Gaussian 09 GINC-KIMIK2069 CBGUSER 000271390 EM64L-G09RevD.01 15-Mar-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 374.3046999999997 0 1 AuxInfo=1/0/N:25,11,28,26,27,19,18,23,24,15,12,21,22,16,17,20,7,14,10,9,8,13,6,4,5,2,3,1/E:(4,5)(8,9)(12,13)(14,15)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:49SO1O1OO1NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s8;s1;s7;s8;s4s5s7;s9;s9;s10;s10;s12;s15s18;;s16s20;s17s20;s14;s14;s20;s23;s24;s26s27;s7;s11;s11;s11;s12;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;s26;s27;s4;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29994.inp" -scrdir="/scratch/" chk=000271390.chk nprocshared=4 mem=3GB #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 000271390 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 32 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 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 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 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 22 23 23 24 24 25 25 25 26 26 27 27 28 2 3 6 10 13 48 13 7 8 11 13 29 9 12 14 15 16 17 30 31 32 18 33 23 24 19 34 21 35 22 36 19 37 38 21 22 25 39 40 26 41 27 42 43 44 45 28 46 28 47 49 1.4451 1.4498 1.7328 1.7229 1.3763 0.9958 1.2052 1.4762 1.4444 1.527 1.5383 1.1392 1.4117 1.41 1.481 1.408 1.4002 1.3997 1.0973 1.0947 1.1019 1.3933 1.0897 1.4005 1.4069 1.3938 1.0916 1.3934 1.0962 1.395 1.097 1.3991 1.0887 1.0887 1.4075 1.4054 1.4911 1.0885 1.0887 1.3983 1.0974 1.3957 1.088 1.0989 1.0994 1.1023 1.3976 1.0894 1.3997 1.0879 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 13 1 1 7 6 6 6 11 11 13 6 6 9 8 8 14 1 1 16 7 7 7 30 30 31 8 8 18 4 4 5 9 9 23 9 9 19 10 10 21 10 10 22 12 12 19 15 15 18 21 21 22 16 16 20 17 17 20 14 14 26 14 14 27 20 20 20 43 43 44 23 23 28 24 24 28 26 26 27 1 1 1 1 1 1 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 25 25 25 26 26 26 27 27 27 28 28 28 3 6 10 6 10 10 48 7 8 8 11 13 29 13 29 29 9 12 12 14 15 15 16 17 17 30 31 32 31 32 32 18 33 33 5 7 7 23 24 24 19 34 34 21 35 35 22 36 36 19 37 37 18 38 38 22 25 25 20 39 39 20 40 40 26 41 41 27 42 42 43 44 45 44 45 45 28 46 46 28 47 47 27 49 49 121.1081 107.5624 108.7107 104.3654 108.972 104.9092 111.9843 119.3073 119.3467 119.5293 114.1049 109.5033 107.7722 110.2418 109.4666 105.3573 121.6856 118.3674 119.9281 124.1558 118.53 117.3041 119.9397 120.2638 119.7749 111.2414 111.6988 111.4191 107.7319 106.7368 107.7809 120.4601 119.8659 119.674 119.8219 112.0302 128.0584 121.4953 118.6937 119.7741 121.2796 118.9043 119.816 120.2878 119.9951 119.7131 120.2556 120.0163 119.7275 119.9396 119.9707 120.0896 119.837 120.0488 120.1135 119.5098 120.0328 120.4516 120.0705 119.9561 119.9698 120.0918 119.7882 120.1185 119.8642 120.302 119.8329 120.0398 119.6949 120.2652 112.8705 112.4023 110.6198 106.9477 106.8131 106.8274 120.3511 119.5332 120.1144 120.0996 120.0247 119.8756 119.8631 120.1071 120.0291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 2 2 3 3 10 10 2 2 3 3 6 6 48 48 1 1 1 8 8 8 1 1 7 7 6 6 6 13 13 13 29 29 29 6 6 11 11 29 29 6 6 12 12 6 6 9 9 8 8 15 15 8 8 14 14 1 1 17 17 1 1 16 16 8 8 33 33 9 9 24 24 9 9 23 23 9 9 34 34 10 10 35 35 10 10 36 36 12 12 37 37 22 22 25 25 21 21 25 25 21 21 21 22 22 22 14 14 41 41 14 14 42 42 23 23 46 46 24 24 47 47 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 6 6 6 6 6 6 10 10 10 10 10 10 13 13 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 19 19 19 19 21 21 21 21 22 22 22 22 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 7 8 7 8 7 8 16 17 16 17 16 17 5 7 11 13 29 11 13 29 9 12 9 12 30 31 32 30 31 32 30 31 32 4 5 4 5 4 5 14 15 14 15 18 33 18 33 23 24 23 24 19 34 19 34 21 35 21 35 22 36 22 36 19 37 19 37 26 41 26 41 27 42 27 42 18 38 18 38 20 39 20 39 20 40 20 40 15 38 15 38 16 39 16 39 17 40 17 40 43 44 45 43 44 45 28 46 28 46 28 47 28 47 27 49 27 49 26 49 26 49 140.4941 -54.9186 10.6677 175.255 -103.8819 60.7054 -156.3626 21.9405 -22.4745 155.8286 88.8119 -92.8851 -6.0725 177.097 110.8382 -125.0661 -10.9515 -53.7206 70.3751 -175.5103 100.4664 -77.9472 -94.9809 86.6055 -177.3272 -56.9056 63.7016 58.9745 179.3961 -59.9968 -56.4757 63.9459 -175.447 -88.2719 95.2208 38.0552 -138.4521 156.0651 -20.4422 4.6419 -176.5453 -176.9687 1.844 176.914 -3.1935 -1.5284 178.3641 -65.5011 116.7134 115.6728 -62.1128 -0.8901 179.0536 178.0042 -2.0521 179.4529 0.1886 1.1415 -178.1228 -179.3922 0.308 -1.0863 178.6138 0.2083 -179.9112 -179.6844 0.1961 -178.7732 1.5836 -1.0111 179.3456 178.8117 -1.2876 0.9871 -179.1122 -0.4127 179.8942 179.644 -0.0491 -0.5372 -179.8584 178.7292 -0.592 0.4279 179.9948 -179.2731 0.2937 0.7607 -179.5464 -179.1197 0.5732 -0.1242 179.1969 -179.2584 0.0627 0.1787 -179.3867 179.3093 -0.2561 -158.5981 -37.5289 81.7893 22.2759 143.3451 -97.3367 0.4052 -179.1871 -179.9499 0.4578 -0.3525 179.5582 179.7474 -0.3419 0.2316 -179.465 179.8215 0.125 -0.2569 179.4399 179.8322 -0.471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 294 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= 23005 NPrTT= 117053 LenC2= 19954 LenP2D= 61480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.84D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00391 0.00420 0.00512 0.00716 0.00845 0.01241 0.01374 0.01556 0.01636 0.01819 0.01868 0.01919 0.02000 0.02023 0.02035 0.02059 0.02061 0.02074 0.02076 0.02086 0.02098 0.02105 0.02108 0.02112 0.02115 0.02121 0.02121 0.02126 0.02129 0.02131 0.02136 0.02144 0.02165 0.02579 0.02903 0.03279 0.04457 0.04983 0.05519 0.05724 0.06745 0.07156 0.07326 0.07647 0.09440 0.10345 0.13706 0.15351 0.15785 0.15851 0.15950 0.15982 0.15995 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16016 0.16031 0.16052 0.16103 0.16195 0.16737 0.18460 0.19155 0.20755 0.21963 0.22000 0.22005 0.22010 0.22620 0.22953 0.23429 0.23746 0.24006 0.24449 0.24668 0.24963 0.24991 0.25228 0.25543 0.26420 0.27424 0.27711 0.28944 0.29687 0.29857 0.31450 0.33404 0.33478 0.33524 0.33770 0.33842 0.33945 0.34015 0.34056 0.34108 0.34353 0.34369 0.34658 0.34889 0.34936 0.34968 0.34971 0.34984 0.35005 0.35056 0.35066 0.35348 0.37194 0.38841 0.39989 0.41293 0.41463 0.41690 0.41793 0.41848 0.43758 0.44915 0.44993 0.45106 0.45427 0.45810 0.45850 0.45998 0.46058 0.46400 0.46686 0.48397 0.48977 0.49975 0.53686 0.64907 0.97035 1.01402 RFO step: Lambda=-9.82274533D-08. 1 2 0.00144094 0.00000074 0.00000048 0.00000027 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 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 D119 D120 D121 3.07116 3.08179 3.60862 3.57924 2.64833 1.88182 2.35512 2.80993 2.71451 2.91636 2.90812 2.09329 2.71246 2.69052 2.82473 2.68902 2.65450 2.65196 2.08857 2.08820 2.08169 2.66085 2.06876 2.68386 2.69192 2.66364 2.07006 2.66749 2.06946 2.66989 2.06781 2.67080 2.06977 2.07045 2.68654 2.68387 2.86756 2.07142 2.07093 2.66907 2.06782 2.66744 2.07286 2.08498 2.08654 2.09217 2.67091 2.07023 2.67329 2.07148 2.07083 2.13713 1.85187 1.84948 1.82926 1.86117 1.93234 1.90216 1.97105 2.02388 2.16877 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0.00000 0.00006 0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00136 0.00140 0.00140 0.00140 0.00144 0.00144 0.00003 0.00003 -0.00017 -0.00017 0.00000 0.00004 -0.00007 -0.00003 -0.00004 0.00014 -0.00005 0.00013 0.00002 -0.00015 -0.00001 -0.00019 3.07113 3.08171 3.60891 3.57963 2.64834 1.88183 2.35511 2.80951 2.71442 2.91663 2.90825 2.09327 2.71268 2.69050 2.82474 2.68897 2.65452 2.65197 2.08856 2.08824 2.08171 2.66085 2.06879 2.68400 2.69185 2.66364 2.07008 2.66751 2.06946 2.66989 2.06781 2.67083 2.06979 2.07047 2.68656 2.68390 2.86761 2.07144 2.07096 2.66906 2.06778 2.66748 2.07290 2.08500 2.08654 2.09219 