Gaussian 09 GINC-KIMIK2020 CBGUSER 000189837 EM64L-G09RevD.01 24-Oct-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 288.2154999999998 0 1 AuxInfo=1/0/N:6,9,19,20,21,22,5,15,16,17,18,12,7,10,11,13,14,23,8,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:43OO1NN2CCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6;s8;s8;s9;s4s10;s4s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s1s2s12;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9365.inp" -scrdir="/scratch/" chk=000189837.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 000189837 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 43 23 7 8 32 13 14 6 7 24 25 9 26 27 28 29 10 11 12 30 31 13 15 14 16 23 33 34 17 18 19 35 20 36 21 37 22 38 21 39 22 40 41 42 1.3805 0.9938 1.2068 1.4925 1.4309 1.03 1.3605 1.3624 1.5331 1.5379 1.1096 1.1088 1.5331 1.107 1.1084 1.1132 1.1142 1.4209 1.419 1.5321 1.1109 1.1091 1.4372 1.4404 1.4383 1.4405 1.4984 1.113 1.1131 1.4497 1.4483 1.3634 1.0906 1.3641 1.0914 1.3607 1.0917 1.3614 1.0914 1.438 1.0884 1.4369 1.0882 1.0901 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 23 7 7 8 13 6 6 6 7 7 24 5 5 5 9 9 26 3 3 3 5 5 28 3 3 10 6 6 6 12 12 30 8 8 13 8 8 14 9 9 9 23 23 33 4 4 10 4 4 11 10 10 19 11 11 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 2 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 43 8 32 32 14 7 24 25 24 25 25 9 26 27 26 27 27 5 28 29 28 29 29 10 11 11 12 30 31 30 31 31 13 15 15 14 16 16 23 33 34 33 34 34 10 17 17 11 18 18 19 35 35 20 36 36 21 37 37 22 38 38 21 39 39 22 40 40 19 41 41 20 42 42 2 12 12 112.8344 116.4142 110.2974 112.3474 118.5958 112.5385 110.3059 109.6948 109.9938 109.0128 105.0147 111.087 110.2475 109.7588 109.8758 110.0023 105.7331 113.5835 109.9288 106.5566 109.3797 110.802 106.3153 120.7509 119.8735 119.2485 111.2287 110.4126 110.2826 109.7463 109.7962 105.2042 118.2656 123.8159 117.9139 118.0648 124.0339 117.8617 111.1585 111.0665 110.9374 109.8992 108.7268 104.8472 122.7903 117.7618 119.4413 122.9191 117.6455 119.434 121.247 118.3649 120.3881 121.1476 118.1543 120.6733 120.2176 117.2723 122.51 120.1897 117.3229 122.486 120.5708 121.2993 118.1299 120.6268 121.1834 118.1857 120.6037 121.2171 118.1792 120.5944 121.1606 118.2416 119.5105 109.2807 131.2062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 43 43 8 8 8 32 32 32 7 7 32 32 14 14 13 13 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 3 3 11 11 3 3 10 10 6 6 6 30 30 30 31 31 31 8 8 15 15 8 8 13 13 8 8 16 16 8 8 14 14 9 9 33 33 34 34 4 4 10 10 4 4 11 11 10 10 35 35 11 11 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 7 7 7 7 7 7 8 8 8 8 13 13 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 23 23 23 23 23 23 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 2 12 5 28 29 5 28 29 10 11 10 11 10 17 11 18 9 26 27 9 26 27 9 26 27 3 28 29 3 28 29 3 28 29 12 30 31 12 30 31 12 30 31 13 15 13 15 14 16 14 16 23 33 34 23 33 34 23 33 34 4 17 4 17 19 35 19 35 4 18 4 18 20 36 20 36 1 2 1 2 1 2 21 37 21 37 22 38 22 38 21 39 21 39 22 40 22 40 19 41 19 41 20 42 20 42 17 41 17 41 18 42 18 42 -0.2628 179.2067 -81.5437 41.3722 156.1771 47.9776 170.8935 -74.3017 116.7936 -67.3367 -11.7404 164.1293 -2.2364 178.7041 0.3037 -179.266 177.8868 55.8394 -60.2389 54.6373 -67.4101 176.5116 -60.5671 177.3855 61.3072 -77.6533 159.1296 42.2449 45.7703 -77.4468 165.6685 160.4134 37.1963 -79.6884 178.357 -59.5499 56.2903 -59.3796 62.7135 178.5537 56.6247 178.7178 -65.4419 177.8884 -2.9088 1.9932 -178.804 -179.6811 -2.0233 -3.7492 173.9086 176.2285 -61.0744 55.1181 53.7499 176.447 -67.3605 -61.4232 61.2739 177.4664 1.0898 -179.8658 -178.1606 0.8837 -179.8274 0.2262 -0.622 179.4316 2.6963 -177.7414 -175.1082 4.4541 178.8299 -2.9699 -3.5079 174.6922 162.1135 -18.5002 38.7458 -141.8679 -75.4878 103.8985 178.5598 -1.4833 -0.5323 179.4246 177.1444 -2.4334 -2.4408 177.9814 -0.0115 179.9654 179.9339 -0.0893 0.4516 179.7048 -177.7033 1.5499 -0.1133 179.9664 179.9322 0.0118 -0.6906 179.9945 178.8647 -0.4502 0.394 -179.6833 -179.5836 0.3391 1.728 -178.9374 -177.5471 1.7875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 258 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 13290 LenP2D= 41688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.56D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00160 0.00165 0.00328 0.00359 0.00408 0.00899 0.01408 0.01573 0.01611 0.01640 0.01659 0.01696 0.01820 0.01877 0.01885 0.01896 0.01946 0.01974 0.02035 0.02059 0.02083 0.02087 0.02178 0.02182 0.02226 0.02323 0.02354 0.03483 0.03518 0.03547 0.03698 0.04186 0.04548 0.04643 0.04773 0.04814 0.04862 0.05253 0.05445 0.08283 0.08285 0.08535 0.08883 0.09627 0.12167 0.12189 0.12357 0.12705 0.13274 0.14320 0.15659 0.15845 0.15952 0.15995 0.15999 0.16000 0.16003 0.16027 0.16172 0.21056 0.21715 0.21962 0.21976 0.22000 0.22265 0.22429 0.22452 0.22600 0.22944 0.24432 0.24643 0.24808 0.24978 0.25027 0.25159 0.25913 0.28868 0.29139 0.29268 0.29883 0.31918 0.32235 0.32261 0.32376 0.32508 0.32610 0.32678 0.32717 0.32766 0.32810 0.32985 0.33125 0.33812 0.34615 0.34656 0.34719 0.34809 0.34822 0.34909 0.35011 0.35101 0.36577 0.36833 0.36873 0.37626 0.38714 0.39070 0.39652 0.40253 0.41317 0.43134 0.43607 0.48625 0.48842 0.49971 0.50128 0.50534 0.51477 0.51927 0.52270 0.53345 0.97373 RFO step: Lambda=-1.03288140D-08. 1 2 3 0.00194245 0.00000573 0.00000000 0.00000507 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.65440 1.88202 2.36205 2.79144 2.62997 1.92748 2.59186 2.58969 2.92477 2.92070 2.09450 2.09391 2.91864 2.10040 2.09710 2.08768 2.09980 2.73676 2.72356 2.91071 2.09146 2.09127 2.75120 2.71705 2.76375 2.72278 2.86641 2.09384 2.09311 2.72057 2.72234 2.63575 2.07427 2.63288 2.06310 2.62946 2.06804 2.62762 2.06798 2.70973 2.07018 2.71118 2.07026 2.07035 2.07057 1.90602 2.23959 1.98797 2.01443 2.04643 1.99465 1.92136 1.89368 1.90910 1.87883 1.86100 1.95927 1.93259 1.90311 1.89772 1.91604 1.85206 1.93660 1.89878 1.94304 1.91328 1.89364 1.87748 2.06885 2.15291 2.06129 1.95873 1.91855 1.91548 1.91026 1.90856 1.84902 2.06749 2.15470 2.06081 2.05806 2.16889 2.05489 1.97103 1.93895 1.94390 1.87972 1.88225 1.84191 2.16112 2.04590 2.07600 2.16827 2.03886 2.07564 2.12105 2.11041 2.05158 2.12157 2.09400 2.06673 2.11666 2.03524 2.13128 2.11740 2.03368 2.13183 2.09789 2.09460 2.09062 2.10110 2.09177 2.09023 2.09314 2.10064 2.08933 2.09206 2.10018 2.09065 2.12785 1.93539 2.21995 0.00293 -3.13623 -2.44581 -0.33959 1.72641 0.37392 2.48014 -1.73704 2.58498 -0.57460 -0.23068 2.89293 -0.05512 3.10606 -0.00184 -3.11199 -3.08321 1.07541 -0.95608 1.04361 -1.08095 -3.11244 -0.98684 -3.11140 1.14029 -1.15893 3.02663 0.98093 1.00402 -1.09361 -3.13931 3.01960 0.92198 -1.12373 3.13725 -1.01566 1.01132 -1.00158 1.12869 -3.12751 1.01751 -3.13541 -1.10842 -3.12661 -0.00655 0.03201 -3.13111 3.07710 -0.12168 -0.08240 3.00200 -3.12301 -1.00884 1.03910 1.02520 3.13937 -1.09588 -0.99313 1.12103 -3.11422 0.04019 -3.12130 -3.08104 0.04065 3.12368 -0.03644 -0.03936 3.08370 0.07128 -3.10236 -3.01692 0.09262 3.13317 -0.05454 -0.06551 3.02996 -3.10729 0.03690 1.02846 -2.11054 -0.95174 2.19244 3.10812 -0.02995 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0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00030 0.00046 0.00084 0.00090 0.00080 0.00075 0.00081 0.00071 -0.00023 -0.00039 -0.00014 -0.00029 -0.00003 -0.00006 0.00005 0.00010 0.00113 0.00106 0.00103 0.00111 0.00103 0.00101 0.00113 0.00106 0.00103 0.00001 0.00010 -0.00006 0.00000 0.00010 -0.00006 0.00007 0.00017 0.00001 0.00042 0.00046 0.00043 0.00046 0.00050 0.00047 0.00049 0.00053 0.00051 -0.00001 -0.00002 0.00013 0.00013 0.00004 0.00001 -0.00011 -0.00014 0.00167 0.00124 0.00136 0.00170 0.00127 0.00138 0.00167 0.00124 0.00136 -0.00006 -0.00003 -0.00006 -0.00003 0.00005 0.00004 0.00005 0.00004 0.00001 -0.00003 0.00005 0.00000 0.00003 -0.00005 -0.00001 -0.00008 0.00336 0.00354 0.00373 0.00391 0.00372 0.00390 0.00003 0.00006 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00008 0.00005 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00002 -0.00005 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00003 -0.00003 -0.00004 -0.00005 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00004 0.00000 -0.00002 -0.00004 0.00001 -0.00002 0.00000 -0.00008 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00007 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00006 0.00000 0.00001 -0.00003 0.00001 -0.00006 0.00002 0.00005 0.00003 0.00007 0.00002 -0.00007 -0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00006 0.00004 0.00004 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00006 0.00006 -0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00005 -0.00006 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00008 0.00005 -0.00003 -0.00008 -0.00041 -0.00044 -0.00041 -0.00026 -0.00029 -0.00026 0.00017 0.00025 0.00002 0.00010 0.00014 0.00010 -0.00009 0.00000 0.00052 0.00061 0.00056 0.00048 0.00057 0.00053 0.00048 0.00056 0.00052 0.00055 0.00049 0.00056 0.00057 0.00051 0.00059 0.00054 0.00048 0.00056 0.00040 0.00039 0.00039 0.00033 0.00031 0.00032 0.00037 0.00035 0.00036 -0.00001 -0.00002 -0.00009 -0.00010 0.00006 0.00007 0.00014 0.00015 -0.00013 -0.00007 -0.00018 -0.00013 -0.00007 -0.00018 -0.00010 -0.00004 -0.00015 -0.00005 0.00000 -0.00005 0.00000 -0.00001 0.00006 -0.00001 0.00005 -0.00005 -0.00014 -0.00006 -0.00016 0.00008 0.00013 0.00010 0.00015 0.00049 0.00044 0.00047 0.00042 0.00049 0.00043 0.00004 0.00002 0.00000 -0.00003 0.00003 -0.00005 0.00011 0.00004 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00001 -0.00005 -0.00004 0.00001 0.00003 0.00004 0.00005 -0.00001 -0.00002 0.00007 0.00006 -0.00002 -0.00004 -0.00002 -0.00003 -0.00005 -0.00005 -0.00005 -0.00005 0.00003 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00006 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 -0.00001 0.00005 0.00000 -0.00005 0.00000 -0.00003 0.00007 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00004 0.00008 0.00003 -0.00008 -0.00008 0.00005 0.00005 0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00003 0.00004 0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00015 0.00019 -0.00017 0.00020 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00006 0.00027 0.00039 0.00043 0.00046 0.00039 0.00049 0.00052 0.00046 -0.00007 -0.00014 -0.00012 -0.00019 0.00012 0.00003 -0.00004 0.00009 0.00165 0.00167 0.00159 0.00159 0.00161 0.00153 0.00161 0.00162 0.00155 0.00055 0.00059 0.00051 0.00057 0.00061 0.00053 0.00061 0.00065 0.00057 0.00082 0.00084 0.00082 0.00078 0.00081 0.00079 0.00086 0.00088 0.00086 -0.00003 -0.00003 0.00004 0.00003 0.00010 0.00008 0.00003 0.00001 0.00154 0.00117 0.00118 0.00157 0.00119 0.00120 0.00157 0.00119 0.00120 -0.00012 -0.00003 -0.00011 -0.00003 0.00004 0.00010 0.00004 0.00009 -0.00003 -0.00017 -0.00001 -0.00015 0.00011 0.00008 0.00009 0.00006 0.00385 0.00398 0.00420 0.00433 0.00421 0.00433 0.00007 0.00007 -0.00001 -0.00001 0.00000 -0.00005 0.00012 0.00008 -0.00001 0.00001 -0.00007 -0.00004 0.00001 -0.00002 0.00003 0.00000 0.00003 0.00003 0.00003 0.00002 -0.00003 0.00000 0.00002 0.00005 -0.00002 -0.00002 -0.00005 -0.00004 -0.00004 -0.00007 -0.00001 -0.00004 2.65443 1.88202 2.36205 2.79146 2.62993 1.92748 2.59187 2.58969 2.92480 2.92069 2.09448 2.09391 2.91865 2.10039 2.09712 2.08765 2.09980 2.73674 2.72354 2.91070 2.09146 2.09123 2.75119 2.71704 2.76375 2.72277 2.86638 2.09390 2.09305 2.72058 2.72235 2.63576 2.07427 2.63288 2.06312 2.62946 2.06804 2.62762 2.06798 2.70973 2.07017 2.71118 2.07025 2.07035 2.07057 1.90595 2.23956 1.98797 2.01448 2.04642 1.99460 1.92136 1.89366 1.90917 1.87883 1.86100 1.95927 1.93256 1.90310 1.89772 1.91600 1.85214 1.93663 1.89870 1.94296 1.91333 1.89369 1.87751 2.06886 2.15289 2.06130 1.95870 1.91852 1.91552 1.91032 1.90855 1.84900 2.06749 2.15470 2.06081 2.05805 2.16889 2.05489 1.97098 1.93880 1.94409 1.87955 1.88245 1.84190 2.16111 2.04590 2.07601 2.16828 2.03885 2.07564 2.12105 2.11043 2.05157 2.12157 2.09401 2.06671 2.11666 2.03523 2.13129 2.11740 2.03367 2.13184 2.09790 2.09458 2.09063 2.10111 2.09174 2.09025 2.09313 2.10063 2.08934 2.09205 2.10018 2.09066 2.12784 1.93534 2.22000 0.00320 -3.13585 -2.44539 -0.33913 1.72680 0.37441 2.48067 -1.73659 2.58491 -0.57473 -0.23080 2.89274 -0.05500 3.10609 -0.00188 -3.11190 -3.08156 1.07708 -0.95448 1.04520 -1.07935 -3.11091 -0.98523 -3.10978 1.14184 -1.15838 3.02722 0.98143 1.00459 -1.09299 -3.13878 3.02021 0.92263 -1.12316 3.13807 -1.01482 1.01214 -1.00080 1.12950 -3.12672 1.01837 -3.13453 -1.10756 -3.12664 -0.00658 0.03205 -3.13108 3.07720 -0.12160 -0.08237 3.00201 -3.12147 -1.00767 1.04028 1.02676 3.14056 -1.09468 -0.99157 1.12223 -3.11301 0.04008 -3.12133 -3.08115 0.04062 3.12372 -0.03634 -0.03933 3.08380 0.07125 -3.10253 -3.01693 0.09247 3.13328 -0.05446 -0.06542 3.03002 -3.10344 0.04087 1.03266 -2.10622 -0.94754 2.19677 3.10819 -0.02988 -0.01489 3.13023 3.05741 -0.05959 -0.05436 3.11182 0.01121 3.13957 -3.11251 0.01585 -0.00256 3.12513 -3.09870 0.02898 -0.01387 3.14110 3.12400 -0.00422 -0.01460 -3.12993 3.10101 -0.01432 0.01612 -3.13877 -3.11228 0.01602 0.04416 -3.12356 -3.08354 0.03193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.019950 0.001943 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.979240e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 43 23 7 8 32 13 14 6 7 24 25 9 26 27 28 29 10 11 12 30 31 13 15 14 16 23 33 34 17 18 19 35 20 36 21 37 22 38 21 39 22 40 41 42 1.4046 0.9959 1.2499 1.4772 1.3917 1.02 1.3716 1.3704 1.5477 1.5456 1.1084 1.1081 1.5445 1.1115 1.1097 1.1048 1.1112 1.4482 1.4412 1.5403 1.1068 1.1067 1.4559 1.4378 1.4625 1.4408 1.5168 1.108 1.1076 1.4397 1.4406 1.3948 1.0977 1.3933 1.0917 1.3915 1.0944 1.3905 1.0943 1.4339 1.0955 1.4347 1.0955 1.0956 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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 23 7 7 8 13 6 6 6 7 7 24 5 5 5 9 9 26 3 3 3 5 5 28 3 3 10 6 6 6 12 12 30 8 8 13 8 8 14 9 9 9 23 23 33 4 4 10 4 4 11 10 10 19 11 11 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 2 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 43 8 32 32 14 7 24 25 24 25 25 9 26 27 26 27 27 5 28 29 28 29 29 10 11 11 12 30 31 30 31 31 13 15 15 14 16 16 23 33 34 33 34 34 10 17 17 11 18 18 19 35 35 20 36 36 21 37 37 22 38 38 21 39 39 22 40 40 19 41 41 20 42 42 2 12 12 109.2068 128.3191 113.9025 115.4181 117.2516 114.2847 110.086 108.5001 109.3832 107.6489 106.6277 112.2577 110.7295 109.0401 108.7315 109.781 106.1152 110.9589 108.7921 111.3282 109.6229 108.4975 107.5719 118.5364 123.3528 118.1032 112.2268 109.9247 109.7488 109.45 109.3525 105.9412 118.4582 123.455 118.0758 117.9183 124.268 117.7364 112.9319 111.0936 111.3773 107.6998 107.8449 105.5338 123.8229 117.2217 118.9462 124.2327 116.8181 118.9253 121.5273 120.9177 117.5469 121.557 119.9771 118.4148 121.2758 116.6106 122.1132 121.3183 116.5211 122.1449 120.2005 120.0116 119.7836 120.3842 119.8495 119.7615 119.928 120.3577 119.7099 119.8661 120.3315 119.7854 121.9166 110.8897 127.1935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 43 43 8 8 8 32 32 32 7 7 32 32 14 14 13 13 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 3 3 11 11 3 3 10 10 6 6 6 30 30 30 31 31 31 8 8 15 15 8 8 13 13 8 8 16 16 8 8 14 14 9 9 33 33 34 34 4 4 10 10 4 4 11 11 10 10 35 35 11 11 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 23 23 7 7 7 7 7 7 8 8 8 8 13 13 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 23 23 23 23 23 23 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 2 12 5 28 29 5 28 29 10 11 10 11 10 17 11 18 9 26 27 9 26 27 9 26 27 3 28 29 3 28 29 3 28 29 12 30 31 12 30 31 12 30 31 13 15 13 15 14 16 14 16 23 33 34 23 33 34 23 33 34 4 17 4 17 19 35 19 35 4 18 4 18 20 36 20 36 1 2 1 2 1 2 21 37 21 37 22 38 22 38 21 39 21 39 22 40 22 40 19 41 19 41 20 42 20 42 17 41 17 41 18 42 18 0.1676 -179.693 -140.1348 -19.4569 98.916 21.4239 142.1018 -99.5253 148.1083 -32.922 -13.2167 165.7529 -3.158 177.9641 -0.1052 -178.3041 -176.6549 61.6165 -54.7792 59.7945 -61.934 -178.3298 -56.5417 -178.2702 65.334 -66.4019 173.413 56.2029 57.5261 -62.659 -179.8691 173.0105 52.8253 -64.3848 179.7512 -58.1933 57.9444 -57.3864 64.669 -179.1933 58.2988 -179.6457 -63.508 -179.1417 -0.3751 1.834 -179.3994 176.3049 -6.9716 -4.7213 172.0022 -178.9352 -57.8024 59.5358 58.7395 179.8724 -62.7895 -56.9024 64.2304 -178.4314 2.3029 -178.8374 -176.5308 2.3289 178.9738 -2.0878 -2.2552 176.6831 4.0842 -177.7524 -172.8568 5.3067 179.5175 -3.1252 -3.7535 173.6038 -178.0346 2.114 58.9263 -120.9252 -54.5309 125.6177 178.0821 -1.716 -0.8526 179.3493 175.1772 -3.4119 -3.1215 178.2894 0.6427 179.8836 -178.33 0.9108 -0.1471 179.0578 -177.5444 1.6605 -0.7969 179.97 178.99 -0.2432 -0.8353 -179.3319 177.6737 -0.8229 0.9249 -179.837 -178.3177 0.9204 2.5323 -178.9628 -176.6733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:6,9,19,20,21,22,5,15,16,17,18,12,7,10,11,13,14,23,8,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:43OO1NN2CCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6;s8;s8;s9;s4s10;s4s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s1s2s12;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236845 0.000000 7.947119 7.296471 0.000000 10.885119 9.517643 4.279523 0.000000 6.172117 5.324724 2.535557 5.614196 0.000000 4.866777 4.418049 3.234255 6.718832 1.533107 0.000000 7.416806 6.776206 1.492459 5.135117 1.537873 2.554001 0.000000 8.793385 7.833554 1.430853 2.848961 3.260130 4.226570 2.484905 0.000000 3.683758 2.916802 4.574319 7.483956 2.528301 1.533149 3.908467 5.328983 0.000000 8.682945 7.558176 2.478958 2.456455 3.867755 4.614274 3.564944 1.420868 5.431731 0.000000 10.019458 8.989046 2.466511 2.460649 4.125087 5.324526 3.143588 1.419039 6.442056 2.450067 0.000000 2.348896 2.466608 5.610718 8.738537 3.890617 2.529630 5.083501 6.498113 1.532122 6.520845 7.707401 0.000000 9.833273 8.508305 3.775121 1.360482 5.048889 5.928811 4.770477 2.453240 6.607868 1.437174 2.795273 7.750878 0.000000 10.965701 9.727503 3.766538 1.362415 5.221831 6.459481 4.467478 2.450078 7.407126 2.791317 1.438310 8.715669 2.341239 0.000000 7.696384 6.655759 2.954943 3.735110 3.925748 4.205454 3.987146 2.524245 4.817990 1.440445 3.798716 5.674894 2.465487 4.227895 0.000000 10.565883 9.700789 2.938621 3.737027 4.491078 5.719448 3.219527 2.525209 6.974036 3.798458 1.440465 8.225749 4.228910 2.465802 5.043493 0.000000 10.070238 8.639529 4.971300 2.406231 6.021610 6.714525 5.977462 3.779822 7.160271 2.493054 4.244785 8.181901 1.449709 3.656425 2.824174 5.676662 0.000000 12.235851 10.963850 4.958689 2.405157 6.313537 7.651979 5.473702 3.775505 8.614763 4.239507 2.492707 9.976135 3.653755 1.448280 5.675132 2.824956 4.809480 0.000000 8.007504 6.835941 4.317591 4.181599 5.064003 5.218737 5.307883 3.760098 5.531606 2.443566 4.892270 6.244808 2.822422 5.012126 1.363355 6.230658 2.431391 6.414622 0.000000 11.819294 10.881848 4.301653 4.181296 5.676676 6.983967 4.468357 3.759778 8.190535 4.890408 2.443014 9.492160 5.010851 2.821115 6.230747 1.364077 6.414048 2.430938 7.328995 0.000000 9.254023 7.888430 5.174252 3.650324 6.022755 6.418810 6.186566 4.261769 6.701616 2.841958 5.074610 7.530894 2.436917 4.776851 2.433316 6.501001 1.360658 6.042674 1.438049 7.407900 0.000000 12.605170 11.467151 5.158668 3.650168 6.492020 7.863190 5.466514 4.258878 8.942149 5.071072 2.841192 10.304253 4.775213 2.435981 6.500745 2.433615 6.042875 1.361423 7.408950 1.436907 7.207773 