.684234 8.844012 3.801765 9.839886 9.300125 2.181838 11.104485 10.627680 1.103594 3.521034 11.465915 8.359111 9.158734 8.292454 8.499772 7.654464 6.751196 4.657911 6.329531 9.744594 8.740259 2.528300 11.909869 11.110390 1.793589 0.000000 2.654571 7.434484 4.778667 8.610307 8.300419 6.258128 6.792058 7.725905 4.904656 6.130116 8.911363 4.041190 9.980324 9.144052 2.181048 11.119183 10.373859 1.104677 2.819631 11.301586 8.987691 9.469866 8.901689 8.749254 8.120276 6.878356 4.714512 6.827377 10.045487 8.503507 3.108588 11.976551 10.721983 1.793073 1.790499 0.000000 3.442861 7.795058 4.032885 8.627982 7.791109 6.447146 6.358044 8.599679 5.479948 5.261740 9.714254 4.175369 11.009595 9.630666 2.179777 12.088112 10.844365 2.832918 1.106161 12.016657 9.187532 9.438420 8.279111 7.964420 9.167182 8.027746 5.861452 5.524319 11.270410 8.732676 2.548393 13.080558 10.973272 2.656062 3.844553 3.180274 0.000000 2.755591 6.266766 2.701930 7.035910 6.164511 4.952552 4.791218 7.192400 4.179472 3.779859 8.225247 2.960769 9.573029 8.047524 2.179674 10.607016 9.250223 3.515505 1.102397 10.466205 7.694495 7.781100 6.733420 6.248113 7.849981 6.738046 4.736020 4.120829 9.919141 7.103966 2.479774 11.632154 9.350395 3.837327 4.345603 3.825841 1.790691 0.000000 2.713730 6.913592 3.938206 7.954990 7.364214 5.686253 5.936782 7.534131 4.584009 5.157691 8.518280 3.575710 9.794533 8.366942 2.182926 10.792793 9.513815 2.826050 1.104912 10.669756 8.603568 8.672420 8.055649 7.499972 8.208863 6.843855 4.736365 5.711927 10.121659 7.498260 3.093093 11.781540 9.624770 3.204939 3.826003 2.627171 1.793283 1.799415 0.000000 10.265344 6.216646 10.114611 6.440875 7.675666 7.445245 8.267217 5.468030 8.129155 9.554366 3.939236 9.456380 3.443546 3.444520 11.683191 2.181036 2.182844 12.521527 11.872857 1.095749 6.870117 5.623834 8.460050 7.515139 5.930802 5.899203 7.862701 10.302516 4.347929 4.355115 12.049365 2.513297 2.513631 13.577102 12.502128 12.274304 12.961172 11.401490 11.578618 0.000000 0.7245539 0.1393351 0.1273915 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= 229 229 229 229 229 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 10903 LenP2D= 34537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.84D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 230 230 230 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -843.065919271478 -843.179686609539 -0.113767338061 -843.376153762656 -0.196467153117 -843.380054545771 -0.003900783115 -843.394701263115 -0.014646717344 -843.396584010607 -0.001882747492 -843.396648092154 -0.000064081546 -843.396660455637 -0.000012363484 -843.396690691379 -0.000030235742 -843.396690571060 0.000000120320 -843.396691028933 -0.000000457873 -843.396691085725 -0.000000056792 -843.396691104241 -0.000000018516 -843.396691104872 -0.000000000630 -843.396691105013 -0.000000000141 -843.396691105024 -0.000000000011 -843.396691105 16 8.396986362036e+02 -4.861401498327e+03 1.728686700468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03227709e+00 -2.93010001e-01 1.35315634e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006310220 0.012448829 0.005249767 -0.007556336 -0.006962450 0.016843739 -0.003764227 0.006316132 0.001283918 0.007021166 0.005773121 -0.009502085 0.004442839 -0.007751253 -0.005463617 0.012498776 -0.011895378 -0.011056230 0.004598069 0.008536265 0.003759225 -0.008352352 0.006877312 -0.006611075 -0.006265358 -0.000953974 -0.000320137 -0.007770214 0.002589030 0.001642334 -0.008667064 -0.000336444 0.007999722 0.009432400 -0.017135019 -0.003715124 -0.000577039 -0.001013409 0.003223035 -0.005046052 0.001657803 -0.005424497 0.002919147 0.004426936 0.006823746 0.008711436 -0.002123149 0.006868569 0.001182387 0.003545110 -0.009634624 -0.006280972 0.002115313 0.004508904 -0.000396314 -0.007252460 -0.010111745 0.010346894 0.001173733 -0.001960139 -0.000315182 0.002347906 0.002722048 0.000013104 -0.003216520 0.003848395 0.000904898 -0.001182218 0.000211513 0.000972261 -0.000467047 -0.000237198 0.001056862 -0.001957667 -0.001308915 0.001412634 -0.006647232 -0.001041829 0.000444869 0.006725259 0.002163688 0.000631388 -0.001399137 -0.000210379 -0.002475892 -0.002002609 0.004944741 -0.003119491 0.000285604 -0.001639339 -0.000318996 0.003456610 -0.003462205 0.003822657 -0.001097921 0.002987102 0.001254684 0.001768649 -0.004266149 -0.007129344 -0.000862077 -0.000209181 0.001197052 -0.002471418 0.003783555 0.001723956 0.002495597 -0.004020149 -0.007514120 -0.000031953 0.000676515 0.000759807 -0.002532552 0.000456789 0.001442906 0.006157975 0.001473914 0.005068982 0.000594703 -0.001276602 0.017135019 0.005396062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.407631426669 -843.407674756360 -0.000043329692 -843.407631317021 0.000043439339 -843.407627663813 0.000003653208 -843.407632132868 -0.000004469055 -843.407632136508 -0.000000003640 -843.407632198233 -0.000000061724 -843.407632201050 -0.000000002817 -843.407632201213 -0.000000000164 -843.407632201224 -0.000000000011 -843.407632201 10 8.391249135451e+02 -4.843604915477e+03 1.720086459552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.770480 -14.024177 -13.974377 -9.974776 -9.946295 -9.944544 -9.940361 -9.937489 -9.922816 -9.920829 -9.912006 -9.911425 -9.911131 -9.910934 -9.910591 -9.907492 -9.901648 -9.894634 -9.876204 -9.870867 -0.952851 -0.885756 -0.836966 -0.783205 -0.737268 -0.713490 -0.697641 -0.689357 -0.678448 -0.651222 -0.625299 -0.610134 -0.582848 -0.554147 -0.548360 -0.546284 -0.526655 -0.497552 -0.471579 -0.464420 -0.454841 -0.434357 -0.423353 -0.417658 -0.412403 -0.406921 -0.390866 -0.388613 -0.378601 -0.374687 -0.372734 -0.367121 -0.360257 -0.349001 -0.337262 -0.333206 -0.331656 -0.328706 -0.319327 -0.313844 -0.309393 -0.304355 -0.302058 -0.299481 -0.279029 -0.264320 -0.254466 -0.231205 -0.226171 -0.198338 -0.186428 -0.170730 -0.044670 -0.042785 -0.031224 -0.015682 0.072675 0.080169 0.083202 0.084890 0.088789 0.092694 0.098884 0.102250 0.113769 0.124561 0.127463 0.128335 0.130134 0.135445 0.138952 0.145929 0.148271 0.153463 0.154971 0.162409 0.164510 0.168550 0.183787 0.185694 0.192501 0.194321 0.201573 0.204430 0.205859 0.209079 0.216905 0.222552 0.226957 0.232576 0.240851 0.250516 0.258584 0.265060 0.266858 0.273892 0.281090 0.285077 0.287759 0.294752 0.299880 0.304360 0.311117 0.315422 0.318773 0.324740 0.328614 0.336872 0.339575 0.350778 0.352306 0.357747 0.360872 0.364877 0.370348 0.375291 0.384613 0.385783 0.394369 0.400197 0.404604 0.409620 0.413621 0.420739 0.429143 0.431208 0.435324 0.443708 0.449172 0.464541 0.477472 0.485271 0.490921 0.498288 0.507039 0.515187 0.519375 0.527997 0.547834 0.560818 0.564323 0.595501 0.606644 0.616975 0.624795 0.629533 0.654626 0.664325 0.685544 0.692005 0.712757 0.726946 0.735545 0.767776 0.787399 0.814626 0.845122 0.854527 0.870313 0.886891 0.896458 0.906042 0.909588 0.916849 0.955471 0.964153 0.966688 0.976201 0.986943 0.987314 1.007554 1.025361 1.035193 1.037618 1.055117 1.071636 1.073153 1.080257 1.093914 1.113542 1.122609 1.137064 1.150347 1.159085 1.163720 1.181281 1.194862 1.227952 1.251700 1.261454 1.279993 1.316082 1.334752 1.371363 1.383778 1.424142 1.481142 1.507978 1.559428 1.841283 22.297234 22.339017 22.505436 22.518825 22.532500 22.547426 22.553503 22.614245 22.620837 22.643838 22.646223 22.651540 22.656957 22.683074 22.714920 22.764907 22.772233 31.556722 31.568983 41.592796 29.115853 22.046295 22.045995 15.956645 15.954640 15.957143 15.960775 15.958573 15.955313 15.955416 15.955938 15.957036 15.955631 15.955197 15.956323 15.954629 15.953004 15.953484 15.956188 15.956233 2.459912 1.760802 1.941929 1.491845 1.565184 1.592745 1.539966 1.676777 1.610135 1.730098 1.606463 1.363560 1.589285 1.455853 1.637968 1.479547 1.500307 1.534827 1.180012 1.211053 1.368691 1.090997 1.372583 1.213675 1.323602 1.403770 1.293440 1.233377 1.208086 1.241637 1.195593 1.435218 1.315540 1.154443 1.177521 1.253821 1.222329 1.182861 1.066980 1.450715 1.396009 1.425154 1.350370 1.311310 1.417198 1.930110 1.503717 1.130168 1.189601 1.865838 1.784253 1.665272 1.373757 1.402813 1.534894 1.852515 1.725102 1.710837 1.101390 1.405954 1.533901 1.399563 1.706432 1.293616 1.178420 1.199119 1.163310 1.211417 1.193009 1.199189 1.379412 1.371890 1.255743 1.316855 1.201837 1.334919 1.217890 1.145012 1.293308 1.343790 1.039814 1.525374 