2.67096 2.07025 2.67330 2.07150 2.07085 2.13708 1.85152 1.84938 1.82934 1.86102 1.93304 1.90227 1.97088 2.02373 2.16875 2.02498 1.86223 1.83948 1.96431 1.92556 1.83354 2.09810 2.09342 2.09127 2.16937 2.05148 2.06124 2.05870 2.06782 2.15613 1.91498 1.92492 1.94486 1.88308 1.88707 1.90750 2.11888 2.07169 2.09260 2.13853 1.94382 2.20081 2.14139 2.07061 2.07062 2.13261 2.06386 2.08630 2.05423 2.10374 2.12468 2.05228 2.10281 2.12802 2.07980 2.09719 2.10618 2.09219 2.09119 2.09980 2.07205 2.10277 2.10798 2.11477 2.08196 2.08640 2.11681 2.08013 2.08623 2.09887 2.09096 2.09320 2.11075 2.08191 2.09035 1.94914 1.94749 1.93194 1.88805 1.87350 1.87025 2.10727 2.08096 2.09496 2.09381 2.09231 2.09706 2.08498 2.09956 2.09865 2.58806 -1.03659 0.30467 2.96320 -1.69602 0.96251 -2.73378 0.37382 -0.43175 2.67585 1.54896 -1.62662 -0.11536 3.02025 1.80877 -2.27017 -0.32698 -0.80306 1.40119 -2.93880 1.90658 -1.26503 -1.77908 1.33250 3.13149 -1.07969 1.04209 0.97965 3.05165 -1.10975 -1.06205 1.00996 3.13174 -1.40133 1.73402 0.83883 -2.30900 2.93455 -0.21329 0.02179 3.11210 -3.08982 0.00049 -3.12455 0.01348 -0.01285 3.12518 -0.89232 2.28588 2.30082 -0.80416 0.01295 3.12304 3.10651 -0.06658 3.12006 0.01302 0.01431 -3.09273 -3.12072 0.00803 -0.01515 3.11361 0.01184 -3.13460 -3.12614 0.01060 -3.11569 0.00663 -0.01071 3.11161 3.11830 -0.04328 0.01181 3.13342 -0.01417 3.12294 -3.12387 0.01325 -0.00450 -3.13444 3.10211 -0.02784 0.00621 -3.13921 -3.12234 0.01542 0.00152 -3.13557 -3.13519 0.01091 -0.00361 3.12631 -3.11563 0.01429 0.00272 -3.13503 3.11465 -0.02309 -2.76209 -0.64648 1.43472 0.40969 2.52529 -1.67669 0.00229 -3.13898 -3.12001 0.02192 -0.00439 3.13471 -3.12590 0.01320 0.00530 -3.13573 -3.13662 0.00553 -0.00424 3.13679 3.13985 -0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000013 0.006483 0.001441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.830391e-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 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 22 23 23 24 24 25 25 25 26 26 27 27 28 2 3 6 10 13 48 13 7 8 11 13 29 9 12 14 15 16 17 30 31 32 18 33 23 24 19 34 21 35 22 36 19 37 38 21 22 25 39 40 26 41 27 42 43 44 45 28 46 28 47 49 1.6252 1.6308 1.9096 1.8941 1.4014 0.9958 1.2463 1.487 1.4365 1.5433 1.5389 1.1077 1.4354 1.4238 1.4948 1.423 1.4047 1.4034 1.1052 1.105 1.1016 1.4081 1.0947 1.4202 1.4245 1.4095 1.0954 1.4116 1.0951 1.4128 1.0942 1.4133 1.0953 1.0956 1.4217 1.4202 1.5174 1.0961 1.0959 1.4124 1.0942 1.4115 1.0969 1.1033 1.1041 1.1071 1.4134 1.0955 1.4146 1.0962 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 3 3 6 13 1 1 7 6 6 6 11 11 13 6 6 9 8 8 14 1 1 16 7 7 7 30 30 31 8 8 18 4 4 5 9 9 23 9 9 19 10 10 21 10 10 22 12 12 19 15 15 18 21 21 22 16 16 20 17 17 20 14 14 26 14 14 27 20 20 20 43 43 44 23 23 28 24 24 28 26 26 27 1 1 1 1 1 1 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 25 25 25 26 26 26 27 27 27 28 28 28 3 6 10 6 10 10 48 7 8 8 11 13 29 13 29 29 9 12 12 14 15 15 16 17 17 30 31 32 31 32 32 18 33 33 5 7 7 23 24 24 19 34 34 21 35 35 22 36 36 19 37 37 18 38 38 22 25 25 20 39 39 20 40 40 26 41 41 27 42 42 43 44 45 44 45 45 28 46 46 28 47 47 27 49 49 122.4486 106.1041 105.9676 104.8089 106.6371 110.7152 108.9856 112.933 115.9596 124.2615 116.0229 106.6728 105.3882 112.5653 110.332 105.0593 120.2183 119.9386 119.821 124.2999 117.542 118.095 117.9563 118.4802 123.533 109.719 110.2968 111.4398 107.8881 108.1176 109.2862 121.4043 118.7016 119.8938 122.5229 111.374 126.1021 122.7014 118.6263 118.6402 122.1903 118.2494 119.5359 117.7021 120.5361 121.7313 117.5901 120.4847 121.9209 119.163 120.1566 120.6798 119.8713 119.8127 120.3155 118.7212 120.4796 120.7772 121.1656 119.2891 119.542 121.2825 119.1833 119.5338 120.257 119.8032 119.9304 120.9337 119.2867 119.7696 111.6802 111.5855 110.6928 108.1727 107.3435 107.1556 120.7368 119.2303 120.0329 119.9673 119.8781 120.1544 119.4611 120.2939 120.2449 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 2 2 3 3 10 10 2 2 3 3 6 6 48 48 1 1 1 8 8 8 1 1 7 7 6 6 6 13 13 13 29 29 29 6 6 11 11 29 29 6 6 12 12 6 6 9 9 8 8 15 15 8 8 14 14 1 1 17 17 1 1 16 16 8 8 33 33 9 9 24 24 9 9 23 23 9 9 34 34 10 10 35 35 10 10 36 36 12 12 37 37 22 22 25 25 21 21 25 25 21 21 21 22 22 22 14 14 41 41 14 14 42 42 23 23 46 46 24 24 47 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 6 6 6 6 6 6 10 10 10 10 10 10 13 13 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 19 19 19 19 21 21 21 21 22 22 22 22 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 7 8 7 8 7 8 16 17 16 17 16 17 5 7 11 13 29 11 13 29 9 12 9 12 30 31 32 30 31 32 30 31 32 4 5 4 5 4 5 14 15 14 15 18 33 18 33 23 24 23 24 19 34 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-178.5159 0.8166 0.1555 -179.6246 178.4583 -1.3218 -158.3339 -37.121 82.123 23.3932 144.6061 -96.15 0.1292 -179.852 -178.7535 1.2653 -0.252 179.6033 -179.0972 0.7582 0.3063 -179.6717 -179.7126 0.3094 -0.2444 179.7337 179.9007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 374.3046999999997 AuxInfo=1/0/N:25,11,28,26,27,19,18,23,24,15,12,21,22,16,17,20,7,14,10,9,8,13,6,4,5,2,3,1/E:(4,5)(8,9)(12,13)(14,15)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:49SO1O1OO1NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s8;s1;s7;s8;s4s5s7;s9;s9;s10;s10;s12;s15s18;;s16s20;s17s20;s14;s14;s20;s23;s24;s26s27;s7;s11;s11;s11;s12;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;s26;s27;s4;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445095 0.000000 1.449773 2.520909 0.000000 4.805605 5.424286 5.089812 0.000000 4.365247 4.880993 4.163424 2.235272 0.000000 1.732837 2.569480 2.520150 3.153683 3.282135 0.000000 2.772367 3.827838 2.828617 2.418398 2.470728 1.476170 0.000000 2.746354 3.124960 3.863238 3.223958 4.075203 1.444428 2.523344 0.000000 3.687270 3.575447 4.812559 3.300710 4.186492 2.494240 3.442237 1.411667 0.000000 1.722929 2.579571 2.587367 5.798140 5.806951 2.739983 3.722875 3.259365 4.440648 0.000000 3.796736 4.994838 3.886783 2.733611 3.589079 2.520297 1.526976 3.058579 4.137090 4.156027 0.000000 3.438205 3.967831 4.580973 4.079096 5.265156 2.451515 3.328203 1.410033 2.442778 3.211101 3.254558 0.000000 3.867466 4.558634 3.904883 1.376290 1.205199 2.462021 1.538263 3.123594 3.443828 5.085908 2.514609 4.185703 0.000000 4.050571 3.707392 4.933326 3.266565 3.545211 3.003506 3.717380 2.556112 1.480987 5.240558 4.759679 3.830012 3.219598 0.000000 4.863556 4.637760 6.098381 4.224405 5.454387 3.762733 4.690690 2.423617 1.407998 5.298876 5.104909 2.787959 4.674691 2.467553 0.000000 2.708736 3.835851 2.940677 6.282480 6.307668 3.523514 4.047390 4.192294 5.516513 1.400236 4.114627 3.929568 5.556326 6.346856 6.377277 0.000000 2.712617 2.937408 3.843629 6.555946 6.790344 3.567925 4.781064 3.565687 4.534878 1.399668 5.147635 3.242632 6.024031 5.495142 5.072139 2.422033 0.000000 4.680939 4.947518 5.916576 4.848591 6.306876 3.736459 4.605424 2.433395 2.820931 4.336608 4.424481 1.393317 5.235876 4.299272 2.416681 5.084223 3.982910 0.000000 5.275493 5.228521 6.567078 4.915942 6.390330 4.249162 5.169040 2.806387 2.441887 5.262520 5.232325 2.417559 5.443217 3.766376 1.393750 6.203883 4.842991 1.399087 0.000000 4.527742 5.173906 5.178130 7.983241 8.392933 5.258856 6.061750 5.341495 6.528565 2.804898 5.900695 4.558274 7.517238 7.640089 6.948838 2.426512 2.426356 5.171872 6.364663 0.000000 4.006035 4.972460 4.317239 7.374103 7.615241 4.733553 5.264472 5.143296 6.465019 2.422891 5.059042 4.540669 6.786350 7.458455 7.120103 1.393434 2.798199 5.456333 6.696008 1.407455 0.000000 4.009794 4.316149 4.979337 7.610871 8.022457 4.768310 5.850664 4.646651 5.649412 2.423337 5.933789 3.960643 