Gaussian 09 GINC-KIMIK2035 CBGUSER 000188735 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 390.2545063999997 0 1 AuxInfo=1/0/N:17,16,30,15,13,28,29,21,22,19,20,8,10,11,12,9,18,14,26,27,23,25,24,1,2,6,7,5,4,3/E:(6,7)(8,9)(10,11)(19,20)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:50FFOO1O1NNCC3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s11;s9;s3;s12;s13s15;s12;s6;s14;s14;s18s19;s18s20;;s4s6s7;s5s7s23;s1s23;s2s23;s26;s27;s28s29;s8;s8;s10;s10;s11;s13;s15;s16;s17;s17;s17;s19;s20;s21;s22;s6;s7;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25297.inp" -scrdir="/scratch/" chk=000188735.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 000188735 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 19 19 16 16 16 14 14 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 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 22 23 23 23 26 27 28 28 29 29 30 26 27 10 14 24 25 18 24 46 24 25 47 9 10 31 32 11 13 33 34 12 35 15 17 16 36 19 20 16 37 38 39 40 41 21 22 21 42 22 43 44 45 25 26 27 28 29 30 48 30 49 50 1.3284 1.3284 1.4619 1.3761 1.2186 1.2157 1.4376 1.3885 1.0398 1.4555 1.4077 1.0319 1.5034 1.529 1.1113 1.1111 1.4012 1.4027 1.103 1.1029 1.4031 1.0876 1.4043 1.4945 1.3973 1.0872 1.4129 1.3985 1.3965 1.0871 1.0896 1.098 1.1005 1.0983 1.4156 1.4017 1.3861 1.0886 1.3981 1.086 1.0904 1.0968 1.4925 1.4037 1.4037 1.397 1.397 1.3989 1.091 1.3989 1.091 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 18 18 24 24 24 25 9 9 9 10 10 31 8 8 11 3 3 3 8 8 33 9 9 12 11 11 15 9 9 16 3 3 19 12 12 16 13 13 15 12 12 12 39 39 40 6 6 21 14 14 21 14 14 22 18 18 19 18 18 20 25 25 26 4 4 6 5 5 7 1 1 23 2 2 23 26 26 30 27 27 30 28 28 29 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 29 29 29 30 30 30 14 24 46 46 25 47 47 10 31 32 31 32 32 11 13 13 8 33 34 33 34 34 12 35 35 15 17 17 16 36 36 19 20 20 16 37 37 15 38 38 39 40 41 40 41 41 21 22 22 21 42 42 22 43 43 19 44 44 20 45 45 26 27 27 6 7 7 7 23 23 23 28 28 23 29 29 30 48 48 30 49 49 29 50 50 117.9646 124.0328 116.4707 119.4965 127.6248 112.9525 119.4226 110.2724 111.3435 111.3839 109.6326 109.6675 104.3844 119.993 120.0611 119.9447 102.5574 108.8383 108.8449 112.6448 112.6528 110.8696 120.211 119.9372 119.8516 119.6336 120.0792 120.2831 119.7325 120.2577 120.0097 112.6869 125.7916 121.5215 119.9425 120.1136 119.9439 120.5353 119.7171 119.7476 112.4528 110.5952 112.2961 107.1235 106.948 107.1197 116.5127 123.0154 120.4719 119.0971 119.3305 121.5724 119.0692 121.7549 119.1759 119.8618 120.4709 119.6673 119.9786 120.6398 119.3816 121.9034 121.9038 116.1129 127.2701 115.9908 116.7391 121.9706 124.3326 113.6968 118.3119 118.6917 122.9942 118.3111 118.6927 122.9939 118.515 120.8581 120.6262 118.5152 120.8572 120.6269 120.8677 119.5661 119.5662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 24 24 46 46 18 18 46 46 25 25 47 47 24 24 47 47 10 10 31 31 32 32 9 9 9 31 31 31 32 32 32 8 8 13 13 8 8 11 11 9 9 35 35 11 11 17 17 11 11 11 15 15 15 9 9 36 36 3 3 20 20 3 3 19 19 12 12 37 37 6 6 22 22 6 6 21 21 14 14 42 42 14 14 43 43 26 26 27 27 25 25 27 27 25 25 26 26 1 1 23 23 2 2 23 23 26 26 48 48 27 27 49 49 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 10 10 10 14 14 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 17 17 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 8 33 34 19 20 21 22 21 22 4 7 4 7 4 6 4 6 5 23 5 23 11 13 11 13 11 13 3 33 34 3 33 34 3 33 34 12 35 12 35 16 36 16 36 15 17 15 17 16 37 16 37 39 40 41 39 40 41 15 38 15 38 21 42 21 42 22 43 22 43 13 38 13 38 19 44 19 44 20 45 20 45 18 44 18 44 18 45 18 45 5 7 5 7 1 28 1 28 2 29 2 29 30 48 30 48 30 49 30 49 29 50 29 50 28 50 28 50 179.9761 60.453 -60.4888 179.9642 -0.0522 179.8473 -0.1647 -0.1475 179.8405 -0.0125 179.9865 179.9822 -0.0189 -179.971 0.0299 0.0279 -179.9712 0.0083 -179.9925 -179.9905 0.0087 88.9139 -90.6892 -33.0159 147.381 -149.0845 31.3124 -179.2688 -62.4373 63.8882 -56.3329 60.4987 -173.1759 57.721 174.5526 -59.1219 -179.7671 0.4251 -0.1635 -179.9713 179.8394 -0.2908 0.236 -179.8941 -0.0016 -179.2721 179.8064 0.5358 0.0936 -179.8233 179.3627 -0.5542 -153.8256 86.4635 -33.1382 26.9086 -92.8023 147.5961 -0.1446 179.8525 179.9852 -0.0177 179.9776 -0.0279 -0.0068 179.9876 -179.9756 0.0356 0.0067 -179.9821 -0.0205 179.9824 179.8966 -0.1005 179.9925 -0.0048 0.0042 -179.9932 -179.9919 0.0092 -0.0044 179.9967 0.0013 179.9987 -179.993 0.0044 -0.001 179.9979 179.988 -0.013 88.3061 -91.693 -88.3165 91.6844 3.4886 -177.0659 -179.7043 -0.2589 -3.4874 177.0663 179.7056 0.2593 179.7352 -0.5813 0.2918 179.9753 -179.7369 0.5789 -0.2926 -179.9768 -0.3141 179.722 -179.9984 0.0377 0.3145 -179.7216 179.9994 -0.0367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 300 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 15385 LenP2D= 47254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.07D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00207 0.00365 0.00454 0.00838 0.01149 0.01154 0.01316 0.01508 0.01519 0.01534 0.01575 0.01672 0.01698 0.01758 0.01946 0.01984 0.02016 0.02042 0.02053 0.02059 0.02065 0.02073 0.02082 0.02085 0.02091 0.02100 0.02102 0.02104 0.02111 0.02113 0.02117 0.02120 0.02130 0.02140 0.02163 0.02226 0.02438 0.03495 0.04341 0.04632 0.05438 0.05468 0.05763 0.06118 0.07149 0.07261 0.09060 0.11163 0.12659 0.13505 0.14311 0.15749 0.15902 0.15949 0.15996 0.15998 0.16000 0.16000 0.16001 0.16001 0.16003 0.16004 0.16015 0.16038 0.16111 0.16310 0.19478 0.20185 0.21500 0.21995 0.22008 0.22708 0.22753 0.22913 0.23188 0.23429 0.23445 0.23624 0.23879 0.24122 0.24759 0.24865 0.24985 0.25000 0.25120 0.25917 0.26692 0.29178 0.29769 0.31936 0.32422 0.32464 0.32584 0.32889 0.33081 0.33347 0.33388 0.33636 0.33827 0.33895 0.34297 0.34463 0.34693 0.34708 0.34779 0.34900 0.34914 0.35023 0.35103 0.35142 0.35232 0.35703 0.36735 0.37919 0.39627 0.40586 0.41045 0.41515 0.41608 0.41729 0.42028 0.42610 0.43329 0.43946 0.44533 0.45134 0.45193 0.45653 0.45739 0.45922 0.46114 0.46236 0.46374 0.47290 0.47923 0.48776 0.50911 0.54584 0.56164 0.58869 0.72566 0.88387 0.89235 RFO step: Lambda=-2.42088283D-08. 