Gaussian 09 GINC-KIMIK2024 CBGUSER 000259825 EM64L-G09RevD.01 20-Feb-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 388.20389999999975 0 1 AuxInfo=1/0/N:29,25,26,17,18,27,20,28,22,23,15,21,13,14,19,24,16,11,12,10,9,8,5,6,7,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,19.2,20.2,22.1,23.1,24.1,25.1/rA:49OOOOO1O1O1O1NN2NN2CCCCCCC3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s1s13;s1s9s14;s15;s4s17;s9s11;s9s10;s10s19;s2s5;s3s6;s7s12s21;s22;s23;s11s12;s4s8;s28;s13;s14;s15;s16;s17;s17;s18;s18;s20;s11;s25;s25;s25;s26;s26;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29850.inp" -scrdir="/scratch/" chk=000259825.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 000259825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 19 20 21 22 23 25 25 25 26 26 26 27 28 29 29 29 15 16 13 22 14 23 18 28 22 23 24 28 16 19 20 20 21 19 27 39 24 27 14 15 30 16 31 17 32 33 18 34 35 36 37 21 38 24 25 26 40 41 42 43 44 45 46 29 47 48 49 1.4702 1.4233 1.4442 1.3991 1.4497 1.3836 1.4545 1.3821 1.2035 1.2101 1.2014 1.2079 1.4819 1.4023 1.4441 1.3326 1.3986 1.393 1.4312 1.025 1.4589 1.296 1.5441 1.5465 1.1159 1.5558 1.1107 1.5207 1.1146 1.1169 1.5286 1.1108 1.1149 1.1079 1.1039 1.419 1.08 1.4716 1.4811 1.4805 1.1034 1.104 1.1053 1.1045 1.1039 1.1055 1.1028 1.4867 1.1026 1.1017 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 15 13 14 18 16 16 19 20 19 19 27 24 2 2 2 14 14 15 3 3 3 13 13 16 1 1 1 13 13 17 1 1 1 9 9 14 15 15 15 18 18 34 4 4 4 17 17 36 9 9 11 9 9 10 10 10 19 2 2 5 3 3 6 7 7 12 22 22 22 40 40 41 23 23 23 43 43 44 11 11 12 4 4 8 28 28 28 47 47 48 1 2 3 4 9 9 9 10 11 11 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 16 22 23 28 19 20 20 21 27 39 39 27 14 15 30 15 30 30 13 16 31 16 31 31 13 17 32 17 32 32 9 14 33 14 33 33 18 34 35 34 35 35 17 36 37 36 37 37 11 21 21 10 38 38 19 24 24 5 25 25 6 26 26 12 21 21 40 41 42 41 42 42 43 44 45 44 45 45 12 46 46 8 29 29 47 48 49 48 49 49 111.4688 118.5029 119.0024 118.2855 128.3481 126.3411 105.3023 106.8136 115.0494 122.1329 122.8161 124.6174 107.4664 105.1632 110.5777 106.1678 111.952 115.0117 104.1047 108.9873 110.0794 105.3472 113.1324 114.563 106.4264 105.7698 105.9941 113.7032 111.0172 113.2364 107.0171 107.0747 105.6075 111.284 110.7874 114.5586 111.1384 110.7581 110.0369 109.275 109.3769 106.122 109.795 101.5096 108.7623 112.512 112.6107 111.0295 130.6372 106.7769 122.5858 111.4242 120.8856 127.6776 109.6825 129.0872 121.23 120.5847 107.8622 131.5531 120.9524 108.9695 130.0747 119.3647 128.5208 112.1141 111.0944 110.9387 112.8406 106.9536 107.5124 107.222 112.8935 111.2417 110.7918 107.8139 107.0538 106.7535 124.4011 113.9893 121.6094 121.6264 108.7612 129.612 110.6661 110.9087 112.5927 106.9589 107.5606 107.9187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D122 16 16 16 15 15 15 22 22 22 13 13 23 23 23 14 14 28 28 28 18 18 19 19 19 20 20 20 16 16 20 20 16 16 19 19 21 21 20 20 27 27 39 39 19 19 39 39 27 27 24 24 2 2 2 15 15 15 30 30 30 2 2 2 14 14 14 30 30 30 3 3 3 13 13 13 31 31 31 1 1 1 13 13 13 32 32 32 15 15 15 34 34 