0.000000 1.380531 1.206782 6.901356 9.613345 5.028017 3.858459 6.369657 7.634204 2.500012 7.489382 8.835327 1.498443 8.589531 9.718305 6.563659 9.446446 8.840191 10.978043 6.895641 10.679018 8.089843 11.392276 0.000000 6.384946 5.197699 2.700110 4.906431 1.109625 2.182294 2.182491 2.949528 2.739707 3.221290 3.870441 4.182681 4.264628 4.731056 3.270519 4.551239 5.120071 5.897212 4.279467 5.701776 5.121777 6.290101 5.120405 0.000000 6.308320 5.397987 3.450039 6.205309 1.108806 2.173855 2.169227 4.070838 2.777068 4.753171 4.679330 4.186021 5.797219 5.716682 4.927004 4.854010 6.789539 6.642481 6.008919 5.882149 6.873035 6.703013 5.177487 1.760173 0.000000 5.070156 4.755337 2.924586 6.482265 2.179596 1.107027 2.778137 3.948128 2.174883 4.176427 5.207466 2.771564 5.560047 6.329475 3.554628 5.731308 6.264724 7.617456 4.549707 7.065113 5.853070 7.916238 4.139099 2.574355 3.094907 0.000000 4.941062 4.916843 3.675634 7.518482 2.174339 1.108354 2.805544 4.869326 2.177497 5.460367 5.856471 2.752109 6.812307 7.108356 5.133570 6.006058 7.688068 8.218477 6.208077 7.237828 7.431673 8.264717 4.166241 3.097632 2.517416 1.766172 0.000000 8.272310 7.489859 2.144596 4.917320 2.177262 3.480141 1.113216 2.648925 4.686172 3.878248 2.782826 5.975367 4.844434 4.046061 4.611473 2.568505 6.156957 4.826730 5.903861 3.649149 6.582663 4.663624 7.181718 2.634954 2.365159 3.846196 3.688284 0.000000 7.397293 7.082557 2.101589 6.099266 2.196278 2.694975 1.114224 3.357422 4.166715 4.478615 3.947040 5.114751 5.740520 5.348258 4.780883 3.724289 6.947120 6.270777 6.113817 4.919837 7.093126 6.091836 6.505763 3.102700 2.656896 2.908807 2.497655 1.782595 0.000000 4.040618 2.719515 4.645946 6.957491 2.780704 2.184627 4.203717 5.126987 1.110866 4.967121 6.273083 2.175194 6.010497 7.062787 4.262757 7.008558 6.397289 8.313335 4.783485 8.208535 5.873446 8.798565 2.704113 2.527198 3.139228 2.539689 3.102484 4.926041 4.703349 0.000000 3.904340 2.998345 5.139525 7.905302 2.752047 2.181673 4.205276 5.846603 1.109145 6.067465 6.798184 2.174546 7.161596 7.741788 5.634390 7.213082 7.774718 8.838507 6.369401 8.333255 7.430763 9.085542 2.764506 3.027487 2.537598 3.097454 2.557636 4.780799 4.452774 1.763659 0.000000 7.303716 6.776379 1.029994 4.767420 2.678285 2.887150 2.086822 2.056440 4.176271 2.572553 3.327753 5.016377 3.993209 4.496243 2.513838 3.934236 4.971064 5.787877 3.832888 5.295361 4.904087 6.099768 6.317277 2.813041 3.739562 2.259652 3.397882 2.999060 2.492516 4.229767 4.926502 0.000000 2.471741 3.248905 5.927260 9.404660 4.214883 2.805722 5.254990 6.978822 2.193648 7.189387 8.125030 1.113006 8.485937 9.244526 6.441038 8.467546 9.036285 10.451549 7.136385 9.716757 8.450260 10.647903 2.149284 4.751336 4.388180 3.154620 2.566106 6.131447 5.058359 3.108720 2.540083 5.384352 0.000000 2.732175 3.069581 5.443056 8.595759 4.198880 2.756677 5.199580 6.340609 2.192118 6.251593 7.646219 1.113145 7.512977 8.648506 5.247733 8.242524 7.865912 9.976994 5.744776 9.561936 7.106777 10.363903 2.134351 4.429494 4.740180 2.534426 3.045533 6.199613 5.213780 2.578992 3.106977 4.686643 1.764316 0.000000 6.868749 6.067337 2.617854 4.625306 3.411882 3.373089 3.540138 2.758173 4.078886 2.181029 4.165081 4.800037 3.448930 4.890491 1.090579 5.208777 3.914745 6.326500 2.133626 6.500222 3.428009 6.985818 5.811803 2.996324 4.486659 2.574933 4.240706 4.374879 4.164723 3.692850 4.992316 1.871617 5.498359 4.304687 0.000000 10.082215 9.423679 2.599234 4.623841 4.134217 5.219169 2.684941 2.758509 6.586360 4.161795 2.179411 7.743558 4.887251 3.447345 5.203988 1.091437 6.322389 3.915525 6.493766 2.137977 6.979789 3.430371 9.047859 4.451534 4.499688 5.246905 5.331572 2.143738 2.902755 6.783761 6.831936 3.574083 7.862190 7.761135 5.140083 0.000000 11.052737 9.529513 5.913317 2.594336 6.959144 7.736777 6.886963 4.629188 8.147066 3.463097 4.837296 9.203307 2.178036 3.953809 3.915404 6.224377 1.091693 4.851693 3.440669 6.771155 2.154032 6.174130 9.803764 6.030616 7.655337 7.331643 8.712354 6.950559 7.879496 7.350250 8.704182 5.996918 10.073081 8.916779 5.005970 6.988705 0.000000 12.967389 11.578004 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3.985693 2.927812 6.062005 5.006432 4.239282 4.669968 2.725589 6.306652 5.028916 6.014163 3.854047 6.731350 4.881690 7.286203 2.528872 2.437980 3.903190 3.782758 0.000000 7.614944 7.062218 2.147250 5.892050 2.170989 2.805563 1.111165 3.185082 4.223185 4.506073 3.515012 5.245837 5.678658 4.975849 5.038284 3.047840 6.968737 5.771462 6.431307 4.228998 7.287964 5.482395 6.614334 3.088944 2.500842 3.189320 2.552573 1.787839 0.000000 4.074191 2.854593 4.687240 8.603899 2.802283 2.185256 4.268654 5.916370 1.106751 6.328253 7.066244 2.175463 7.731453 8.301063 5.712680 7.333793 8.438210 9.486414 6.644094 8.639258 7.983169 9.638152 2.788667 2.599219 3.094008 2.538770 3.102149 4.928428 4.774993 0.000000 4.082644 2.805584 5.094820 9.273939 2.797538 2.182924 4.230116 6.437060 1.106653 7.180022 7.355037 2.174132 8.593140 8.722189 6.841572 7.273574 9.502756 9.746143 7.949468 8.472085 9.234333 9.643961 2.772869 3.147377 2.538895 3.092340 2.543090 4.852559 4.389807 1.767019 0.000000 7.161601 6.811619 1.019981 4.808713 2.533100 2.717188 2.107925 2.048371 4.043082 2.557846 3.364860 4.886923 4.001210 4.532905 2.482257 4.007685 4.956755 5.824358 3.829152 5.397428 4.898576 6.181553 6.264540 2.636941 3.609885 2.122986 3.209753 2.923789 2.743264 4.132202 4.787119 0.000000 2.636366 3.161395 5.745174 9.974045 4.254562 2.811519 5.290440 7.106747 2.197404 7.723538 8.129198 1.108015 9.173207 9.505925 7.210705 8.085712 9.977570 10.603528 8.212277 9.336851 9.567278 10.538106 2.133180 4.805789 4.429687 3.111330 2.590587 6.236752 5.142016 3.104889 2.556738 5.192266 0.000000 2.604627 3.185534 5.408005 9.375497 4.270682 2.829256 5.338712 6.660066 2.200689 6.960062 7.889841 1.107624 8.392557 9.142170 6.170413 8.160120 8.990018 10.386142 6.975529 9.508612 8.385473 10.553082 2.134791 4.476884 4.778246 2.584417 3.157957 6.311449 5.492647 2.552726 3.105896 4.617498 1.764049 0.000000 7.620469 7.333692 2.616790 4.688785 3.964419 4.028611 3.828217 2.813094 4.959425 2.212215 4.237417 5.630585 3.488823 4.949004 1.097655 5.301001 3.926209 6.378635 2.136900 6.616475 3.431927 7.084297 6.824496 3.585076 5.052948 3.178470 4.746736 4.413490 4.599912 4.686849 5.865333 1.877022 6.172687 5.086490 0.000000 9.677775 9.126391 2.747796 4.679384 3.952096 4.816044 2.446797 2.809177 6.265215 4.230452 2.199965 7.302801 4.940868 3.480795 