Gaussian 09 GINC-KIMIK2021 CBGUSER 000241392 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 350.26169999999973 0 1 AuxInfo=1/0/N:28,26,27,24,25,21,22,19,20,15,16,17,18,13,14,7,8,23,9,10,5,6,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1/rA:49OOO1NC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4;s2s4;s5;s6;s1;s2;s5s11;s6s12;s9;s10;s11s15;s12s16;s5;s6;s9;s10;s3s4;s19;s20;s21s24;s22s25;s23;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25613.inp" -scrdir="/scratch/" chk=000241392.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 000241392 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 16 16 16 14 12 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 28 28 28 7 11 8 12 23 7 8 23 9 13 19 10 14 20 29 30 31 32 15 21 16 22 13 17 14 18 33 34 17 35 18 36 37 38 24 39 25 40 26 41 27 42 28 26 43 27 44 45 46 47 48 49 1.439 1.3903 1.4452 1.3901 1.218 1.4775 1.4706 1.4287 1.4218 1.4245 1.4337 1.422 1.4264 1.4332 1.1132 1.1115 1.109 1.1132 1.4308 1.431 1.4312 1.4309 1.3798 1.4241 1.378 1.4265 1.088 1.0868 1.372 1.0908 1.3717 1.0905 1.0936 1.087 1.3711 1.0899 1.3714 1.089 1.3719 1.089 1.3719 1.0891 1.4936 1.427 1.0888 1.4268 1.0893 1.0876 1.0881 1.1026 1.098 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 7 8 7 7 8 9 9 13 10 10 14 1 1 1 4 4 29 2 2 2 4 4 31 5 5 15 6 6 16 1 1 13 2 2 14 5 5 11 6 6 12 9 9 17 10 10 18 11 11 15 12 12 16 5 5 24 6 6 25 9 9 26 10 10 27 3 3 4 19 19 26 20 20 27 21 21 24 22 22 25 23 23 23 47 47 48 1 2 4 4 4 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 11 12 8 23 23 13 19 19 14 20 20 4 29 30 29 30 30 4 31 32 31 32 32 15 21 21 16 22 22 13 17 17 14 18 18 11 33 33 12 34 34 17 35 35 18 36 36 15 37 37 16 38 38 24 39 39 25 40 40 26 41 41 27 42 42 4 28 28 26 43 43 27 44 44 24 45 45 25 46 46 47 48 49 48 49 49 120.3274 119.8141 118.2339 118.5689 122.0452 119.5347 119.0868 121.3772 119.5696 119.0484 121.3803 110.6763 111.4222 100.816 110.586 110.9305 112.0696 110.304 111.2729 100.9882 111.1277 110.8377 111.9103 119.2702 119.1648 121.5637 119.3813 119.1954 121.4225 113.6241 123.8069 122.5341 114.8863 122.2831 122.6367 118.9392 120.3194 120.737 118.7993 120.29 120.9089 121.0932 118.6721 120.2341 120.9464 118.6121 120.4415 118.6196 120.4218 120.9515 118.6664 119.7997 121.532 120.3497 118.4724 121.1733 120.3911 118.546 121.0611 120.533 118.5847 120.8823 120.5212 118.6231 120.8556 118.1331 124.0539 117.761 120.5802 120.8268 118.5929 120.5613 120.8123 118.6264 120.2777 120.9981 118.7241 120.2822 121.0008 118.717 110.177 112.4454 112.0319 107.1052 107.2588 107.5577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 11 11 11 7 7 12 12 12 8 8 8 8 8 23 23 23 7 7 7 23 23 23 7 7 8 8 13 13 19 19 9 9 19 19 9 9 13 13 14 14 20 20 10 10 20 20 10 10 14 14 5 5 21 21 5 5 15 15 6 6 22 22 6 6 16 16 1 1 17 17 1 1 13 13 2 2 18 18 2 2 14 14 9 9 35 35 10 10 36 36 5 5 39 39 6 6 40 40 9 9 41 41 10 10 42 42 3 3 3 4 4 4 19 19 43 43 20 20 44 44 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 7 7 7 11 11 8 8 8 12 12 7 7 7 7 7 7 8 8 8 8 8 8 23 23 23 23 9 9 9 9 13 13 13 13 19 19 19 19 10 10 10 10 14 14 14 14 20 20 20 20 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 17 17 17 17 18 18 18 18 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 26 26 26 26 27 27 27 27 4 29 30 13 17 4 31 32 14 18 1 29 30 1 29 30 2 31 32 2 31 32 3 28 3 28 15 21 15 21 11 33 11 33 24 39 24 39 16 22 16 22 12 34 12 34 25 40 25 40 17 35 17 35 26 41 26 41 18 36 18 36 27 42 27 42 5 33 5 33 15 37 15 37 6 34 6 34 16 38 16 38 11 37 11 37 12 38 12 38 26 43 26 43 27 44 27 44 24 45 24 45 25 46 25 46 47 48 49 47 48 49 21 45 21 45 22 46 22 46 81.4588 -42.0303 -161.1001 -168.2349 13.8676 92.565 -31.2479 -150.1632 -151.4918 33.4471 61.804 -174.226 -49.2402 -106.1873 17.7828 142.7685 -108.6685 15.2283 140.3367 58.8822 -177.2209 -52.1126 -10.797 171.7186 -178.3076 4.2079 -0.979 179.4269 178.608 -0.9861 0.7857 -179.971 -178.7915 0.4517 0.8388 -178.3915 -179.5821 1.1875 -0.0534 -179.7287 179.4804 -0.1948 0.0279 179.546 -179.4947 0.0234 0.0274 -179.4843 179.5524 0.0408 0.3466 -179.3799 179.9306 0.2041 0.4352 -179.5754 -179.1492 0.8402 -0.0678 179.9681 179.6 -0.3641 0.1995 -179.7426 -179.469 0.589 -177.886 2.874 0.0419 -179.1981 177.0405 -3.9183 -0.6746 178.3666 -174.9241 5.561 0.1175 -179.3974 174.4419 -6.059 -0.2367 179.2624 0.466 -178.57 -179.8118 1.1523 0.2064 -179.2837 -179.8302 0.6798 -0.1244 179.9913 179.0849 -0.7994 0.14 -179.7787 179.6392 -0.2794 0.2846 -179.8536 -179.7045 0.1573 -0.0344 -179.9514 179.9064 -0.0107 10.8972 -108.4988 130.2176 -171.7804 68.8236 -52.46 -0.4465 179.6886 179.4403 -0.4246 -0.1381 179.7808 179.7823 -0.2988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 294 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 49 49 49 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= 22155 NPrTT= 114177 LenC2= 19536 LenP2D= 60954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.59D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00621 0.00831 0.00918 0.01095 0.01349 0.01527 0.01627 0.01705 0.01709 0.01733 0.01747 0.01765 0.01822 0.01905 0.01912 0.01931 0.01944 0.01960 0.01993 0.02033 0.02054 0.02063 0.02072 0.02076 0.02085 0.02095 0.02100 0.02134 0.02149 0.02157 0.02174 0.02189 0.02250 0.02275 0.02328 0.02580 0.03355 0.03908 0.04147 0.07027 0.07269 0.07530 0.07631 0.07967 0.09106 0.11614 0.12303 0.13489 0.14467 0.15059 0.15396 0.15730 0.15886 0.15983 0.15994 0.15997 0.16000 0.16000 0.16001 0.16004 0.16011 0.16016 0.16027 0.16041 0.16162 0.16289 0.21522 0.21995 0.22002 0.22283 0.22299 0.22473 0.22619 0.22774 0.23490 0.23826 0.23996 0.24298 0.24565 0.24648 0.24731 0.24837 0.25642 0.26362 0.29851 0.30245 0.30933 0.32393 0.32465 0.32555 0.32721 0.33157 0.33415 0.33881 0.34019 0.34351 0.34713 0.34753 0.34829 0.34876 0.34896 0.34922 0.34946 0.34950 0.35012 0.35027 0.35060 0.35139 0.35253 0.35527 0.36561 0.37186 0.37822 0.38567 0.38799 0.39107 0.39294 0.39422 0.39543 0.40081 0.40900 0.41007 0.41138 0.41340 0.41617 0.41831 0.42441 0.43959 0.46286 0.47936 0.48058 0.48695 0.48724 0.49578 0.49702 0.49998 0.50608 0.64963 0.68116 0.90675 RFO step: Lambda=-1.53079017D-07. 1 2 3 0.00224761 0.00000668 0.00000000 0.00000083 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 D115 D116 D117 D118 D119 D120 2.76557 2.67968 2.80602 2.66873 2.39249 2.78231 2.73881 2.67069 2.74198 2.70048 2.71515 2.74289 2.70013 2.71497 2.08368 2.08314 2.08794 2.08756 2.70711 2.71029 2.70681 2.71059 2.64000 2.70558 2.64075 2.70985 2.06910 2.06808 2.63907 2.07197 2.63939 2.07216 2.06879 2.06982 2.63912 2.07258 2.63806 2.07232 2.63951 2.07278 2.63886 2.07273 2.87685 2.70833 2.07087 2.70868 2.07060 2.07024 2.07016 2.07745 2.09072 2.08495 2.09159 2.06436 2.04721 2.08722 2.13688 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0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00003 -0.00004 0.00003 0.00000 0.00000 0.00008 0.00001 0.00009 -0.00002 0.00045 0.00038 0.00060 0.00044 0.00054 0.00045 -0.00003 -0.00004 0.00001 0.00008 0.00006 0.00011 -0.00055 -0.00067 -0.00054 -0.00065 -0.00077 -0.00064 0.00047 0.00051 0.00058 0.00062 0.00011 0.00011 -0.00006 -0.00006 0.00010 0.00013 0.00027 0.00030 -0.00001 0.00003 -0.00018 -0.00013 -0.00012 -0.00012 -0.00015 -0.00014 0.00020 0.00004 0.00022 0.00007 0.00013 0.00018 0.00010 0.00015 -0.00013 -0.00019 -0.00013 -0.00019 0.00008 0.00007 0.00008 0.00007 -0.00005 0.00011 -0.00005 0.00011 0.00006 0.00006 0.00007 0.00006 0.00016 0.00014 -0.00030 -0.00033 -0.00022 -0.00010 0.00028 0.00040 -0.00020 -0.00004 -0.00011 0.00004 0.00004 0.00007 -0.00006 -0.00003 -0.00007 -0.00018 0.00000 -0.00011 0.00014 0.00010 -0.00002 -0.00005 0.00007 0.00002 0.00002 -0.00003 -0.00003 -0.00010 -0.00008 -0.00015 -0.00002 -0.00001 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0.00009 0.00003 