1 2 0.00096465 0.00000071 0.00000015 0.00000002 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 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 2.67017 2.63694 2.78377 2.65483 2.38986 2.40735 2.69091 2.59715 1.96222 2.74085 2.62591 1.93560 2.87812 2.90664 2.08837 2.08870 2.67792 2.68035 2.09651 2.09628 2.67998 2.07611 2.68048 2.87157 2.66853 2.07339 2.67917 2.67587 2.67061 2.07295 2.07120 2.08650 2.09294 2.08731 2.68964 2.67827 2.65125 2.06725 2.66871 2.06702 2.07245 2.06310 2.84734 2.67900 2.68556 2.64819 2.65461 2.66869 2.06492 2.66735 2.06522 2.06684 2.05315 2.21611 2.06288 2.00418 2.24748 1.94882 2.08422 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0.00000 0.00001 -0.00075 -0.00075 -0.00078 0.00057 0.00046 0.00004 0.00014 -0.00030 -0.00021 -0.00003 -0.00008 0.00031 0.00026 -0.00034 -0.00030 0.00004 0.00009 0.00020 0.00039 -0.00021 -0.00002 0.00084 0.00075 0.00081 0.00072 0.00083 0.00074 -0.00008 -0.00010 -0.00007 -0.00008 -0.00010 -0.00007 -0.00007 -0.00010 -0.00007 -0.00010 -0.00008 -0.00001 0.00001 0.00011 0.00004 0.00002 -0.00005 -0.00002 0.00005 -0.00003 0.00004 0.00003 0.00001 -0.00004 -0.00005 0.00055 0.00056 0.00056 0.00062 0.00063 0.00063 0.00000 -0.00001 0.00006 0.00005 -0.00004 0.00002 0.00006 0.00012 0.00004 -0.00010 -0.00007 -0.00021 -0.00002 -0.00001 -0.00001 0.00000 0.00005 0.00000 -0.00004 -0.00009 -0.00007 0.00004 0.00003 0.00014 -0.00001 0.00005 -0.00007 -0.00001 0.00003 -0.00009 0.00016 0.00005 -0.00026 -0.00045 -0.00043 -0.00062 -0.00011 -0.00025 0.00005 -0.00008 0.00026 0.00017 0.00011 0.00001 -0.00002 -0.00006 0.00012 0.00007 -0.00007 -0.00009 0.00003 0.00000 -0.00007 0.00000 -0.00003 0.00005 0.00000 -0.00007 0.00003 -0.00004 0.00000 -0.00001 0.00004 0.00001 0.00005 0.00001 -0.00003 -0.00001 0.00001 -0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00006 -0.00004 0.00005 0.00000 0.00001 0.00008 -0.00006 -0.00004 0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00006 -0.00001 0.00008 -0.00007 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00006 -0.00006 -0.00003 0.00002 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00008 0.00007 0.00003 -0.00010 0.00007 -0.00003 0.00001 0.00002 -0.00123 -0.00131 -0.00129 0.00134 0.00140 -0.00017 -0.00014 -0.00047 -0.00044 -0.00002 -0.00003 0.00027 0.00026 -0.00041 -0.00040 0.00007 0.00008 0.00031 0.00050 -0.00020 -0.00002 0.00014 0.00015 0.00011 0.00011 0.00009 0.00010 -0.00016 -0.00016 -0.00012 -0.00014 -0.00014 -0.00011 -0.00011 -0.00012 -0.00008 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00007 -0.00003 -0.00006 0.00002 0.00007 0.00003 0.00008 -0.00002 -0.00003 -0.00007 -0.00008 0.00056 0.00058 0.00058 0.00062 0.00063 0.00063 0.00002 0.00002 0.00006 0.00005 0.00017 0.00018 0.00011 0.00012 -0.00016 -0.00022 -0.00009 -0.00015 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00008 -0.00005 -0.00010 0.00004 0.00012 0.00007 0.00015 -0.00005 0.00001 -0.00005 0.00000 0.00000 -0.00008 0.00006 -0.00002 0.00000 -0.00019 -0.00019 -0.00037 -0.00014 -0.00025 0.00004 -0.00008 0.00024 0.00021 0.00007 0.00004 -0.00003 -0.00004 0.00009 0.00008 -0.00004 -0.00005 -0.00001 -0.00002 -0.00005 0.00000 -0.00004 0.00002 0.00001 -0.00004 0.00002 -0.00003 2.67017 2.63692 2.78381 2.65484 2.38991 2.40736 2.69089 2.59714 1.96223 2.74077 2.62590 1.93560 2.87811 2.90664 2.08837 2.08871 2.67792 2.68035 2.09650 2.09628 2.67998 2.07611 2.68048 2.87157 2.66853 2.07339 2.67918 2.67589 2.67061 2.07296 2.07120 2.08650 2.09293 2.08731 2.68964 2.67826 2.65124 2.06725 2.66871 2.06702 2.07245 2.06310 2.84730 2.67897 2.68556 2.64819 2.65462 2.66869 2.06493 2.66734 2.06523 2.06683 2.05309 2.21607 2.06293 2.00417 2.24748 1.94890 2.08416 1.93581 1.93672 1.93599 1.88981 1.88982 1.87359 2.10593 2.10503 2.07156 1.86400 1.91871 1.91796 1.93316 1.93355 1.89649 2.12664 2.07795 2.07858 2.06530 2.10796 2.10973 2.09925 2.08842 2.09550 2.01597 2.17893 2.08828 2.10463 2.08593 2.09262 2.09897 2.09291 2.09131 1.94599 1.93757 1.94773 1.87255 1.88570 1.87075 2.03995 2.16167 2.08156 2.09483 2.07406 2.11430 2.10080 2.11317 2.06922 2.10560 2.09083 2.08675 2.09529 2.08557 2.10232 2.16973 2.11182 2.00027 2.23311 2.05353 1.99654 2.13940 2.11330 2.03041 2.06521 2.04572 2.17225 2.08100 2.04734 2.15448 2.06199 2.08900 2.13219 2.07532 2.08073 2.12712 2.10186 2.09014 2.09117 -3.13945 1.04543 -1.04110 3.14042 -0.00150 3.14095 -0.00104 0.00479 -3.13720 0.00028 3.13590 3.13660 -0.01097 -3.11589 0.03103 -0.05396 3.09296 -0.02477 3.12947 -3.08137 0.07288 1.59512 -1.50658 -0.50619 2.67530 -2.58723 0.59426 -3.13752 -1.04851 1.05735 -1.00858 1.08043 -3.09689 1.01762 3.10663 -1.07070 -3.10492 0.04289 -0.00247 -3.13784 3.10132 -0.04647 -0.00115 3.13424 0.00714 -3.11290 -3.14068 0.02247 -0.00830 3.13675 3.11172 -0.02642 -2.69899 1.49731 -0.58845 0.46471 -1.62217 2.57525 -0.00007 3.14148 -3.13544 0.00612 3.14118 -0.00065 -0.00010 3.14126 -3.14114 0.00077 0.00011 -3.14117 0.00491 -3.13664 -3.14015 0.00148 3.14063 -0.00017 -0.00059 -3.14139 -3.14059 0.00144 0.00060 -3.14056 0.00034 3.14114 -3.14101 -0.00021 -0.00036 3.14079 3.14092 -0.00111 2.48386 -0.67018 -0.59840 2.53074 0.07214 -3.06341 -3.12539 0.02225 -0.10030 3.07129 3.09518 -0.01641 3.13567 -0.00734 -0.01191 3.12827 -3.11135 0.02441 0.00078 3.13655 -0.00564 -3.14145 3.13740 0.00160 0.01088 -3.13651 -3.12472 0.01108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.004803 0.000964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.022861e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 22 23 23 23 26 27 28 28 29 29 30 26 27 10 14 24 25 18 24 46 24 25 47 9 10 31 32 11 13 33 34 12 35 15 17 16 36 19 20 16 37 38 39 40 41 21 22 21 42 22 43 44 45 25 26 27 28 29 30 48 30 49 50 1.413 1.3954 1.4731 1.4049 1.2647 1.2739 1.424 1.3744 1.0384 1.4504 1.3896 1.0243 1.523 1.5381 1.1051 1.1053 1.4171 1.4184 1.1094 1.1093 1.4182 1.0986 1.4184 1.5196 1.4121 1.0972 1.4178 1.416 1.4132 1.097 1.096 1.1041 1.1075 1.1046 1.4233 1.4173 1.403 1.0939 1.4122 1.0938 1.0967 1.0917 1.5067 1.4177 1.4211 1.4014 1.4048 1.4122 1.0927 1.4115 1.0929 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 18 18 24 24 24 25 9 9 9 10 10 31 8 8 11 3 3 3 8 8 33 9 9 12 11 11 15 9 9 16 3 3 19 12 12 16 13 13 15 12 12 12 39 39 40 6 6 21 14 14 21 14 14 22 18 18 19 18 18 20 25 25 26 4 4 6 5 5 7 1 1 23 2 2 23 26 26 30 27 27 30 28 28 29 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 29 29 29 30 30 30 14 24 46 46 25 47 47 10 31 32 31 32 32 11 13 13 8 33 34 33 34 34 12 35 35 15 17 17 16 36 36 19 20 20 16 37 37 15 38 38 39 40 41 40 41 41 21 22 22 21 42 42 22 43 43 19 44 44 20 45 45 26 27 27 6 7 7 7 23 23 23 28 28 23 29 29 30 48 48 30 49 49 29 50 50 117.6371 126.9739 118.1944 114.8309 128.7709 111.6591 119.4169 110.9158 110.9651 110.9247 