34 35 35 35 9 9 11 11 10 10 19 19 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 8 8 8 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 28 28 28 28 28 28 15 15 15 16 16 16 13 13 13 22 22 14 14 14 23 23 18 18 18 28 28 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 19 19 19 19 27 27 27 27 24 24 27 27 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 13 17 32 9 14 33 14 15 30 5 25 13 16 31 6 26 17 36 37 8 29 1 14 33 1 14 33 11 21 11 21 10 38 10 38 9 38 19 24 9 21 9 21 12 46 12 46 7 21 11 46 3 16 31 3 16 31 3 16 31 1 17 32 1 17 32 1 17 32 1 9 33 1 9 33 1 9 33 18 34 35 18 34 35 18 34 35 4 36 37 4 36 37 4 36 37 10 24 10 24 7 12 7 12 40 41 42 40 41 42 43 44 45 43 44 45 47 48 49 47 48 49 -16.0795 -137.3282 102.1804 -99.4623 19.9521 142.4477 -106.278 140.9097 16.1838 1.0196 -179.0666 -160.4913 87.481 -38.9488 -5.8706 174.7301 72.6809 -168.073 -50.9478 -2.7812 177.4447 -179.8841 63.4513 -65.23 1.3352 -115.3294 115.9894 1.2654 -178.826 -179.7529 0.1558 178.9452 -2.2497 -0.0634 178.7417 -0.0583 -178.7627 0.1594 179.9832 179.6001 -0.2961 0.0471 -179.8491 0.5172 -179.6631 -179.9332 -0.1135 179.6387 -0.14 -0.2993 179.8941 139.0872 -106.2776 19.5962 -108.7817 5.8535 131.7273 17.4802 132.1154 -102.0108 119.0904 -124.8772 4.1923 5.3655 121.3978 -109.5327 -119.0204 -2.9881 126.0814 95.718 -147.6526 -21.0131 -15.4855 101.1439 -132.2166 -140.4703 -23.8409 102.7986 -63.3892 58.2812 175.3027 -179.8062 -58.1358 58.8856 52.2587 173.9291 -69.0494 173.9153 61.6603 -64.7388 51.3836 -60.8714 172.7295 -64.3908 -176.6458 56.9552 -0.1993 179.9607 179.7185 -0.1216 0.7785 -179.468 -179.4156 0.338 -125.9473 115.2206 -5.1205 53.9535 -64.8786 174.7804 5.6723 127.0339 -114.3848 -173.6546 -52.2929 66.2883 -117.7699 123.6868 2.6425 62.4798 -56.0635 -177.1078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 294 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= 119010 LenC2= 18523 LenP2D= 55965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.70D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00027 0.00037 0.00174 0.00306 0.00486 0.00582 0.00660 0.00757 0.00798 0.00975 0.01133 0.01269 0.01514 0.01570 0.01672 0.01774 0.02155 0.02255 0.02394 0.02591 0.03174 0.03371 0.03427 0.03741 0.04030 0.04050 0.04223 0.04392 0.04552 0.04842 0.04909 0.05052 0.05171 0.05504 0.05550 0.05730 0.05923 0.06149 0.06272 0.06752 0.07003 0.07497 0.07571 0.07595 0.07648 0.07776 0.08086 0.08146 0.08742 0.10061 0.11336 0.11543 0.11982 0.13653 0.13793 0.14984 0.15653 0.15777 0.15941 0.15975 0.16008 0.16032 0.16049 0.16183 0.16352 0.16551 0.16699 0.16758 0.17403 0.18373 0.18438 0.20595 0.21834 0.22512 0.22866 0.23760 0.24101 0.24407 0.24633 0.24966 0.25005 0.25018 0.25058 0.25103 0.25753 0.25875 0.26098 0.26995 0.27447 0.28203 0.29596 0.29846 0.30132 0.31947 0.32019 0.32109 0.32172 0.32437 0.32596 0.32634 0.32767 0.32860 0.33172 0.33178 0.33241 0.33269 0.33381 0.33386 0.33451 0.33463 0.33712 0.33851 0.34018 0.34124 0.34473 0.34679 0.35137 0.35316 0.36022 0.36508 0.37447 0.38662 0.39111 0.39375 0.39795 0.40780 0.42323 0.43937 0.45182 0.45678 0.46611 0.48381 0.49696 0.56291 0.65033 0.79490 0.92757 1.00985 1.01415 1.02293 RFO step: Lambda=-3.74529093D-08. 