0.00003 -0.00006 -0.00002 -0.00029 0.00031 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00009 -0.00006 0.00003 0.00000 -0.00005 0.00082 0.00075 0.00079 -0.00065 -0.00046 -0.00311 -0.00312 -0.00310 0.00152 0.00158 0.00120 0.00116 0.00126 0.00106 0.00101 0.00112 -0.00092 -0.00080 -0.00081 -0.00073 -0.00061 -0.00063 0.00036 0.00056 0.00018 0.00039 0.00010 0.00008 -0.00003 -0.00005 0.00009 0.00004 0.00022 0.00018 -0.00001 0.00005 -0.00014 -0.00008 -0.00008 -0.00006 -0.00012 -0.00010 0.00008 -0.00008 0.00012 -0.00004 0.00011 0.00018 0.00007 0.00014 -0.00014 -0.00018 -0.00012 -0.00016 0.00007 0.00008 0.00005 0.00006 0.00003 0.00013 0.00001 0.00011 0.00001 0.00004 0.00004 0.00006 -0.00007 -0.00002 -0.00025 -0.00021 0.00002 0.00023 0.00022 0.00043 0.00006 0.00022 -0.00001 0.00014 -0.00010 -0.00001 -0.00004 0.00005 -0.00002 -0.00022 0.00002 -0.00018 0.00003 -0.00006 -0.00007 -0.00016 0.00004 0.00002 -0.00002 -0.00004 -0.00004 -0.00006 -0.00011 -0.00013 -0.00003 0.00000 -0.00004 -0.00001 0.00007 0.00000 0.00004 -0.00002 0.00000 -0.00008 -0.00003 -0.00021 -0.00029 -0.00024 -0.00003 -0.00005 0.00000 -0.00003 -0.00005 0.00001 -0.00003 0.00003 2.76582 2.67959 2.80572 2.66850 2.39247 2.78221 2.73896 2.67072 2.74198 2.70045 2.71518 2.74291 2.70012 2.71498 2.08365 2.08312 2.08796 2.08761 2.70708 2.71031 2.70680 2.71060 2.64007 2.70558 2.64074 2.70981 2.06908 2.06806 2.63909 2.07197 2.63941 2.07217 2.06880 2.06984 2.63911 2.07258 2.63805 2.07232 2.63950 2.07277 2.63885 2.07273 2.87679 2.70835 2.07087 2.70868 2.07060 2.07024 2.07016 2.07747 2.09070 2.08495 2.09152 2.06440 2.04726 2.08738 2.13669 2.08072 2.07330 2.12911 2.08356 2.07416 2.12539 1.97026 1.97356 1.79011 1.87610 1.92340 1.93024 1.89315 1.91441 1.89597 1.90041 1.93489 1.92472 2.06824 2.07954 2.13539 2.06983 2.07959 2.13377 2.00871 2.16101 2.11329 2.02781 2.14547 2.10936 2.10172 2.10137 2.07997 2.10046 2.10414 2.07843 2.12383 2.07638 2.08295 2.11793 2.07583 2.08939 2.07855 2.11628 2.08828 2.08521 2.10489 2.09283 2.10667 2.07510 2.10141 2.10536 2.07426 2.10356 2.10833 2.07451 2.10034 2.10708 2.07544 2.10066 2.10765 2.13477 2.04069 2.10260 2.09513 2.08545 2.10336 2.09495 2.08487 2.09591 2.09942 2.08786 2.09678 2.09907 2.08734 1.88142 1.94134 1.94358 1.89156 1.91405 1.89123 1.27383 -0.86089 -2.94000 -2.95491 0.20681 2.57417 0.50050 -1.60442 -2.67404 0.50275 0.87930 3.06776 -1.11065 -2.10147 0.08699 2.19177 -1.67704 0.40545 2.52586 1.29885 -2.90185 -0.78144 -0.07342 3.08129 -3.04563 0.10909 -0.00251 -3.13730 3.12868 -0.00611 0.00696 3.13091 -3.12388 0.00007 0.00423 -3.13848 3.13512 -0.00760 0.00215 -3.13825 3.13085 -0.00955 0.00130 3.12330 -3.12701 -0.00501 0.00783 -3.13355 3.13621 -0.00518 -0.00396 -3.13828 3.13059 -0.00372 0.00391 -3.13901 -3.13061 0.00966 -0.00087 3.13300 3.13948 -0.00983 0.00456 -3.13902 -3.13579 0.00381 -3.12714 0.03187 -0.00508 -3.12925 3.11892 -0.03661 -0.00139 3.12627 -3.11324 0.04766 -0.00606 -3.12834 3.11211 -0.00542 0.00731 -3.11022 0.00594 -3.12195 3.14023 0.01234 -0.00376 3.11393 -3.13758 -0.01988 -0.00004 3.13903 -3.14049 -0.00143 -0.00099 3.13963 3.14039 -0.00217 0.00031 -3.14121 -3.13994 0.00173 0.00234 -3.14095 -3.13723 0.00266 0.12378 -1.94762 2.22405 -3.03116 1.18063 -0.93089 -0.00231 3.13922 -3.14138 0.00014 -0.00422 3.13906 3.13833 -0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000019 0.008079 0.002244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.916550e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 28 28 28 7 11 8 12 23 7 8 23 9 13 19 10 14 20 29 30 31 32 15 21 16 22 13 17 14 18 33 34 17 35 18 36 37 38 24 39 25 40 26 41 27 42 28 26 43 27 44 45 46 47 48 49 1.4635 1.418 1.4849 1.4122 1.266 1.4723 1.4493 1.4133 1.451 1.429 1.4368 1.4515 1.4288 1.4367 1.1026 1.1023 1.1049 1.1047 1.4325 1.4342 1.4324 1.4344 1.397 1.4317 1.3974 1.434 1.0949 1.0944 1.3965 1.0964 1.3967 1.0965 1.0948 1.0953 1.3966 1.0968 1.396 1.0966 1.3968 1.0969 1.3964 1.0968 1.5224 1.4332 1.0959 1.4334 1.0957 1.0955 1.0955 1.0993 1.1064 1.1033 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 7 8 7 7 8 9 9 13 10 10 14 1 1 1 4 4 29 2 2 2 4 4 31 5 5 15 6 6 16 1 1 13 2 2 14 5 5 11 6 6 12 9 9 17 10 10 18 11 11 15 12 12 16 5 5 24 6 6 25 9 9 26 10 10 27 3 3 4 19 19 26 20 20 27 21 21 24 22 22 25 23 23 23 47 47 48 1 2 4 4 4 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 11 12 8 23 23 13 19 19 14 20 20 4 29 30 29 30 30 4 31 32 31 32 32 15 21 21 16 22 22 13 17 17 14 18 18 11 33 33 12 34 34 17 35 35 18 36 36 15 37 37 16 38 38 24 39 39 25 40 40 26 41 41 27 42 42 4 28 28 26 43 43 27 44 44 24 45 45 25 46 46 47 48 49 48 49 49 119.839 118.2792 117.2964 119.5889 122.434 119.2156 118.7924 121.9893 119.378 118.84 121.7778 112.8837 113.0835 102.5698 107.4878 110.2041 110.5917 108.4544 109.6849 108.6435 108.8936 110.8613 110.2745 118.5022 119.1476 122.3491 118.5888 119.1535 122.2577 115.0876 123.817 121.0854 116.1608 122.9584 120.8498 120.4188 120.4001 119.1736 120.3542 120.5546 119.082 121.6861 118.9671 119.3455 121.3531 118.9372 119.7083 119.0903 121.2516 119.6531 119.475 120.6181 119.8927 120.7039 118.8959 120.4001 120.6283 118.8482 120.5235 120.799 118.8609 120.34 120.7261 118.9144 120.3594 120.758 122.3142 116.9235 120.4694 120.042 119.4885 120.5138 120.0317 119.4545 120.087 120.2877 119.6253 120.1361 120.2678 119.596 107.7977 111.2254 111.3621 108.3768 109.6668 108.3625 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 11 11 11 7 7 12 12 12 8 8 8 8 8 23 23 23 7 7 7 23 23 23 7 7 8 8 13 13 19 19 9 9 19 19 9 9 13 13 14 14 20 20 10 10 20 20 10 10 14 14 5 5 21 21 5 5 15 15 6 6 22 22 6 6 16 16 1 1 17 17 1 1 13 13 2 2 18 18 2 2 14 14 9 9 35 35 10 10 36 36 5 5 39 39 6 6 40 40 9 9 41 41 10 10 42 42 3 3 3 4 4 4 19 19 43 43 20 20 44 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 7 7 7 11 11 8 8 8 12 12 7 7 7 7 7 7 8 8 8 8 8 8 23 23 23 23 9 9 9 9 13 13 13 13 19 19 19 19 10 10 10 10 14 14 14 14 20 20 20 20 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 17 17 17 17 18 18 18 18 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 26 26 26 26 27 27 27 4 29 30 13 17 4 31 32 14 18 1 29 30 1 29 30 2 31 32 2 31 32 3 28 3 28 15 21 15 21 11 33 11 33 24 39 24 39 16 22 16 22 12 34 12 34 25 40 25 40 17 35 17 35 26 41 26 41 18 36 18 36 27 42 27 42 5 33 5 33 15 37 15 37 6 34 6 34 16 38 16 38 11 37 11 37 12 38 12 38 26 43 26 43 27 44 27 44 24 45 24 45 25 46 25 46 47 48 49 47 48 49 21 45 21 45 22 46 22 72.9382 -49.3685 -168.4947 -169.2672 11.8755 147.6674 28.8552 -91.7492 -153.2983 28.7148 50.3113 175.7036 -63.7076 -120.4659 4.9264 125.5152 -96.0346 23.276 144.7676 74.4605 -166.2289 -44.7372 -4.2274 176.5128 -174.5122 6.228 -0.1496 -179.7585 179.2615 -0.3474 0.3935 179.3858 -178.9981 -0.0058 0.243 -179.8247 179.637 -0.4306 0.128 -179.8049 179.3915 -0.5413 0.0701 178.9566 -179.171 -0.2845 0.4425 -179.5497 179.6876 -0.3047 -0.2192 -179.7999 179.3765 -0.2042 0.22 -179.8565 -179.3732 0.5503 -0.052 179.5 179.8787 -0.5694 0.2605 -179.8549 -179.6698 0.2149 -179.168 1.8274 -0.2765 -179.2811 178.6994 -2.1105 -0.0922 179.0978 -178.3787 2.7185 -0.3463 -179.2491 178.3161 -0.31 0.4209 -178.2053 0.3416 -178.8617 179.9207 0.7175 -0.2173 178.4189 -179.7658 -1.1296 -0.0046 179.8517 -179.936 -0.0797 -0.0549 179.8913 179.9372 -0.1166 0.0195 -179.978 -179.9028 0.0996 0.1305 -179.9633 -179.7524 0.1537 7.0921 -111.586 127.4303 -173.6606 67.6614 -53.3224 -0.1306 179.8669 -179.9877 0.0098 -0.2386 179.8546 179.8149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.26169999999973 AuxInfo=1/0/N:28,26,27,24,25,21,22,19,20,15,16,17,18,13,14,7,8,23,9,10,5,6,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1/rA:49OOO1NC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4;s2s4;s5;s6;s1;s2;s5s11;s6s12;s9;s10;s11s15;s12s16;s5;s6;s9;s10;s3s4;s19;s20;s21s24;s22s25;s23;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.421696 