7.177142 6.747703 5.976843 2.797995 1.394968 4.445841 5.456139 1.405445 2.430005 0.000000 3.746294 3.037584 4.527288 4.241555 3.781582 3.282231 4.132179 3.265739 2.514324 5.145301 5.433853 4.593300 3.768463 1.400487 3.529443 6.336492 5.420537 5.207825 4.772526 7.716391 7.522432 6.767785 0.000000 5.283924 5.056782 5.992781 3.044351 3.526506 4.031499 4.337162 3.588966 2.484635 6.504871 5.235573 4.759940 3.374233 1.406885 3.081730 7.509790 6.824559 5.083984 4.389636 8.872612 8.629284 8.039736 2.428485 0.000000 6.018715 6.623430 6.624683 9.285800 9.818458 6.693703 7.439588 6.672484 7.828616 4.295932 7.113148 5.729139 8.902319 9.015722 8.096188 3.790392 3.793983 6.122131 7.338294 1.491066 2.510955 2.514500 9.142031 10.226502 0.000000 4.796872 4.054003 5.293351 4.872878 3.966749 4.426584 5.011239 4.584667 3.790384 6.335516 6.395172 5.947057 4.345045 2.422202 4.712309 7.474773 6.692567 6.558220 6.033281 8.990005 8.723205 8.062243 1.398347 2.795517 10.435262 0.000000 6.070617 5.721069 6.587358 3.880373 3.727393 5.005853 5.181428 4.819223 3.770862 7.477979 6.227976 6.075425 4.010312 2.427584 4.387615 8.488602 7.868680 6.459490 5.735145 9.995894 9.690089 9.151781 2.801108 1.395679 11.393113 2.420816 0.000000 5.865708 5.307911 6.280519 4.722388 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3.315051 4.110295 3.239867 4.247701 1.436457 2.584452 0.000000 3.854296 3.801585 5.131032 3.340881 4.480449 2.489810 3.557356 1.435374 0.000000 1.894054 2.814650 2.831204 6.047270 6.076120 3.129339 3.950277 3.533140 4.753160 0.000000 3.824441 5.214357 3.935518 2.867985 3.631697 2.570268 1.543269 3.143720 4.271519 4.289955 0.000000 3.477762 4.104130 4.762771 4.124362 5.404951 2.476264 3.349965 1.423763 2.473857 3.375325 3.286695 0.000000 3.967846 4.842405 4.006699 1.401437 1.246274 2.427411 1.538910 3.237897 3.640551 5.353790 2.563715 4.275312 0.000000 4.265964 3.970472 5.297882 3.292917 3.915065 3.000816 3.873545 2.590917 1.494785 5.602577 4.932583 3.874513 3.456898 0.000000 5.027231 4.860223 6.416964 4.279903 5.770761 3.767640 4.786083 2.444180 1.422966 5.573632 5.205255 2.801503 4.872636 2.502518 0.000000 2.838165 4.066687 3.094511 6.498479 6.480091 3.879902 4.236954 4.439547 5.795542 1.404702 4.213064 4.097567 5.754361 6.671039 6.619676 0.000000 2.844617 3.071973 4.073123 6.834564 7.093886 3.930148 5.016038 3.875065 4.875125 1.403356 5.328853 3.498338 6.319920 5.851207 5.404421 2.473975 0.000000 4.753254 5.100012 6.131431 4.929849 6.515866 3.774553 4.650146 2.469612 2.871639 4.478058 4.462414 1.408063 5.372122 4.363742 2.443082 5.222550 4.227725 0.000000 5.403198 5.420282 6.846055 4.992489 6.668119 4.274853 5.241744 2.838755 2.479647 5.471721 5.300824 2.433026 5.618737 3.819372 1.409535 6.393310 5.138291 1.413324 0.000000 4.694240 5.370807 5.381445 8.317271 8.676480 5.677120 6.332807 5.694693 6.898819 2.800445 6.118940 4.888210 7.822618 8.025496 7.302426 2.467935 2.469229 5.474353 6.692650 0.000000 4.151800 5.189558 4.478703 7.651837 7.825904 5.122316 5.496486 5.441093 6.782418 2.410242 5.222063 4.788685 7.029554 7.807508 7.404025 1.411573 2.837323 5.664005 6.938151 1.421656 0.000000 4.156324 4.462859 5.195704 7.935874 8.335753 5.159960 6.110272 4.996286 6.024254 2.408758 6.147138 4.292388 7.494352 7.128295 6.353877 2.834912 1.412846 4.772604 5.815848 1.420242 2.445147 0.000000 3.847649 3.249608 4.717681 4.040149 3.823115 3.136237 4.061421 3.238366 2.558386 5.444340 5.400778 4.609414 3.713833 1.420235 3.688183 6.565817 5.759622 5.312914 4.931559 8.058191 7.792306 7.134776 0.000000 5.619225 5.374656 6.519702 3.381539 4.249583 4.177923 4.737324 3.718830 2.510753 6.960377 5.660427 4.874685 3.924251 1.424500 3.011569 7.962428 7.219674 5.149128 4.365957 9.329113 9.091134 8.456106 2.446562 0.000000 6.211206 6.833829 6.841347 9.676564 10.135759 7.144397 7.749323 7.067884 8.239521 4.317688 7.381443 6.117040 9.248031 9.435212 8.497017 3.855445 3.858997 6.492507 7.725406 1.517449 2.551910 2.554470 9.523478 10.710985 0.000000 4.960268 4.288538 5.541758 4.713359 4.070798 4.349639 5.019278 4.598997 3.844400 6.680965 6.431365 5.991193 4.351589 2.456318 4.854711 7.759776 7.048051 6.671820 6.183533 9.358134 9.037506 8.442172 1.412412 2.814887 10.837832 0.000000 6.433000 6.060419 7.138661 4.167775 4.476977 5.153766 5.582338 4.952278 3.818278 7.965131 6.652678 6.200086 4.535945 2.467572 4.368625 8.972167 8.284301 6.545147 5.746847 10.472122 10.178210 9.584907 2.831094 1.411550 11.894313 2.442468 0.000000 6.158130 5.612562 6.713229 4.774572 4.392867 5.227742 5.706770 5.314321 4.344241 7.847646 6.997686 6.677197 4.728821 2.850440 5.139136 8.885745 8.213851 7.206754 6.535382 10.488953 10.157591 9.582886 2.456245 2.447154 11.955788 1.413384 1.414645 0.000000 2.655337 4.004575 2.158619 3.323134 2.571385 2.076591 1.107720 3.426364 4.421317 3.871773 2.190135 4.175236 2.116862 4.579156 5.721661 3.999844 5.107149 5.544418 6.197768 6.321725 5.340265 6.203758 4.445182 5.509414 7.752862 5.265452 6.191334 6.085480 0.000000 4.672689 6.105304 4.456277 3.111164 3.641841 3.499374 2.180412 4.181128 5.200443 5.199961 1.105223 4.369612 2.781974 5.695469 6.144584 4.939223 6.326968 5.484576 6.281689 6.941907 5.916678 7.103136 6.124931 6.269696 8.147886 7.006662 7.135175 7.472923 2.530385 0.000000 3.627905 5.135071 3.733126 3.923399 4.516802 2.864173 2.187665 3.417682 4.740033 3.635411 1.105027 3.229798 3.516180 5.569749 5.606628 3.308651 4.708704 4.438183 5.501024 5.166253 4.203425 5.362457 5.947574 6.457064 6.378917 7.070117 7.504874 7.779724 2.520184 1.786860 0.000000 4.394830 5.609403 4.812655 2.617127 4.066750 2.864744 2.199539 2.921393 3.889676 4.754833 1.101583 2.872303 2.864615 4.712019 4.587810 4.820244 5.573946 3.803034 4.570839 6.407540 5.695324 6.338129 5.454522 5.292962 7.605450 6.537350 6.405677 6.961077 3.113346 1.786675 1.799631 0.000000 3.345763 4.298447 4.434650 4.540623 5.631027 2.681585 3.288913 2.173162 3.457934 2.828818 2.931340 1.094740 4.501460 4.757981 3.896126 3.241838 3.154802 2.172006 3.427609 4.094120 3.845612 3.772170 5.333293 5.803526 5.313515 6.700262 7.081939 7.472519 3.950390 3.989930 2.531526 2.722716 0.000000 5.887022 5.519360 7.256889 4.818183 6.266964 4.651161 5.639804 3.434177 2.168028 6.554370 6.149834 3.896824 5.499545 2.669994 1.095429 7.655632 6.325086 3.433208 2.170043 8.306115 8.454903 7.286657 3.857092 2.765164 9.483302 4.798182 3.981042 4.859305 6.560967 7.031568 6.631585 5.514970 4.991490 0.000000 2.941069 4.391314 2.640021 6.212780 5.965094 3.853176 3.844650 4.690837 6.068942 2.176148 3.803060 4.536535 5.338816 6.801193 7.036034 1.095109 3.456849 5.787590 6.931611 3.468113 2.194952 3.929317 6.646001 8.030450 4.744797 7.741106 8.957518 8.831379 3.401351 4.337479 2.920917 4.605089 3.677073 8.066264 0.000000 2.951320 2.613862 4.394433 6.804645 7.079861 3.932205 5.229821 3.694912 4.411076 2.173664 5.747452 3.529664 6.354708 5.302478 4.866389 3.456139 1.094238 4.101528 4.738238 3.469420 3.931191 2.197355 5.163423 6.673358 4.749882 6.432014 7.697584 7.598093 5.406052 6.792151 5.304323 5.899191 3.525363 5.676372 4.344891 0.000000 5.462349 5.892700 6.794363 5.799902 7.435978 4.650307 5.416802 3.459214 3.966897 4.834491 4.984328 2.175266 6.254470 5.458849 3.440242 5.398032 4.463895 1.095276 2.185588 5.246569 5.571327 4.681869 6.389968 6.211377 6.050807 7.758296 7.614406 8.300545 6.268340 5.960234 4.788247 4.303199 2.503923 4.343501 6.040352 4.486662 0.000000 6.451547 6.380551 7.921013 5.901797 7.678737 5.370459 6.312576 3.934276 3.464053 6.403592 6.287300 3.430457 6.635850 4.675651 2.173197 7.308654 5.925098 2.182002 1.095634 7.344863 7.726035 6.448478 5.819193 5.030806 8.237104 6.999829 6.363895 