1 2 0.00110425 0.00000097 0.00000082 0.00000015 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 A86 A87 A88 A89 A90 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 D122 2.85272 2.73686 2.80243 2.68012 2.80962 2.64344 2.81495 2.65368 2.36086 2.37172 2.37621 2.36580 2.79972 2.63143 2.68076 2.52746 2.66747 2.61438 2.65472 1.95441 2.76145 2.48499 2.91753 2.91063 2.08363 2.93768 2.08057 2.90121 2.08809 2.08856 2.90451 2.08796 2.09049 2.07844 2.08930 2.66455 2.05032 2.78258 2.84553 2.84300 2.07669 2.08552 2.08746 2.07977 2.07860 2.08964 2.07298 2.85631 2.08887 2.07838 2.08169 1.93292 2.02815 2.01956 2.02624 2.20372 2.23562 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2.20373 2.23564 1.84380 1.84317 2.00705 2.14836 2.12664 2.12864 1.90673 1.85583 1.92382 1.83363 1.93843 2.00063 1.86353 1.92933 1.90425 1.81233 1.96707 1.98267 1.84006 1.90217 1.85851 1.99301 1.91801 1.94428 1.92596 1.85748 1.88647 1.93161 1.90240 1.95916 1.94193 1.91800 1.89432 1.91452 1.90287 1.89133 1.92787 1.82173 1.90146 1.94468 1.93607 1.92853 2.26200 1.86966 2.15152 1.95897 2.11662 2.20748 1.90915 2.27308 2.10094 2.12273 1.92369 2.23673 2.13105 1.94963 2.20233 2.10404 2.20003 1.97911 1.91664 1.92545 1.92089 1.91781 1.91511 1.86741 1.93880 1.91774 1.90354 1.93332 1.88113 1.88801 2.19887 1.99649 2.08782 2.14376 1.92825 2.21094 1.90940 1.91671 1.93496 1.89494 1.87679 1.93012 0.08606 -2.06054 2.12339 -1.86142 0.23516 2.34299 -1.34626 2.96650 0.78829 0.00746 3.14094 -2.92306 1.39984 -0.79244 -0.07817 3.04418 1.43610 -2.75494 -0.69466 -0.02943 3.08977 -3.03833 1.19347 -0.96927 0.09780 -1.95358 2.16686 -0.00005 3.14129 -3.13718 0.00416 3.14110 -0.01528 -0.00506 3.12174 0.00372 -3.12215 -0.00095 -3.13713 3.13380 -0.00751 -0.05832 3.08356 0.00722 -3.13407 -3.08453 0.05735 3.11524 -0.02173 0.00836 -3.13355 2.76434 -1.47939 0.67377 -1.53394 0.50552 2.65868 0.63858 2.67804 -1.45198 1.64825 -2.54749 -0.34820 -0.37211 1.71534 -2.36855 -2.50478 -0.41734 1.78196 1.53373 -2.65653 -0.52672 -0.45918 1.63374 -2.51963 -2.60210 -0.50917 1.62063 -1.01989 1.10408 -3.11365 -3.07204 -0.94807 1.11739 1.02567 -3.13355 -1.06809 3.07734 1.06087 -1.09558 0.95135 -1.06512 3.06162 -1.11716 -3.13362 0.99311 -0.00212 3.13468 3.13924 -0.00715 0.01989 -3.12663 -3.11578 0.02088 3.12198 1.00560 -1.05111 -0.02841 -2.14478 2.08168 0.54767 2.69315 -1.52326 -2.61412 -0.46863 1.59814 -1.38564 2.81941 0.68128 1.73249 -0.34565 -2.48378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.006802 0.001104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.347053e-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 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 19 20 21 22 23 25 25 25 26 26 26 27 28 29 29 29 15 16 13 22 14 23 18 28 22 23 24 28 16 19 20 20 21 19 27 39 24 27 14 15 30 16 31 17 32 33 18 34 35 36 37 21 38 24 25 26 40 41 42 43 44 45 46 29 47 48 49 1.5096 1.4483 1.483 1.4183 1.4868 1.3988 1.4896 1.4043 1.2493 1.2551 1.2574 