0.000000 3.642117 4.125424 0.000000 2.399053 2.392991 2.272823 0.000000 3.639594 5.332057 5.655519 5.362346 0.000000 4.641550 3.649080 6.569484 5.349242 3.823851 0.000000 1.439050 3.434528 2.727869 1.477530 4.860146 5.651538 0.000000 3.005430 1.445222 3.623660 1.470620 5.836587 4.835340 2.530155 0.000000 4.179614 5.873931 5.276132 5.572722 1.421844 4.822606 5.120298 6.315848 0.000000 4.641670 4.177689 7.239304 5.733665 4.109791 1.421971 5.790091 5.114549 5.363353 0.000000 1.390260 3.899778 3.690941 3.154111 2.415549 4.297029 2.454405 3.894541 2.793207 4.527639 0.000000 3.244562 1.390059 4.946615 3.242001 4.504973 2.414003 3.812993 2.453279 5.315931 2.792110 3.543634 0.000000 2.318180 4.325411 4.971368 4.246092 1.424461 3.516764 3.652835 4.641333 2.459174 3.588829 1.379759 3.525918 0.000000 3.992194 2.333127 5.382188 4.150618 4.056552 1.426380 4.717786 3.621892 4.808446 2.461379 3.803133 1.378044 3.492864 0.000000 3.703253 5.529354 4.042336 4.738464 2.461317 5.421800 4.291947 5.738392 1.430781 6.031274 2.404666 5.300321 2.823678 5.028018 0.000000 3.987339 3.692819 6.877545 5.063936 4.579242 2.463204 5.035085 4.311713 5.837285 1.431223 4.299146 2.407042 3.634117 2.828055 6.256532 0.000000 2.482762 4.599185 3.056804 3.480871 2.835291 5.211766 2.924542 4.564456 2.440744 5.698149 1.424109 4.524321 2.458721 4.595308 1.372039 5.624737 0.000000 3.242980 2.466855 5.801075 3.834791 4.767228 2.834943 4.006409 2.956854 5.824738 2.439077 3.825764 1.426510 3.612126 2.460544 5.930557 1.371707 5.080968 0.000000 4.809833 6.188483 7.036767 6.587644 1.433674 3.795895 6.127337 6.857495 2.461502 3.906802 3.737505 5.139895 2.492217 4.495420 3.767895 4.682708 4.268473 5.243972 0.000000 5.766521 4.825367 7.374315 6.478454 4.069002 1.433182 6.796926 6.090600 4.894920 2.460701 5.150545 3.735804 4.251192 2.493498 5.714442 3.768638 5.834240 4.267720 3.707163 0.000000 5.609389 7.101610 6.428750 6.927090 2.460141 5.624267 6.531229 7.656751 1.430957 6.234252 4.224022 6.502998 3.762264 5.791095 2.497631 6.923521 3.751637 7.052880 2.816225 5.343749 0.000000 5.766380 5.607676 8.525441 7.098066 4.591087 2.460614 7.023069 6.523917 5.907840 1.430932 5.528725 4.222897 4.370618 3.764703 6.819466 2.496273 6.675391 3.749334 3.933350 2.815848 6.551977 0.000000 3.384078 3.010159 1.217962 1.428730 5.654903 5.848552 2.498676 2.536464 5.532755 6.515424 3.660505 3.999503 4.818306 4.556871 4.509163 6.091354 3.446205 4.917771 6.946396 6.759287 6.753050 7.873552 0.000000 6.039556 7.314086 7.883309 7.710287 2.433451 4.747564 7.290373 8.054412 2.818334 5.011595 4.848933 6.314698 3.739356 5.496612 4.248857 5.947300 5.083055 6.537233 1.371074 4.273927 2.427428 4.839255 7.897563 0.000000 6.656009 6.051948 8.589121 7.656676 4.533532 2.433810 7.820386 7.257807 5.466139 2.818052 6.006522 4.847730 4.893880 3.741467 6.510300 4.249133 6.751520 5.082095 3.733867 1.371406 5.705653 2.427286 8.023002 4.087177 0.000000 6.381723 7.727014 7.618953 7.862873 2.821466 5.595543 7.468416 8.414913 2.433990 6.091917 5.049681 6.925998 4.245808 6.084246 3.746943 6.970291 4.874626 7.351949 2.430408 5.080807 1.371873 6.112140 7.815798 1.426992 5.115702 0.000000 6.658555 6.386531 9.115288 7.932476 4.782001 2.821910 7.923495 7.448356 5.953965 2.433841 6.177127 5.048442 4.949588 4.248175 7.030949 3.746164 7.137917 4.872791 3.851658 2.430255 6.313537 1.371890 8.524558 4.396659 1.426752 5.660178 0.000000 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7.211005 8.378634 7.259269 3.947291 3.603575 2.475781 0.000000 4.004699 2.115177 3.973109 2.112141 6.612037 5.441409 3.365074 1.104687 6.926789 5.549474 4.730419 3.001230 5.552942 4.310558 6.244172 4.555453 5.142732 3.174258 7.660714 6.765915 8.186265 6.930925 2.739092 8.779996 7.897757 9.019063 7.972310 2.608726 4.158023 3.552872 1.813010 0.000000 2.553435 4.017106 6.073867 4.637795 2.196487 4.059951 4.002125 4.556859 3.482917 4.890431 2.154488 3.838460 1.094923 3.465511 3.926757 5.148636 3.448253 4.703778 2.757929 4.459126 4.679742 5.874128 5.648681 4.147577 5.499646 4.943232 6.136694 6.576991 4.598952 4.429340 4.262699 5.627444 0.000000 4.099278 2.571430 5.922636 4.547703 3.284222 2.197527 4.944924 3.971312 3.875085 3.485195 3.503392 2.153403 3.086037 1.094380 4.210527 3.931923 4.059998 3.447551 3.750020 2.755947 4.731178 4.681529 5.132709 4.610669 4.145101 5.048343 4.942226 5.293709 5.614752 5.657911 4.268003 4.671706 3.255685 0.000000 4.663279 5.446320 4.460704 5.185889 3.470824 7.154232 5.012193 6.027203 2.185346 8.415471 3.433214 6.297753 3.928550 5.986366 1.096438 8.610156 2.157152 7.683044 4.666389 7.338284 2.742611 9.607817 4.872784 4.923904 8.660686 4.132778 9.717945 5.638231 4.603394 6.066747 6.614225 6.811868 5.023134 5.020199 0.000000 6.419121 4.655407 8.631102 6.403262 7.556028 3.471834 6.898219 5.014668 8.573391 2.184961 6.948310 3.441415 6.686952 3.934398 8.753926 1.096541 8.026195 2.161296 7.734731 4.667112 9.591609 2.740271 7.463661 8.832962 4.922326 9.710503 4.130112 7.370164 7.979617 6.818127 4.534859 5.087906 6.039128 5.028430 9.657037 0.000000 2.799645 4.075045 2.388066 2.971114 3.954461 6.752875 2.663638 4.108189 3.456816 7.719935 2.207865 5.191344 3.456924 5.419047 2.159074 7.523384 1.094756 6.380306 5.390728 7.389017 4.668550 9.055518 2.810579 6.200231 8.745377 5.900287 9.505231 4.019734 2.160224 3.717098 4.638311 4.907807 4.352943 4.785520 2.475531 8.452956 0.000000 4.792578 2.770767 6.335689 4.129791 6.794046 3.949895 4.861813 2.695338 7.551820 3.456124 5.507404 2.203619 5.734785 3.453109 7.346070 2.162248 6.400021 1.095303 7.425682 5.386306 8.742869 4.670185 5.134578 8.606423 6.196819 9.212105 5.899548 5.047436 5.908818 4.817997 2.364759 2.622816 5.363920 4.347739 8.147781 2.486077 6.573653 0.000000 4.981796 5.805305 8.048275 6.888052 2.188657 4.364691 6.397601 6.731978 3.476576 5.438107 4.125803 5.344560 2.735449 4.335972 4.662953 6.276713 4.934805 6.250931 1.096763 3.898960 3.938341 5.991641 7.688892 2.168746 4.642714 3.454141 5.658522 8.430241 6.852367 6.933068 6.568506 7.732001 2.530969 3.894591 5.620779 7.191865 6.014823 7.157780 0.000000 6.126529 4.991078 8.382806 7.014908 4.067626 2.187932 7.227849 6.349936 4.869932 3.476920 5.410455 4.121079 4.424854 2.730141 5.794372 4.663640 6.038594 4.928504 3.556247 1.096624 5.173180 3.939898 7.651293 3.970612 2.169439 4.785907 3.454960 7.774571 7.897014 7.845821 6.436840 7.014229 4.305081 2.526144 6.580950 5.621093 6.950584 6.007555 3.393894 0.000000 6.326875 6.875513 6.902773 7.264569 3.477702 7.345483 7.068755 7.802463 2.186047 8.757972 4.916381 7.320983 4.666502 6.540064 2.741589 9.338413 4.133227 8.723588 3.938442 7.029708 1.096867 9.694886 7.132019 3.450650 8.162327 2.168379 9.440603 7.715473 6.847604 8.073303 8.290462 8.631659 5.632264 5.468086 2.514972 10.426276 4.825291 9.430811 5.035205 6.043776 0.000000 7.867827 6.322620 10.470540 8.334977 7.933653 3.478674 8.677992 7.046312 9.072172 2.186753 8.080199 4.920588 7.403737 4.669352 9.619970 2.740747 9.188197 4.132099 7.650826 3.940118 9.824652 1.096844 9.372961 8.526300 3.451092 9.586104 2.168257 9.311374 9.718015 8.713946 6.612123 7.293898 6.666355 5.634824 10.556502 2.512571 9.841667 4.830358 6.941889 5.036736 10.746631 0.000000 7.042533 7.574906 9.465236 8.730733 3.456300 5.939325 8.354390 8.687302 3.945408 7.175747 5.893130 7.205949 4.667168 5.991027 5.377540 8.225188 6.205604 8.252018 2.164178 5.007147 3.438075 7.544899 9.250480 1.095858 5.542611 2.191154 6.840946 9.857929 8.620318 9.054420 8.728104 9.630374 4.855547 5.296468 6.002371 9.180993 7.279429 9.226455 2.500189 4.134590 4.348319 8.574869 0.000000 8.164576 7.048428 10.749773 9.165358 6.197208 3.454920 9.331805 8.305792 7.152304 3.944571 7.624730 5.890667 6.504448 4.663682 8.198887 