7.242718 7.283467 7.236419 6.468974 5.483416 4.339845 2.494293 7.904681 5.488315 2.525235 0.000000 5.007804 6.162925 5.068228 8.218110 8.356088 5.895868 6.043736 6.294474 7.679858 3.406317 5.587966 5.608564 7.579708 8.698094 8.314372 2.169791 3.933411 6.479800 7.807939 2.181596 1.096146 3.439475 8.700708 9.942028 2.754723 9.918137 11.022547 11.014889 5.813618 6.120701 4.506461 6.114012 4.587185 9.384513 2.524038 5.027189 6.305725 8.581220 0.000000 5.014082 5.051497 6.166469 8.679522 9.188564 5.951074 7.010703 5.596291 6.454670 3.404069 7.061569 4.836137 8.330710 7.587591 6.585828 3.930796 2.169574 5.037760 5.953129 2.180025 3.439441 1.095890 7.630539 8.886285 2.759367 8.935628 10.029329 10.055713 7.175863 8.053770 6.322214 7.145631 4.471909 7.436358 5.025100 2.525981 4.845027 6.430835 4.346830 0.000000 2.986981 2.181032 3.950241 4.515962 4.122311 2.790596 3.912741 3.073527 2.788779 4.580472 5.279568 4.359495 3.955884 2.181574 3.974136 5.755467 4.880718 5.191868 5.028300 7.216029 6.973155 6.279737 1.094243 3.441459 8.689468 2.175901 3.925136 3.444575 4.132359 6.076397 5.640896 5.469753 4.949209 4.332912 5.893582 4.285844 6.212500 5.966890 7.907407 6.795234 0.000000 6.208796 6.104916 7.164053 3.383328 4.778331 4.596960 5.057685 3.905163 2.701146 7.361867 5.709794 4.828263 4.269199 2.182004 2.781949 8.299281 7.574772 4.878650 3.989092 9.544513 9.341844 8.712193 3.439923 1.096909 10.860163 3.911741 2.175598 3.439838 5.964481 6.297807 6.531340 5.146388 5.794112 2.447595 8.395026 7.077216 5.870648 4.518930 10.161171 9.107950 4.348338 0.000000 6.708282 7.157445 7.536262 10.037142 10.661174 7.538792 8.272480 7.262041 8.315385 4.840964 7.913086 6.225022 9.722935 9.572360 8.396759 4.631208 4.098310 6.368113 7.520716 2.181052 3.448081 2.697338 9.737311 10.816976 1.103325 11.079330 12.038921 12.162297 8.389392 8.749266 6.969486 8.005553 5.547933 9.329364 5.601070 4.815340 5.825493 7.902029 3.783933 2.472396 8.935592 10.912216 0.000000 6.706327 7.522010 7.214870 9.786854 10.332366 7.469432 7.894374 7.413689 8.652685 4.840302 7.322920 6.376703 9.404942 9.891734 8.903642 4.129568 4.602617 6.749927 8.063963 2.180500 2.746627 3.407377 10.068491 11.113812 1.104148 11.396650 12.329375 12.462102 7.912470 7.991926 6.274722 7.530923 5.473866 9.926373 4.865193 5.558921 6.217203 8.565403 2.569808 3.718263 9.289194 11.193660 1.787836 0.000000 6.661930 7.207152 7.152339 10.464099 10.731051 7.811562 8.415701 7.856685 9.025219 4.809116 8.147262 7.018231 9.926001 10.138974 9.357046 4.304524 4.380103 7.467211 8.663647 2.171560 3.023519 3.126938 10.096525 11.461217 1.107129 11.359334 12.586996 12.544384 8.297498 8.878136 7.130556 8.470166 6.222022 10.326485 5.126080 5.241227 7.086861 9.198347 3.089951 3.270863 9.194240 11.685440 1.780824 1.779335 0.000000 5.109718 4.303977 5.508835 5.539979 4.503564 4.871042 5.523952 5.313332 4.724613 6.880441 7.016577 6.695446 4.958609 3.443272 5.783439 7.947105 7.272957 7.464920 7.065223 9.588033 9.244368 8.679309 2.169390 3.910383 11.074434 1.095519 3.437310 2.178931 5.563379 7.560003 7.578822 7.260096 7.311715 5.766572 7.895759 6.657277 8.531928 7.901325 10.116305 9.183008 2.493448 5.007238 11.362215 11.682520 11.499569 0.000000 7.480675 7.152553 8.146641 4.695316 5.141981 6.108458 6.412059 5.850328 4.686375 8.988870 7.372565 7.024800 5.242307 3.457539 5.046669 9.961774 9.307144 7.261912 6.375114 11.455478 11.155474 10.582249 3.927262 2.176166 12.859446 3.438551 1.096182 2.181921 7.057265 7.768573 8.287562 7.046006 7.924915 4.526694 9.923008 8.726057 8.297265 6.877913 11.977833 11.010849 5.021301 2.502283 12.983305 13.260449 13.584608 4.347438 0.000000 5.614283 6.207838 5.909009 0.995816 2.400692 3.836989 3.293368 4.002079 3.800871 6.923059 3.828149 4.975857 1.965634 3.411494 4.661478 7.429796 7.679470 5.668812 5.528685 9.264100 8.612879 8.826692 4.140069 3.119167 10.637914 4.540369 3.640362 4.327054 4.064854 3.942385 4.898690 3.575529 5.480644 4.994906 7.126682 7.565570 6.573559 6.364145 9.191098 9.540719 4.807250 3.114390 10.980624 10.770143 11.417001 5.398794 4.002889 0.000000 7.055705 6.468709 7.473758 5.628887 5.009319 6.217898 6.602381 6.389574 5.440035 8.801795 7.918827 7.763010 5.535518 3.946258 6.204886 9.821497 9.194367 8.301370 7.607192 11.481649 11.120569 10.578000 3.448477 3.441613 12.959323 2.181993 2.182605 1.095837 6.889650 8.312612 8.725222 7.926657 8.538086 5.857253 9.718096 8.568712 9.394751 8.281318 11.963767 11.052776 4.347950 4.346520 13.185311 13.478143 13.513113 2.514473 2.517265 5.073845 0.000000 0.2992562 0.1163735 0.1082850 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= 313 314 314 315 315 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 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= 23005 NPrTT= 117053 LenC2= 19641 LenP2D= 59914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.46D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 314 314 314 314 314 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1601.98104469663 -1601.87137559367 0.109669102963 -1602.40955450540 -0.538178911728 -1602.47997882420 -0.070424318807 -1602.74486388725 -0.264885063048 -1602.76448409556 -0.019620208306 -1602.77264204924 -0.008157953680 -1602.77371323821 -0.001071188966 -1602.77378801920 -0.000074780992 -1602.77379339885 -0.000005379648 -1602.77362511851 0.000168280339 -1602.77363648569 -0.000011367187 -1602.77362863650 0.000007849193 -1602.77363840867 -0.000009772166 -1602.77363869827 -0.000000289603 -1602.77363870631 -0.000000008042 -1602.77363870716 -0.000000000849 -1602.77363870725 -0.000000000091 -1602.77363870731 -0.000000000062 -1602.77363870720 0.000000000109 -1602.77363871 20 1.598151437487e+03 -9.637858607524e+03 3.495323869819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 402653184 MDV= 402429747 LenX= 402429747 LenY= 402320406 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. -1.57434314e+00 -1.97643949e+00 1.52893298e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014968040 -0.056306849 0.096992564 0.081027643 -0.075589849 -0.145652611 -0.037401417 0.176860975 0.003140525 0.001543079 -0.022382193 0.021585199 0.029370931 0.051464613 -0.037032537 0.027059980 -0.009131164 0.037768886 -0.004313706 0.020425911 -0.005690530 -0.008665317 0.006276271 -0.006863803 0.005230809 -0.000271906 -0.003530643 -0.053879199 -0.032367065 0.006197584 -0.001772008 -0.007338419 0.009020700 -0.004110789 0.003110090 0.001703566 -0.026534960 -0.026326340 0.019905260 -0.006591972 -0.002239944 0.003956654 0.008027774 -0.001897152 0.001244971 0.003157269 0.017422971 0.006638387 0.014963967 -0.006882616 -0.010112342 -0.006708905 -0.008081606 0.005730827 0.000585527 -0.009792046 0.002524290 -0.004135895 -0.004329447 0.002701241 -0.000769958 -0.000492906 -0.000050929 -0.000959109 -0.000461666 -0.000270736 -0.010108951 0.000385179 -0.010618099 0.002142739 -0.003550029 0.002632045 -0.012353501 -0.007089398 0.001694174 -0.000317064 0.003269727 -0.008516548 0.008787081 0.000949489 0.004297771 0.007390792 0.005802086 -0.003745103 0.008268643 -0.017588677 0.003583361 0.001110390 0.005073045 0.001580574 -0.006879211 0.000437486 -0.002978655 0.000520761 -0.000050031 -0.000751951 -0.002219486 0.002114429 0.000285961 0.002374076 -0.000104639 -0.001111337 0.001334987 0.000322592 -0.001047602 -0.000011439 0.002015976 0.000357974 -0.003430355 -0.002699153 0.002117241 0.000996161 -0.004700791 0.000616817 -0.003410596 0.001909370 0.002358717 -0.000458800 -0.004008170 -0.001004451 0.002614178 0.000849344 0.002946933 0.000054281 -0.003214302 0.004977598 0.001714745 -0.002930450 -0.001196665 -0.001136391 0.002089980 0.002881443 -0.002952036 0.000732257 -0.002113929 -0.000243495 0.001484015 -0.003984262 0.004849378 0.000832333 0.003030607 -0.002985462 0.003045746 -0.004219643 0.004192872 0.002952920 -0.001979490 0.176860975 0.025605222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1602.85493933260 -1602.85495410900 -0.000014776400 -1602.85495295815 0.000001150845 -1602.85495418488 -0.000001226731 -1602.85495428187 -0.000000096984 -1602.85495429287 -0.000000011007 -1602.85495429538 -0.000000002502 -1602.85495429555 -0.000000000171 -1602.85495429553 0.000000000017 -1602.85495429559 -0.000000000060 -1602.85495430 10 1.595806114336e+03 -9.440686749244e+03 3.398494750396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 402653184 MDV= 402429747 LenX= 402429747 LenY= 402320406 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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31.549921 41.443116 41.457284 41.472131 41.549750 191.687793 121.098156 29.115903 29.118470 29.118339 29.116636 22.047822 15.957120 15.953101 15.957929 15.955751 15.956760 15.954386 15.954288 15.954884 15.954940 15.953509 15.955470 15.953466 15.955346 15.955932 15.954020 15.954088 15.954505 15.955842 15.956110 15.956065 15.955624 15.953727 18.407702 17.468940 17.476585 17.477154 2.509493 2.569386 2.859847 2.841398 1.870174 1.522978 1.538248 1.496190 1.675630 1.589559 1.620910 1.594056 1.939103 1.611735 1.680558 1.631655 1.933365 1.851277 1.464756 1.662443 1.489324 1.619545 1.481996 1.494741 1.534563 1.425492 1.267291 1.721086 1.351504 1.345197 1.265283 1.449372 1.407694 1.424671 2.174912 1.587874 1.198633 1.593801 2.274894 0.995865 1.364886 1.314574 1.577073 1.279933 1.517400 1.190589 1.222171 1.430173 1.106317 1.526687 1.197985 1.410586 1.724034 1.348437 1.437911 1.250388 1.181205 1.494498 1.377636 2.010680 2.201843 1.309079 1.642903 1.674892 1.821463 2.016149 1.859212 2.133679 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74106 1.22732 0.97862 1.00422 1.13939 0.60246 1.79663 1.79659 1.79670 0.20967 0.20834 0.20956 0.69042 0.70302 0.68973 0.48076 0.32731 0.44202 1.13285 0.85889 0.97908 1.01785 1.17524 1.14218 0.94838 0.45930 0.46215 0.34742 1.13286 0.85888 0.98091 1.01551 1.20888 0.84541 1.20695 0.48623 0.29468 0.49188 1.13237 0.85937 0.95254 0.89838 1.04253 1.20883 1.19329 0.25656 0.43693 0.43743 1.13255 0.85911 0.98023 0.85183 1.23691 1.05107 1.08286 0.37736 0.27292 0.36042 1.15948 0.83074 0.81297 0.89910 1.06783 0.94199 0.95595 0.43435 0.11575 0.28607 1.17435 0.81399 0.73326 0.60533 0.87420 0.86335 0.85899 0.09308 0.11053 0.03360 1.17437 0.81386 0.75322 0.40657 0.91315 0.81521 0.83876 -0.04800 -0.03870 0.15360 1.17441 0.81370 0.75801 0.48649 0.89735 0.90524 0.77809 -0.13091 -0.12119 0.15668 1.17446 0.81385 0.74929 0.59055 0.80152 0.89507 0.87061 0.01800 -0.00503 0.17186 1.17423 0.81431 0.72523 0.70401 0.90650 0.93595 0.87411 0.18606 0.22729 0.14912 1.17440 0.81391 0.75820 0.51896 0.91660 0.91392 0.77944 0.16849 -0.01262 0.20309 1.17471 0.81388 0.81200 0.23021 0.88987 0.78762 0.73382 0.10949 0.09946 0.12677 1.17435 0.81385 0.75082 0.47226 0.89338 0.83279 0.87522 -0.13967 0.09189 -0.09036 1.17438 0.81397 0.75195 0.57432 0.92416 0.90031 0.78951 0.19782 0.06454 0.21091 1.17438 0.81402 0.75431 0.54564 0.88336 0.93612 0.79533 -0.02652 0.20081 0.17828 1.17439 0.81400 0.75738 0.53557 0.92524 0.88137 0.80481 0.10962 0.00791 0.20775 1.17439 0.81411 0.75230 0.55657 0.90897 0.90943 0.79459 0.07282 0.07123 0.23047 1.17442 0.81411 0.75618 0.54062 0.89843 0.92674 0.77683 0.00276 0.15316 0.20087 1.17446 0.81404 0.76272 0.38961 0.88758 0.88721 0.78376 -0.08451 -0.14841 0.08741 1.17440 0.81404 0.75249 0.55987 0.90425 0.89233 0.81278 0.16479 0.05595 0.22722 1.17440 0.81405 0.75327 0.55560 0.88615 0.91543 0.80670 0.05678 0.21925 0.20014 1.17440 0.81390 0.75569 0.58469 0.95214 0.79116 0.86273 0.17753 0.15232 0.12890 1.17439 0.81399 0.74994 0.56379 0.90147 0.82660 0.88272 0.05479 0.22757 0.24376 1.17418 0.81433 0.72342 0.73383 0.88555 0.91928 0.93056 0.16436 0.22091 0.23197 1.17442 0.81412 0.75630 0.52716 0.90319 0.81767 0.88278 -0.02898 0.20181 0.17929 1.17441 0.81414 0.75312 0.52729 0.92151 0.81702 0.86811 0.14608 0.14419 0.07727 1.17443 0.81415 0.75591 0.53763 0.92099 0.81666 0.86200 0.09096 0.18483 0.07771 0.50100 0.20090 0.50804 0.25846 0.51138 0.27512 0.50821 0.23253 0.51528 0.23472 0.51537 0.22642 0.50723 0.20768 0.50639 0.20058 0.51571 0.25057 0.51558 0.25233 0.51407 0.24040 0.51412 0.24003 0.50735 0.18928 0.51686 0.23391 0.50978 0.26021 0.50869 0.26065 0.50514 0.24863 0.51546 0.25386 0.51646 0.25903 0.47159 0.14131 0.51601 0.25676 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 S O 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 H H H H H H H H H H H H H H H H H H H H H 0.956165 -0.523325 -0.522185 -0.418212 -0.205267 -0.504229 -0.160683 0.217965 0.282128 -0.080177 -0.696827 -0.234381 0.222181 0.325451 -0.401879 -0.255735 -0.218036 -0.284895 -0.244127 0.446110 -0.358120 -0.381764 -0.393475 -0.439023 -0.798411 -0.227761 -0.243134 -0.235285 0.298099 0.233497 0.213509 0.259264 0.249998 0.258207 0.285097 0.293035 0.233726 0.232089 0.245533 0.245849 0.303370 0.249228 0.230006 0.230665 0.246232 0.230687 0.224512 0.387100 0.227232 0.00000 -1.55918448e+00 -2.19324139e+00 1.70240871e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9631 -5.5747 4.3271 8.0936 -131.1946 -175.5554 -174.3953 6.3874 -0.7031 4.7749 29.1872 -15.1736 -14.0136 6.3874 -0.7031 4.7749 -54.3996 -154.8148 14.3656 -17.6840 -48.4478 25.1522 27.7832 -7.1125 17.3610 -31.8376 -8169.4694 -3107.0374 -2032.7579 -323.9499 -120.4146 -721.8206 11.6712 -197.6343 52.0995 -2034.2187 -1886.7724 -774.2767 19.3314 -72.5330 -136.4803 0 -1602.8549543 3.544E-9 2.319E-5 21.6999616,-11.2812282,-10.4187333,4.7488811,-0.5227161,3.5500529 C01 [X(C22H21N1O4S1)] -1.5591845 -2.1932414 1.7024087 @ 0.000016294 0.000044123 0.000072359 0.000005439 -0.000002288 -0.000006859 0.000005112 -0.000031658 -0.000014076 -0.000003310 -0.000007605 -0.000009880 -0.000007469 0.000001960 -0.000004657 -0.000010326 0.000074949 0.000026606 0.000024502 -0.000086017 -0.000144300 -0.000077056 0.000003688 0.000025332 0.000062262 -0.000027447 -0.000005069 -0.000041267 -0.000016085 -0.000020299 -0.000015819 -0.000008215 0.000059527 0.000018216 0.000009189 -0.000013328 0.000022690 0.000006703 0.000048771 0.000031219 -0.000032238 0.000053537 -0.000008178 0.000014493 -0.000011246 -0.000003499 0.000007283 0.000014172 -0.000011330 -0.000009554 -0.000014202 -0.000003916 0.000001058 0.000000504 0.000005214 -0.000001644 -0.000010273 -0.000008232 -0.000003583 -0.000000021 0.000014130 -0.000002002 0.000000271 0.000006490 0.000021189 -0.000011071 -0.000005829 0.000012720 -0.000043265 -0.000027399 0.000014466 -0.000022859 -0.000011870 -0.000003740 0.000002763 -0.000013802 -0.000005369 0.000010701 0.000009646 0.000003055 0.000003055 0.000010558 -0.000003768 0.000002814 -0.000011660 0.000013668 0.000012561 0.000003845 -0.000005863 -0.000000520 -0.000006070 -0.000001400 -0.000012514 0.000004700 -0.000006494 -0.000001304 -0.000003380 0.000006144 0.000008335 0.000003429 -0.000002094 -0.000000472 0.000000374 0.000000767 0.000000937 0.000006017 0.000007620 0.000001027 0.000000060 -0.000008548 -0.000009207 -0.000005644 -0.000003552 -0.000000723 -0.000002407 0.000002308 0.000002144 -0.000001553 -0.000001646 -0.000007404 0.000006479 0.000015438 0.000012204 0.000001826 -0.000005977 0.000005377 0.000005133 -0.000000223 -0.000002270 -0.000001302 0.000009328 -0.000007538 0.000003316 -0.000001753 -0.000011398 0.000000863 0.000004322 0.000000370 0.000002339 0.000000035 0.000001554 0.000008282 -0.000001605 0.000013227 0.000002884 0.000005863 0.000006609 