1.2519 1.4815 1.3925 1.4186 1.3375 1.4116 1.3835 1.4048 1.0342 1.4613 1.315 1.5439 1.5402 1.1026 1.5546 1.101 1.5353 1.105 1.1052 1.537 1.1049 1.1062 1.0999 1.1056 1.41 1.085 1.4725 1.5058 1.5045 1.0989 1.1036 1.1046 1.1006 1.0999 1.1058 1.097 1.5115 1.1054 1.0998 1.1016 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 15 13 14 18 16 16 19 20 19 19 27 24 2 2 2 14 14 15 3 3 3 13 13 16 1 1 1 13 13 17 1 1 1 9 9 14 15 15 15 18 18 34 4 4 4 17 17 36 9 9 11 9 9 10 10 10 19 2 2 5 3 3 6 7 7 12 22 22 22 40 40 41 23 23 23 43 43 44 11 11 12 4 4 8 28 28 28 47 47 48 1 2 3 4 9 9 9 10 11 11 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 16 22 23 28 19 20 20 21 27 39 39 27 14 15 30 15 30 30 13 16 31 16 31 31 13 17 32 17 32 32 9 14 33 14 33 33 18 34 35 34 35 35 17 36 37 36 37 37 11 21 21 10 38 38 19 24 24 5 25 25 6 26 26 12 21 21 40 41 42 41 42 42 43 44 45 44 45 45 12 46 46 8 29 29 47 48 49 48 49 49 110.7481 116.2044 115.7125 116.095 126.2641 128.0917 105.6432 105.6058 114.9947 123.0958 121.8462 121.9635 109.2511 106.3348 110.2237 105.0583 111.0587 114.6303 106.7686 110.5447 109.1078 103.8382 112.7067 113.5965 105.4258 108.9887 106.4797 114.1912 109.8995 111.3972 110.3473 106.4279 108.0926 110.6708 108.9967 112.2507 111.2659 109.8982 108.5319 109.6955 109.0262 108.3616 110.4528 104.3849 108.948 111.4218 110.9258 110.4965 129.6029 107.1227 123.2743 112.2405 121.2766 126.4768 109.387 130.2364 120.3759 121.627 110.2277 128.1433 122.0979 111.7042 126.1877 120.5517 126.0552 113.3925 109.8104 110.3277 110.0556 109.8894 109.7199 106.9963 111.0784 109.8757 109.075 110.7641 107.7754 108.1879 125.9861 114.3891 119.6248 122.8291 110.4796 126.6768 109.3897 109.8226 110.8716 108.5684 107.5209 110.6028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D121 16 16 16 15 15 15 22 22 22 13 13 23 23 23 14 14 28 28 28 18 18 19 19 19 20 20 20 16 16 20 20 16 16 19 19 21 21 20 20 27 27 39 39 19 19 39 39 27 27 24 24 2 2 2 15 15 15 30 30 30 2 2 2 14 14 14 30 30 30 3 3 3 13 13 13 31 31 31 1 1 1 13 13 13 32 32 32 15 15 15 34 34 34 35 35 35 9 9 11 11 10 10 19 19 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 8 8 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 28 28 28 28 28 15 15 15 16 16 16 13 13 13 22 22 14 14 14 23 23 18 18 18 28 28 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 19 19 19 19 27 27 27 27 24 24 27 27 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 13 17 32 9 14 33 14 15 30 5 25 13 16 31 6 26 17 36 37 8 29 1 14 33 1 14 33 11 21 11 21 10 38 10 38 9 38 19 24 9 21 9 21 12 46 12 46 7 21 11 46 3 16 31 3 16 31 3 16 31 1 17 32 1 17 32 1 17 32 1 9 33 1 9 33 1 9 33 18 34 35 18 34 35 18 34 35 4 36 37 4 36 37 4 36 37 10 24 10 24 7 12 7 12 40 41 42 40 41 42 43 44 45 43 44 45 47 48 49 47 48 4.9443 -118.0469 121.678 -106.6601 13.4628 134.2359 -77.1486 169.9516 45.1459 0.4339 179.9638 -167.5023 80.1828 -45.4256 -4.4843 174.4201 82.3294 -157.7981 -39.748 -1.6978 177.0023 -174.0152 68.4492 -55.4623 5.562 -111.9736 124.1149 -0.1156 179.9097 -179.7701 0.2552 180.0492 -0.7899 -0.3048 178.8561 0.2188 -178.8893 -0.0494 -179.7377 179.6018 -0.427 -3.2467 176.7244 0.4017 -179.5666 -176.7891 3.2426 178.5175 -1.218 0.4749 -179.5583 158.3824 -84.7645 38.6007 -87.8855 28.9676 152.3328 36.5905 153.4436 -83.1913 94.4326 -145.964 -19.9512 -21.3301 98.2732 -135.7139 -143.5179 -23.9145 102.0984 87.8769 -152.2095 -30.1865 -26.3048 93.6087 -144.3682 -149.0857 -29.1722 92.8508 -58.4164 63.2843 -178.3778 -175.9949 -54.2941 64.0438 58.7801 -179.5191 -61.1812 176.34 60.7998 -62.7538 54.5214 -61.0188 175.4276 -63.9919 -179.5321 56.9143 -0.1358 179.5884 179.8875 -0.3883 1.103 -179.1788 -178.5562 1.162 178.8524 57.5824 -60.2632 -1.6566 -122.9266 119.2278 31.5613 154.4733 -87.0894 -149.5887 -26.6767 91.7606 -79.4092 161.5316 39.0 99.2288 -19.8304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 388.20389999999975 AuxInfo=1/0/N:29,25,26,17,18,27,20,28,22,23,15,21,13,14,19,24,16,11,12,10,9,8,5,6,7,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,19.2,20.2,22.1,23.1,24.1,25.1/rA:49OOOOO1O1O1O1NN2NN2CCCCCCC3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s1s13;s1s9s14;s15;s4s17;s9s11;s9s10;s10s19;s2s5;s3s6;s7s12s21;s22;s23;s11s12;s4s8;s28;s13;s14;s15;s16;s17;s17;s18;s18;s20;s11;s25;s25;s25;s26;s26;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.364374 0.000000 3.175172 3.497934 0.000000 4.145744 5.910658 6.067688 0.000000 5.122265 2.262536 3.934991 6.890246 0.000000 4.564201 4.874599 2.258581 8.079007 5.378773 0.000000 6.905517 7.042961 7.877278 10.725310 8.871307 7.041042 0.000000 5.263464 5.705204 6.809859 2.262793 6.279890 8.977359 11.426885 0.000000 2.335837 3.637318 3.683076 6.432446 5.597643 3.890868 4.675219 7.369014 0.000000 4.078014 4.854564 5.919201 7.659109 7.016528 5.924826 3.105073 8.419891 2.295014 0.000000 4.573365 4.977757 4.191561 8.705016 6.359900 2.931108 4.130710 9.611582 2.539937 3.629693 0.000000 6.463360 6.550375 6.544860 10.575186 8.045773 5.218797 2.300148 11.382510 4.143292 3.790107 2.413286 0.000000 2.416447 1.444225 2.361602 5.006281 2.710699 4.172003 7.502402 5.205646 3.343720 5.094221 4.832408 6.789453 0.000000 2.397177 2.410159 1.449732 5.901274 3.596175 2.721233 6.706348 6.518059 2.507988 4.613847 3.475275 5.650055 1.544143 0.000000 1.470221 2.376119 3.308757 3.787881 4.027887 5.098394 7.531880 4.281991 3.202119 4.709140 5.334183 7.167837 1.546518 2.471033 0.000000 1.423285 3.319115 2.447402 5.486500 4.978893 3.280267 6.120924 6.527238 1.481858 3.716870 3.230706 5.310479 2.465039 1.555765 2.391445 0.000000 2.385270 3.539945 3.952961 2.440903 4.617864 6.019167 8.986162 3.033704 4.564102 6.072929 6.677175 8.615953 2.568130 3.603755 1.520749 3.539501 0.000000 2.887222 4.724755 5.226630 1.454495 6.046575 7.132739 9.302766 2.717072 5.089015 6.235871 7.445608 9.216344 3.915569 4.787348 2.515125 4.283744 1.528586 0.000000 3.703940 4.380440 4.287322 7.827012 6.158860 3.737543 3.656777 8.715212 1.402267 2.303628 1.393035 2.760011 4.313992 3.223722 4.489743 2.596294 5.894262 6.488446 0.000000 2.761372 4.027019 4.929204 6.375901 6.225703 5.329458 4.349726 7.218729 1.444052 1.332645 3.638906 4.564854 