5.376601 8.419041 6.199644 5.314347 2.163446 7.301602 3.437948 9.937658 5.536314 1.095713 6.581094 2.190829 10.005557 10.102656 9.783096 8.196205 8.885762 6.091205 4.852564 9.010672 6.000404 9.355082 7.275690 4.784006 2.501354 8.204610 4.348014 5.213488 0.000000 7.566312 8.014172 9.006458 8.886131 3.952368 7.263353 8.624204 9.127861 3.456215 8.665036 6.192406 8.030722 5.381212 6.922295 4.674642 9.570595 5.909973 9.309084 3.441849 6.495814 2.166706 9.272860 9.029448 2.192368 7.297941 1.095524 8.680768 9.565848 8.622287 9.518326 9.435766 10.009223 6.021258 5.954773 4.842498 10.621693 6.826915 10.199955 4.350689 5.442102 2.503349 10.353393 2.514170 7.027900 0.000000 8.882716 7.565991 11.630739 9.704966 7.849648 3.951126 9.933720 8.584991 8.969245 3.455289 8.728262 6.192517 7.743303 5.379842 9.834116 4.672964 9.740764 5.905539 7.154974 3.441606 9.390005 2.166149 10.651259 7.687936 2.192178 8.819169 1.095480 10.642560 10.870253 10.147802 8.269677 9.000504 7.078171 6.019922 10.735447 4.839629 10.574410 6.827548 6.421914 4.351208 10.332643 2.502964 7.441816 2.513206 9.388124 0.000000 5.538844 4.175451 2.538649 3.398064 7.256076 7.630185 4.621120 3.959775 6.795165 8.264099 5.578830 5.509117 6.698332 6.260694 5.662406 7.661520 4.959695 6.335510 8.532232 8.598527 7.752402 9.672295 2.132892 9.274301 9.923125 8.925388 10.411659 1.099340 4.551697 5.348844 5.018383 3.700817 7.334768 5.976954 5.600015 8.396637 4.251265 6.115292 9.056066 8.406175 7.711897 10.267040 10.281140 10.706158 9.723058 11.489507 0.000000 5.287650 3.647340 3.127102 2.869094 7.640086 7.207747 4.265736 2.998566 7.509275 7.543736 5.728096 4.862919 6.809242 5.931815 6.504791 6.684273 5.539796 5.327275 8.857080 8.385570 8.633962 8.939477 2.182012 9.789852 9.620471 9.691896 9.871027 1.106362 4.525533 4.691039 3.949078 2.349357 7.201509 5.963132 6.707376 7.254000 4.930911 4.853667 9.179598 8.420822 8.792566 9.375777 10.743984 10.524453 10.585765 10.922288 1.788708 0.000000 4.754906 2.573843 3.209740 2.769818 6.319742 5.909624 4.163278 2.721422 6.137712 6.493550 4.809264 3.802165 5.702890 4.585912 5.286983 5.918849 4.559465 4.635845 7.460251 6.941621 7.156675 7.891419 2.181404 8.283276 8.228079 8.150221 8.651032 1.103306 4.496930 4.884754 3.822724 2.494210 6.189742 4.445093 5.517572 6.687210 4.202742 4.533010 7.853719 6.859600 7.333890 8.485673 9.214304 9.056533 9.002567 9.721714 1.800622 1.791759 0.000000 0.1988051 0.1514330 0.0953764 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= 315 316 316 316 316 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 22155 NPrTT= 114177 LenC2= 18820 LenP2D= 57662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.17D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 317 317 317 317 317 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1205.56513867803 -1205.57666665081 -0.011527972781 -1205.83223063747 -0.255563986664 -1205.26127595135 0.570954686119 -1205.95268039610 -0.691404444749 -1205.98996240068 -0.037282004576 -1205.99441706106 -0.004454660389 -1205.99459565371 -0.000178592641 -1205.99461379431 -0.000018140606 -1205.99458708840 0.000026705916 -1205.99460240692 -0.000015318522 -1205.99459959862 0.000002808303 -1205.99460294921 -0.000003350596 -1205.99460299233 -0.000000043121 -1205.99460299480 -0.000000002467 -1205.99460299518 -0.000000000382 -1205.99460299535 -0.000000000169 -1205.99460299531 0.000000000042 -1205.99460300 18 1.201239474056e+03 -8.029176617143e+03 3.012413886804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05166809e+00 -4.01314611e-01 3.20635322e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 7 6 6 6 6 6 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 1 0.006980238 0.002367575 0.013789557 0.007950937 -0.002882044 -0.006445516 -0.068328083 -0.009247432 -0.009882574 0.001633022 -0.003119468 0.007663586 0.012311172 0.005663136 0.009321652 -0.004250634 -0.003688708 -0.016153979 0.004214593 -0.009440481 0.004200183 -0.003266000 -0.014251340 -0.007602458 -0.013293089 -0.004686141 -0.010003425 0.004713842 0.005742812 0.014580328 -0.001188962 0.000556904 0.000012215 0.002788247 -0.000454366 0.002273504 -0.004698902 0.012556182 -0.005994090 0.001455391 0.014721529 0.000096994 -0.008078281 0.012670271 -0.008815398 0.002504640 0.014932772 0.003626255 0.004819830 -0.013387685 0.008615997 -0.001796832 -0.011241174 -0.005734023 0.007535445 -0.011371350 0.009430824 -0.001026393 -0.016204519 -0.002047798 -0.004203967 -0.015676374 -0.000132572 0.002461218 -0.011634637 0.011834842 0.051564664 0.003927859 0.021289507 -0.006662604 0.013137079 -0.007701928 0.001858865 0.016981111 0.000067437 0.002389172 0.016346652 -0.001471522 -0.001496543 0.013705841 -0.010855080 0.009837542 0.003456209 -0.020011439 0.010219847 -0.003771660 -0.000007192 -0.003180777 -0.005924578 -0.007042606 -0.005361989 -0.006635431 -0.003379396 -0.005284747 0.001100074 0.008711328 0.001681404 -0.000731529 0.002425853 -0.000974534 -0.002842431 -0.003734505 -0.002818990 -0.001409326 -0.001977803 0.001012659 0.001020916 0.003703517 -0.000888726 0.001206579 -0.002152376 0.002397810 -0.000043925 0.004726784 0.002848652 0.001833684 0.002122416 -0.001306064 -0.000963848 -0.004430692 -0.004151455 -0.001383972 -0.003122777 0.001359418 0.001683460 0.004763987 0.002232047 0.004527166 0.000556714 -0.000940786 0.002271227 -0.003700905 -0.003394734 0.003110927 -0.003379812 0.000890464 0.004805216 0.001909810 -0.003261945 -0.000874358 0.003632662 0.002862608 -0.004232557 0.003111078 -0.000668687 -0.002225846 0.003312834 0.068328083 0.010065437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1206.01547489487 -1206.01544120737 0.000033687496 -1206.01544432291 -0.000003115535 -1206.01563656137 -0.000192238460 -1206.01565224201 -0.000015680649 -1206.01564948106 0.000002760959 -1206.01565256300 -0.000003081945 -1206.01565266410 -0.000000101101 -1206.01565266507 -0.000000000971 -1206.01565266524 -0.000000000172 -1206.01565266532 -0.000000000072 -1206.01565267 11 1.200012542174e+03 -7.761550253878e+03 2.879057898763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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. Fock matrices will be formed incrementally for 20 cycles. 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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0.088982 0.093633 0.101886 0.109985 0.111930 0.115170 0.115859 0.120914 0.124426 0.127235 0.129229 0.131897 0.135970 0.136271 0.139832 0.143443 0.146888 0.154614 0.163624 0.166217 0.170100 0.173710 0.179914 0.183372 0.188281 0.192512 0.204076 0.208348 0.214105 0.224650 0.234356 0.234884 0.237116 0.240010 0.243501 0.247024 0.249940 0.251193 0.259427 0.260496 0.265423 0.277888 0.281176 0.284471 0.285536 0.288429 0.294514 0.298069 0.305859 0.311109 0.321163 0.323719 0.328441 0.330625 0.335712 0.344921 0.348113 0.348974 0.352767 0.355205 0.357974 0.359982 0.366252 0.371094 0.372328 0.373030 0.374515 0.377401 0.382733 0.384065 0.387784 0.392926 0.398734 0.402742 0.405363 0.408452 0.413685 0.417953 0.420057 0.423677 0.428407 0.432775 0.436714 0.440999 0.444198 0.447374 0.449535 0.459097 0.461977 0.474235 0.477276 0.481194 0.484310 0.489385 0.493200 0.506362 0.523491 0.533272 0.548974 0.560989 0.572420 0.574319 0.586519 0.595407 0.600741 0.616990 0.619920 0.621808 0.633474 0.636720 0.642989 0.648883 0.666931 0.670465 0.677822 0.691838 0.708134 0.712379 0.725837 0.729363 0.753062 0.768315 0.775136 0.777224 0.780888 0.788484 0.805064 0.814640 0.832622 0.834761 0.846386 0.859798 0.864235 0.885443 0.911399 0.926543 0.928139 0.928780 0.947044 0.962960 0.964816 0.973699 0.982004 0.983336 0.986459 1.010938 1.014195 1.016179 1.035820 1.049030 1.053364 1.071823 1.080987 1.096663 1.101882 1.108410 1.126234 1.136831 1.143440 1.147619 1.168689 1.180922 1.200761 