108.2756 108.2795 107.3484 120.6609 120.609 118.6916 106.7977 109.9373 109.8916 110.7574 110.7883 108.6595 121.8472 119.0586 119.0933 118.3332 120.7765 120.8786 120.2782 119.6584 120.0625 115.5055 124.8431 119.6513 120.5861 119.5146 119.899 120.2622 119.9145 119.8233 111.4969 111.0164 111.5968 107.2893 108.0419 107.1851 116.8803 123.8548 119.2649 120.0242 118.835 121.1408 120.366 121.0746 118.5593 120.6421 119.7963 119.5616 120.0515 119.495 120.4535 124.3139 120.9996 114.6075 127.9495 117.657 114.3926 122.5788 121.0796 116.3377 118.3295 117.2099 124.4597 119.2301 117.3054 123.4433 118.1425 119.6957 122.1618 118.9051 119.223 121.871 120.4294 119.7555 119.8143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 10 10 24 24 46 46 18 18 46 46 25 25 47 47 24 24 47 47 10 10 31 31 32 32 9 9 9 31 31 31 32 32 32 8 8 13 13 8 8 11 11 9 9 35 35 11 11 17 17 11 11 11 15 15 15 9 9 36 36 3 3 20 20 3 3 19 19 12 12 37 37 6 6 22 22 6 6 21 21 14 14 42 42 14 14 43 43 26 26 27 27 25 25 27 27 25 25 26 26 1 1 23 23 2 2 23 23 26 26 48 48 27 27 49 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 10 10 10 14 14 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 17 17 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 8 33 34 19 20 21 22 21 22 4 7 4 7 4 6 4 6 5 23 5 23 11 13 11 13 11 13 3 33 34 3 33 34 3 33 34 12 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142.315 -38.3879 -34.275 145.0221 4.1411 -175.5059 -179.0736 1.2794 -5.7608 175.9601 177.3368 -0.9423 179.6622 -0.4183 -0.6872 179.2323 -178.2646 1.4019 0.0453 179.7118 -0.3206 -179.992 179.762 0.0906 0.6225 -179.7062 -179.0347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 390.2545063999997 AuxInfo=1/0/N:17,16,30,15,13,28,29,21,22,19,20,8,10,11,12,9,18,14,26,27,23,25,24,1,2,6,7,5,4,3/E:(6,7)(8,9)(10,11)(19,20)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:50FFOO1O1NNCC3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s11;s9;s3;s12;s13s15;s12;s6;s14;s14;s18s19;s18s20;;s4s6s7;s5s7s23;s1s23;s2s23;s26;s27;s28s29;s8;s8;s10;s10;s11;s13;s15;s16;s17;s17;s17;s19;s20;s21;s22;s6;s7;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689083 0.000000 10.339753 10.338768 0.000000 5.292635 5.292847 6.534809 0.000000 3.409536 3.409647 7.989241 4.135475 0.000000 5.072623 5.071696 5.580973 2.337147 2.712612 0.000000 3.426703 3.426574 7.905168 2.271199 2.296038 2.421779 0.000000 12.565800 12.564398 2.333877 8.517885 10.313905 7.846657 10.102306 0.000000 13.671827 13.675502 3.695362 9.372038 11.556772 8.993654 11.139673 1.503418 0.000000 11.239315 11.236791 1.461864 7.018727 9.073318 6.507319 8.684980 1.529043 2.488217 0.000000 14.042678 14.447817 4.516139 9.877121 12.197695 9.619708 11.700279 2.515907 1.401205 3.307105 0.000000 15.173177 15.554546 5.839565 10.853623 13.421863 10.796633 12.784397 3.807354 2.431186 4.536006 1.403110 0.000000 14.478398 14.085584 4.538340 9.914184 12.232753 9.654491 11.737342 2.518056 1.402709 3.325352 2.427584 2.807416 0.000000 9.019732 9.018414 1.376102 5.214566 6.681200 4.214104 6.529070 3.644762 4.889401 2.432562 5.630845 6.903065 5.658634 0.000000 15.903151 15.914492 6.403192 11.324449 14.006301 11.351357 13.307360 4.305960 2.802548 5.041180 2.426783 1.404294 2.426026 7.465112 0.000000 15.572204 15.214275 5.849267 10.882934 13.448290 10.822186 12.813579 3.799803 2.421599 4.541623 2.795134 2.424890 1.397292 6.918993 1.396537 0.000000 15.742522 16.485343 6.909306 11.610625 14.246332 11.643072 13.554739 5.025621 3.799211 5.665816 2.510808 1.494486 4.301855 7.902736 2.514392 3.795281 0.000000 6.382092 6.380953 4.148096 2.939370 4.028579 1.437574 3.783765 6.409280 7.570667 5.082614 8.221921 9.421496 8.255247 2.778012 9.978053 9.444818 10.308845 0.000000 8.387478 8.387815 2.321595 5.299506 5.819929 3.706872 6.127585 4.630486 6.016867 3.677902 6.775303 8.106588 6.803177 1.412914 8.703261 8.123089 9.084473 2.424676 0.000000 8.509227 8.506314 2.469947 4.161743 6.438981 3.762249 5.819869 4.360760 5.319963 2.883790 5.953318 7.080089 5.983876 1.398536 7.589913 7.099870 8.016895 2.424444 2.453246 0.000000 7.075208 7.075937 3.606472 4.334580 4.436567 2.426395 4.836463 5.939818 7.268849 4.840648 7.985885 9.283479 8.016878 2.412933 9.877613 9.303794 10.214725 1.415598 1.386077 2.818194 0.000000 7.206196 7.203093 3.711701 2.823550 5.207801 2.495453 4.427119 5.742745 6.715617 4.280023 7.313981 8.415163 7.346947 2.410518 8.925693 8.438373 9.291104 1.401711 2.816575 1.398098 2.445651 0.000000 2.346049 2.346031 9.986580 4.679351 2.398362 4.414950 2.428626 12.261598 13.389589 10.908892 13.971855 15.105859 14.008977 8.625880 15.656262 15.135376 15.869008 5.852360 7.969481 8.097881 6.592069 6.733050 0.000000 4.562458 4.562184 6.528555 1.218647 2.942510 1.388464 1.455541 8.684533 9.694022 7.249079 10.257653 11.336769 10.294180 5.156445 11.852960 11.364955 12.129623 2.495730 4.912941 4.374808 3.734519 2.978498 3.838720 0.000000 2.825206 2.825196 8.500313 3.605890 1.215661 2.942313 1.407735 10.783755 11.933627 9.448499 12.534060 13.691755 12.570487 7.143598 14.248843 13.720055 14.482642 4.376417 6.478753 6.667397 5.103698 5.327069 1.492535 2.569459 0.000000 1.328419 3.596604 10.794950 5.439944 3.299036 5.291344 3.318640 13.056591 14.172314 11.705567 14.647001 15.774660 14.880105 9.443114 16.412614 15.986441 16.434354 6.699873 8.790313 8.905702 7.426468 7.549313 1.403731 4.687436 2.532314 0.000000 3.596619 1.328410 10.794477 5.440049 3.299108 5.290899 3.318577 13.055911 14.174119 11.704340 14.845843 15.962259 14.687309 9.442480 16.418200 15.810373 16.800319 6.699328 8.790484 8.904292 7.426829 7.547812 1.403731 4.687304 2.532319 2.382327 0.000000 2.344829 4.112103 12.185757 6.665013 4.574712 6.661039 4.582776 14.445840 15.550984 13.085912 16.021149 17.133522 16.241939 10.830901 17.762236 17.335418 17.778528 8.078667 10.175163 10.270542 8.805968 8.902792 2.461262 5.995490 3.829549 1.396997 2.783731 0.000000 4.112109 2.344838 12.185333 6.665101 4.574770 6.660682 4.582729 14.445216 15.552668 13.084795 16.207031 17.310099 16.061681 10.830341 17.767512 17.169683 18.124582 8.078209 10.175319 10.269296 8.806284 8.901494 2.461263 5.995387 3.829556 2.783728 1.397003 2.433562 0.000000 3.610809 3.610807 12.814641 7.190196 5.080789 7.238077 5.086789 15.082836 16.188119 13.714169 16.747481 17.851729 16.785470 11.451644 18.394124 17.882858 18.575210 8.675483 10.790744 10.878724 9.409516 9.497031 2.829727 6.541448 4.321243 2.403039 2.403040 