4.015845 3.649760 3.455937 2.611002 4.775772 4.958822 2.262842 0.000000 4.524571 5.042830 5.617652 8.465710 6.989178 5.126971 2.410600 9.268100 2.264682 1.398605 2.466471 2.431139 5.252797 4.422572 5.229487 3.716665 6.666784 7.062713 1.419046 2.193241 0.000000 4.685810 1.399050 4.133921 6.793615 1.203471 5.437812 7.914545 6.221731 4.910677 6.049207 5.840641 7.318765 2.443675 3.365813 3.594530 4.562894 4.472479 5.762375 5.458357 5.350593 6.112296 0.000000 4.249049 4.600444 1.383649 7.304557 4.852531 1.210110 7.941991 8.162675 4.226348 6.433919 3.916847 6.278719 3.654882 2.441584 4.616872 3.220566 5.296509 6.499069 4.443441 5.622823 5.851265 5.107123 0.000000 5.972551 6.190784 6.727694 9.937250 7.975283 5.843639 1.201374 10.700717 3.668278 2.591723 2.933485 1.458917 6.527594 5.613333 6.648400 5.061114 8.107728 8.532293 2.518863 3.633289 1.471588 7.095770 6.748917 0.000000 5.646927 2.328548 5.449649 7.788407 2.450843 6.460096 7.663681 7.026888 5.501561 6.110771 6.327024 7.356313 3.693287 4.492864 4.592417 5.513711 5.572730 6.680613 5.867969 5.676996 6.217697 1.481094 6.325530 7.023324 0.000000 5.278500 5.676729 2.331979 7.680284 5.483685 2.441923 9.393606 8.549510 5.621091 7.868153 5.320114 7.654636 4.619348 3.700940 5.556876 4.470937 5.903216 7.124350 5.899674 6.991957 7.313647 6.003758 1.480493 8.196157 7.324095 0.000000 5.933357 6.074724 5.530885 10.078037 7.382262 3.996068 3.495613 10.939282 3.748903 4.147179 1.431235 1.295988 6.128584 4.829704 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1.537000 0.000000 3.745197 4.047831 4.349321 7.971985 4.930916 3.681588 3.680295 9.021298 1.392491 2.302614 1.383469 2.768590 4.210511 3.212717 4.645800 2.564105 5.947335 6.678631 0.000000 2.872953 3.404781 4.953806 6.999107 5.214685 5.242672 4.368414 7.769909 1.418597 1.337472 3.601911 4.575907 3.839790 3.608183 3.694936 2.607796 5.124239 5.552682 2.239811 0.000000 4.605435 4.593686 5.666212 8.878299 5.615234 5.064339 2.434918 9.769364 2.254625 1.411564 2.458181 2.451972 5.117305 4.401659 5.460476 3.696750 6.878280 7.495808 1.410019 2.190232 0.000000 4.466543 1.418258 4.229997 7.369856 1.249312 5.285646 6.677564 7.288975 4.052412 4.879171 5.007365 6.270140 2.463365 3.126346 3.737899 4.100317 4.904923 6.195316 4.491072 4.331877 4.962022 0.000000 4.134467 4.829424 1.398847 6.404516 4.661690 1.255059 7.967815 7.742051 4.220723 6.426366 3.904363 6.269109 3.722710 2.443759 4.418430 3.169760 4.673025 5.780442 4.445141 5.587853 5.843086 5.158819 0.000000 6.041561 5.799563 6.758236 10.316434 6.446974 5.766146 1.257434 11.219536 3.652780 2.616463 2.915875 1.461298 6.392633 5.580067 6.877986 5.024342 8.289833 8.951064 2.501221 3.637426 1.472476 5.904437 6.723837 0.000000 5.426611 2.399091 5.659241 8.475360 2.480315 6.487918 6.289732 8.203143 4.679515 4.784263 5.630853 6.350044 3.775471 4.425363 4.795779 5.115363 6.075382 7.213921 4.959535 4.567014 5.010785 1.505790 6.525466 5.774969 0.000000 5.255670 6.045420 2.403478 6.601608 5.664048 2.463379 9.423963 8.012173 5.678993 7.912198 5.302604 7.619696 4.803421 3.773169 