1.207812 1.222817 1.229086 1.238232 1.251026 1.269771 1.293468 1.312106 1.316554 1.377950 1.395985 1.413402 1.448155 1.463788 1.469496 1.488979 1.524784 1.687357 1.799365 1.849973 22.255905 22.279287 22.384292 22.462619 22.469417 22.479249 22.531952 22.550578 22.559285 22.568315 22.574257 22.582796 22.595490 22.615504 22.679848 22.685506 22.692816 22.703488 22.741296 22.751207 22.764244 22.771692 22.791829 22.799199 31.485909 41.546902 41.567075 41.578723 29.115832 29.115757 29.117355 22.045342 15.958808 15.959454 15.959043 15.956563 15.956637 15.953940 15.953636 15.954399 15.954377 15.953946 15.953603 15.954505 15.954500 15.955827 15.956051 15.954175 15.954445 15.955848 15.953894 15.954381 15.952682 15.956106 15.954589 15.952795 2.321929 2.540477 2.567911 2.203051 1.509672 1.504622 1.564938 1.565557 1.600224 1.594942 1.571918 1.729476 1.684895 1.659106 1.641348 1.739246 1.686339 1.518319 1.524548 1.674575 1.666934 1.337564 1.335478 1.508765 1.570438 1.525661 1.202667 1.327462 1.198671 1.358129 1.450145 1.420028 1.426611 1.428423 1.416428 1.343940 1.278868 1.239710 1.238785 1.406545 1.393187 1.381028 1.399900 1.299526 1.274096 1.429651 1.150619 1.766505 1.072641 1.417945 1.429609 1.497400 1.389210 1.457992 1.564133 1.573795 1.600897 1.639482 1.661238 1.764122 1.350438 1.462902 1.311340 1.340446 1.980282 2.253974 1.367474 1.412751 1.477689 1.483163 1.399867 1.411752 2.106259 1.588342 1.539144 1.364045 1.418823 2.154470 1.734340 1.672213 2.034623 1.451046 1.483599 1.380622 1.530484 1.222620 1.328826 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2.272878 2.518023 2.545381 2.598294 2.231093 2.445365 2.181262 2.517238 2.054188 2.293984 2.274266 2.258301 2.416522 2.506913 2.624114 2.526759 2.677483 2.803777 2.817381 2.870753 2.893623 2.952806 2.875074 2.921931 2.895198 2.898085 2.915390 2.951281 2.872023 2.922572 2.910931 2.930987 3.026341 2.989822 2.933131 2.876590 2.856024 2.925164 2.843936 2.964961 2.769094 2.720979 2.859152 2.688222 2.714205 2.723616 2.728813 2.709212 2.916598 2.928769 2.877807 2.748516 2.939598 2.986042 2.794529 2.827244 2.872382 2.851503 2.922147 2.853949 3.209883 3.068230 3.205097 3.024758 3.080690 5.134258 5.356756 5.420224 57.410583 57.408617 57.401353 57.405774 57.406210 57.392719 57.396118 57.406616 57.409814 57.401214 57.401343 57.401120 57.401569 57.388825 57.402364 57.403144 57.405163 57.407648 57.398819 57.399346 57.390362 57.389325 57.378526 57.379088 80.074247 105.844500 105.842277 105.839512 1.200012542174D+03 PT35797.100S 2018-01-16T07:00:26.000+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 41 42 43 44 45 46 47 48 49 O O O N C C C C C 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 H -0.251818 -0.284401 -0.247926 -0.103568 0.384147 0.435925 -0.403921 -0.321777 0.367670 0.395156 0.409644 0.472609 -0.585827 -0.626027 -0.462872 -0.453116 -0.369491 -0.341046 -0.389547 -0.426006 -0.425718 -0.442961 0.296144 -0.257629 -0.232023 -0.259766 -0.256542 -0.792532 0.255710 0.245093 0.218558 0.233765 0.290188 0.260944 0.241134 0.243742 0.282110 0.211962 0.257768 0.243426 0.241292 0.246887 0.227671 0.227519 0.227708 0.232584 0.262575 0.234991 0.287591 0.00000 -10.00647 -9.99557 -9.96922 -9.96271 -9.91983 -9.91740 -9.91723 -9.91528 -9.91489 -9.91116 -9.90869 -9.90792 -9.90750 -9.90666 -9.90612 -9.90471 -9.90393 -9.90381 -9.90309 -9.90271 -9.90216 -9.90157 -9.89773 -0.98518 -0.96933 -0.96054 -0.86975 -0.79570 -0.79043 -0.74750 -0.74263 -0.70746 -0.70394 -0.69406 -0.68318 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0.29451 0.29807 0.30586 0.31111 0.32116 0.32372 0.32844 0.33063 0.33571 0.34492 0.34811 0.34897 0.35277 0.35521 0.35797 0.35998 0.36625 0.37109 0.37233 0.37303 0.37452 0.37740 0.38273 0.38406 0.38778 0.39293 0.39873 0.40274 0.40536 0.40845 0.41369 0.41795 0.42006 0.42368 0.42841 0.43278 0.43671 0.44100 0.44420 0.44737 0.44954 0.45910 0.46198 0.47423 0.47728 0.48119 0.48431 0.48939 0.49320 0.50636 0.52349 0.53327 0.54897 0.56099 0.57242 0.57432 0.58652 0.59541 0.60074 0.61699 0.61992 0.62181 0.63347 0.63672 0.64299 0.64888 0.66693 0.67047 0.67782 0.69184 0.70813 0.71238 0.72584 0.72936 0.75306 0.76832 0.77514 0.77722 0.78089 0.78848 0.80506 0.81464 0.83262 0.83476 0.84639 0.85980 0.86424 0.88544 0.91140 0.92654 0.92814 0.92878 0.94704 0.96296 0.96482 0.97370 0.98200 0.98334 0.98646 1.01094 1.01420 1.01618 1.03582 1.04903 1.05336 1.07182 1.08099 1.09666 1.10188 1.10841 1.12623 1.13683 1.14344 1.14762 1.16869 1.18092 1.20076 1.20781 1.22282 1.22909 1.23823 1.25103 1.26977 1.29347 1.31211 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13233 0.85933 0.94275 0.91371 1.25159 0.99881 1.18008 0.43263 0.18390 0.37474 1.13235 0.85932 0.94320 0.91706 1.23835 1.01459 1.17255 0.42620 0.19400 0.37700 1.13252 0.85919 0.97109 0.87010 1.04591 1.08101 1.25100 0.24389 0.38670 0.43852 1.15921 0.83104 0.82387 0.67924 0.96458 1.09944 1.01962 0.06321 0.30938 0.15922 1.17436 0.81383 0.75525 0.44364 0.82297 0.92269 0.85786 0.02666 -0.10211 -0.09344 1.17437 0.81383 0.75590 0.44757 0.87424 0.92082 0.80773 -0.17314 -0.05723 0.06435 1.17441 0.81414 0.74897 0.65056 0.93983 0.73102 0.90046 0.18648 0.06236 0.18326 1.17441 0.81420 0.74867 0.66422 0.85143 0.81716 0.90406 0.08982 0.08305 0.15318 1.17434 0.81385 0.75418 0.44644 0.82919 0.91973 0.86254 0.02245 -0.11282 -0.09224 1.17434 0.81386 0.75427 0.44632 0.87769 0.91746 0.81628 -0.17861 -0.06339 0.05800 1.17447 0.81397 0.77493 0.31972 0.81542 0.90436 0.80816 0.10770 -0.15321 0.02291 1.17445 0.81397 0.77316 0.32683 0.85288 0.82654 0.85211 -0.01645 -0.09136 0.12479 1.17429 0.81396 0.74425 0.58301 0.85050 0.90909 0.88192 0.21868 0.18178 0.21923 1.17431 0.81394 0.74737 0.57924 0.90668 0.89852 0.83241 0.19190 0.15103 0.24863 1.17438 0.81396 0.75047 0.58134 0.82576 0.91567 0.86958 0.22719 0.05927 0.22910 1.17438 0.81398 0.75075 0.57026 0.89357 0.91065 0.80686 0.20113 0.07699 0.21968 1.17432 0.81405 0.74786 0.55258 0.82303 0.95867 0.85472 0.15980 0.15824 0.11442 1.17433 0.81409 0.74626 0.54474 0.86806 0.93693 0.82822 0.08951 0.12647 0.23239 1.17438 0.81402 0.75261 0.54751 0.83046 0.91025 0.87298 0.22128 0.07347 0.20981 1.17438 0.81401 0.75354 0.54967 0.89757 0.90786 0.80768 0.19520 0.06427 0.23235 1.17439 0.81401 0.75311 0.54949 0.82155 0.92681 0.86224 0.21892 0.10557 0.18985 1.17438 0.81402 0.75316 0.54691 0.88838 0.91376 0.80925 0.19836 0.07829 0.23640 1.17462 0.81414 0.79944 0.22932 0.86797 0.75451 0.83053 0.05383 0.12166 0.09089 1.17441 0.81415 0.75400 0.53158 0.81243 0.93879 0.85233 0.14492 0.15661 0.07140 1.17442 0.81414 0.75447 0.53326 0.87067 0.93501 0.79772 0.04883 0.13168 0.18923 1.17440 0.81416 0.75279 0.53321 0.82079 0.92452 0.86194 0.18363 0.03549 0.14902 1.17441 0.81416 0.75341 0.53216 0.87565 0.92996 0.80087 0.09031 0.10250 0.17329 1.17417 0.81428 0.72590 0.71987 0.91242 0.94145 0.89273 0.19058 0.21148 0.19650 0.50715 0.22816 0.51561 0.22703 0.51282 0.23501 0.51619 0.25822 0.51089 0.22319 0.50942 0.21583 0.51533 0.24597 0.51550 0.24897 0.51030 0.20847 0.51662 0.24767 0.51513 0.24388 0.51427 0.23787 0.51608 0.24458 0.51614 0.24597 0.51636 0.25642 0.51618 0.25556 0.51620 0.25734 0.51609 0.25648 0.50530 0.22809 0.50455 0.26441 0.50315 0.21768 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N C C C C C 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 H -0.269877 -0.274629 -0.279930 -0.108828 0.378294 0.371562 -0.391504 -0.300195 0.382330 0.383786 0.411573 0.363076 -0.576720 -0.544031 -0.446717 -0.418239 -0.357690 -0.361010 -0.406753 -0.396534 -0.415936 -0.412919 0.263078 -0.250635 -0.249435 -0.249949 -0.246724 -0.779370 0.264686 0.257362 0.252178 0.225589 0.265920 0.274750 0.238697 0.235534 0.281235 0.235709 0.240985 0.247858 0.239338 0.237893 0.227215 0.228269 0.226464 0.227428 0.266605 0.231039 0.279170 0.00000 