1.398946 1.398939 0.000000 12.531293 12.852606 2.530853 8.846592 10.368270 8.004391 10.309002 1.111292 2.170574 2.171352 2.690901 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0.000000 4.572345 4.561974 13.968119 8.383624 6.182918 8.348434 6.255560 16.312814 17.397330 14.905060 17.985490 19.046034 17.933446 12.585043 19.515465 18.986804 19.800198 9.767911 11.804745 12.073584 10.401967 10.698091 3.964373 7.705132 5.468735 3.408604 3.418521 2.173407 2.173405 1.093724 16.447930 16.463475 14.799054 14.812077 17.701000 17.616855 20.379909 19.475295 20.313217 20.611845 19.181624 12.397332 12.815750 9.896247 10.439714 7.831523 5.972213 2.536802 2.532441 0.000000 0.5402077 0.0334796 0.0323469 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= 300 300 300 300 300 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24310 NPrTT= 125940 LenC2= 15346 LenP2D= 47000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.23D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 296 297 297 297 297 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1421.03196843413 -1420.90146194328 0.130506490846 -1421.39237008982 -0.490908146538 -1421.43536371291 -0.042993623094 -1421.54733186031 -0.111968147397 -1421.56848503822 -0.021153177911 -1421.57022017745 -0.001735139228 -1421.57035170790 -0.000131530456 -1421.57037138898 -0.000019681080 -1421.57055370161 -0.000182312625 -1421.57055935419 -0.000005652582 -1421.57055542666 0.000003927527 -1421.57056045765 -0.000005030987 -1421.57056062401 -0.000000166355 -1421.57056062670 -0.000000002694 -1421.57056062691 -0.000000000206 -1421.57056062689 0.000000000017 -1421.57056063 17 1.416203689476e+03 -8.317869479746e+03 2.982941187099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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. -1.03024140e+00 3.32846725e-02 -5.25306190e-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 50 9 9 8 8 8 7 7 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 0.030484794 0.051794563 -0.006894909 0.030501965 -0.049582853 0.016462058 0.009426286 0.000738248 0.003345845 0.028843413 -0.013207519 -0.057503390 0.022506753 0.015757966 0.068468303 0.000666810 -0.000021773 0.000034560 -0.006838534 0.002271950 0.009750159 0.003060021 0.001092071 0.006126842 -0.003638282 0.001844856 0.010714410 -0.001422645 0.003410826 0.014654487 0.001592630 -0.002953741 -0.001501637 0.001293721 0.005128088 -0.005923669 -0.000480262 -0.003465239 0.000334736 -0.001710179 0.002893053 0.012272073 0.002328026 -0.000307632 -0.001907950 0.004371309 -0.012023738 -0.001031430 0.004848116 0.009141051 -0.005957727 -0.019784268 0.000167541 0.000750016 0.000411063 -0.000193456 -0.000862105 0.003183030 -0.000315097 -0.001263665 -0.006874463 0.000210237 0.000963532 -0.003163764 -0.003528253 -0.015051996 -0.009125847 -0.000231622 -0.001116317 -0.028680836 0.012145241 0.052915694 -0.004477898 -0.015733587 -0.068234877 -0.023518829 -0.037716015 0.004694786 -0.023506828 0.035989899 -0.012266516 -0.005889315 0.005429976 -0.001858162 -0.005836486 -0.005741910 0.000733340 -0.010371697 -0.000355968 -0.001565826 -0.002616994 -0.001357535 -0.005227797 -0.002426904 -0.000962249 -0.005232935 0.002973609 0.000338036 -0.004795079 0.002999680 -0.002390516 -0.004193135 -0.002559769 0.006023912 0.001043369 -0.002594473 -0.004262058 0.003979121 0.004644257 -0.000054452 -0.004185614 0.001942309 -0.004280512 -0.000576291 0.002418484 -0.002144229 -0.002925047 0.003524902 0.003246595 0.001749026 -0.003333468 0.002934402 0.000185119 0.002320654 0.000497147 0.002150361 0.003489183 -0.000837421 -0.003614113 -0.003589117 0.000587832 0.002504389 0.000128746 0.001230434 0.005161838 -0.002485603 -0.002534816 -0.011102676 0.004244924 0.001280337 0.005617738 0.001684231 0.002525160 -0.000397429 0.001686354 -0.002440288 0.000743165 -0.000648811 -0.000036943 -0.000164676 0.068468303 0.014754817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1421.59707763890 -1421.59711215548 -0.000034516581 -1421.59711211041 0.000000045070 -1421.59711222024 -0.000000109832 -1421.59711226238 -0.000000042140 -1421.59711226778 -0.000000005395 -1421.59711226776 0.000000000022 -1421.59711226788 -0.000000000122 -1421.59711227 8 1.414775908333e+03 -8.275192339821e+03 2.962485862161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369530 IEndB= 369530 NGot= 939524096 MDV= 939287147 LenX= 939287147 LenY= 939171106 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. (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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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|50 H 1S|2S 1.13099 0.86131 1.02631 0.91945 1.32896 1.33947 1.24642 0.45270 0.47377 0.41745 1.13100 0.86129 1.02949 0.91518 1.38713 1.31504 1.21148 0.46543 0.45371 0.39084 1.13233 0.85935 0.94355 0.91036 0.97043 1.30982 1.15027 0.17773 0.46393 0.34765 1.13251 0.85920 0.97210 0.85887 1.26130 1.06383 1.05747 0.42009 0.40168 0.25028 1.13251 0.85919 0.97109 0.87818 1.26547 1.03701 1.07653 0.40139 0.38628 0.25525 1.15910 0.83111 0.82204 0.75415 0.98650 1.14630 1.00096 0.16673 0.46556 0.13948 1.15920 0.83105 0.83040 0.74475 0.96916 1.14340 0.99845 0.16377 0.46440 0.14348 1.17423 0.81413 0.72069 0.70640 0.85071 0.94809 0.88940 0.07465 0.26303 0.14702 1.17441 0.81399 0.75533 0.39162 0.83499 0.91943 0.82144 0.03003 -0.25289 0.02518 1.17444 0.81412 0.74809 0.62320 0.79049 0.96638 0.81918 0.03562 0.21819 0.10584 1.17438 0.81396 0.74789 0.57970 0.85036 0.92511 0.84159 0.18929 0.23908 0.20120 1.17443 0.81404 0.75878 0.38230 0.83541 0.90533 0.82700 0.00504 -0.15789 0.01372 1.17439 0.81406 0.75024 0.55862 0.84805 0.92364 0.84261 0.17161 0.15304 0.18277 1.17445 0.81405 0.77539 0.30104 0.77208 0.81588 0.94716 -0.06335 0.19632 -0.08029 1.17440 0.81407 0.75122 0.56012 0.85225 0.90964 0.84836 0.21932 0.04615 0.22837 1.17442 0.81413 0.75579 0.51602 0.83859 0.93331 0.83144 0.11735 0.10664 0.12970 1.17420 0.81432 0.72348 0.73223 0.92072 0.89067 0.91938 0.22690 0.18307 0.22734 1.17435 0.81413 0.76209 0.31270 0.80767 0.83013 0.94510 -0.12050 0.20495 -0.21243 1.17434 0.81411 0.74921 0.54722 0.91122 0.78456 0.93300 0.03683 0.24513 0.16186 1.17431 0.81410 0.74521 0.54825 0.93022 0.79702 0.91044 0.05243 0.28479 0.08534 1.17435 0.81411 0.74831 0.55651 0.93043 0.78301 0.91081 0.15515 0.25653 0.09534 1.17435 0.81402 0.74851 0.57484 0.90674 0.76350 0.95346 0.01448 0.23495 0.15317 1.17424 0.81394 