1.255512 1.234925 1.232947 1.271477 1.189196 1.432684 1.374984 1.244834 1.279615 1.566484 1.574404 1.474145 1.351414 1.330039 1.409900 1.744349 1.404825 1.688941 1.465334 1.616132 1.554538 1.652492 1.649157 1.688876 1.969838 1.131726 1.343981 1.921010 1.682792 1.658436 1.859736 1.933723 1.718404 1.847509 1.596755 1.730485 1.692049 2.038819 1.988933 2.077815 1.804127 1.919917 2.188558 2.045504 2.294484 1.721640 2.456168 2.303975 1.888151 2.051679 2.116379 1.808484 2.065298 2.336321 2.101004 1.860426 2.220696 2.137804 2.556866 2.015525 2.663919 2.186387 3.173296 2.614808 2.189714 1.908377 2.137437 2.322737 2.713414 2.510133 2.425010 2.259724 2.383615 2.408873 2.766054 2.852687 2.778087 2.831519 2.663058 2.910566 2.895881 2.892965 2.965586 2.990744 2.997240 2.902269 3.019918 2.805232 2.953787 2.828434 2.900983 2.816018 2.810257 2.724225 2.698240 2.608913 2.728947 2.655905 2.656234 2.595313 2.622379 2.650662 2.624889 2.718058 2.821834 2.838624 2.840995 2.800399 2.748250 2.828065 2.805821 2.835710 2.911701 2.842126 3.001986 3.797805 4.087673 5.403290 57.408727 57.408019 57.413930 57.407587 57.408744 57.405875 57.406001 57.405099 57.402399 57.378884 57.383330 57.395698 57.389467 57.396800 57.395481 57.388810 57.381602 80.071586 80.070941 105.841463 8.391249135451D+02 PT3729.200S 2017-11-23T01:48:15.000+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 40 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.269033 -0.204292 -0.088053 -0.386783 -0.554096 0.366024 0.224125 -0.549644 -0.475577 -0.497074 0.491942 0.173612 -0.463081 -0.369415 0.054391 -0.224168 -0.233628 -0.713114 -0.721061 -0.244996 0.225179 0.243021 0.232614 0.235485 0.220422 0.225848 0.263065 0.250827 0.242355 0.260585 0.231781 0.230595 0.231785 0.204663 0.231942 0.225009 0.211174 0.261964 0.222433 0.233173 0.00000 -9.94454 -9.94036 -9.93749 -9.92282 -9.92083 -9.91201 -9.91143 -9.91113 -9.91093 -9.91059 -9.90749 -9.90165 -9.89463 -9.87620 -9.87087 -0.95285 -0.88576 -0.83697 -0.78320 -0.73727 -0.71349 -0.69764 -0.68936 -0.67845 -0.65122 -0.62530 -0.61013 -0.58285 -0.55415 -0.54836 -0.54628 -0.52665 -0.49755 -0.47158 -0.46442 -0.45484 -0.43436 -0.42335 -0.41766 -0.41240 -0.40692 -0.39087 -0.38861 -0.37860 -0.37469 -0.37273 -0.36712 -0.36026 -0.34900 -0.33726 -0.33321 -0.33166 -0.32871 -0.31933 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13235 0.85932 0.94438 0.91486 0.99500 1.16396 1.26663 0.18650 0.36952 0.45694 1.15915 0.83107 0.81258 0.74326 0.95850 0.97371 1.14851 0.10964 0.13234 0.34244 1.15966 0.83043 0.87532 0.73831 1.13001 0.90929 0.91555 0.29658 -0.03029 0.26196 1.17435 0.81421 0.73395 0.64146 0.92541 0.76905 0.92748 0.13992 0.06038 0.19932 1.17425 0.81420 0.72176 0.67111 0.84593 0.91784 0.91492 0.11633 0.18376 0.19415 1.17441 0.81396 0.77024 0.28362 0.83876 0.92728 0.81044 -0.08379 -0.07562 0.12794 1.17429 0.81396 0.74527 0.42058 0.91622 0.86587 0.83860 -0.08696 -0.06232 0.16000 1.17426 0.81415 0.72677 0.71311 0.88353 0.89331 0.88181 0.11045 0.16892 0.17288 1.17420 0.81415 0.73559 0.53341 0.88443 0.91631 0.87025 0.09271 0.19620 0.26699 1.17438 0.81412 0.75670 0.54131 0.90456 0.88784 0.80355 0.18487 0.20580 0.23115 1.17441 0.81401 0.75708 0.38779 0.89184 0.77450 0.91332 -0.14286 0.18501 -0.24010 1.17444 0.81405 0.78396 0.26326 0.88253 0.82011 0.81394 0.06598 0.03764 0.16677 1.17439 0.81407 0.75077 0.55901 0.90836 0.77769 0.92758 0.07332 0.24955 0.21266 1.17438 0.81403 0.75112 0.55745 0.92943 0.76772 0.91711 0.13803 0.21851 0.10850 1.17450 0.81408 0.75125 0.52928 0.66522 0.96451 0.89336 0.02572 0.09511 0.03381 1.17442 0.81415 0.75598 0.52077 0.92126 0.76403 0.91704 0.10745 0.22410 0.01780 1.17442 0.81414 0.75563 0.52516 0.90590 0.76327 0.93354 -0.02934 0.23253 0.15185 1.17424 0.81430 0.72622 0.69163 0.90750 0.90408 0.90294 0.19107 0.19168 0.19366 1.17424 0.81432 0.72721 0.68142 0.92013 0.92694 0.86860 0.21502 0.23010 0.13918 1.17442 0.81417 0.75554 0.53347 0.92503 0.76831 0.90831 0.11853 0.23861 0.00739 0.51391 0.26453 0.51544 0.24318 0.51159 0.25611 0.51137 0.25177 0.51177 0.26906 0.51171 0.25179 0.51093 0.23581 0.51841 0.23450 0.51598 0.25187 0.51329 0.22974 0.51292 0.25708 0.51604 