1.37848608e+00 -1.64609735e-01 2.87591539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5038 -0.4184 0.7310 3.6036 -159.3230 -148.9595 -159.4002 -13.1560 12.6424 -6.5916 -3.4288 6.9347 -3.5060 -13.1560 12.6424 -6.5916 51.5140 103.0210 -55.8229 82.9132 22.2649 -8.7014 -14.3485 -17.5109 -9.8728 16.7965 -6701.4086 -7136.9027 -1190.7714 -443.2094 -129.1477 -835.7436 145.7967 -445.7602 228.3556 -2302.0954 -1262.3800 -1332.4331 64.7167 -136.5693 -209.1645 0 -1206.0156527 7.552E-9 2.246E-5 -2.5491979,5.1558131,-2.6066152,-9.7811673,9.3992956,-4.9006996 C01 [X(C24H21N1O3)] 1.3784861 -0.1646097 0.2875915 @ -0.000026576 0.000095130 -0.000019232 0.000085493 -0.000024485 0.000080709 0.000003572 0.000006899 -0.000007748 -0.000033739 0.000004628 0.000032053 -0.000002730 -0.000017015 0.000016577 0.000002292 -0.000014522 0.000008442 0.000028600 -0.000099288 -0.000028152 0.000030099 0.000069319 -0.000063167 -0.000000769 -0.000005002 0.000009043 -0.000003618 -0.000022862 0.000003065 0.000035019 -0.000047921 0.000030594 -0.000067889 -0.000031467 -0.000039193 -0.000011948 0.000020449 0.000000617 -0.000009112 0.000028027 -0.000020191 -0.000000592 0.000003107 -0.000009523 0.000006640 0.000021218 -0.000005097 0.000023448 0.000002840 0.000004741 -0.000004341 -0.000031105 0.000004472 -0.000002823 0.000009882 0.000003084 -0.000000995 0.000021892 -0.000005980 -0.000002381 0.000004086 -0.000004594 -0.000002871 0.000016064 0.000000674 0.000016194 0.000019841 -0.000048059 0.000002244 -0.000004844 0.000008675 -0.000009529 -0.000006292 0.000005181 -0.000006723 -0.000006160 -0.000002405 -0.000000254 -0.000004949 0.000004121 0.000000253 -0.000016430 0.000022567 0.000001703 0.000008356 -0.000001369 -0.000000393 0.000006595 -0.000002083 -0.000001341 0.000009740 0.000006842 0.000020672 -0.000004669 -0.000017946 -0.000007532 -0.000003010 -0.000001319 0.000008513 0.000003453 0.000007053 -0.000002527 -0.000002228 0.000001278 0.000000289 0.000007070 0.000001463 -0.000013537 -0.000008591 0.000008770 -0.000030115 -0.000021800 -0.000008873 -0.000000805 -0.000004811 0.000003724 -0.000007639 -0.000003362 0.000011142 -0.000003158 -0.000000096 0.000006121 -0.000000640 0.000002545 0.000000715 -0.000003416 -0.000001845 0.000006504 -0.000003090 0.000002914 0.000003729 -0.000003541 -0.000001081 0.000007129 -0.000003419 0.000002817 0.000004324 0.000000116 0.000000142 -0.000008225 0.000004414 0.000010691 -0.000009445 -0.000001519 0.000006130 -0.000000806 350.26169999999973 AuxInfo=1/0/N:28,26,27,24,25,21,22,19,20,15,16,17,18,13,14,7,8,23,9,10,5,6,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1/rA:49OOO1NC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4;s2s4;s5;s6;s1;s2;s5s11;s6s12;s9;s10;s11s15;s12s16;s5;s6;s9;s10;s3s4;s19;s20;s21s24;s22s25;s23;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000241392 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C24H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.26169999999973 0 1 AuxInfo=1/0/N:28,26,27,24,25,21,22,19,20,15,16,17,18,13,14,7,8,23,9,10,5,6,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1/rA:49OOO1NC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4;s2s4;s5;s6;s1;s2;s5s11;s6s12;s9;s10;s11s15;s12s16;s5;s6;s9;s10;s3s4;s19;s20;s21s24;s22s25;s23;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4481.inp" -scrdir="/scratch/" chk=000241392-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 000241392 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 16 16 16 14 12 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000336 0.000061 0.087322 0.024720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.369695e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2476.4641400821 322 756 322 98 98 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.26169999999973 AuxInfo=1/0/N:28,26,27,24,25,21,22,19,20,15,16,17,18,13,14,7,8,23,9,10,5,6,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1/rA:49OOO1NC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4;s2s4;s5;s6;s1;s2;s5s11;s6s12;s9;s10;s11s15;s12s16;s5;s6;s9;s10;s3s4;s19;s20;s21s24;s22s25;s23;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.171322 0.000000 3.884187 4.206299 0.000000 2.446492 2.380730 2.330306 0.000000 3.706900 4.739044 6.120470 5.393620 0.000000 5.345367 3.710889 7.707517 5.904790 4.780075 0.000000 1.463477 3.288625 2.795729 1.472336 4.937471 6.268952 0.000000 2.929434 1.484884 3.658414 1.449318 5.595141 4.904070 2.495089 0.000000 4.260772 5.135575 5.706275 5.536798 1.450991 5.734401 5.198218 5.984057 0.000000 5.965035 4.258308 8.413052 6.381600 6.016099 1.451473 6.778401 5.172955 7.053453 0.000000 1.418025 3.368604 4.041665 3.144853 2.452642 5.128446 2.493532 3.666035 2.845278 6.055282 0.000000 3.795386 1.412230 5.590920 3.626648 4.822516 2.452029 4.275983 2.487218 5.519614 2.847687 3.972395 0.000000 2.375375 3.865494 5.394215 4.311029 1.429032 4.447992 3.723991 4.479447 2.484283 5.469359 1.397030 3.999785 0.000000 4.242474 2.384822 6.294167 4.584168 4.075314 1.428848 5.042093 3.698190 4.847829 2.486605 3.994102 1.397425 3.601530 0.000000 3.763169 4.740515 4.403444 4.636685 2.478171 6.270725 4.347397 5.358566 1.432540 7.504064 2.438113 5.474709 2.832120 5.134293 0.000000 5.621550 3.756642 7.852998 5.685002 6.532329 2.479565 6.187169 4.340716 7.512383 1.432382 6.011314 2.445016 5.720864 2.837876 7.713315 0.000000 2.514055 3.892819 3.373884 3.365446 2.859811 6.020560 2.955062 4.216560 2.470659 7.075617 1.431732 4.781293 2.463126 4.772025 1.396534 7.048833 0.000000 4.615204 2.500837 6.508216 4.341013 6.040909 2.854830 4.977565 2.963760 6.867286 2.466653 5.099875 1.433992 5.102610 2.462577 6.836788 1.396703 6.039539 0.000000 4.880835 5.687623 7.532569 6.655870 1.436797 4.726399 6.212232 6.663547 2.485553 5.960309 3.777277 5.450396 2.506385 4.439491 3.785519 6.745411 4.296225 6.544515 0.000000 6.209586 4.887848 8.634852 7.023965 4.727701 1.436702 7.279188 6.169419 5.672347 2.486498 5.729619 3.775251 4.791682 2.503570 6.490140 3.786784 6.528374 4.291206 4.282131 0.000000 5.693835 6.326316 6.862448 6.879381 2.487885 6.484166 6.611280 7.293924 1.434226 7.882323 4.279234 6.621661 3.788791 5.765955 2.511552 8.514333 3.790163 7.983808 2.841578 6.135835 0.000000 7.232778 5.691730 9.837724 7.795814 6.967098 2.488510 8.124413 6.582423 8.077578 1.434380 7.290975 4.281772 6.545900 3.790526 8.683852 2.510446 8.348133 3.786990 6.651169 2.843279 8.776563 0.000000 3.537246 3.110409 1.266050 1.413270 5.942055 6.750971 2.493993 2.508974 5.740955 7.352258 3.850911 4.508586 5.103791 5.353366 4.616715 6.713151 3.520295 5.345895 7.281249 7.787031 6.955416 8.785479 0.000000 6.136987 6.750488 8.401643 7.769722 2.462498 5.604004 7.396704 7.825422 2.849620 6.911795 4.914991 6.538628 3.777814 5.408860 4.281691 7.828572 5.134243 7.683791 1.396562 4.884133 2.451954 7.482684 8.232848 0.000000 7.403202 6.141017 9.991596 8.291397 5.878798 2.461007 8.510095 7.351895 6.892240 2.848940 6.995521 4.912940 5.970541 3.774760 7.804574 4.280903 7.863299 5.128383 5.201166 1.396004 7.244815 2.452423 9.114682 5.672780 0.000000 6.483374 7.034386 8.109876 7.870314 2.856930 6.432294 7.571967 8.107014 2.461591 7.824772 5.121180 7.065833 4.285710 6.009757 3.782926 8.656987 4.932168 8.344605 2.456477 5.798138 1.396767 8.518263 8.092574 1.433188 6.710417 0.000000 7.860941 6.483456 10.539950 8.635129 6.913680 2.855744 8.890634 7.533279 8.013207 2.460539 7.696344 5.120959 6.761329 4.284398 8.816725 3.781283 8.690620 4.927157 6.335580 2.456699 8.507051 1.396425 9.564012 6.957380 1.433371 8.042759 0.000000 4.763512 3.225288 2.445625 2.502664 6.768738 6.800185 3.867502 2.886424 6.519890 7.339078 4.970537 4.560275 6.058973 5.444188 5.485916 6.659965 4.616504 5.308334 8.015680 7.865548 7.599903 8.757391 1.522362 8.878052 9.165300 8.694794 