5.283975 1.091748 6.364734 3.922388 6.598773 2.140261 7.065873 3.433622 8.693534 4.563700 4.254530 4.977254 4.616329 2.265784 2.107021 6.689447 6.442333 3.703502 7.199257 7.440850 5.282758 0.000000 12.633951 12.265613 5.881140 2.568812 8.054639 8.655941 7.171036 4.656690 9.793439 3.466088 4.847111 10.608141 2.163720 3.934491 3.923579 6.224948 1.094359 4.823985 3.454791 6.778619 2.180074 6.178257 11.831361 7.658370 8.966140 7.970384 9.178348 7.116318 7.839867 9.502638 10.544284 5.986890 11.050406 10.081766 5.020165 7.017409 0.000000 13.801784 13.178634 5.921360 2.559991 7.945838 8.966524 6.556272 4.648776 10.357162 4.833232 3.472003 11.446500 3.928057 2.163510 6.218503 3.925979 4.821303 1.094328 6.781522 3.454136 6.179646 2.179495 12.810798 7.946885 8.462128 8.738869 9.131563 6.036313 6.840667 10.389084 10.738396 6.694164 11.599034 11.297325 7.029019 5.015904 4.603196 0.000000 9.034209 8.907882 4.954294 5.317990 6.332475 6.319485 6.234043 4.700713 6.993706 3.462317 5.932127 7.441427 3.949666 6.123442 2.161946 7.228136 3.433871 7.526506 1.095490 8.401738 2.194722 8.536842 8.423668 5.776049 7.393717 5.387282 7.075209 6.691456 7.020043 6.518926 7.968214 4.305517 8.094255 6.689815 2.450525 7.436345 4.360324 7.876278 0.000000 12.037245 11.407408 5.080510 5.311716 6.234553 7.212659 4.792012 4.703212 8.606683 5.930758 3.463121 9.679328 6.120687 3.948571 7.224608 2.158885 7.518965 3.432488 8.399168 1.095532 8.529327 2.195211 11.036920 6.773648 6.320736 7.433388 6.942771 4.265856 4.434505 9.027327 8.647704 6.067782 9.508315 9.873825 7.454939 2.458220 7.868732 4.359147 9.362206 0.000000 11.514821 11.314832 6.224406 4.561717 8.070554 8.345808 7.596913 5.410983 9.216108 3.963474 6.192713 9.801673 3.461806 5.773919 3.439076 7.621705 2.162716 6.955733 2.194000 8.501865 1.095583 8.212069 10.860228 7.527888 9.091596 7.482946 9.018215 7.803477 8.363315 8.774133 10.117182 5.911260 10.384973 9.100110 4.322715 8.155811 2.526981 6.952290 2.521111 9.566869 0.000000 13.932209 13.259224 6.314759 4.554296 7.926526 9.001221 6.453043 5.408538 10.415951 6.186371 3.968535 11.538538 5.770347 3.462198 7.619916 3.440435 6.951438 2.161659 8.505955 2.195606 8.211375 1.095698 12.911144 8.198672 8.172790 9.031403 8.925511 5.820693 6.407062 10.651963 10.582157 7.265493 11.506406 11.590682 8.176085 4.326961 6.948141 2.526167 9.575927 2.522982 9.113233 0.000000 0.995924 2.396144 8.759127 12.803559 7.075712 5.813565 8.398387 10.058834 4.511463 10.385891 11.241105 3.274989 11.815788 12.534581 9.534694 11.377014 12.357362 13.737670 10.214669 12.671952 11.647442 13.805850 1.971126 7.213401 7.156535 5.965090 5.988288 9.241458 8.480259 4.681393 4.680665 8.044576 3.546287 3.526552 8.438160 10.559091 13.451316 14.675455 9.760334 12.903868 12.261123 14.806988 0.000000 0.4099145 0.0981787 0.0811050 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= 258 259 261 261 261 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 12838 LenP2D= 40109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.57D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 255 255 255 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -994.267700556511 -994.409904049350 -0.142203492840 -994.540019086147 -0.130115036797 -993.632832335695 0.907186750452 -994.583132490138 -0.950300154443 -994.673739726053 -0.090607235915 -994.676025499195 -0.002285773142 -994.676692322956 -0.000666823761 -994.676798817888 -0.000106494932 -994.676824685685 -0.000025867796 -994.676630032846 0.000194652838 -994.676630168698 -0.000000135851 -994.676630292826 -0.000000124128 -994.676630448180 -0.000000155354 -994.676630495203 -0.000000047023 -994.676630497942 -0.000000002738 -994.676630498091 -0.000000000149 -994.676630498124 -0.000000000033 -994.676630498174 -0.000000000050 -994.676630498 19 9.904822506340e+02 -5.852277964228e+03 2.099038936940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46691366e+00 -6.16905155e-01 7.24391207e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024660737 -0.002621100 0.019436625 0.025846264 0.020172311 -0.062655385 0.005416059 0.004179832 -0.013590847 0.010848571 0.005204492 -0.006680166 0.001590866 -0.002700261 -0.002364181 -0.000446971 -0.001796929 -0.004165686 0.003572489 -0.014322033 0.005557477 -0.013374409 -0.004302421 0.016515669 0.001626735 0.003853732 -0.000905997 -0.006706712 0.007149587 0.001992024 0.002649493 -0.009863641 0.001675428 0.007038453 -0.005736180 0.004744750 0.008283155 0.007272711 -0.005868034 0.008358695 0.001072933 -0.006953009 0.000519139 -0.023488157 0.006700026 -0.021408507 0.011519692 0.006181032 0.017109502 -0.019863110 -0.002396055 -0.005382070 0.024011323 -0.005422881 0.001688153 0.021174855 -0.006330547 0.017638649 -0.010242213 -0.005071653 -0.018601441 0.015492910 0.004550786 0.001830434 -0.023064853 0.006183419 -0.021156333 -0.013055998 0.046152359 0.000909285 0.000154783 0.001890309 -0.001787342 -0.000885282 0.001535543 0.000127344 0.003297665 0.001080264 -0.000089988 -0.001308711 -0.000162270 -0.001857197 0.006979775 0.004321111 -0.001042166 0.000396941 -0.004717372 -0.000711861 -0.001375160 0.002255517 0.000154784 -0.000468189 0.001874255 0.002733490 -0.002947721 0.001761664 0.000109544 0.004128252 -0.004065698 -0.000389159 -0.000253788 -0.003389024 -0.005534033 0.001867785 0.000976810 -0.000379135 -0.001105696 0.002167838 0.001647719 -0.000687224 -0.000746774 0.000791748 0.001909769 -0.000670337 -0.004645718 0.001752581 0.001478288 -0.000916957 -0.004494473 0.002775757 0.001175143 0.003568293 -0.001629081 0.003896902 -0.001272986 -0.001398545 0.003528124 0.000695907 -0.002623407 0.062655385 0.010977763 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -994.691680113052 -994.691723510593 -0.000043397541 -994.691744313875 -0.000020803282 -994.691740605313 0.000003708562 -994.691744952518 -0.000004347206 -994.691745041356 -0.000000088838 -994.691745104178 -0.000000062822 -994.691745112546 -0.000000008368 -994.691745113333 -0.000000000787 -994.691745113405 -0.000000000071 -994.691745113448 -0.000000000043 -994.691745113 11 9.897090330985e+02 -5.746737758243e+03 2.046646423461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13238 0.85936 0.95500 0.89015 1.01610 1.23643 1.18955 0.23016 0.48433 0.42199 1.13255 0.85916 0.97838 0.85327 1.27588 1.04190 1.05561 0.42605 0.37486 0.23115 1.15907 0.83122 0.81080 0.75079 0.95817 0.97712 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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 