0.74448 0.48077 0.90005 0.85964 0.88460 -0.00925 0.17859 0.04727 1.17445 0.81436 0.78950 0.14254 0.82513 0.79925 0.87507 0.08777 0.15592 0.10428 1.17449 0.81405 0.78748 0.24507 0.89530 0.75364 0.84544 0.06922 0.17104 0.04262 1.17453 0.81381 0.77946 0.34687 0.88686 0.81579 0.78050 -0.06282 0.14263 0.04637 1.17452 0.81383 0.78050 0.34211 0.92881 0.80109 0.75126 -0.05263 0.13273 0.06589 1.17432 0.81414 0.75003 0.54680 0.89491 0.83394 0.91043 0.05984 0.21461 0.17377 1.17433 0.81414 0.75087 0.54913 0.90296 0.83182 0.90277 0.08493 0.21356 0.15409 1.17443 0.81416 0.76023 0.51346 0.95289 0.78336 0.86150 0.13070 0.14771 0.00494 0.51137 0.26069 0.51095 0.26125 0.51430 0.26412 0.51451 0.26379 0.51607 0.24579 0.51593 0.24773 0.51614 0.25211 0.51633 0.25973 0.51027 0.26571 0.50686 0.25705 0.51000 0.26413 0.51181 0.23746 0.51606 0.23385 0.51441 0.24908 0.50621 0.19438 0.46723 0.15703 0.48200 0.14894 0.50722 0.22317 0.50749 0.22341 0.51271 0.23794 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 50 F F O O O N N 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 -0.196829 -0.160588 -0.265417 -0.277326 -0.262889 -0.471939 -0.448064 -0.588351 0.486475 -0.295537 -0.562539 0.441842 -0.419029 0.347266 -0.403895 -0.217409 -0.812308 0.481806 -0.357485 -0.342102 -0.424558 -0.338040 -0.074336 0.231737 0.201659 0.275998 0.261882 -0.372792 -0.378588 -0.143380 0.227934 0.227801 0.221574 0.221702 0.238145 0.236344 0.231751 0.223931 0.224021 0.236092 0.225872 0.250733 0.250087 0.236508 0.299409 0.375732 0.369054 0.269602 0.269094 0.249346 0.00000 -1.41687267e+00 1.47453237e-01 -4.07726632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6013 0.3748 -1.0363 3.7662 -85.7306 -171.4621 -180.1533 2.9370 -2.8893 -0.3509 60.0514 -25.6801 -34.3713 2.9370 -2.8893 -0.3509 -670.8390 -51.1125 -73.4312 45.4467 18.9003 -164.6420 21.4458 -12.8401 -34.2273 1.9470 -29210.3083 -840.8915 -1887.4399 -97.3049 147.7835 -378.4909 182.3123 945.8265 186.9467 -6264.2148 -6634.4923 -470.2225 -82.0294 283.3116 -125.5974 0 -1421.5971123 9.499E-9 1.21E-5 44.64675,-19.0925367,-25.5542132,2.1836246,-2.1481466,-0.2609044 C01 [X(C23H20F2N2O3)] -1.4168727 0.1474532 -0.4077266 @ 0.000024320 0.000016821 -0.000025111 -0.000018239 0.000022177 -0.000027227 -0.000009903 -0.000028544 0.000017884 0.000017802 -0.000004430 -0.000016306 0.000009272 -0.000010917 0.000004665 0.000003110 0.000019705 -0.000004289 0.000022157 0.000016201 -0.000000996 -0.000000086 0.000003336 0.000000936 -0.000000247 -0.000012647 -0.000003082 0.000010719 0.000018583 -0.000023608 0.000000021 0.000002253 -0.000002605 0.000000081 0.000002180 0.000000596 -0.000003107 0.000003975 0.000003199 0.000010846 0.000013895 -0.000007343 0.000001521 -0.000001072 0.000007068 0.000003100 0.000002425 -0.000002256 0.000000913 -0.000001928 0.000002652 -0.000001984 -0.000006969 -0.000012729 -0.000010929 0.000007791 -0.000002189 0.000006168 -0.000011047 0.000003418 0.000006094 -0.000000147 0.000002756 -0.000008088 -0.000000641 0.000004496 0.000019608 0.000008030 -0.000021840 -0.000028190 -0.000011909 0.000027662 -0.000017222 0.000010253 -0.000013850 -0.000036722 -0.000017615 0.000039965 0.000033082 -0.000025764 0.000040906 -0.000000707 -0.000004403 -0.000005855 -0.000020113 0.000016839 -0.000034387 -0.000004167 -0.000004280 0.000018524 0.000001134 -0.000001950 0.000002279 -0.000000515 -0.000000806 0.000000864 -0.000008113 -0.000002967 0.000004347 0.000001908 -0.000003017 0.000007779 -0.000001829 -0.000000960 -0.000000037 0.000000403 0.000000694 0.000003010 -0.000000545 -0.000003114 0.000000301 0.000000119 -0.000000239 0.000000231 -0.000001634 0.000000861 -0.000001685 0.000000258 -0.000006738 -0.000001106 0.000001329 -0.000000268 0.000002318 -0.000000968 0.000002797 -0.000000921 -0.000003763 0.000005377 0.000000760 -0.000001698 0.000001122 -0.000001157 -0.000002597 0.000000778 -0.000001912 -0.000009082 -0.000006709 0.000006372 -0.000007671 -0.000004314 0.000007349 0.000010514 0.000003695 -0.000006271 0.000009800 -0.000006057 0.000008863 0.000003844 -0.000000333 -0.000002437 390.2545063999997 AuxInfo=1/0/N:17,16,30,15,13,28,29,21,22,19,20,8,10,11,12,9,18,14,26,27,23,25,24,1,2,6,7,5,4,3/E:(6,7)(8,9)(10,11)(19,20)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:50FFOO1O1NNCC3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s11;s9;s3;s12;s13s15;s12;s6;s14;s14;s18s19;s18s20;;s4s6s7;s5s7s23;s1s23;s2s23;s26;s27;s28s29;s8;s8;s10;s10;s11;s13;s15;s16;s17;s17;s17;s19;s20;s21;s22;s6;s7;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000188735 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H20F2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 390.2545063999997 0 1 AuxInfo=1/0/N:17,16,30,15,13,28,29,21,22,19,20,8,10,11,12,9,18,14,26,27,23,25,24,1,2,6,7,5,4,3/E:(6,7)(8,9)(10,11)(19,20)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:50FFOO1O1NNCC3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s11;s9;s3;s12;s13s15;s12;s6;s14;s14;s18s19;s18s20;;s4s6s7;s5s7s23;s1s23;s2s23;s26;s27;s28s29;s8;s8;s10;s10;s11;s13;s15;s16;s17;s17;s17;s19;s20;s21;s22;s6;s7;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26789.inp" -scrdir="/scratch/" chk=000188735-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 000188735 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 19 19 16 16 16 14 14 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 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000036 0.077004 0.024375 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.219725e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2476.3335163530 340 800 340 107 107 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 50 50 50 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 0 390.2545063999997 AuxInfo=1/0/N:17,16,30,15,13,28,29,21,22,19,20,8,10,11,12,9,18,14,26,27,23,25,24,1,2,6,7,5,4,3/E:(6,7)(8,9)(10,11)(19,20)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:50FFOO1O1NNCC3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s11;s9;s3;s12;s13s15;s12;s6;s14;s14;s18s19;s18s20;;s4s6s7;s5s7s23;s1s23;s2s23;s26;s27;s28s29;s8;s8;s10;s10;s11;s13;s15;s16;s17;s17;s17;s19;s20;s21;s22;s6;s7;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.855783 0.000000 10.438656 10.350600 0.000000 4.337303 6.302960 6.712724 0.000000 4.092505 2.783116 7.928151 4.228872 0.000000 4.972447 5.221957 5.659219 2.371906 2.689877 0.000000 2.782628 4.114333 7.974177 2.325048 2.336688 