9.566629 0.000000 2.150098 4.109908 2.272491 2.087888 5.168577 7.149773 1.102634 3.399819 5.171048 7.769413 2.771991 5.211224 4.125845 5.872712 4.116517 7.239600 2.759214 6.016665 6.529536 8.066813 6.528001 9.120298 2.509694 7.609743 9.339302 7.611820 9.819004 4.025308 0.000000 2.014725 3.875443 3.587684 2.122266 5.712055 6.683230 1.102347 2.808454 6.132254 6.985913 3.326748 4.682073 4.388255 5.579143 5.369353 6.250848 3.982632 5.092295 6.891285 7.772677 7.560724 8.278170 3.250344 8.150501 8.914031 8.447214 9.144023 4.529238 1.812722 0.000000 2.752549 2.128602 4.414850 2.087669 5.699182 4.830970 2.540398 1.104889 6.314891 4.899672 3.774207 2.596917 4.432649 3.820845 5.826377 3.972990 4.630233 2.709690 6.664299 6.135407 7.672697 6.239708 3.393717 7.928543 7.211005 8.378634 7.259269 3.947290 3.603575 2.475781 0.000000 4.004700 2.115178 3.973110 2.112142 6.612037 5.441408 3.365074 1.104688 6.926790 5.549474 4.730419 3.001230 5.552943 4.310559 6.244172 4.555453 5.142733 3.174259 7.660714 6.765915 8.186266 6.930925 2.739093 8.779997 7.897757 9.019064 7.972310 2.608726 4.158023 3.552872 1.813010 0.000000 2.553434 4.017107 6.073867 4.637795 2.196487 4.059951 4.002125 4.556859 3.482917 4.890431 2.154487 3.838461 1.094922 3.465510 3.926757 5.148637 3.448253 4.703778 2.757929 4.459126 4.679742 5.874129 5.648681 4.147577 5.499646 4.943231 6.136694 6.576991 4.598952 4.429340 4.262699 5.627444 0.000000 4.099278 2.571431 5.922636 4.547703 3.284221 2.197527 4.944924 3.971312 3.875085 3.485195 3.503392 2.153403 3.086036 1.094380 4.210528 3.931923 4.059998 3.447550 3.750020 2.755947 4.731178 4.681529 5.132708 4.610669 4.145102 5.048343 4.942226 5.293709 5.614751 5.657910 4.268002 4.671706 3.255685 0.000000 4.663278 5.446320 4.460703 5.185889 3.470824 7.154232 5.012193 6.027203 2.185346 8.415471 3.433215 6.297753 3.928550 5.986366 1.096437 8.610156 2.157151 7.683044 4.666389 7.338284 2.742611 9.607817 4.872784 4.923904 8.660687 4.132778 9.717944 5.638231 4.603394 6.066747 6.614225 6.811869 5.023133 5.020199 0.000000 6.419121 4.655408 8.631102 6.403262 7.556028 3.471833 6.898220 5.014668 8.573391 2.184961 6.948310 3.441415 6.686952 3.934399 8.753926 1.096541 8.026196 2.161296 7.734731 4.667112 9.591610 2.740271 7.463661 8.832962 4.922326 9.710503 4.130112 7.370164 7.979618 6.818127 4.534859 5.087906 6.039129 5.028430 9.657038 0.000000 2.799645 4.075045 2.388065 2.971114 3.954461 6.752875 2.663638 4.108189 3.456816 7.719935 2.207866 5.191344 3.456924 5.419047 2.159074 7.523385 1.094756 6.380306 5.390728 7.389017 4.668551 9.055518 2.810579 6.200232 8.745378 5.900287 9.505231 4.019733 2.160225 3.717097 4.638312 4.907808 4.352943 4.785520 2.475531 8.452956 0.000000 4.792578 2.770767 6.335689 4.129791 6.794046 3.949894 4.861813 2.695338 7.551820 3.456124 5.507404 2.203619 5.734784 3.453109 7.346071 2.162247 6.400021 1.095303 7.425682 5.386306 8.742869 4.670184 5.134578 8.606423 6.196819 9.212104 5.899548 5.047436 5.908818 4.817997 2.364758 2.622816 5.363920 4.347739 8.147781 2.486077 6.573654 0.000000 4.981797 5.805305 8.048274 6.888052 2.188657 4.364691 6.397601 6.731979 3.476576 5.438107 4.125804 5.344561 2.735449 4.335971 4.662954 6.276714 4.934806 6.250930 1.096764 3.898960 3.938341 5.991642 7.688892 2.168746 4.642714 3.454141 5.658521 8.430241 6.852367 6.933068 6.568507 7.732002 2.530969 3.894591 5.620778 7.191866 6.014824 7.157780 0.000000 6.126528 4.991079 8.382805 7.014908 4.067626 2.187933 7.227849 6.349936 4.869932 3.476920 5.410455 4.121079 4.424853 2.730140 5.794373 4.663640 6.038594 4.928504 3.556248 1.096624 5.173180 3.939898 7.651293 3.970612 2.169439 4.785908 3.454959 7.774571 7.897014 7.845820 6.436839 7.014229 4.305081 2.526144 6.580950 5.621092 6.950584 6.007555 3.393894 0.000000 6.326875 6.875513 6.902773 7.264569 3.477702 7.345484 7.068755 7.802463 2.186046 8.757972 4.916381 7.320983 4.666502 6.540063 2.741589 9.338414 4.133227 8.723588 3.938442 7.029708 1.096867 9.694887 7.132019 3.450650 8.162327 2.168379 9.440602 7.715474 6.847604 8.073303 8.290462 8.631659 5.632264 5.468085 2.514972 10.426276 4.825291 9.430811 5.035205 6.043776 0.000000 7.867827 6.322620 10.470540 8.334977 7.933653 3.478674 8.677992 7.046312 9.072172 2.186753 8.080199 4.920588 7.403737 4.669352 9.619971 2.740747 9.188198 4.132099 7.650826 3.940118 9.824652 1.096843 9.372961 8.526300 3.451092 9.586104 2.168257 9.311374 9.718015 8.713946 6.612123 7.293898 6.666355 5.634825 10.556502 2.512571 9.841667 4.830358 6.941889 5.036735 10.746631 0.000000 7.042532 7.574906 9.465235 8.730732 3.456300 5.939325 8.354390 8.687301 3.945408 7.175746 5.893129 7.205949 4.667168 5.991026 5.377540 8.225188 6.205604 8.252017 2.164177 5.007147 3.438075 7.544899 9.250479 1.095858 5.542611 2.191154 6.840945 9.857929 8.620317 9.054419 8.728103 9.630374 4.855546 5.296468 6.002370 9.180993 7.279429 9.226454 2.500188 4.134589 4.348319 8.574868 0.000000 8.164576 7.048429 10.749773 9.165359 6.197208 3.454921 9.331806 8.305792 7.152305 3.944572 7.624730 5.890667 6.504448 4.663682 8.198889 5.376601 8.419043 6.199644 5.314348 2.163447 7.301603 3.437949 9.937659 5.536314 1.095713 6.581095 2.190829 10.005557 10.102657 9.783096 8.196205 8.885763 6.091206 4.852565 9.010672 6.000404 9.355083 7.275690 4.784006 2.501355 8.204611 4.348013 5.213488 0.000000 7.566312 8.014172 9.006457 8.886132 3.952368 7.263353 8.624204 9.127861 3.456215 8.665036 6.192406 8.030722 5.381212 6.922295 4.674643 9.570596 5.909973 9.309083 3.441849 6.495814 2.166706 9.272860 9.029448 2.192368 7.297941 1.095525 8.680767 9.565848 8.622288 9.518326 9.435766 10.009223 6.021258 5.954773 4.842498 10.621693 6.826916 10.199955 4.350689 5.442103 2.503349 10.353393 2.514170 7.027901 0.000000 8.882716 7.565992 11.630740 9.704967 7.849648 3.951127 9.933721 8.584992 8.969245 3.455289 8.728263 6.192517 7.743303 5.379843 9.834117 4.672964 9.740765 5.905539 7.154974 3.441607 9.390005 2.166150 10.651259 7.687936 2.192178 8.819170 1.095481 10.642560 10.870254 10.147802 8.269677 9.000504 7.078172 6.019923 10.735447 4.839629 10.574411 6.827548 6.421914 4.351208 10.332644 2.502964 7.441816 2.513206 9.388124 0.000000 5.538844 4.175450 2.538650 3.398064 7.256076 7.630185 4.621120 3.959776 6.795165 8.264099 5.578831 5.509117 6.698332 6.260694 5.662406 7.661521 4.959695 6.335511 8.532233 8.598526 7.752402 9.672295 2.132892 9.274301 9.923125 8.925388 10.411659 1.099340 4.551698 5.348844 5.018383 3.700818 7.334768 5.976954 5.600016 8.396637 4.251265 6.115293 9.056066 8.406175 7.711897 10.267040 10.281140 10.706158 9.723058 11.489508 0.000000 5.287650 3.647339 3.127102 2.869094 7.640086 7.207747 4.265736 2.998566 7.509275 7.543736 5.728095 4.862919 6.809242 5.931815 6.504791 6.684273 5.539796 5.327275 8.857080 8.385570 8.633962 8.939477 2.182012 9.789852 9.620471 9.691895 9.871027 1.106362 4.525533 4.691039 3.949078 2.349357 7.201508 5.963131 6.707376 7.254000 4.930911 4.853668 9.179598 8.420821 8.792566 9.375777 10.743983 10.524453 10.585765 10.922288 1.788708 0.000000 4.754906 2.573842 3.209740 2.769818 6.319742 5.909624 4.163278 2.721422 6.137712 6.493550 4.809264 3.802165 5.702889 4.585912 5.286983 5.918850 4.559466 4.635845 7.460251 6.941621 7.156675 7.891419 2.181403 8.283276 8.228079 8.150221 8.651032 1.103306 4.496929 4.884753 3.822724 2.494210 6.189742 4.445093 5.517573 6.687210 4.202742 4.533011 7.853719 6.859600 7.333890 8.485673 9.214303 9.056534 9.002567 9.721714 1.800622 1.791759 0.000000 C24H21NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.26169999999973 AuxInfo=1/0/N:28,26,27,24,25,21,22,19,20,15,16,17,18,13,14,7,8,23,9,10,5,6,11,12,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.1/rA:49OOO1NC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s4;s2s4;s5;s6;s1;s2;s5s11;s6s12;s9;s10;s11s15;s12s16;s5;s6;s9;s10;s3s4;s19;s20;s21s24;s22s25;s23;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1988051 