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.415447 -0.228798 -0.414599 -0.057401 -0.441972 -0.352802 -0.396387 0.297701 -0.363253 0.242111 0.212166 -0.488270 -0.099096 -0.092179 -0.340505 -0.295315 -0.314500 -0.321091 -0.288759 -0.300293 -0.236156 -0.233845 0.174516 0.223120 0.210021 0.175881 0.201593 0.261484 0.202454 0.220269 0.220015 0.294408 0.253511 0.252261 0.182073 0.240551 0.264863 0.264048 0.225094 0.224844 0.230039 0.229151 0.378498 0.00000 -1.82884171e+00 -4.40702556e-01 4.57038403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6485 -1.1202 1.1617 4.9206 -141.2655 -120.6149 -146.6813 -7.1374 -8.8386 -3.6103 -5.0783 15.5723 -10.4941 -7.1374 -8.8386 -3.6103 -104.8147 25.3413 43.1759 23.6684 13.1057 79.9842 26.6149 -0.4857 12.7734 7.1523 -11185.8018 -2927.4335 -417.2390 -572.4461 -694.9929 -19.7222 46.5375 -311.8934 139.5763 -2463.3247 -2579.6954 -659.7099 -88.0252 -67.4845 -10.3253 0 -994.6917451 6.996E-9 6.303E-6 -3.775564,11.577657,-7.802093,-5.3064725,-6.5712941,-2.684174 C01 [X(C19H20N2O2)] -1.8288417 -0.4407026 0.4570384 @ 0.000001477 0.000004899 0.000010897 -0.000002090 0.000005272 0.000004298 0.000018755 -0.000002015 0.000013226 0.000002919 -0.000000167 0.000006717 0.000005541 0.000004551 -0.000010751 -0.000005767 0.000009712 0.000010339 -0.000004739 -0.000007096 -0.000002788 -0.000011264 -0.000007091 -0.000008314 -0.000008312 0.000000418 -0.000011927 0.000001092 0.000001373 0.000003766 -0.000005280 -0.000002558 0.000004833 -0.000015782 0.000005489 -0.000000928 -0.000005530 0.000002224 -0.000001702 -0.000004319 -0.000000301 -0.000010082 0.000001950 -0.000007162 0.000003408 0.000000791 0.000008433 -0.000010703 0.000001053 0.000001052 0.000006035 0.000002176 -0.000002562 0.000004265 0.000004479 0.000006807 0.000005633 0.000006203 -0.000001070 -0.000006220 -0.000004648 0.000000479 0.000009260 -0.000001185 -0.000001939 -0.000007942 0.000014707 -0.000023204 -0.000016211 -0.000003270 0.000001393 0.000000218 -0.000001844 0.000004686 -0.000005927 -0.000000122 -0.000001448 -0.000004043 0.000005253 -0.000005350 -0.000002822 0.000002573 0.000007100 0.000000236 0.000006660 0.000004047 -0.000000480 -0.000002340 -0.000007242 -0.000000409 0.000001043 0.000011232 -0.000002241 -0.000001072 -0.000003335 -0.000001390 0.000001028 0.000001232 0.000004814 0.000002987 -0.000002984 0.000010884 -0.000001473 0.000002132 0.000006410 -0.000003535 -0.000006522 -0.000007320 -0.000001404 0.000001490 0.000006368 -0.000001053 0.000000453 -0.000003054 -0.000002437 -0.000002783 0.000009113 -0.000003519 -0.000000140 -0.000008610 0.000002035 -0.000000322 0.000008353 0.000001125 0.000001966 -0.000005757 0.000007137 -0.000001145 0.000000547 288.2154999999998 AuxInfo=1/0/N:6,9,19,20,21,22,5,15,16,17,18,12,7,10,11,13,14,23,8,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:43OO1NN2CCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6;s8;s8;s9;s4s10;s4s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s1s2s12;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000189837 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:6,9,19,20,21,22,5,15,16,17,18,12,7,10,11,13,14,23,8,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:43OO1NN2CCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6;s8;s8;s9;s4s10;s4s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s1s2s12;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26719.inp" -scrdir="/scratch/" chk=000189837-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 000189837 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000174 0.000042 0.099340 0.026341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.194342e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1715.6905117004 270 632 270 82 82 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:6,9,19,20,21,22,5,15,16,17,18,12,7,10,11,13,14,23,8,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:43OO1NN2CCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6;s8;s8;s9;s4s10;s4s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s1s2s12;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322035 0.000000 7.881545 7.388965 0.000000 11.941340 11.431443 4.303280 0.000000 6.310849 5.343468 2.490805 6.548838 0.000000 4.967669 4.435228 3.111550 7.380118 1.547723 0.000000 7.564971 6.822888 1.477169 5.360440 1.545569 2.598432 0.000000 9.183780 8.686298 1.391720 2.912900 3.750166 4.490962 2.582301 0.000000 3.782668 2.903875 4.532242 8.699548 2.567432 1.544477 3.963894 5.871056 0.000000 9.532211 9.117557 2.441302 2.494729 4.663083 5.231268 3.802964 1.448229 6.466072 0.000000 10.360373 9.799166 2.493918 2.504385 4.593319 5.508970 3.171779 1.441245 6.936941 2.478105 0.000000 2.406925 2.481008 5.528899 9.684821 3.941035 2.560789 5.158226 6.864306 1.540279 7.348212 7.993207 0.000000 10.967575 10.537466 3.760439 1.371554 6.005910 6.669501 5.028207 2.495263 7.905782 1.455871 2.821201 8.801768 0.000000 11.659137 11.091417 3.791923 1.370405 5.941663 6.876019 4.587355 2.487963 8.268066 2.810249 1.462514 9.319514 2.341044 0.000000 8.714442 8.406600 2.905811 3.765658 4.695376 4.962292 4.265918 2.541743 5.985344 1.437799 3.824958 6.707580 2.481361 4.243160 0.000000 10.494851 9.908192 3.021205 3.769699 4.624544 5.580262 3.094524 2.547881 7.031218 3.830809 1.440832 8.104980 4.250930 2.485232 5.079292 0.000000 11.539896 11.187439 4.935248 2.400058 7.073216 7.611845 6.267887 3.807486 8.727665 2.494202 4.260361 9.521565 1.439667 3.647395 2.829815 5.687159 0.000000 12.860185 12.240315 4.989669 2.394724 6.966155 7.985447 5.537735 3.801681 9.395634 4.250786 2.500472 10.488545 3.645191 1.440601 5.682681 2.832328 4.793374 0.000000 9.439770 9.218053 4.300128 4.223270 5.985871 6.165125 5.650897 3.813178 7.036010 2.471834 4.948048 7.634906 2.854344 5.047776 1.394780 6.292454 2.446052 6.441072 0.000000 11.795302 11.168581 4.411397 4.218732 5.880256 6.888878 4.380971 3.813861 8.316947 4.946173 2.473533 9.408897 5.046977 2.853823 6.289385 1.393263 6.437250 2.445121 7.409798 0.000000 10.867843 10.612610 5.154107 3.685392 7.074288 7.409823 6.529996 4.315451 8.365332 2.867984 5.126143 9.024484 2.467540 4.807310 2.452280 6.551201 1.391451 6.064621 1.433927 7.474345 0.000000 12.927853 12.280144 5.240657 3.679613 6.947033 7.998354 5.463328 4.312975 9.423180 5.120566 2.872998 10.534745 4.805420 2.468032 6.548828 2.453897 6.062189 1.390479 7.477877 1.434695 7.267712 0.000000 1.404651 1.249941 6.912961 11.016241 5.115572 3.919631 6.474602 8.232323 2.548318 8.652005 