2.374647 0.000000 12.622552 12.740816 2.417746 8.697892 10.327451 7.969283 10.216856 0.000000 13.537841 13.972409 3.783291 9.479011 11.541826 9.063181 11.206491 1.523034 0.000000 11.143421 11.467675 1.473105 7.169070 9.020312 6.560105 8.752415 1.538128 2.521523 0.000000 13.962642 14.761544 4.637220 10.009235 12.216824 9.718506 11.801609 2.555198 1.417091 3.383163 0.000000 14.917835 15.944460 5.963024 10.909279 13.404469 10.842715 12.829345 3.870139 2.477953 4.618042 1.418184 0.000000 14.125104 14.464961 4.609433 9.922280 12.163495 9.651658 11.723299 2.555647 1.418382 3.337413 2.439245 2.846639 0.000000 9.050002 9.055009 1.404875 5.371917 6.595372 4.259783 6.569308 3.739489 4.970291 2.462457 5.748117 7.006200 5.701855 0.000000 15.433740 16.354037 6.497293 11.277021 13.920947 11.317561 13.262179 4.361906 2.839479 5.089223 2.435707 1.418449 2.450051 7.521186 0.000000 15.061076 15.657804 5.926825 10.817473 13.344792 10.770795 12.745874 3.852783 2.454720 4.567439 2.810810 2.459515 1.412123 6.954330 1.413226 0.000000 15.559512 16.890755 7.061970 11.709269 14.269136 11.728762 13.645830 5.107495 3.867748 5.784648 2.554558 1.519571 4.365925 8.042884 2.556077 3.855421 0.000000 6.294821 6.467891 4.239668 3.011798 3.938996 1.423971 3.748622 6.546572 7.661540 5.149946 8.343384 9.498705 8.280509 2.837792 9.982956 9.430936 10.425308 0.000000 8.607043 8.067740 2.387258 5.410115 5.666248 3.725182 6.098743 4.794519 6.164441 3.736727 6.954023 8.271167 6.919120 1.417754 8.825727 8.229126 9.279155 2.455527 0.000000 8.275603 8.870922 2.500377 4.301629 6.387953 3.781141 5.872525 4.410331 5.334600 2.900739 6.005921 7.100035 5.936124 1.416011 7.541663 7.026801 8.084694 2.451056 2.449791 0.000000 7.290611 6.724599 3.686143 4.411142 4.272520 2.426139 4.773053 6.102277 7.401295 4.904254 8.149142 9.418966 8.103726 2.443135 9.958028 9.367388 10.383612 1.423298 1.402979 2.820332 0.000000 6.888292 7.663623 3.771462 2.941933 5.186295 2.506987 4.473154 5.815922 6.736060 4.312562 7.366555 8.418588 7.292241 2.453825 8.849181 8.340309 9.340479 1.417281 2.831345 1.412219 2.450854 0.000000 2.430529 2.429716 10.008867 4.764975 2.423822 4.387512 2.461506 12.350091 13.446040 10.947243 14.065132 15.154137 13.997648 8.623005 15.623946 15.080676 15.962447 5.805335 7.880719 8.134396 6.479706 6.778621 0.000000 3.975970 5.214374 6.640516 1.264659 2.984448 1.374352 1.450395 8.825923 9.776897 7.342582 10.370124 11.386964 10.292434 5.241450 11.811803 11.304339 12.222862 2.504129 4.948554 4.449265 3.739090 3.041158 3.867147 0.000000 2.938958 2.882267 8.502151 3.648126 1.273912 2.893275 1.389570 10.846449 11.956418 9.451911 12.589986 13.699362 12.525076 7.117118 14.176604 13.628582 14.532496 4.304831 6.386484 6.660678 4.988600 5.328378 1.506750 2.560996 0.000000 1.412991 3.678493 10.867638 5.073955 3.655978 5.235249 3.029281 13.148986 14.162043 11.702106 14.685618 15.709130 14.728821 9.469889 16.201495 15.739713 16.430076 6.643929 8.852007 8.838391 7.471415 7.447411 1.417665 4.443204 2.586191 0.000000 3.689464 1.395408 10.813788 5.999439 2.977644 5.343995 3.697669 13.192927 14.356955 11.843929 15.053111 16.186408 14.880554 9.460414 16.629854 16.014565 17.052660 6.714728 8.585386 9.108114 7.192734 7.802224 1.421136 5.028440 2.548646 2.388982 0.000000 2.402328 4.200278 12.260484 6.408341 4.849793 6.623665 4.410911 14.548739 15.562714 13.103372 16.079327 17.094596 16.122861 10.863996 17.585657 17.125986 17.797837 8.036738 10.216379 10.238636 8.827966 8.845655 2.494355 5.832074 3.887746 1.401363 2.805815 0.000000 4.200863 2.391429 12.213459 7.180140 4.346546 6.711825 4.902958 14.591606 15.746817 13.235168 16.426529 17.547547 16.266643 10.857065 17.992870 17.386792 18.391217 8.097354 9.981995 10.479227 8.588550 9.154357 2.488653 6.299202 3.858915 2.788147 1.404758 2.450679 0.000000 3.690890 3.682988 12.875685 7.348682 5.115755 7.255245 5.182767 15.219519 16.306428 13.812692 16.901791 17.968899 16.845840 11.491928 18.438250 17.906010 18.735996 8.674529 10.719648 10.984750 9.316760 9.612724 2.870658 6.630838 4.375336 2.413507 2.425389 1.412208 1.411502 0.000000 12.777139 12.892681 2.617219 9.051551 10.412249 8.164969 10.450710 1.105119 2.178386 2.157130 2.706661 4.109276 3.431998 3.956800 4.875158 4.608544 5.115445 6.752453 4.835211 4.788972 6.177203 6.151519 12.503265 9.094232 11.000607 13.299505 13.340756 14.692026 14.732951 15.358960 0.000000 12.970253 12.693173 2.621803 9.049398 10.416972 8.164360 10.447856 1.105295 2.178010 2.157310 3.415229 4.618641 2.727083 3.958539 4.880962 4.115040 5.942201 6.752411 4.837854 4.788423 6.178765 6.150573 12.504705 9.092745 11.002690 13.394623 13.251728 14.786993 14.656310 15.371062 1.780846 0.000000 10.842582 11.614903 2.124953 6.924560 9.052841 6.530118 8.623552 2.192310 2.784436 1.109424 3.191579 4.357819 3.760555 2.757373 5.020772 4.777384 5.321358 5.167135 4.078640 2.853390 5.103755 4.200539 10.874034 7.199897 9.398921 11.515216 11.868342 12.912376 13.238167 13.713858 2.518137 3.089213 0.000000 11.069150 11.384486 2.124285 6.919839 9.052669 6.524669 8.616336 2.192611 2.789053 1.109304 3.823136 4.853334 3.128553 2.753784 5.034152 4.304787 6.135720 5.162153 4.074576 2.849460 5.099055 4.196086 10.871107 7.194614 9.396641 11.622386 11.761765 13.017750 13.146687 13.723084 3.089045 2.514892 1.802466 0.000000 13.668239 14.544395 4.523735 9.895642 11.928027 9.503878 11.598720 2.750138 2.174275 3.472271 1.098628 2.175635 3.433032 5.598403 3.430923 3.909434 2.751823 8.145835 6.713819 5.930491 7.896570 7.252042 13.804637 10.194900 12.335716 14.403161 14.806197 15.788693 16.169260 16.622976 2.483924 3.725773 3.089460 4.168891 0.000000 13.971512 14.014932 4.484363 9.747774 11.841456 9.392434 11.466512 2.760516 2.180772 3.403303 3.435549 3.943802 1.097189 5.524884 3.443828 2.179497 5.463007 8.041620 6.660828 5.814506 7.824257 7.127309 13.692316 10.063764 12.227982 14.491305 14.503022 15.877295 15.889466 16.531720 3.761972 2.533157 4.080924 2.975831 4.341091 0.000000 16.239462 17.309986 7.570177 12.078168 14.882647 12.253019 14.128330 5.458784 3.936429 6.145180 3.432167 2.179084 3.442325 8.555011 1.096959 2.178542 2.761113 10.944683 9.880056 8.494790 10.982504 9.763879 16.518363 12.680118 15.089206 17.050073 17.551174 18.424226 18.902367 19.309792 5.953537 5.958611 6.022680 6.035754 4.339755 4.347349 0.000000 15.607661 16.128979 6.688998 11.309306 13.916162 11.346342 13.259870 4.730726 3.446707 5.369412 