0.25685 0.51598 0.25632 0.50874 0.28909 0.50965 0.26073 0.50893 0.27164 0.50888 0.28773 0.50829 0.23403 0.50865 0.27738 0.51574 0.25433 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.289478 -0.211199 -0.086829 -0.385522 -0.554242 0.412756 0.214491 -0.539181 -0.484247 -0.504273 0.485000 0.177315 -0.447379 -0.376280 0.053171 -0.216987 -0.227098 -0.697322 -0.697172 -0.243789 0.221556 0.241377 0.232293 0.236866 0.219167 0.236498 0.253268 0.247087 0.232158 0.256968 0.230003 0.227118 0.227702 0.202170 0.229621 0.219424 0.203394 0.257689 0.213971 0.229934 0.00000 1.16633387e+00 -4.01290200e-01 1.32950599e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9645 -1.0200 0.3379 3.1532 -110.4892 -116.1245 -113.8911 -2.1909 1.1278 0.1963 3.0124 -2.6229 -0.3895 -2.1909 1.1278 0.1963 51.0999 -29.1681 3.7654 4.4587 38.0244 6.3967 35.9439 1.6828 -8.2744 -5.4945 -8556.0832 -1453.8733 -671.6750 103.8357 -57.3237 19.2761 -87.7026 -59.1376 -111.2629 -1879.3626 -1612.7690 -364.1554 -72.8815 -14.7142 40.7521 0 -843.4076322 7.375E-9 1.748E-5 2.2396331,-1.950073,-0.2895601,-1.6289052,0.8385217,0.1459721 C01 [X(C17H20N2O1)] 1.1663339 -0.4012902 0.1329506 @ -0.000077532 0.000062944 0.000002339 0.000035136 -0.000020307 0.000002280 0.000010846 0.000019840 0.000022871 -0.000004107 -0.000029861 -0.000003078 -0.000016544 -0.000012000 0.000014057 -0.000011067 -0.000006237 -0.000012003 0.000015386 -0.000001141 0.000003876 0.000015056 0.000006586 0.000002611 -0.000038805 0.000030400 0.000012717 -0.000001270 -0.000002632 -0.000033254 -0.000012472 0.000006381 -0.000006547 0.000050120 -0.000084982 -0.000034896 -0.000010195 -0.000006017 0.000016281 -0.000007228 -0.000006993 0.000001127 0.000043331 -0.000006669 0.000012395 0.000005231 0.000004444 -0.000003977 0.000001817 0.000002734 0.000001501 -0.000009292 -0.000011704 -0.000021233 -0.000012330 0.000009682 0.000034813 0.000005532 0.000003955 0.000000082 -0.000002246 0.000004135 -0.000010239 -0.000004275 0.000008762 -0.000000040 0.000003869 0.000007046 -0.000001532 0.000000138 0.000004923 -0.000009682 -0.000001722 0.000014808 -0.000000182 -0.000000397 0.000006392 0.000005414 0.000008222 -0.000009309 0.000003544 0.000004967 -0.000006976 0.000006663 0.000003806 0.000001324 -0.000002432 -0.000000066 0.000003019 0.000000391 -0.000010998 0.000004844 -0.000000320 0.000001384 0.000001688 0.000002414 0.000000298 0.000000712 -0.000001934 0.000000231 0.000002655 0.000009212 0.000002923 0.000001266 0.000009350 -0.000001530 0.000008561 0.000003499 0.000005910 -0.000010227 -0.000009962 0.000004320 -0.000003216 -0.000012002 0.000003502 0.000001569 -0.000002621 0.000000050 -0.000000397 -0.000001502 248.19469999999984 AuxInfo=1/0/N:18,19,20,16,17,13,14,5,4,9,10,8,15,11,7,6,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCC3C3CC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s2;s6;s3s7;s8;s1s3s9;s11;s11;s1;s13;s14;s15;s15;s16s17;s4;s4;s5;s5;s8;s8;s9;s10;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000216072 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:18,19,20,16,17,13,14,5,4,9,10,8,15,11,7,6,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCC3C3CC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s2;s6;s3s7;s8;s1s3s9;s11;s11;s1;s13;s14;s15;s15;s16s17;s4;s4;s5;s5;s8;s8;s9;s10;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13350.inp" -scrdir="/scratch/" chk=000216072-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 000216072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000040 0.116283 0.027402 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.722107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1440.9858953727 240 560 240 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:18,19,20,16,17,13,14,5,4,9,10,8,15,11,7,6,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCC3C3CC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s2;s6;s3s7;s8;s1s3s9;s11;s11;s1;s13;s14;s15;s15;s16s17;s4;s4;s5;s5;s8;s8;s9;s10;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.911832 0.000000 2.376554 4.211366 0.000000 5.997173 1.491285 4.769862 0.000000 5.648181 2.407783 3.904842 1.560695 0.000000 3.651557 1.396263 2.831503 