5.399108 4.514852 5.260112 6.306837 5.928779 7.028457 7.332424 6.325808 1.504453 8.173418 7.760173 0.000000 5.899135 5.886641 5.532664 9.954281 5.962604 3.904651 3.557185 11.111308 3.702823 4.143666 1.404818 1.315001 6.018631 4.773463 6.741913 4.535916 7.925435 8.775840 2.351576 4.521888 2.752291 5.874947 5.061371 2.428814 6.259417 6.360832 0.000000 5.320240 6.670955 6.247441 1.404266 8.009703 8.380942 12.241583 1.251929 7.696513 9.251757 9.635721 11.769292 5.681676 6.536609 4.573821 6.523104 3.189391 2.455831 9.016136 7.927533 9.871764 7.781210 7.389353 11.320951 8.824970 7.516014 11.033637 0.000000 6.620208 8.083361 7.240535 2.396209 9.261900 9.312732 13.611222 2.472340 9.005663 10.652082 10.816077 13.026530 7.003355 7.741330 5.969254 7.753484 4.505572 3.778523 10.292721 9.319560 11.216227 9.142764 8.251279 12.653374 10.245888 8.132663 12.220780 1.511493 0.000000 3.351710 2.132011 2.519008 5.101449 2.538183 4.544610 8.303856 5.270042 4.273747 5.982210 5.515282 7.506678 1.102610 2.196065 2.236883 3.385356 2.703806 4.211122 5.150820 4.932084 6.101955 2.652293 3.827465 7.305663 4.073384 4.641686 6.748412 5.530439 6.760088 0.000000 3.337056 2.609615 2.120000 6.752509 2.650538 2.531563 6.134610 7.541586 2.615092 4.458314 2.875032 4.922683 2.215415 1.100988 3.395871 2.235854 4.420719 5.669069 2.863100 3.751317 4.017426 2.789433 2.617793 5.001355 4.000625 4.017846 4.054768 7.583997 8.791504 2.726928 0.000000 2.108605 2.402065 4.166394 4.192010 4.531892 5.918439 7.790816 4.324479 3.689337 4.827054 5.955738 7.667381 2.179877 3.300078 1.104970 3.149866 2.194489 2.794942 5.003014 3.598568 5.560101 3.778804 5.459701 6.991705 4.543193 6.487859 7.220118 4.725301 6.209387 2.857508 4.092183 0.000000 2.076830 4.178003 2.597457 5.598037 5.293624 2.754288 6.443722 7.110106 2.117196 4.308100 3.108773 5.343953 3.357494 2.222457 3.252310 1.105221 3.970574 4.557023 2.850333 3.320630 4.088812 5.094809 2.852850 5.290025 6.147968 4.090409 4.473519 6.800903 7.894228 4.163864 2.827238 4.062674 0.000000 2.748745 4.187121 2.703672 2.692431 5.232366 4.849188 9.459872 3.891848 4.802079 6.805164 6.310346 8.584946 2.795303 3.159559 2.175432 3.415254 1.104903 2.174365 5.940318 5.513235 7.037703 5.210829 3.879782 8.389071 6.528060 4.274784 7.706520 3.554004 4.617788 2.773420 4.213529 3.103567 3.655055 0.000000 3.433089 3.860721 3.929276 2.758456 5.060820 6.194331 9.927400 2.700343 5.474097 7.115549 7.287686 9.370530 2.850358 3.953479 2.158787 4.357619 1.106238 2.166730 6.703263 5.840968 7.588109 4.868316 5.276531 8.978915 6.012339 5.751977 8.645399 2.950870 4.274476 2.610846 4.893410 2.522355 4.941864 1.792943 0.000000 2.601589 5.201152 4.617057 2.059778 6.969114 6.247835 9.436744 3.770542 4.942099 6.499475 6.963762 8.991762 4.230930 4.563319 2.809566 3.881907 2.192466 1.099863 6.256878 5.187820 7.074766 6.542349 5.607720 8.513520 7.543679 6.194925 8.330373 3.298535 4.426945 4.703815 5.640383 3.161752 4.003174 2.537605 3.093619 0.000000 3.358781 4.960191 5.429833 2.123877 6.843204 7.354779 9.953014 2.478367 5.639851 6.875541 7.893323 