374.3046999999997 AuxInfo=1/0/N:25,11,28,26,27,19,18,23,24,15,12,21,22,16,17,20,7,14,10,9,8,13,6,4,5,2,3,1/E:(4,5)(8,9)(12,13)(14,15)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:49SO1O1OO1NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s8;s1;s7;s8;s4s5s7;s9;s9;s10;s10;s12;s15s18;;s16s20;s17s20;s14;s14;s20;s23;s24;s26s27;s7;s11;s11;s11;s12;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;s26;s27;s4;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000271390 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H21NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.3046999999997 0 1 AuxInfo=1/0/N:25,11,28,26,27,19,18,23,24,15,12,21,22,16,17,20,7,14,10,9,8,13,6,4,5,2,3,1/E:(4,5)(8,9)(12,13)(14,15)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:49SO1O1OO1NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s8;s1;s7;s8;s4s5s7;s9;s9;s10;s10;s12;s15s18;;s16s20;s17s20;s14;s14;s20;s23;s24;s26s27;s7;s11;s11;s11;s12;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;s26;s27;s4;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31089.inp" -scrdir="/scratch/" chk=000271390-Freq.chk nprocshared=4 mem=3GB #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 000271390 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 32 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 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 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| 0.000435 0.000066 0.081461 0.024713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.904100e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2843.5309166310 330 768 330 104 104 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 0 374.3046999999997 AuxInfo=1/0/N:25,11,28,26,27,19,18,23,24,15,12,21,22,16,17,20,7,14,10,9,8,13,6,4,5,2,3,1/E:(4,5)(8,9)(12,13)(14,15)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:49SO1O1OO1NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s8;s1;s7;s8;s4s5s7;s9;s9;s10;s10;s12;s15s18;;s16s20;s17s20;s14;s14;s20;s23;s24;s26s27;s7;s11;s11;s11;s12;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;s26;s27;s4;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625186 0.000000 1.630812 2.853919 0.000000 4.869397 5.624131 5.211302 0.000000 4.472406 5.188775 4.205106 2.322771 0.000000 1.909601 2.830107 2.810350 3.039703 3.285720 0.000000 2.840853 4.073213 2.946838 2.429875 2.486282 1.486954 0.000000 2.848063 3.315050 4.110295 3.239867 4.247701 1.436457 2.584452 0.000000 3.854296 3.801585 5.131032 3.340880 4.480449 2.489810 3.557356 1.435375 0.000000 1.894055 2.814651 2.831204 6.047270 6.076120 3.129340 3.950277 3.533140 4.753161 0.000000 3.824441 5.214357 3.935518 2.867984 3.631697 2.570268 1.543269 3.143720 4.271519 4.289955 0.000000 3.477762 4.104130 4.762770 4.124361 5.404951 2.476264 3.349965 1.423763 2.473857 3.375325 3.286695 0.000000 3.967847 4.842406 4.006699 1.401436 1.246274 2.427410 1.538911 3.237897 3.640551 5.353790 2.563715 4.275311 0.000000 4.265964 3.970472 5.297882 3.292916 3.915065 3.000816 3.873546 2.590917 1.494785 5.602577 4.932583 3.874513 3.456898 0.000000 5.027231 4.860224 6.416964 4.279902 5.770761 3.767640 4.786083 2.444180 1.422966 5.573633 5.205255 2.801503 4.872636 2.502518 0.000000 2.838165 4.066687 3.094512 6.498479 6.480091 3.879902 4.236954 4.439546 5.795542 1.404702 4.213063 4.097567 5.754361 6.671039 6.619675 0.000000 2.844617 3.071974 4.073123 6.834563 7.093886 3.930148 5.016038 3.875064 4.875126 1.403356 5.328853 3.498338 6.319921 5.851208 5.404422 2.473974 0.000000 4.753254 5.100013 6.131431 4.929849 6.515866 3.774553 4.650146 2.469612 2.871639 4.478058 4.462414 1.408063 5.372122 4.363742 2.443082 5.222550 4.227725 0.000000 5.403198 5.420282 6.846056 4.992489 6.668119 4.274853 5.241745 2.838755 2.479648 5.471721 5.300824 2.433026 5.618737 3.819372 1.409536 6.393310 5.138291 1.413324 0.000000 4.694240 5.370807 5.381445 8.317270 8.676479 5.677120 6.332807 5.694693 6.898820 2.800445 6.118939 4.888210 7.822617 8.025497 7.302426 2.467935 2.469228 5.474353 6.692650 0.000000 4.151801 5.189560 4.478704 7.651837 7.825904 5.122317 5.496486 5.441093 6.782419 2.410242 5.222063 4.788685 7.029555 7.807508 7.404026 1.411573 2.837323 5.664005 6.938151 1.421656 0.000000 4.156324 4.462860 5.195704 7.935874 8.335753 5.159961 6.110272 4.996286 6.024255 2.408758 6.147138 4.292389 7.494353 7.128295 6.353878 2.834912 1.412846 4.772605 5.815849 1.420242 2.445147 0.000000 3.847649 3.249608 4.717682 4.040149 3.823114 3.136237 4.061421 3.238367 2.558386 5.444341 5.400779 4.609414 3.713833 1.420236 3.688183 6.565818 5.759624 5.312915 4.931560 8.058191 7.792307 7.134777 0.000000 5.619225 5.374656 6.519702 3.381539 4.249583 4.177922 4.737324 3.718830 2.510752 6.960377 5.660427 4.874685 3.924251 1.424500 3.011569 7.962428 7.219675 5.149128 4.365957 9.329113 9.091134 8.456106 2.446562 0.000000 6.211206 6.833829 6.841347 9.676564 10.135759 7.144398 7.749323 7.067884 8.239522 4.317688 7.381443 6.117041 9.248031 9.435212 8.497017 3.855445 3.858997 6.492508 7.725406 1.517449 2.551910 2.554470 9.523479 10.710985 0.000000 4.960268 4.288538 5.541757 4.713359 4.070797 4.349638 5.019278 4.598996 3.844399 6.680965 6.431365 5.991193 4.351588 2.456318 4.854711 7.759775 7.048051 6.671820 6.183533 9.358134 9.037507 8.442172 1.412411 2.814888 10.837832 0.000000 6.433000 6.060419 7.138661 4.167775 4.476977 5.153766 5.582339 4.952278 3.818277 7.965132 6.652678 6.200086 4.535945 2.467572 4.368625 8.972167 8.284301 6.545147 5.746847 10.472122 10.178211 9.584907 2.831093 1.411549 11.894314 2.442469 0.000000 6.158129 5.612561 6.713229 4.774572 4.392867 5.227741 5.706770 5.314320 4.344241 7.847646 6.997686 6.677196 4.728821 2.850440 5.139135 8.885744 8.213852 7.206754 6.535382 10.488953 10.157592 9.582886 2.456244 2.447154 11.955788 1.413384 1.414646 0.000000 2.655338 4.004575 2.158619 3.323133 2.571384 2.076592 1.107720 3.426364 4.421317 3.871773 2.190136 4.175237 2.116862 4.579156 5.721661 3.999845 5.107149 5.544418 6.197769 6.321725 5.340266 6.203759 4.445182 5.509414 7.752862 5.265451 6.191334 6.085479 0.000000 4.672690 6.105304 4.456278 3.111164 3.641841 3.499374 2.180411 4.181128 5.200443 5.199961 1.105223 4.369611 2.781974 5.695469 6.144583 4.939223 6.326968 5.484576 6.281689 6.941907 5.916678 7.103136 6.124931 6.269695 8.147886 7.006662 7.135175 7.472923 2.530386 0.000000 3.627906 5.135072 3.733127 3.923399 4.516803 2.864173 2.187665 3.417682 4.740034 3.635411 1.105027 3.229798 3.516180 5.569750 5.606628 3.308651 4.708705 4.438184 5.501025 5.166253 4.203425 5.362457 5.947574 6.457064 6.378917 7.070118 7.504875 7.779725 2.520185 1.786860 0.000000 4.394830 5.609403 4.812655 2.617127 4.066750 2.864744 2.199539 2.921393 3.889676 4.754833 1.101583 2.872303 2.864614 4.712019 4.587810 4.820244 5.573946 3.803034 4.570840 6.407540 5.695324 6.338129 5.454522 5.292962 7.605450 6.537350 6.405677 6.961076 3.113346 1.786674 1.799631 0.000000 3.345763 4.298448 4.434650 4.540623 5.631027 2.681585 3.288913 2.173162 3.457934 2.828818 2.931340 1.094739 4.501460 4.757981 3.896125 3.241838 3.154802 2.172006 3.427609 4.094121 3.845612 3.772171 5.333293 5.803526 5.313515 6.700261 7.081938 7.472518 3.950390 3.989930 2.531526 2.722716 0.000000 5.887021 5.519360 7.256889 4.818183 6.266963 4.651161 5.639804 3.434176 2.168028 6.554370 6.149834 3.896824 5.499544 2.669993 1.095428 7.655631 6.325086 3.433208 2.170043 8.306115 8.454903 7.286657 3.857092 2.765165 9.483302 4.798183 3.981042 4.859304 6.560967 7.031567 6.631585 5.514969 4.991489 0.000000 2.941070 4.391315 2.640021 6.212779 5.965094 3.853176 3.844650 4.690837 6.068942 2.176147 3.803060 4.536535 5.338816 6.801193 