2.363260 2.406244 0.000000 4.145347 2.319220 2.433701 2.410551 1.523949 1.434562 0.000000 5.445626 1.463053 5.299922 2.558633 3.808042 2.533686 3.715987 0.000000 2.379178 2.541659 2.468649 3.738420 3.740676 1.407585 2.460552 3.152480 0.000000 3.618368 3.617742 1.378541 3.786836 2.669743 2.433375 1.393378 4.931041 2.806723 0.000000 6.703908 2.500620 6.539764 3.178654 4.545126 3.748336 4.784082 1.529512 4.433973 6.072471 0.000000 1.393055 3.757311 1.357352 4.701627 4.259704 2.403924 2.752763 4.549972 1.423478 2.334507 5.825403 0.000000 7.879831 3.721745 7.815162 4.167433 5.663846 5.006081 6.025134 2.555045 5.651209 7.338843 1.415706 7.064639 0.000000 6.943676 2.968450 6.672342 3.550693 4.637019 4.059287 4.937681 2.561106 4.762244 6.169650 1.417415 6.046589 2.441305 0.000000 1.501305 6.227162 2.771922 7.164228 6.569597 4.885809 5.049501 6.888104 3.761583 4.150410 8.152330 2.482018 9.353473 8.328067 0.000000 9.069426 4.894872 8.996515 5.207986 6.656838 6.196529 7.149434 3.858719 6.861009 8.478637 2.458339 8.264664 1.414025 2.823743 10.540437 0.000000 8.266803 4.345539 8.019967 4.723827 5.802756 5.456307 6.255680 3.860176 6.146633 7.485015 2.456417 7.410247 2.820655 1.412055 9.639656 2.444650 0.000000 2.402898 7.263536 4.192455 8.309727 7.877093 6.002990 6.355784 7.697046 4.738658 5.556641 8.985193 3.679043 10.078034 9.275726 1.531323 11.283996 10.571897 0.000000 2.478698 6.759106 3.239994 7.661479 6.923018 5.435106 5.470186 7.526247 4.430048 4.501779 8.621813 3.188272 9.915730 8.545466 1.536221 10.987220 9.765669 2.568559 0.000000 9.244040 5.149881 9.090177 5.444405 6.720175 6.388001 7.251783 4.372347 7.074986 8.546223 2.843486 8.418701 2.449567 2.451208 10.672477 1.413542 1.415282 11.511670 10.923298 0.000000 6.417033 2.140610 5.233984 1.113039 2.219514 2.952349 3.000742 2.826294 4.219350 4.276811 3.566181 5.164834 4.263091 4.261317 7.572769 5.388849 5.383099 8.622227 8.247089 5.873015 0.000000 6.879063 2.145467 5.690383 1.103350 2.237307 3.236374 3.315169 2.879858 4.577281 4.678388 2.929544 5.603497 3.810005 3.060899 8.073568 4.613270 4.010948 9.238227 8.455147 4.701388 1.793566 0.000000 6.275772 3.306695 4.342253 2.221089 1.103380 3.271096 2.210422 4.616560 4.537094 3.021669 5.388167 4.895052 6.372636 5.591970 7.067100 7.374789 6.706287 8.365612 7.495360 7.525042 2.410705 2.851791 0.000000 6.132705 2.988960 4.341309 2.206459 1.107165 3.041209 2.176749 4.364008 4.308128 3.107124 4.819302 4.765599 5.989950 4.582908 6.994668 6.806125 5.601543 8.381479 7.114684 6.641947 3.067435 2.413121 1.783310 0.000000 5.894120 2.130224 5.745804 2.837966 4.179720 3.104757 4.165440 1.114237 3.700274 5.357392 2.166413 5.030849 2.636647 3.451052 7.310564 4.044571 4.615123 8.019489 8.124402 4.855849 2.650174 3.250915 4.777506 4.912769 0.000000 4.793030 2.085844 5.111128 3.458316 4.472811 2.630279 4.018192 1.106262 2.715123 5.034122 2.161613 4.129489 3.120894 2.994104 6.282851 4.360784 4.269440 6.957927 6.941434 4.827433 3.774373 3.873327 5.336755 5.012373 1.780025 0.000000 2.571602 2.928534 3.428986 4.322004 4.622283 2.216384 3.479732 3.018317 1.091978 3.896182 4.236635 2.177428 5.344283 4.660021 4.070455 6.540164 5.992133 4.754903 4.791895 6.819310 4.742140 5.060139 5.455376 5.175719 3.556041 2.236036 0.000000 4.473371 4.496521 2.099735 4.373607 3.001534 3.444271 2.177666 5.874445 3.901875 1.096093 6.949874 3.306504 8.199178 6.984712 4.723111 9.300307 8.244686 6.158796 4.936207 9.324186 4.812171 5.195944 3.040347 3.281568 6.258599 6.069867 4.990107 0.000000 8.002587 4.025816 8.010270 4.442367 5.979418 5.249368 6.286300 2.754787 5.831934 7.572571 2.178347 7.233397 1.097638 3.436899 9.474427 2.178207 3.918273 10.100026 10.191554 3.442166 4.272676 4.264579 6.572347 6.474705 2.383730 3.282199 5.482939 8.441333 0.000000 6.263005 2.676899 5.881013 3.345149 4.105361 3.492070 4.267489 2.751549 4.176170 5.397483 2.171484 5.334593 3.430819 1.096421 7.573943 3.920116 2.184195 8.615091 7.664678 3.447990 4.258050 2.996325 5.145822 3.924112 3.795782 3.052403 4.217216 6.191325 4.337008 0.000000 2.113205 6.267222 2.421096 7.013460 6.276051 4.888563 4.791842 7.065737 3.974960 3.723432 8.402547 2.599229 