3.906841 3.449666 2.176950 7.657994 2.176961 1.096033 4.731409 10.039790 8.920799 7.672749 10.019313 8.935129 15.598299 11.832432 14.166495 16.265977 16.506317 17.640693 17.869288 18.401195 5.563829 4.825435 5.660922 4.935247 5.005465 2.508360 2.505118 0.000000 16.001715 17.526762 7.883808 12.122730 14.921813 12.332819 14.152499 5.969483 4.635131 6.536557 3.438694 2.181250 4.888540 8.791818 2.708253 4.105446 1.104127 11.065540 10.082476 8.695441 11.132786 9.902547 16.513992 12.729437 15.108856 16.923606 17.640084 18.278693 18.963070 19.258085 6.093581 6.782990 6.041944 6.751822 3.764415 5.966770 2.492269 4.804524 0.000000 16.421556 17.608015 7.595707 12.613506 14.979925 12.493625 14.480521 5.518806 4.339743 6.405644 3.057710 2.177814 4.859635 8.675572 3.110703 4.365076 1.107533 11.163396 9.839403 8.859530 11.008186 10.150944 16.755293 13.063014 15.309946 17.261029 17.814439 18.633280 19.162886 19.543558 5.387054 6.265929 6.031627 6.842580 3.139646 5.932978 3.238951 5.206318 1.781174 0.000000 14.901037 16.406359 6.833196 11.200965 13.731321 11.231091 13.101911 5.147239 4.131530 5.641852 2.736870 2.182825 4.887017 7.713788 3.419121 4.604110 1.104556 9.968019 8.915743 7.715206 9.957930 8.907682 15.388353 11.704534 13.979232 15.805746 16.510466 17.159233 17.829580 18.127758 5.020288 6.102697 5.005857 6.108560 2.538079 5.965951 3.736926 5.551066 1.787336 1.780327 0.000000 9.429170 8.494139 2.569018 6.450302 6.215082 4.605185 6.949875 4.784929 6.260048 4.038847 7.077114 8.450894 7.059408 2.168582 9.036765 8.423964 9.465123 3.453640 1.093944 3.433942 2.180015 3.925146 8.539115 5.897779 7.077350 9.580447 9.125892 10.913488 10.508467 11.326294 4.679131 4.683264 4.514629 4.511032 6.797176 6.775821 10.118582 9.133313 10.341294 9.915207 9.138003 0.000000 8.855365 9.785304 2.791622 4.716113 7.327246 4.662334 6.565612 4.123719 4.765501 2.595985 5.363927 6.326617 5.281502 2.190990 6.704319 6.241704 7.305906 3.432279 3.449262 1.093822 3.914008 2.160502 8.920874 5.116183 7.483797 9.526284 9.954835 10.917839 11.304018 11.736084 4.637132 4.635344 2.359308 2.356283 5.393949 5.256694 7.605555 6.872718 7.831528 8.152322 6.972069 4.346700 0.000000 7.178158 6.043507 4.552200 4.913966 3.714738 2.631414 4.748877 6.959037 8.323898 5.866374 9.081798 10.386799 9.043005 3.435029 10.948836 10.341185 11.340310 2.186277 2.165476 3.917021 1.096692 3.445174 6.075393 4.004408 4.651032 7.175417 6.627296 8.474338 8.004823 8.830280 6.953414 6.955351 6.107125 6.102225 8.786442 8.726325 11.988669 10.990911 12.124646 11.918396 10.901856 2.509830 5.010696 0.000000 6.432674 7.775626 4.671933 2.227712 5.394509 2.757880 4.196175 6.507893 7.251628 4.971861 7.805138 8.730129 7.720087 3.444978 9.103377 8.641012 9.596198 2.173526 3.923073 2.179252 3.439468 1.091744 6.626572 2.759939 5.274660 7.128991 7.752602 8.505244 9.047328 9.374483 6.911098 6.909368 4.729470 4.725556 7.736849 7.592833 9.943373 9.183624 10.054159 10.481067 9.147830 5.016889 2.488557 4.346348 0.000000 4.912488 4.429133 6.159471 3.234266 1.820760 1.038360 2.438987 8.541492 9.730592 7.209630 10.413092 11.595089 10.354473 4.802533 12.101217 11.530807 12.487012 2.122040 3.983127 4.573014 2.582505 3.418957 3.897603 2.040982 2.407705 4.925444 4.683301 6.265325 6.071687 6.743004 8.664658 8.665538 7.246172 7.241725 10.155909 10.059531 13.066507 12.118142 13.140852 13.203476 11.981799 4.680995 5.533382 2.332197 3.783599 0.000000 2.188635 4.585965 8.700714 2.421957 3.241852 3.254861 1.024277 10.863033 11.762825 9.364762 12.312981 13.268429 12.237892 7.302480 13.671126 13.187504 14.045514 4.544072 6.960515 6.464166 5.680389 5.052266 2.603020 2.061411 2.092413 2.707130 3.915059 4.009988 4.923998 4.954245 11.135951 11.140155 9.170832 9.173052 12.133112 12.006706 14.489300 13.672403 14.487103 14.923388 13.490343 7.859857 7.036959 5.735132 4.572715 3.447520 0.000000 2.606977 5.292698 12.916265 6.845714 5.769212 7.328110 5.068804 15.154253 16.108501 13.687589 16.557439 17.523252 16.678191 11.520848 18.028895 17.628576 18.162193 8.715251 10.954459 10.813946 9.586791 9.417687 3.467027 6.426055 4.747128 2.162174 3.898053 1.092707 3.453401 2.197998 15.295036 15.452734 13.423669 13.601844 16.253196 16.480908 18.832461 18.149019 18.600575 19.020068 17.491976 11.693465 11.425985 9.301464 8.988152 7.065787 4.512906 0.000000 5.293385 2.594392 12.841190 8.100253 5.007112 7.473723 5.822253 15.232199 16.428976 13.916359 17.159819 18.309500 16.928846 11.513690 18.736034 18.081590 19.193488 8.818915 10.566743 11.221594 9.195331 9.933828 3.461869 7.172677 4.708247 3.880558 2.160257 3.451751 1.092866 2.194467 15.370524 15.233048 13.983297 13.824738 16.913371 16.504567 19.663551 18.546301 19.790445 19.942638 18.655840 11.016834 12.081156 8.532233 9.890719 6.761751 5.912244 4.376805 0.000000 4.572345 4.561975 13.968120 8.383624 6.182917 8.348435 6.255561 16.312814 17.397331 14.905061 17.985491 19.046035 17.933447 12.585044 19.515465 18.986805 19.800198 9.767911 11.804745 12.073584 10.401968 10.698092 3.964374 7.705133 5.468735 3.408604 3.418521 2.173408 2.173406 1.093725 16.447930 16.463475 14.799054 14.812077 17.701000 17.616855 20.379909 19.475295 20.313217 20.611845 19.181625 12.397333 12.815750 9.896247 10.439715 7.831523 5.972214 2.536803 2.532441 0.000000 C23H20F2N2O3 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 0 390.2545063999997 AuxInfo=1/0/N:17,16,30,15,13,28,29,21,22,19,20,8,10,11,12,9,18,14,26,27,23,25,24,1,2,6,7,5,4,3/E:(6,7)(8,9)(10,11)(19,20)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:50FFOO1O1NNCC3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s8;s9;s11;s9;s3;s12;s13s15;s12;s6;s14;s14;s18s19;s18s20;;s4s6s7;s5s7s23;s1s23;s2s23;s26;s27;s28s29;s8;s8;s10;s10;s11;s13;s15;s16;s17;s17;s17;s19;s20;s21;s22;s6;s7;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5402078 0.0334796 0.0323469 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= 24310 NPrTT= 125940 LenC2= 15346 LenP2D= 47000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.23D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 296 297 297 297 297 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1421.07034627309 -1421.20153572643 -0.131189453336 -1421.29730458121 -0.095768854781 -1420.68373562594 0.613568955273 -1421.55957331131 -0.875837685368 -1421.59011407340 -0.030540762098 -1421.59597027136 -0.005856197957 -1421.59680863621 -0.000838364851 -1421.59689845122 -0.000089815004 -1421.59691534618 -0.000016894962 -1421.59709206712 -0.000176720938 -1421.59710059935 -0.000008532238 -1421.59709636898 0.000004230370 -1421.59710151902 -0.000005150041 -1421.59710168582 -0.000000166792 -1421.59710169084 -0.000000005019 -1421.59710169087 -0.000000000038 -1421.59710169094 -0.000000000070 -1421.59710169096 -0.000000000021 -1421.59710169 19 1.414775926080e+03 -8.275192552369e+03 2.962486008246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370090 IEndB= 370090 NGot= 939524096 MDV= 939286587 LenX= 939286587 LenY= 939170546 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523252 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= 510000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 1.03D+03 1.85D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 2.38D+02 2.66D+00. 