7.036033 1.095109 3.456849 5.787590 6.931611 3.468112 2.194952 3.929317 6.646001 8.030450 4.744796 7.741106 8.957518 8.831379 3.401351 4.337478 2.920917 4.605088 3.677072 8.066263 0.000000 2.951320 2.613863 4.394433 6.804645 7.079862 3.932206 5.229821 3.694912 4.411077 2.173665 5.747452 3.529664 6.354708 5.302479 4.866389 3.456139 1.094238 4.101528 4.738238 3.469421 3.931192 2.197355 5.163423 6.673358 4.749882 6.432014 7.697585 7.598093 5.406053 6.792151 5.304324 5.899191 3.525363 5.676371 4.344891 0.000000 5.462349 5.892701 6.794363 5.799902 7.435977 4.650307 5.416802 3.459214 3.966897 4.834491 4.984328 2.175266 6.254469 5.458849 3.440242 5.398032 4.463895 1.095276 2.185588 5.246568 5.571327 4.681869 6.389968 6.211377 6.050807 7.758296 7.614405 8.300544 6.268341 5.960233 4.788246 4.303199 2.503923 4.343501 6.040351 4.486662 0.000000 6.451547 6.380551 7.921013 5.901797 7.678736 5.370459 6.312576 3.934276 3.464053 6.403592 6.287300 3.430458 6.635850 4.675650 2.173197 7.308653 5.925099 2.182002 1.095634 7.344864 7.726036 6.448479 5.819193 5.030806 8.237105 6.999829 6.363894 7.242717 7.283467 7.236419 6.468974 5.483416 4.339845 2.494292 7.904681 5.488315 2.525236 0.000000 5.007804 6.162926 5.068228 8.218109 8.356088 5.895868 6.043735 6.294473 7.679858 3.406317 5.587965 5.608563 7.579708 8.698094 8.314371 2.169791 3.933410 6.479800 7.807939 2.181596 1.096146 3.439475 8.700708 9.942027 2.754723 9.918137 11.022547 11.014888 5.813618 6.120700 4.506461 6.114011 4.587185 9.384512 2.524038 5.027189 6.305725 8.581220 0.000000 5.014082 5.051498 6.166469 8.679521 9.188564 5.951074 7.010703 5.596291 6.454670 3.404069 7.061569 4.836136 8.330710 7.587592 6.585828 3.930796 2.169574 5.037759 5.953129 2.180025 3.439442 1.095890 7.630540 8.886285 2.759367 8.935628 10.029328 10.055712 7.175863 8.053770 6.322214 7.145631 4.471909 7.436357 5.025100 2.525981 4.845026 6.430834 4.346830 0.000000 2.986981 2.181031 3.950241 4.515962 4.122311 2.790596 3.912742 3.073527 2.788779 4.580473 5.279568 4.359495 3.955885 2.181574 3.974137 5.755467 4.880719 5.191868 5.028300 7.216029 6.973155 6.279737 1.094244 3.441459 8.689468 2.175901 3.925136 3.444575 4.132360 6.076397 5.640897 5.469753 4.949209 4.332912 5.893582 4.285844 6.212500 5.966890 7.907407 6.795234 0.000000 6.208797 6.104916 7.164054 3.383328 4.778331 4.596960 5.057685 3.905163 2.701146 7.361867 5.709794 4.828264 4.269198 2.182004 2.781949 8.299281 7.574773 4.878651 3.989093 9.544514 9.341845 8.712194 3.439923 1.096909 10.860164 3.911741 2.175598 3.439838 5.964481 6.297807 6.531340 5.146388 5.794112 2.447595 8.395026 7.077217 5.870648 4.518930 10.161171 9.107950 4.348339 0.000000 6.708282 7.157446 7.536263 10.037142 10.661175 7.538792 8.272480 7.262041 8.315386 4.840964 7.913086 6.225023 9.722935 9.572361 8.396759 4.631209 4.098310 6.368113 7.520716 2.181053 3.448082 2.697339 9.737312 10.816977 1.103325 11.079331 12.038922 12.162297 8.389393 8.749267 6.969487 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4.724613 6.880441 7.016577 6.695446 4.958610 3.443272 5.783439 7.947105 7.272957 7.464920 7.065224 9.588032 9.244368 8.679309 2.169389 3.910383 11.074434 1.095519 3.437310 2.178931 5.563379 7.560003 7.578823 7.260096 7.311715 5.766572 7.895759 6.657277 8.531928 7.901325 10.116304 9.183008 2.493448 5.007239 11.362216 11.682521 11.499568 0.000000 7.480676 7.152553 8.146642 4.695316 5.141981 6.108458 6.412060 5.850328 4.686375 8.988870 7.372566 7.024801 5.242307 3.457539 5.046669 9.961775 9.307145 7.261912 6.375115 11.455478 11.155474 10.582250 3.927262 2.176166 12.859446 3.438552 1.096183 2.181922 7.057266 7.768573 8.287563 7.046007 7.924915 4.526695 9.923008 8.726058 8.297266 6.877913 11.977833 11.010849 5.021302 2.502283 12.983306 13.260450 13.584608 4.347438 0.000000 5.614283 6.207838 5.909009 0.995816 2.400692 3.836988 3.293368 4.002079 3.800870 6.923059 3.828148 4.975856 1.965634 3.411493 4.661477 7.429796 7.679470 5.668812 5.528685 9.264100 8.612879 8.826692 4.140069 3.119167 10.637914 4.540369 3.640363 4.327054 4.064854 3.942385 4.898690 3.575529 5.480643 4.994906 7.126682 7.565570 6.573559 6.364145 9.191097 9.540718 4.807250 3.114391 10.980624 10.770144 11.417000 5.398795 4.002889 0.000000 7.055705 6.468709 7.473758 5.628886 5.009319 6.217898 6.602382 6.389574 5.440035 8.801795 7.918827 7.763010 5.535518 3.946258 6.204886 9.821497 9.194367 8.301370 7.607192 11.481649 11.120570 10.578000 3.448477 3.441613 12.959323 2.181993 2.182605 1.095837 6.889650 8.312612 8.725222 7.926657 8.538086 5.857253 9.718096 8.568712 9.394751 8.281317 11.963767 11.052776 4.347950 4.346520 13.185311 13.478144 13.513113 2.514474 2.517264 5.073845 0.000000 C22H21NO4S 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 0 374.3046999999997 AuxInfo=1/0/N:25,11,28,26,27,19,18,23,24,15,12,21,22,16,17,20,7,14,10,9,8,13,6,4,5,2,3,1/E:(4,5)(8,9)(12,13)(14,15)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:49SO1O1OO1NCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s8;s1;s7;s8;s4s5s7;s9;s9;s10;s10;s12;s15s18;;s16s20;s17s20;s14;s14;s20;s23;s24;s26s27;s7;s11;s11;s11;s12;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;s26;s27;s4;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2992562 0.1163735 0.1082850 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= 23005 NPrTT= 117053 LenC2= 19641 LenP2D= 59914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.46D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 314 314 314 314 314 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1602.01659736493 -1601.18634107107 0.830256293861 -1601.89316970171 -0.706828630637 -1600.19903587899 1.694133822716 -1602.61600801543 -2.416972136437 -1602.61378844705 0.002219568376 -1602.84762061655 -0.233832169504 -1602.84363893367 0.003981682887 -1602.84682950646 -0.003190572792 -1602.85496888800 -0.008139381537 -1602.85506437732 -0.000095489325 -1602.85509709877 -0.000032721444 -1602.85486336804 0.000233730727 -1602.85487479707 -0.000011429036 -1602.85486903388 0.000005763193 -1602.85487599566 -0.000006961780 -1602.85487649230 -0.000000496640 -1602.85487652500 -0.000000032701 -1602.85487652682 -0.000000001816 -1602.85487652721 -0.000000000393 -1602.85487652726 -0.000000000051 -1602.85487652727 -0.000000000008 -1602.85487652732 -0.000000000051 -1602.85487653 23 1.595806526485e+03 -9.440687615516e+03 3.398495295873e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349852 IEndB= 349852 NGot= 402653184 MDV= 402429203 LenX= 402429203 LenY= 402319862 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= 402652360 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= 750000000 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= 2.35D-14 1.00D-09 XBig12= 7.96D+02 1.10D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 2.98D+02 3.84D+00. 147 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 1.11D+00 1.37D-01. 147 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 6.25D-04 1.74D-03. 114 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 9.69D-08 1.98D-05. 