9.598404 8.639842 1.105410 10.834271 9.992111 2.193595 2.174198 11.014860 7.334816 7.982639 6.614336 6.761581 7.394605 6.600718 4.491821 4.123746 9.670067 7.889668 0.000000 9.986336 5.839593 9.965844 6.083418 7.577085 7.152762 8.107883 4.731975 7.797681 9.447581 3.448409 9.213103 2.178291 3.919602 11.469849 1.095873 3.439476 12.149426 11.979041 2.179446 6.123913 5.492244 8.221398 7.772025 4.726842 5.214638 7.430804 10.264788 2.504833 5.015954 11.756238 0.000000 8.660578 5.010171 8.355321 5.338295 6.208047 5.987864 6.669177 4.735716 6.656046 7.816724 3.447138 7.816350 3.916646 2.176213 9.962995 3.438570 1.095997 10.952326 9.921920 2.179921 6.118548 4.578775 7.135415 5.820418 5.581018 5.079215 6.558675 8.514253 5.014263 2.515240 10.346985 4.346558 0.000000 3.385090 8.244819 4.847292 9.219220 8.668095 6.942015 7.150139 8.750242 5.736306 6.207291 10.045967 4.568058 11.157854 10.303861 2.173778 12.365435 11.598866 1.105335 2.839725 12.570615 9.527327 10.161634 9.088821 9.141923 9.065401 8.040031 5.828534 6.662485 11.180962 9.603501 2.555178 13.239817 11.943652 0.000000 2.633739 7.150175 4.397322 8.182731 7.867797 5.954257 6.378719 7.479457 4.709117 5.684235 8.844013 3.801765 9.839886 9.300125 2.181839 11.104486 10.627680 1.103594 3.521034 11.465915 8.359112 9.158735 8.292455 8.499772 7.654464 6.751196 4.657911 6.329531 9.744594 8.740260 2.528300 11.909869 11.110390 1.793589 0.000000 2.654570 7.434483 4.778666 8.610307 8.300419 6.258128 6.792058 7.725906 4.904657 6.130116 8.911364 4.041190 9.980324 9.144052 2.181047 11.119183 10.373859 1.104677 2.819630 11.301586 8.987691 9.469865 8.901689 8.749254 8.120276 6.878356 4.714512 6.827377 10.045487 8.503508 3.108587 11.976552 10.721983 1.793073 1.790500 0.000000 3.442861 7.795058 4.032885 8.627982 7.791109 6.447145 6.358044 8.599679 5.479948 5.261740 9.714254 4.175369 11.009595 9.630666 2.179777 12.088112 10.844365 2.832918 1.106161 12.016657 9.187532 9.438420 8.279111 7.964420 9.167182 8.027746 5.861452 5.524319 11.270410 8.732677 2.548393 13.080559 10.973272 2.656062 3.844553 3.180274 0.000000 2.755591 6.266765 2.701930 7.035910 6.164511 4.952552 4.791218 7.192400 4.179472 3.779859 8.225247 2.960768 9.573029 8.047524 2.179673 10.607016 9.250223 3.515505 1.102397 10.466205 7.694495 7.781099 6.733420 6.248113 7.849980 6.738045 4.736019 4.120830 9.919141 7.103966 2.479774 11.632154 9.350395 3.837326 4.345603 3.825841 1.790691 0.000000 2.713730 6.913591 3.938206 7.954989 7.364214 5.686252 5.936782 7.534131 4.584009 5.157690 8.518280 3.575709 9.794533 8.366942 2.182925 10.792793 9.513814 2.826050 1.104912 10.669756 8.603568 8.672419 8.055648 7.499971 8.208862 6.843854 4.736365 5.711927 10.121659 7.498260 3.093094 11.781540 9.624769 3.204939 3.826004 2.627171 1.793283 1.799414 0.000000 10.265344 6.216645 10.114611 6.440874 7.675665 7.445245 8.267217 5.468029 8.129155 9.554365 3.939235 9.456380 3.443546 3.444520 11.683190 2.181035 2.182843 12.521527 11.872857 1.095749 6.870116 5.623834 8.460050 7.515139 5.930802 5.899202 7.862701 10.302517 4.347929 4.355115 12.049365 2.513297 2.513631 13.577102 12.502128 12.274303 12.961172 11.401489 11.578617 0.000000 C17H20N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:18,19,20,16,17,13,14,5,4,9,10,8,15,11,7,6,12,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCC3C3CC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5s6;s2;s6;s3s7;s8;s1s3s9;s11;s11;s1;s13;s14;s15;s15;s16s17;s4;s4;s5;s5;s8;s8;s9;s10;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7245539 0.1393351 0.1273915 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= 12880 NPrTT= 65460 LenC2= 10903 LenP2D= 34537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.84D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -843.091202402160 -843.196661225141 -0.105458822980 -843.383513656605 -0.186852431465 -843.385004003266 -0.001490346661 -843.405191355536 -0.020187352270 -843.407421513917 -0.002230158380 -843.407504951428 -0.000083437511 -843.407518661857 -0.000013710429 -843.407670899808 -0.000152237952 -843.407670776867 0.000000122941 -843.407671261397 -0.000000484531 -843.407671396997 -0.000000135599 -843.407671416734 -0.000000019737 -843.407671417298 -0.000000000564 -843.407671417369 -0.000000000071 -843.407671417349 0.000000000020 -843.407671417 16 8.391246317153e+02 -4.843604230126e+03 1.720086031620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208128. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 5.15D+02 1.15D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.70D+02 2.58D+00. 120 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 4.72D-01 5.22D-02. 120 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.45D-04 8.69D-04. 74 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.59D-08 9.46D-06. 8 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.13D-12 8.60D-08. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 5.58D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 565 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.456 3.671 166.412 -6.164 8.791 153.979 480.382 -2.813 298.284 -17.733 26.201 287.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3159.500S 2017-11-23T02:01:41.000+01:00 -18.77048 -14.02418 -13.97439 -9.97478 -9.94631 -9.94454 -9.94036 -9.93749 -9.92283 -9.92084 -9.91201 -9.91143 -9.91114 -9.91094 -9.91059 -9.90750 -9.90166 -9.89465 -9.87621 -9.87087 -0.95286 -0.88576 -0.83697 -0.78321 -0.73727 -0.71349 -0.69764 -0.68936 -0.67845 -0.65122 -0.62530 -0.61013 -0.58285 -0.55415 -0.54836 -0.54629 -0.52666 -0.49755 -0.47158 -0.46442 -0.45485 -0.43436 -0.42336 -0.41766 -0.41240 -0.40692 -0.39087 -0.38862 -0.37860 -0.37469 -0.37274 -0.36712 -0.36026 -0.34900 -0.33726 -0.33321 -0.33166 -0.32871 -0.31933 -0.31385 -0.30940 -0.30436 -0.30206 -0.29948 -0.27903 -0.26432 -0.25447 -0.23120 -0.22617 -0.19835 -0.18643 -0.17073 -0.04468 -0.04278 -0.03123 -0.01569 0.07266 0.08016 0.08320 0.08488 0.08878 0.09269 0.09888 0.10225 0.11376 0.12456 0.12746 0.12833 0.13013 0.13544 0.13895 0.14592 0.14826 0.15345 0.15496 0.16240 0.16451 0.16855 0.18378 0.18570 0.19251 0.19431 0.20157 0.20441 0.20586 0.20908 0.21690 0.22254 0.22695 0.23258 0.24083 0.25048 0.25856 0.26504 0.26685 0.27386 0.28111 0.28507 0.28775 0.29474 0.29989 0.30436 0.31110 0.31542 0.31874 0.32470 0.32861 0.33687 0.33958 0.35077 0.35227 0.35772 0.36085 0.36488 0.37032 0.37527 0.38456 0.38575 0.39438 0.40014 0.40456 0.40960 0.41360 0.42074 0.42914 0.43120 0.43531 0.44368 0.44916 0.46454 0.47747 0.48526 0.49091 0.49830 0.50704 0.51519 0.51938 0.52799 0.54784 0.56082 0.56435 0.59549 0.60665 0.61699 0.62480 0.62955 0.65466 0.66431 0.68554 0.69200 0.71276 0.72694 0.73559 0.76776 0.78741 0.81461 0.84511 0.85452 0.87031 0.88689 0.89648 0.90604 0.90958 0.91685 0.95545 0.96416 0.96666 0.97619 0.98695 0.98731 1.00755 1.02535 1.03518 1.03761 1.05514 1.07162 1.07314 1.08025 1.09391 1.11353 1.12259 1.13706 1.15030 1.15909 1.16372 1.18126 1.19488 1.22794 1.25170 1.26145 1.27999 1.31606 1.33474 1.37134 1.38378 1.42414 1.48113 1.50797 1.55943 1.84129 22.29723 22.33901 22.50543 22.51882 22.53249 22.54742 22.55350 22.61424 22.62083 22.64384 22.64622 22.65154 22.65695 22.68307 22.71491 22.76490 22.77223 31.55672 31.56897 41.59279 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.289498 -0.211219 -0.086833 -0.385317 -0.554366 0.412594 0.214526 -0.539231 -0.484165 -0.504362 0.485038 0.177350 -0.447337 -0.376410 0.053127 -0.216963 -0.227122 -0.697262 -0.697154 -0.243801 0.221514 0.241343 0.232304 0.236897 0.219200 0.236506 0.253324 0.247104 0.232185 0.256995 0.230007 0.227119 0.227718 0.202170 0.229610 0.219411 0.203397 0.257681 0.213973 0.229946 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C C C C C C C C C -0.289498 -0.211219 -0.086833 0.077540 -0.085165 0.412594 0.214526 -0.083525 -0.230841 -0.257258 0.485038 0.177350 -0.215152 -0.119415 0.283134 0.010155 0.000596 -0.046071 -0.022103 -0.013855 0.00000 1.17569690e+00 3.36465778e-01 -2.08539712e-01 2.96456364e+02 3.67149373e+00 1.66412381e+02 -6.16428536e+00 8.79103173e+00 1.53978663e+02 -0.0009 -0.0008 -0.0007 1.2950 3.4723 6.3708 19.0579 33.4491 39.3270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9397 33.3464 39.3240 53.4266 63.8000 112.5180 122.4256 145.3776 150.3044 177.3063 188.1574 217.5649 233.6244 270.7456 278.4088 309.0251 