9.377810 1.516840 10.094509 10.687274 7.917257 9.496793 10.740750 11.863176 8.737255 10.787721 10.151607 11.914081 0.000000 6.515287 5.349177 2.722064 6.378603 1.108361 2.191387 2.180440 3.777474 2.818978 4.427843 4.744995 4.251032 5.732382 5.945485 4.305628 5.036817 6.673007 7.048010 5.486535 6.293836 6.581936 7.199057 5.267185 0.000000 6.468267 5.259773 3.422978 7.314241 1.108050 2.170611 2.157546 4.603315 2.768210 5.624010 5.226621 4.204310 6.900759 6.581994 5.752525 5.012567 8.022025 7.458097 7.040410 6.126651 8.090354 7.272010 5.202493 1.777385 0.000000 5.068687 4.866313 2.829319 6.931283 2.201964 1.111484 2.883200 4.122429 2.173330 4.626694 5.313090 2.773754 6.081120 6.593361 4.166925 5.616205 6.902118 7.812238 5.294776 6.984550 6.586363 7.984293 4.196059 2.556688 3.102427 0.000000 5.100498 4.854330 3.448392 7.732415 2.178902 1.109740 2.803497 4.825218 2.185643 5.726949 5.672473 2.796798 7.133478 7.098082 5.611901 5.514771 8.161345 8.105171 6.860714 6.753002 8.053708 7.968553 4.207175 3.100483 2.529476 1.775292 0.000000 8.455064 7.492916 2.110424 5.125652 2.180846 3.536687 1.104751 2.720443 4.741480 3.985693 2.927812 6.062004 5.006432 4.239282 4.669968 2.725589 6.306653 5.028917 6.014163 3.854048 6.731351 4.881691 7.286202 2.528871 2.437980 3.903189 3.782759 0.000000 7.614944 7.062218 2.147251 5.892050 2.170989 2.805563 1.111165 3.185082 4.223185 4.506072 3.515011 5.245837 5.678657 4.975849 5.038284 3.047840 6.968738 5.771462 6.431307 4.228998 7.287964 5.482395 6.614334 3.088944 2.500843 3.189320 2.552574 1.787840 0.000000 4.074192 2.854593 4.687240 8.603898 2.802283 2.185256 4.268654 5.916370 1.106751 6.328252 7.066243 2.175462 7.731452 8.301063 5.712680 7.333793 8.438210 9.486414 6.644094 8.639258 7.983168 9.638152 2.788667 2.599219 3.094009 2.538769 3.102149 4.928427 4.774993 0.000000 4.082644 2.805584 5.094820 9.273939 2.797537 2.182924 4.230116 6.437060 1.106652 7.180022 7.355036 2.174131 8.593139 8.722189 6.841572 7.273574 9.502756 9.746143 7.949467 8.472085 9.234333 9.643961 2.772869 3.147377 2.538895 3.092339 2.543089 4.852558 4.389806 1.767019 0.000000 7.161601 6.811619 1.019980 4.808712 2.533100 2.717188 2.107925 2.048371 4.043083 2.557845 3.364859 4.886923 4.001209 4.532904 2.482258 4.007685 4.956756 5.824358 3.829152 5.397428 4.898576 6.181553 6.264540 2.636941 3.609885 2.122987 3.209754 2.923788 2.743264 4.132201 4.787119 0.000000 2.636367 3.161395 5.745174 9.974045 4.254561 2.811518 5.290440 7.106747 2.197403 7.723537 8.129197 1.108015 9.173206 9.505925 7.210705 8.085711 9.977571 10.603528 8.212276 9.336851 9.567277 10.538106 2.133180 4.805788 4.429687 3.111329 2.590587 6.236751 5.142016 3.104889 2.556738 5.192266 0.000000 2.604627 3.185534 5.408004 9.375496 4.270681 2.829256 5.338712 6.660066 2.200688 6.960061 7.889840 1.107624 8.392556 9.142170 6.170413 8.160119 8.990018 10.386142 6.975529 9.508612 8.385472 10.553082 2.134791 4.476884 4.778245 2.584416 3.157957 6.311448 5.492647 2.552726 3.105895 4.617498 1.764048 0.000000 7.620469 7.333692 2.616790 4.688784 3.964419 4.028611 3.828217 2.813093 4.959425 2.212215 4.237417 5.630585 3.488823 4.949004 1.097655 5.301000 3.926209 6.378635 2.136900 6.616475 3.431927 7.084298 6.824496 3.585075 5.052948 3.178470 4.746737 4.413490 4.599912 4.686848 5.865333 1.877022 6.172686 5.086490 0.000000 9.677775 9.126390 2.747796 4.679384 3.952096 4.816044 2.446796 2.809177 6.265215 4.230452 2.199965 7.302800 4.940868 3.480795 5.283974 1.091748 6.364735 3.922388 6.598773 2.140262 7.065873 3.433623 8.693533 4.563699 4.254529 4.977254 4.616329 2.265784 2.107021 6.689446 6.442332 3.703501 7.199257 7.440849 5.282758 0.000000 12.633951 12.265612 5.881140 2.568812 8.054639 8.655941 7.171036 4.656689 9.793439 3.466089 4.847112 10.608141 2.163720 3.934492 3.923579 6.224948 1.094359 4.823985 3.454791 6.778620 2.180074 6.178258 11.831361 7.658369 8.966140 7.970384 9.178349 7.116318 7.839867 9.502638 10.544284 5.986890 11.050405 10.081766 5.020165 7.017410 0.000000 13.801784 13.178633 5.921359 2.559992 7.945838 8.966524 6.556271 4.648776 10.357162 4.833232 3.472003 11.446499 3.928057 2.163510 6.218502 3.925979 4.821304 1.094327 6.781522 3.454135 6.179647 2.179495 12.810798 7.946884 8.462127 8.738869 9.131563 6.036313 6.840666 10.389084 10.738395 6.694163 11.599033 11.297324 7.029019 5.015903 4.603196 0.000000 9.034210 8.907882 4.954293 5.317989 6.332475 6.319485 6.234043 4.700713 6.993706 3.462317 5.932127 7.441427 3.949665 6.123442 2.161946 7.228135 3.433871 7.526507 1.095489 8.401738 2.194722 8.536843 8.423668 5.776048 7.393717 5.387282 7.075210 6.691455 7.020043 6.518926 7.968213 4.305517 8.094254 6.689815 2.450525 7.436344 4.360324 7.876278 0.000000 12.037244 11.407407 5.080510 5.311717 6.234553 7.212659 4.792011 4.703213 8.606683 5.930758 3.463121 9.679327 6.120688 3.948571 7.224608 2.158885 7.518966 3.432488 8.399169 1.095532 8.529328 2.195211 11.036919 6.773647 6.320736 7.433388 6.942771 4.265856 4.434505 9.027327 8.647704 6.067782 9.508314 9.873824 7.454939 2.458220 7.868733 4.359147 9.362206 0.000000 11.514821 11.314832 6.224406 4.561717 8.070555 8.345809 7.596913 5.410983 9.216108 3.963475 6.192713 9.801673 3.461806 5.773920 3.439076 7.621706 2.162716 6.955733 2.194000 8.501866 1.095583 8.212070 10.860228 7.527888 9.091597 7.482947 9.018216 7.803477 8.363315 8.774133 10.117182 5.911260 10.384973 9.100110 4.322715 8.155812 2.526981 6.952291 2.521111 9.566870 0.000000 13.932209 13.259223 6.314759 4.554297 7.926526 9.001221 6.453043 5.408538 10.415952 6.186371 3.968535 11.538538 5.770348 3.462198 7.619916 3.440436 6.951438 2.161659 8.505956 2.195606 8.211376 1.095697 12.911144 8.198672 8.172790 9.031404 8.925512 5.820694 6.407062 10.651963 10.582157 7.265493 11.506406 11.590681 8.176086 4.326962 6.948142 2.526167 9.575928 2.522983 9.113234 0.000000 0.995924 2.396144 8.759127 12.803558 7.075712 5.813565 8.398387 10.058834 4.511462 10.385891 11.241104 3.274990 11.815787 12.534581 9.534694 11.377014 12.357362 13.737670 10.214669 12.671952 11.647442 13.805851 1.971127 7.213401 7.156535 5.965090 5.988288 9.241458 8.480260 4.681393 4.680665 8.044576 3.546287 3.526552 8.438160 10.559090 13.451315 14.675455 9.760333 12.903868 12.261123 14.806988 0.000000 C19H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:6,9,19,20,21,22,5,15,16,17,18,12,7,10,11,13,14,23,8,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:43OO1NN2CCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3;s6;s8;s8;s9;s4s10;s4s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s1s2s12;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4099144 