150 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 1.28D+00 1.29D-01. 150 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 9.07D-04 3.49D-03. 117 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 2.76D-07 3.74D-05. 25 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 2.68D-11 3.88D-07. 3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 5.00D-15 9.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 745 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 496.840 -7.705 248.736 -2.535 5.429 176.148 718.113 -19.539 562.217 -7.912 37.549 333.516 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6469.400S 2017-10-25T06:40:41.000+02:00 -24.31334 -24.29962 -18.78597 -18.77465 -18.74616 -14.06207 -14.03883 -10.04853 -10.04304 -10.03426 -10.03158 -9.97270 -9.95882 -9.95845 -9.95253 -9.95162 -9.94930 -9.94816 -9.91528 -9.91511 -9.90854 -9.90467 -9.90349 -9.90283 -9.90279 -9.90156 -9.90098 -9.90036 -9.90012 -9.89211 -1.14240 -1.13295 -0.99414 -0.96731 -0.96203 -0.87310 -0.85999 -0.83207 -0.78047 -0.77042 -0.74259 -0.72342 -0.72098 -0.69368 -0.68109 -0.67913 -0.65439 -0.63518 -0.61785 -0.60034 -0.59130 -0.58350 -0.57886 -0.54842 -0.53668 -0.53296 -0.52124 -0.51230 -0.50826 -0.49556 -0.48711 -0.47917 -0.46375 -0.46231 -0.45332 -0.44841 -0.43778 -0.43513 -0.41781 -0.41376 -0.41161 -0.40588 -0.40319 -0.39777 -0.39437 -0.39063 -0.38336 -0.37703 -0.37317 -0.36919 -0.36794 -0.36437 -0.36128 -0.35613 -0.35204 -0.34857 -0.34585 -0.34231 -0.34020 -0.33641 -0.31918 -0.31702 -0.30430 -0.29817 -0.29407 -0.29038 -0.27767 -0.27146 -0.25678 -0.25588 -0.24555 -0.24111 -0.22694 -0.22558 -0.22034 -0.21356 -0.17645 -0.11013 -0.07392 -0.05369 -0.03698 -0.03631 -0.03411 -0.02202 -0.00891 0.02036 0.05142 0.05892 0.06300 0.07904 0.08275 0.08978 0.09570 0.10020 0.10198 0.10427 0.10504 0.11065 0.11266 0.11648 0.11893 0.12463 0.13374 0.14301 0.14734 0.14922 0.15076 0.15752 0.16283 0.16386 0.16502 0.16915 0.17443 0.17772 0.18891 0.19084 0.19236 0.19417 0.20352 0.20882 0.21169 0.21814 0.21908 0.22337 0.23049 0.24055 0.24449 0.25069 0.25355 0.25796 0.25995 0.26421 0.26852 0.27916 0.28021 0.28457 0.28627 0.29447 0.29734 0.30237 0.30543 0.30898 0.31217 0.31368 0.31782 0.32164 0.32317 0.32761 0.33195 0.33487 0.34116 0.34886 0.35023 0.35451 0.35719 0.36261 0.36493 0.36831 0.37014 0.37314 0.37736 0.37991 0.38117 0.38323 0.39138 0.39637 0.39927 0.40346 0.41180 0.41312 0.41667 0.42089 0.42435 0.42758 0.43752 0.43864 0.43938 0.44792 0.45288 0.45451 0.45797 0.46421 0.48108 0.48727 0.48901 0.49562 0.50447 0.50860 0.51275 0.52498 0.53161 0.53625 0.53932 0.55513 0.56309 0.57040 0.58038 0.58676 0.60488 0.60747 0.61701 0.62480 0.63085 0.64509 0.64784 0.65369 0.65505 0.66078 0.67506 0.69539 0.72278 0.72606 0.74004 0.75710 0.76221 0.77407 0.78097 0.80378 0.80846 0.82376 0.84314 0.85214 0.86084 0.86593 0.87540 0.88821 0.89826 0.90382 0.91105 0.92166 0.92464 0.92582 0.93402 0.94059 0.94992 0.95121 0.95786 0.96904 0.97098 0.97810 0.99026 1.00813 1.02304 1.03292 1.04288 1.04770 1.05532 1.06699 1.07951 1.08267 1.08553 1.08699 1.09354 1.10793 1.11105 1.13105 1.14313 1.14965 1.17631 1.17795 1.18586 1.19957 1.23612 1.23742 1.24856 1.25822 1.31158 1.31632 1.34322 1.37583 1.38272 1.39932 1.44051 1.47530 1.49826 1.66412 1.70617 1.81864 1.86881 1.94318 22.20785 22.28966 22.33124 22.40245 22.47841 22.50127 22.51655 22.51803 22.54994 22.55227 22.57520 22.57905 22.59611 22.62207 22.62920 22.63062 22.65967 22.67503 22.69881 22.71962 22.72264 22.78260 22.78957 31.45050 31.51667 41.52195 41.54702 41.57321 52.94305 52.97761 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 50 F F O O O N N 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 -0.196839 -0.160568 -0.265482 -0.277307 -0.262787 -0.471900 -0.447970 -0.588440 0.486510 -0.295381 -0.562620 0.441955 -0.419039 0.347475 -0.403983 -0.217416 -0.812343 0.481726 -0.357458 -0.342210 -0.424511 -0.338008 -0.074258 0.231615 0.201359 0.276152 0.261802 -0.372815 -0.378598 -0.143401 0.227958 0.227815 0.221525 0.221661 0.238148 0.236367 0.231766 0.223943 0.224028 0.236097 0.225880 0.250734 0.250056 0.236487 0.299419 0.375732 0.369066 0.269599 0.269103 0.249355 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 29 30 F F O O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.196839 -0.160568 -0.265482 -0.277307 -0.262787 -0.096168 -0.078904 -0.132667 0.486510 0.147805 -0.324471 0.441955 -0.182672 0.347475 -0.172217 0.006527 -0.126338 0.481726 -0.106724 -0.092154 -0.188023 -0.038588 -0.074258 0.231615 0.201359 0.276152 0.261802 -0.103216 -0.109495 0.105954 0.00000 1.39106846e+00 5.10318331e-01 -1.29472193e-02 4.96839830e+02 -7.70501507e+00 2.48735851e+02 -2.53534237e+00 5.42856687e+00 1.76148475e+02 -2.5298 -0.8184 -0.0014 0.0010 0.0016 5.3477 7.5955 11.4705 18.8727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2989 10.8133 18.7432 23.3217 31.8945 41.2265 45.7883 50.0625 58.7278 83.3062 97.7150 117.6139 127.2813 142.4916 149.5339 171.1498 197.3467 204.3655 217.5204 229.0199 237.3890 272.3745 275.9840 300.7907 323.8263 332.4194 382.0740 392.0591 393.6953 405.7291 415.3960 432.2629 450.4073 475.7480 493.9406 505.2128 515.0694 526.8129 527.4944 556.1104 570.2907 578.8293 598.6603 629.8222 650.3971 655.3053 674.8161 707.9637 720.9721 724.2345 731.7916 740.6336 757.1312 786.0319 802.2783 804.2039 810.0478 819.6206 834.1733 839.5425 880.5667 882.6848 887.5106 899.3093 909.2570 920.5906 940.7640 950.1555 965.7533 969.6750 970.3692 979.8759 982.1268 989.2567 992.0455 1002.0008 1039.6091 1048.0971 1053.0145 1070.7256 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