313.2658 352.8859 401.7344 405.4147 421.5653 446.1504 462.2398 467.6887 538.1517 589.8347 615.9581 631.4319 645.7993 655.9956 705.7009 722.8454 737.6464 744.2473 769.5839 793.5809 805.7456 830.5059 838.1875 859.2139 889.3463 904.3674 912.0043 922.0196 938.4213 940.8409 955.0453 981.7592 988.1220 990.4800 998.8072 1019.1116 1027.4271 1055.3105 1083.4363 1103.8569 1121.0814 1153.0592 1163.1629 1171.7603 1179.6370 1180.9433 1183.3314 1188.2644 1203.2861 1214.6793 1253.6899 1264.8995 1278.4155 1300.5630 1306.5880 1313.9784 1330.7718 1342.6222 1354.0268 1373.2711 1374.7207 1387.8248 1391.7580 1430.5475 1442.9595 1454.6825 1458.5772 1462.7941 1463.6635 1472.6930 1483.7284 1484.4074 1488.5368 1507.6577 1564.4254 1595.9904 1615.0671 1619.5954 2913.6849 2928.1271 2984.6408 2989.1019 2989.3914 3026.6822 3029.3907 3051.9086 3065.1279 3077.9564 3089.6234 3095.5627 3105.1045 3113.7423 3123.8499 3124.5368 3135.8274 3146.6454 3163.5175 3174.3036 4.3470 3.8009 3.3209 4.4101 3.1598 3.6859 3.3561 2.3704 4.1184 2.6026 1.1613 3.4860 1.1410 4.3729 3.3274 4.1445 2.5668 3.3469 2.7368 2.8323 3.0739 3.3545 3.1513 3.0052 6.4838 5.0482 6.2006 5.3590 4.0231 8.2659 2.0691 3.2249 3.8682 1.6798 4.3682 2.8735 3.9707 1.6600 2.0185 1.2475 2.6551 1.4397 1.3708 1.2297 2.1736 1.5323 2.3122 1.3855 2.7832 5.8559 1.3646 2.4095 2.0850 1.6687 1.5601 1.7619 4.3486 2.0366 1.4074 1.0593 1.9364 2.1277 1.1481 1.7681 1.4858 2.9400 1.3253 2.4181 1.4226 1.8216 1.4868 1.3828 1.7134 1.6301 1.4958 1.6501 1.7419 4.8704 1.2549 3.8784 2.1478 1.0556 1.1325 1.1486 1.0654 1.0513 1.7420 1.8085 1.0493 1.9286 8.5098 6.2015 6.1817 7.0347 1.0698 1.0708 1.0358 1.0585 1.0424 1.0887 1.0862 1.0915 1.0993 1.0991 1.0986 1.1000 1.1000 1.0876 1.0859 1.0922 1.0910 1.0960 1.1015 1.0926 0.0009 0.0025 0.0030 0.0074 0.0076 0.0275 0.0296 0.0295 0.0548 0.0482 0.0242 0.0972 0.0367 0.1889 0.1520 0.2332 0.1484 0.2456 0.2602 0.2743 0.3219 0.3934 0.3967 0.3873 1.1063 1.0348 1.3861 1.2589 0.9886 2.0958 0.6071 0.9928 1.2401 0.5482 1.5243 1.0662 1.5188 0.6746 0.8355 0.5426 1.2373 0.6937 0.6718 0.6159 1.1278 0.7992 1.2426 0.7868 1.6011 3.3848 0.8021 1.4744 1.2967 1.0949 1.0790 1.2649 3.2201 1.5953 1.1219 0.8569 1.5876 1.7483 0.9472 1.4709 1.2675 2.5558 1.2273 2.2794 1.3698 1.8154 1.4954 1.4066 1.7878 1.7313 1.6158 1.8334 1.9395 5.5269 1.4322 4.6764 2.6348 1.3160 1.4195 1.4481 1.3448 1.3433 2.2595 2.3478 1.3698 2.5828 12.2710 9.3070 9.5004 10.8721 5.3510 5.4094 5.4364 5.5722 5.4887 5.8764 5.8733 5.9898 6.0852 6.1347 6.1785 6.2107 6.2488 6.2125 6.2435 6.2822 6.3207 6.3937 6.4946 6.4862 0.0421 0.3367 0.7885 2.9617 0.3247 1.8545 0.2885 1.6576 2.7495 1.5883 0.9084 3.2890 0.3707 16.1718 5.1572 2.0401 1.0492 7.1260 1.2804 0.3340 5.6693 3.3642 9.5749 0.5541 3.7829 2.8470 1.2353 6.5333 6.6696 9.7845 38.7281 0.9570 4.6570 38.5667 19.4759 7.1662 3.2206 42.1644 1.9084 0.3135 0.7267 7.9745 6.0064 3.2944 30.3945 6.3460 83.0221 0.3886 4.0650 1.1063 0.9760 12.2993 28.7845 3.8263 18.8920 168.1001 59.2815 11.4102 3.5786 0.3260 53.6902 193.7497 0.5852 54.0902 2.0098 26.3910 32.3634 49.6076 15.1954 65.5980 99.7782 8.2758 57.0643 15.7346 35.5738 34.7056 17.8803 12.0856 40.3278 84.0771 36.5581 4.8419 45.7253 11.8501 7.1917 2.0354 32.4746 70.5258 20.9753 74.1183 44.1548 7.2749 85.6096 418.4621 61.4122 93.8397 21.1686 57.1330 16.9982 8.4452 5.8487 35.1344 29.1225 10.5686 65.1402 31.3567 25.6076 9.1235 1.1251 27.7783 11.5131 38.6479 27.8429 6.8807 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.01 0.02 -0.01 -0.09 0.12 -0.02 0.01 -0.03 0.01 -0.10 0.06 0.02 -0.06 0.02 -0.02 -0.06 0.07 0.00 -0.04 0.02 -0.03 -0.12 0.13 -0.04 -0.04 0.07 0.00 -0.01 -0.03 0.03 -0.03 0.04 -0.04 -0.01 0.02 -0.01 0.02 -0.03 0.12 0.00 0.03 -0.06 0.05 -0.07 0.05 0.10 -0.11 0.17 0.08 -0.04 -0.05 0.04 -0.07 -0.15 0.12 -0.09 0.14 0.14 -0.11 0.00 -0.14 0.04 0.01 -0.09 0.05 0.04 -0.07 0.01 0.01 -0.06 0.03 -0.12 -0.19 0.10 -0.01 -0.13 0.25 -0.05 -0.06 0.11 0.01 0.01 -0.07 -0.08 -0.01 -0.02 0.14 -0.04 0.09 -0.02 0.04 -0.13 0.02 0.14 -0.16 0.24 0.11 -0.05 -0.05 0.08 -0.14 0.01 -0.01 -0.05 -0.10 0.05 -0.01 -0.15 0.15 -0.15 -0.16 0.13 -0.09 -0.19 0.13 -0.03 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