0.0981787 0.0811050 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= 15931 NPrTT= 81546 LenC2= 12838 LenP2D= 40109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.57D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 255 255 255 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -994.279751677151 -994.413300167769 -0.133548490618 -994.472981958316 -0.059681790547 -993.851030024105 0.621951934211 -994.639013426415 -0.787983402310 -994.684224964688 -0.045211538273 -994.690781265438 -0.006556300750 -994.691572565183 -0.000791299745 -994.691740473039 -0.000167907856 -994.691748693787 -0.000008220748 -994.691751992450 -0.000003298663 -994.691752040114 -0.000000047664 -994.691752209254 -0.000000169141 -994.691752280785 -0.000000071531 -994.691752315691 -0.000000034905 -994.691752316345 -0.000000000655 -994.691752316586 -0.000000000241 -994.691752316604 -0.000000000017 -994.691752316596 0.000000000008 -994.691752317 19 9.897087931951e+02 -5.746737028973e+03 2.046645971761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213307. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 9.65D+02 2.36D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 4.28D+02 3.67D+00. 129 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.17D+00 9.85D-02. 129 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 9.03D-04 2.91D-03. 83 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.40D-07 2.91D-05. 11 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.73D-11 3.58D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 3.43D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 613 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.540 24.904 314.398 -5.993 3.722 123.348 593.282 35.356 668.202 -28.109 13.162 224.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4194.700S 2017-10-24T03:50:14.000+02:00 -18.81938 -18.77787 -14.02983 -13.97331 -10.04882 -9.96586 -9.94977 -9.93354 -9.93323 -9.93071 -9.91854 -9.91847 -9.91847 -9.91746 -9.91429 -9.91393 -9.90862 -9.90712 -9.90654 -9.90463 -9.90393 -9.89883 -9.89631 -1.02582 -0.94616 -0.87575 -0.84796 -0.77327 -0.76088 -0.75232 -0.72899 -0.70036 -0.68377 -0.67390 -0.65989 -0.64602 -0.60142 -0.59005 -0.56760 -0.55163 -0.54333 -0.53407 -0.53035 -0.50153 -0.48323 -0.47058 -0.45861 -0.45355 -0.44388 -0.42613 -0.42089 -0.41625 -0.41554 -0.41007 -0.40287 -0.40050 -0.38228 -0.37719 -0.37431 -0.36978 -0.36742 -0.36099 -0.35440 -0.34431 -0.33612 -0.32575 -0.32238 -0.31850 -0.31497 -0.30812 -0.30540 -0.30316 -0.29923 -0.29261 -0.28573 -0.27783 -0.24370 -0.22865 -0.22110 -0.22050 -0.19171 -0.16724 -0.08839 -0.06114 -0.04373 -0.03066 0.00104 0.01987 0.02960 0.03173 0.06380 0.07214 0.08200 0.09348 0.09659 0.10593 0.10967 0.11484 0.12581 0.12726 0.13209 0.13560 0.13759 0.14249 0.14799 0.14806 0.15109 0.15920 0.16236 0.17017 0.17280 0.17917 0.18581 0.19561 0.19782 0.20390 0.20662 0.21202 0.21669 0.21870 0.22742 0.22920 0.23467 0.24046 0.24975 0.25418 0.25911 0.26127 0.26481 0.26621 0.28294 0.28812 0.29027 0.29383 0.29616 0.30451 0.31082 0.31778 0.32027 0.32719 0.33262 0.33961 0.34585 0.35053 0.35995 0.36104 0.36498 0.37033 0.37220 0.37525 0.37899 0.38410 0.38556 0.38878 0.39270 0.40169 0.40286 0.40690 0.41595 0.42268 0.42517 0.42736 0.43258 0.43305 0.44362 0.45645 0.46359 0.47246 0.48001 0.48387 0.48945 0.49378 0.49706 0.51377 0.52586 0.53418 0.55436 0.56211 0.56626 0.57283 0.60251 0.60417 0.61038 0.62268 0.62552 0.63318 0.63840 0.64522 0.65477 0.67289 0.68615 0.70493 0.71265 0.72753 0.72958 0.75990 0.77158 0.79405 0.79858 0.81274 0.82409 0.83422 0.85236 0.85349 0.88114 0.89441 0.91006 0.91955 0.93704 0.94198 0.95871 0.96376 0.96978 0.98108 0.98719 0.99350 1.00542 1.01147 1.01879 1.02088 1.04168 1.06713 1.09648 1.10482 1.12316 1.12928 1.13897 1.14839 1.16542 1.17027 1.19462 1.21135 1.22318 1.22804 1.25393 1.26383 1.28058 1.32142 1.36950 1.38335 1.45618 1.48723 1.48949 1.50843 1.54345 1.55558 1.66840 22.26533 22.37714 22.45305 22.49675 22.51849 22.55477 22.57093 22.57545 22.60931 22.61256 22.64031 22.65163 22.65923 22.68491 22.69400 22.70065 22.75970 22.78190 22.79186 31.53019 31.60028 41.44291 41.51166 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.415463 -0.228806 -0.414545 -0.057286 -0.441976 -0.352891 -0.396397 0.297646 -0.363276 0.242112 0.212140 -0.488261 -0.099292 -0.092289 -0.340498 -0.295305 -0.314377 -0.321050 -0.288730 -0.300193 -0.236218 -0.233835 0.174553 0.223122 0.210033 0.175913 0.201616 0.261517 0.202448 0.220275 0.220024 0.294393 0.253509 0.252256 0.182064 0.240589 0.264829 0.264047 0.225083 0.224798 0.230074 0.229151 0.378497 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N C C C C C C C C C C C C C C C C C C C -0.036966 -0.228806 -0.120152 -0.057286 -0.008821 0.024638 0.067568 0.297646 0.077022 0.242112 0.212140 0.017503 -0.099292 -0.092289 -0.158435 -0.054716 -0.049548 -0.057003 -0.063647 -0.075394 -0.006144 -0.004684 0.174553 0.00000 1.81129008e+00 -4.74508599e-01 -4.91910037e-01 3.02540131e+02 2.49039627e+01 3.14397724e+02 -5.99343238e+00 3.72163116e+00 1.23348311e+02 -3.9132 -0.0008 0.0006 0.0007 2.6132 7.5222 12.8423 13.7115 21.7933 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7745 13.6490 21.7458 53.4750 56.6690 62.4078 90.6587 100.2339 106.7257 115.7351 128.2554 167.8137 232.7132 241.6143 255.0485 269.9527 304.8967 329.5421 338.9307 394.7565 412.9719 428.3711 434.2581 457.1719 493.4850 501.2475 507.7184 511.8827 547.3259 579.1575 588.5817 596.7193 623.6188 637.4552 641.8695 645.7154 683.8995 725.4330 742.3192 753.6817 763.3756 775.1718 795.7757 829.2980 845.0596 858.6133 863.4258 870.4829 880.7555 902.3932 932.8724 944.3740 955.1957 975.5009 989.5761 990.2540 1012.6556 1024.9884 1027.8858 1055.2773 1071.2041 1078.4475 1104.3059 1106.5529 1109.4982 1128.8468 1148.3256 1160.5007 1172.9085 1195.6713 1218.2759 1228.1214 1239.0570 1248.7714 1253.1161 1275.6123 1281.4408 1286.9326 1292.5717 1300.8233 1327.7399 1343.1405 1359.2875 1365.5226 1375.0067 1379.6502 1402.9911 1434.8288 1438.4626 1442.8385 1450.6321 1456.8026 1465.9135 1468.0467 1482.1993 1485.7825 1505.1197 1527.0253 1554.6568 1558.5666 1612.0860 1629.2771 1669.1716 2941.8420 2947.2920 2980.0633 2988.2224 2996.4617 2999.4287 3031.8953 3041.9497 3046.0364 3064.6500 3101.2731 3129.3032 3133.2817 3146.4131 3151.7289 3167.0838 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