0.1514330 0.0953764 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= 22155 NPrTT= 114177 LenC2= 18820 LenP2D= 57662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.17D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 317 317 317 317 317 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1205.60427960772 -1205.56915731646 0.035122291258 -1205.85168363802 -0.282526321558 -1205.86658812859 -0.014904490570 -1206.00931831480 -0.142730186204 -1206.01403288573 -0.004714570936 -1206.01553472376 -0.001501838023 -1206.01585371848 -0.000318994722 -1206.01587224982 -0.000018531344 -1206.01561820804 0.000254041785 -1206.01563782871 -0.000019620670 -1206.01563036895 0.000007459753 -1206.01563896840 -0.000008599449 -1206.01563925910 -0.000000290702 -1206.01563926365 -0.000000004547 -1206.01563926395 -0.000000000300 -1206.01563926396 -0.000000000004 -1206.01563926404 -0.000000000081 -1206.01563926 18 1.200012661608e+03 -7.761550575511e+03 2.879058134558e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 939524096 MDV= 939310647 LenX= 939310647 LenY= 939206522 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523280 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 9.33D+02 1.38D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.25D+02 2.18D+00. 147 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 1.18D+00 6.90D-02. 147 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 3.43D-04 1.03D-03. 114 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 8.53D-08 2.43D-05. 17 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 8.54D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 3.53D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 721 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.956 54.154 311.138 24.945 -47.742 169.519 742.331 138.816 625.135 72.375 -152.319 324.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10439.800S 2018-01-16T07:44:17.000+01:00 -18.79562 -18.79520 -18.75182 -14.05298 -10.02052 -10.00647 -9.99557 -9.96922 -9.96270 -9.91983 -9.91740 -9.91722 -9.91528 -9.91489 -9.91115 -9.90869 -9.90792 -9.90750 -9.90665 -9.90612 -9.90470 -9.90393 -9.90381 -9.90309 -9.90271 -9.90216 -9.90156 -9.89772 -0.98518 -0.96933 -0.96054 -0.86975 -0.79570 -0.79043 -0.74750 -0.74263 -0.70746 -0.70394 -0.69406 -0.68318 -0.67002 -0.66637 -0.65485 -0.64042 -0.62086 -0.57247 -0.56563 -0.55770 -0.54896 -0.54133 -0.53549 -0.51978 -0.49473 -0.49292 -0.46562 -0.46461 -0.45981 -0.45718 -0.44718 -0.43868 -0.42292 -0.41602 -0.40983 -0.40874 -0.40232 -0.40116 -0.39450 -0.38391 -0.37773 -0.37590 -0.37223 -0.36950 -0.36680 -0.36158 -0.35683 -0.35367 -0.35116 -0.34519 -0.33949 -0.32926 -0.32072 -0.31727 -0.30805 -0.30115 -0.30051 -0.29570 -0.28787 -0.28027 -0.26961 -0.26587 -0.25220 -0.24708 -0.24042 -0.22049 -0.21499 -0.20841 -0.18807 -0.18160 -0.07250 -0.06567 -0.04967 -0.03920 -0.03378 -0.01374 -0.00443 0.03742 0.05053 0.05226 0.06347 0.06775 0.07565 0.08900 0.09364 0.10190 0.10999 0.11194 0.11517 0.11586 0.12091 0.12442 0.12724 0.12923 0.13190 0.13597 0.13627 0.13982 0.14345 0.14690 0.15462 0.16361 0.16622 0.17011 0.17371 0.17992 0.18336 0.18829 0.19252 0.20409 0.20836 0.21410 0.22467 0.23436 0.23489 0.23712 0.24001 0.24348 0.24701 0.24995 0.25120 0.25942 0.26050 0.26542 0.27790 0.28120 0.28446 0.28554 0.28844 0.29450 0.29809 0.30587 0.31112 0.32120 0.32377 0.32844 0.33061 0.33572 0.34493 0.34812 0.34898 0.35278 0.35520 0.35798 0.35997 0.36626 0.37111 0.37233 0.37304 0.37455 0.37739 0.38274 0.38408 0.38781 0.39293 0.39874 0.40274 0.40536 0.40849 0.41370 0.41796 0.42006 0.42369 0.42840 0.43280 0.43672 0.44100 0.44420 0.44739 0.44953 0.45909 0.46198 0.47424 0.47731 0.48118 0.48432 0.48936 0.49319 0.50640 0.52351 0.53329 0.54898 0.56100 0.57243 0.57434 0.58654 0.59543 0.60073 0.61699 0.61993 0.62185 0.63349 0.63673 0.64300 0.64888 0.66697 0.67048 0.67784 0.69185 0.70815 0.71238 0.72584 0.72936 0.75305 0.76833 0.77515 0.77723 0.78091 0.78846 0.80506 0.81463 0.83263 0.83477 0.84641 0.85979 0.86423 0.88546 0.91140 0.92656 0.92814 0.92878 0.94706 0.96298 0.96482 0.97372 0.98207 0.98334 0.98647 1.01095 1.01421 1.01619 1.03585 1.04904 1.05338 1.07181 1.08098 1.09667 1.10191 1.10841 1.12624 1.13682 1.14345 1.14762 1.16868 1.18097 1.20070 1.20780 1.22282 1.22912 1.23824 1.25099 1.26977 1.29346 1.31212 1.31656 1.37793 1.39601 1.41339 1.44812 1.46379 1.46950 1.48896 1.52481 1.68736 1.79937 1.84998 22.25591 22.27929 22.38430 22.46262 22.46942 22.47925 22.53195 22.55058 22.55929 22.56832 22.57426 22.58280 22.59549 22.61551 22.67985 22.68551 22.69282 22.70349 22.74130 22.75121 22.76425 22.77169 22.79183 22.79920 31.48591 41.54690 41.56707 41.57873 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N C C C C C 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 H -0.269936 -0.274647 -0.279976 -0.108821 0.378238 0.371632 -0.391431 -0.300021 0.382189 0.383866 0.411855 0.362948 -0.576797 -0.543855 -0.446700 -0.418257 -0.357687 -0.361177 -0.406709 -0.396511 -0.415943 -0.412993 0.263116 -0.250666 -0.249484 -0.249966 -0.246696 -0.779417 0.264645 0.257384 0.252120 0.225560 0.265953 0.274735 0.238682 0.235560 0.281143 0.235758 0.241003 0.247842 0.239325 0.237912 0.227226 0.228282 0.226462 0.227417 0.266612 0.231048 0.279176 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 24 25 26 27 28 O O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.269936 -0.274647 -0.279976 -0.108821 0.378238 0.371632 0.130598 0.177659 0.382189 0.383866 0.411855 0.362948 -0.310843 -0.269120 -0.208018 -0.182697 -0.076544 -0.125419 -0.165706 -0.148669 -0.176618 -0.175081 0.263116 -0.023439 -0.021202 -0.023504 -0.019279 -0.002581 0.00000 6.80805180e-01 -1.24364653e+00 1.09058272e-02 3.65955982e+02 5.41540205e+01 3.11137602e+02 2.49447949e+01 -4.77417591e+01 1.69519031e+02 -7.2372 -2.5160 0.0001 0.0002 0.0008 5.5552 10.6253 17.3249 25.8480 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6534 17.1085 25.7375 30.4788 54.6040 67.0906 83.1180 99.8449 106.6903 132.6099 158.5542 165.7618 174.5880 186.9101 191.8298 237.9841 269.8434 291.4994 306.9063 320.6742 344.0770 373.7816 388.2259 404.1606 404.8015 413.3811 457.1325 476.0291 478.1674 493.7287 501.0701 514.7219 518.1221 529.7313 536.6867 566.6598 585.5694 599.3567 616.3554 623.6292 647.8761 649.7874 679.6642 708.4796 755.7993 756.9853 758.2214 759.4833 773.7074 777.4088 800.2338 813.5048 825.6859 846.7703 862.6727 866.9423 869.0584 899.6597 907.3030 922.4902 934.1314 942.1660 945.2762 953.3579 956.4168 967.7990 970.6048 974.5066 988.9960 990.8033 996.3858 1021.7900 1022.1131 1038.7167 1044.3984 1108.0511 1121.4667 1126.6210 1153.1053 1158.1372 1159.4659 1170.4825 1173.0976 1174.7523 1204.0781 1232.0631 1238.8542 1246.3161 1251.6548 1254.5900 1273.1374 1273.9809 1284.0130 1352.8925 1357.7898 1359.7400 1376.8927 1383.7051 1398.5722 1409.4619 1410.7574 1421.6391 1423.0039 1438.0963 1439.1717 1449.0163 1461.7862 1463.9234 1473.9798 1478.7890 1483.0950 1512.9689 1516.3066 1578.1561 1579.7419 1603.2400 1603.6545 1610.2127 1641.4250 1643.2804 2992.6378 3002.2491 3034.6188 3067.6504 3084.3074 3102.3691 3118.3823 3118.9482 3123.8404 3124.2117 3125.8217 3128.0253 3136.4888 3140.8246 3142.1927 3150.2116 3151.1945 3152.4875 3160.1493 3160.2477 3161.5968 6.0846 5.8567 4.7397 4.5024 4.6617 5.6153 5.3595 4.3335 5.9055 5.7339 5.9149 4.0496 1.1254 3.6622 3.7987 4.4673 5.8021 4.9800 5.4698 3.2521 5.0030 4.1403 2.4932 3.2719 3.2658 4.1466 4.5788 2.5326 2.5364 3.9951 6.3468 6.1254 5.7811 3.6252 3.9550 3.6135 3.8419 4.7009 6.3776 5.7772 2.9253 3.0531 6.0295 5.9025 1.3339 4.4706 1.3229 4.7329 2.3724 2.5717 4.2046 1.5456 1.3506 4.8387 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