22 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 1.19D-11 2.88D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 4.80D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 727 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.544 15.816 266.543 23.687 14.142 209.808 675.100 24.760 615.056 63.635 37.395 445.638 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14153S 2018-03-16T01:57:32.000+01:00 -88.30107 -18.80754 -18.77235 -18.77031 -18.76399 -14.03888 -10.03407 -9.96586 -9.96091 -9.95703 -9.94843 -9.94310 -9.94112 -9.93546 -9.93437 -9.92924 -9.91983 -9.91931 -9.91804 -9.91415 -9.91404 -9.91273 -9.90244 -9.90192 -9.90014 -9.89707 -9.89570 -9.89059 -7.89189 -5.91197 -5.90964 -5.90930 -1.01386 -0.97858 -0.93406 -0.88751 -0.85664 -0.81520 -0.78750 -0.76679 -0.73939 -0.71572 -0.70887 -0.70680 -0.67881 -0.66627 -0.66196 -0.65055 -0.61840 -0.60434 -0.58205 -0.57248 -0.56644 -0.54907 -0.54017 -0.53024 -0.51707 -0.49902 -0.47572 -0.46485 -0.45840 -0.44809 -0.43846 -0.43525 -0.42718 -0.41726 -0.41280 -0.41136 -0.40728 -0.40635 -0.39849 -0.39684 -0.39182 -0.38916 -0.38015 -0.37513 -0.36775 -0.36441 -0.36335 -0.35912 -0.34838 -0.34345 -0.34290 -0.33399 -0.33015 -0.32973 -0.32628 -0.31788 -0.31268 -0.29713 -0.29389 -0.27577 -0.27290 -0.25938 -0.25736 -0.24903 -0.24649 -0.24620 -0.24284 -0.23604 -0.22980 -0.21969 -0.20876 -0.20034 -0.10972 -0.08259 -0.07027 -0.06408 -0.05365 -0.04096 -0.02909 -0.01803 -0.01700 -0.00323 0.01069 0.04001 0.06565 0.07012 0.08029 0.08351 0.09248 0.09987 0.10345 0.11140 0.11371 0.11787 0.12424 0.12530 0.13017 0.13175 0.13553 0.13942 0.14141 0.14267 0.14904 0.15230 0.15868 0.16015 0.16445 0.16880 0.17492 0.17653 0.18407 0.18948 0.19628 0.20278 0.20816 0.21247 0.21785 0.22658 0.22917 0.23820 0.24020 0.24342 0.24974 0.25311 0.26045 0.26540 0.26730 0.27560 0.28419 0.28718 0.29083 0.29449 0.29922 0.30715 0.31653 0.32029 0.32278 0.32786 0.33133 0.33422 0.33755 0.34375 0.34729 0.34840 0.35533 0.35800 0.36428 0.36683 0.37243 0.37517 0.37725 0.37959 0.38195 0.38796 0.38944 0.39229 0.39870 0.40197 0.40717 0.41095 0.41611 0.42365 0.42490 0.42859 0.43716 0.44326 0.45019 0.45711 0.46836 0.47453 0.47831 0.48274 0.49068 0.49762 0.50501 0.50898 0.51233 0.51685 0.52635 0.53430 0.54708 0.56593 0.58371 0.59297 0.59609 0.60057 0.60181 0.60363 0.60896 0.61406 0.61883 0.62370 0.63777 0.64411 0.64905 0.65631 0.66807 0.67951 0.68734 0.69508 0.70126 0.71695 0.72472 0.74411 0.74900 0.74997 0.76295 0.77989 0.78399 0.79690 0.79936 0.82407 0.84351 0.85439 0.86237 0.87091 0.88404 0.89585 0.90775 0.91448 0.91907 0.93296 0.93788 0.94499 0.95607 0.96067 0.96871 0.97738 0.98982 0.99277 1.00646 1.01460 1.02132 1.02964 1.05145 1.05683 1.05910 1.07730 1.09046 1.10705 1.11689 1.13260 1.13542 1.15605 1.16843 1.17611 1.19636 1.20836 1.22729 1.24133 1.25079 1.26426 1.28324 1.31438 1.33916 1.34827 1.36439 1.41825 1.44624 1.45837 1.49403 1.53290 1.56636 1.63340 1.68774 1.73249 5.08421 5.14345 5.18156 7.43980 22.27065 22.28895 22.40467 22.44037 22.51040 22.54147 22.55013 22.56517 22.57624 22.58729 22.58989 22.61679 22.63083 22.63780 22.66360 22.67999 22.68783 22.69461 22.71556 22.75514 22.78343 22.79479 31.54993 41.44314 41.45731 41.47214 41.54975 191.68781 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 S O 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 H H H H H H H H H H H H H H H H H H H H H 0.956133 -0.523335 -0.522267 -0.418238 -0.205229 -0.504387 -0.160361 0.218113 0.281997 -0.079594 -0.696929 -0.234260 0.222118 0.325576 -0.402050 -0.255953 -0.218179 -0.284913 -0.244087 0.446021 -0.358085 -0.381719 -0.393661 -0.439054 -0.798421 -0.227807 -0.243239 -0.235221 0.298000 0.233514 0.213536 0.259315 0.249978 0.258264 0.285044 0.293023 0.233741 0.232060 0.245552 0.245830 0.303483 0.249214 0.230002 0.230670 0.246234 0.230729 0.224542 0.387088 0.227208 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 S O 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 0.956133 -0.523335 -0.522267 -0.031150 -0.205229 -0.504387 0.137639 0.218113 0.281997 -0.079594 0.009436 0.015718 0.222118 0.325576 -0.143786 0.029091 0.074845 -0.051171 -0.012027 0.446021 -0.112533 -0.135889 -0.090178 -0.189840 -0.091515 0.002922 -0.018696 -0.008013 0.00000 1.87515316e+00 2.05530600e+00 1.54887012e+00 3.95544120e+02 1.58164367e+01 2.66543108e+02 2.36872602e+01 1.41415897e+01 2.09807579e+02 -11.0941 -7.0660 -4.6601 -0.0016 -0.0012 0.0016 4.3235 10.8058 30.0594 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 -7.8205 10.1424 30.0148 32.6768 41.4228 49.8369 60.2435 67.7660 76.2482 77.7262 102.6452 108.4616 123.0575 130.5033 148.9314 168.8958 200.0238 220.3250 227.6072 243.8957 252.0401 263.0266 279.5121 289.6353 307.5388 312.3195 337.8536 358.2289 384.2343 393.2247 406.5977 407.6567 427.6693 433.2494 492.6215 507.4246 520.4270 536.3089 552.0292 564.1555 576.0529 581.3793 608.8235 617.1754 621.1243 637.9564 700.4953 705.4748 709.6940 718.0392 748.0440 760.3279 773.4937 778.1156 780.0901 797.2795 816.6581 827.3654 849.4895 861.8363 880.0505 920.9204 936.3716 941.2213 960.5360 962.2396 975.6182 981.8219 982.7655 987.8782 988.6903 992.0328 993.2501 995.3369 1013.1379 1035.8469 1040.3497 1046.6859 1049.0972 1063.2978 1083.5662 1107.0711 1115.7259 1117.1853 1137.0403 1172.3072 1174.5547 1182.7417 1199.7433 1216.9251 1227.9903 1254.6549 1283.7908 1289.7857 1295.0387 1316.5445 1328.0257 1352.2349 1361.7385 1372.7089 1379.6023 1388.0275 1390.3822 1400.7647 1418.7868 1438.7620 1462.1043 1466.7662 1470.7265 1471.0448 1473.6917 1475.0481 1493.2259 1564.0032 1583.0774 1591.7709 1593.8362 1595.3240 1609.8143 1664.3843 2981.2663 2989.7633 3005.9585 3063.3786 3079.4960 3092.6355 3111.8784 3115.5162 3127.8800 3129.3413 3133.6327 3139.0354 3139.4380 3140.4886 3149.9376 3152.5760 3158.0253 3163.7794 3166.5682 3168.4418 3510.2600 1.2407 2.8508 6.7087 4.9598 6.9666 4.0097 4.6281 6.6295 4.8696 6.1846 5.7142 4.7011 5.0114 4.7655 4.9568 5.0469 5.7405 5.2779 8.7739 2.9123 1.3521 4.3732 5.1758 5.3494 4.5881 4.1515 5.0452 4.2113 4.1696 10.2317 2.8699 2.9893 4.7418 8.3166 3.5266 3.6907 3.8352 3.2440 2.9618 3.5637 2.1271 4.0586 6.8421 6.2175 6.9551 3.0414 5.3696 3.3641 1.9529 4.8984 1.7956 4.4751 4.5102 2.5680 1.7424 7.1090 3.7173 1.4055 1.2456 1.2516 1.4090 3.0942 1.3953 6.1524 1.4186 1.3078 2.0873 1.4090 1.5403 3.3449 2.0877 1.3993 2.5426 7.0469 1.3256 2.2227 2.7934 2.4091 1.5944 2.1316 1.6742 2.1131 1.7936 1.3283 1.8001 1.0539 1.0628 1.1426 1.1310 3.0200 3.1813 1.9563 2.0865 2.0828 1.2775 1.3896 1.4292 4.6431 1.3090 5.6152 5.9752 1.2453 2.8383 1.2265 2.1916 2.3093 1.9879 1.1206 2.2187 1.1169 1.0697 1.0585 2.6233 6.0472 6.0214 6.5016 6.3131 6.0840 5.8992 9.0144 1.0389 1.0364 1.0839 1.0952 1.0994 1.0999 1.0997 1.0858 1.0852 1.0877 1.0889 1.0901 1.0897 1.0922 1.0963 1.0944 1.0959 1.1016 1.1005 1.0960 1.0639 0.0000 0.0002 0.0036 0.0031 0.0070 0.0059 0.0099 0.0179 0.0167 0.0220 0.0355 0.0326 0.0447 0.0478 0.0648 0.0848 0.1353 0.1510 0.2678 0.1021 0.0506 0.1783 0.2382 0.2644 0.2557 0.2386 0.3393 0.3184 0.3627 0.9321 0.2795 0.2927 0.5110 0.9197 0.5042 0.5599 0.6120 0.5497 0.5318 0.6683 0.4159 0.8082 1.4943 1.3953 1.5809 0.7293 1.5524 0.9865 0.5795 1.4880 0.5920 1.5242 1.5899 0.9161 0.6247 2.6624 1.4607 0.5668 0.5296 0.5477 0.6429 1.5461 0.7208 3.2113 0.7711 0.7135 1.1706 0.8003 0.8765 1.9233 1.2024 0.8113 1.4779 4.1133 0.8017 1.4051 1.7813 1.5550 1.0339 1.4200 1.1582 1.5259 1.3155 0.9768 1.3712 0.8534 0.8639 0.9417 0.9591 2.6350 2.8265 1.8144 2.0261 2.0414 1.2624 1.4191 1.4851 5.0022 1.4302 6.2341 6.7005 1.4136 3.2328 1.4179 2.5992 2.8165 2.5039 1.4204 2.8276 1.4240 1.3687 1.3569 3.4463 8.7153 8.8910 9.7058 9.4488 9.1231 9.0072 14.7128 5.4401 5.4582 5.7704 6.0554 6.1425 6.1983 6.2745 6.2095 6.2556 6.2756 6.2997 6.3284 6.3281 6.3466 6.4087 6.4087 6.4396 6.4963 6.5018 6.4827 7.7241 0.0988 1.5209 0.3354 0.2669 0.3784 0.2329 0.2703 0.2292 0.1863 1.0561 1.3193 0.6459 1.9059 1.4403 0.1431 1.9845 1.7854 0.1065 7.1492 3.0441 0.5908 1.0448 3.0329 6.4433 1.7628 1.7479 4.5578 2.8253 1.5256 11.3448 0.0235 1.2263 12.3849 132.8375 14.8962 66.0540 34.2981 20.2313 40.3723 6.8255 141.3560 29.0240 3.8096 2.9787 0.3195 18.2875 6.3457 1.1609 26.3289 45.3322 60.1283 2.7008 4.5710 22.9586 17.7948 38.7877 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