9.783983 4.277880 5.161159 2.820326 4.766069 2.190569 1.105609 7.025375 5.586519 7.668498 6.283655 6.656079 9.140146 7.118617 7.287677 9.240186 2.595887 4.025045 4.604599 6.181072 2.627588 5.237350 3.098366 2.497327 1.812084 0.000000 2.600724 3.386115 5.209547 6.361174 5.505912 5.889483 5.290187 6.996482 2.188097 2.165966 4.596124 5.657539 3.792264 3.921975 3.281546 2.905745 4.649646 4.884547 3.271311 1.084982 3.249817 4.528627 6.038123 4.668246 4.756318 7.400873 5.588448 7.216256 8.637262 4.868423 4.293558 2.941227 3.682714 5.217643 5.330384 4.572774 4.757994 0.000000 4.416292 4.839982 3.493608 8.128668 4.957450 1.846868 5.203252 9.405049 2.843892 4.433433 1.034229 3.344628 4.497044 3.032452 5.206924 2.971264 6.163421 7.087399 2.132180 4.148944 3.404126 5.049414 2.954681 3.948606 5.912792 4.301973 2.139244 9.219879 10.318381 5.134191 2.520004 5.923246 2.745121 5.777806 6.907783 6.684067 7.708694 5.030182 0.000000 6.407234 3.346855 6.254653 9.390340 2.650501 6.924997 6.655837 9.059128 5.533952 5.598965 6.108228 6.637441 4.595420 5.133387 5.757282 5.973491 6.966116 8.183399 5.619788 5.516239 5.650143 2.143990 7.003708 6.200418 1.098934 8.172741 6.572075 9.696010 11.080383 4.727195 4.549415 5.575778 6.953920 7.340387 6.835800 8.541490 8.124173 5.797581 6.372079 0.000000 5.621997 2.650957 6.220676 8.316923 3.197116 7.306313 6.948844 7.783961 5.211661 5.182189 6.505282 7.242529 4.060440 5.001239 4.831130 5.587404 6.040952 7.065675 5.690679 4.884467 5.665269 2.154053 7.232317 6.522366 1.103609 8.427703 7.200862 8.531276 9.974709 4.319186 4.777796 4.355577 6.671354 6.651474 5.860473 7.490020 6.812968 4.837710 6.791805 1.803000 0.000000 5.284286 2.668016 5.847187 8.738852 3.176987 6.395261 5.238680 8.658002 4.142429 3.853116 5.070557 5.517233 4.071097 4.475220 4.945654 4.877337 6.366431 7.385964 4.280773 3.864435 4.099103 2.151383 6.612004 4.804710 1.104634 7.962469 5.590972 9.216884 10.668216 4.613518 3.998495 4.666012 5.879441 6.822018 6.475473 7.568052 7.282809 4.180612 5.525549 1.801965 1.775068 0.000000 5.088791 6.144922 2.512754 5.736741 5.996502 3.294123 10.056924 7.200392 5.973871 8.255133 6.010526 8.396368 4.765360 3.987167 5.123074 4.644632 4.687136 5.632150 6.448506 7.240357 7.842049 6.585235 2.159996 8.816322 8.061182 1.100564 7.176229 6.616836 7.129087 4.526345 4.485025 6.221810 4.242096 3.621555 5.147891 5.577393 6.659498 7.458535 5.057221 8.554283 8.608272 8.322241 0.000000 5.901873 6.937803 3.305310 7.296724 6.586083 2.661767 9.636197 8.884728 6.148021 8.340410 5.465675 7.694860 5.736513 4.561202 6.252620 5.075476 6.133777 7.044302 6.248055 7.535175 7.650147 7.226045 2.144405 8.379363 8.614090 1.099947 6.398576 8.296050 8.830995 5.676019 4.734767 7.343523 4.451003 5.131265 6.714207 6.797998 8.057960 7.978941 4.438897 9.015608 9.331028 8.726286 1.810930 0.000000 5.971377 6.240106 2.884925 7.233610 5.448911 2.996498 9.838338 8.407460 6.292868 8.461219 5.776885 7.989946 5.084808 4.191349 5.903232 5.205580 5.776057 6.965026 6.465719 7.627646 7.837467 6.294586 2.138577 8.604526 7.730162 1.105791 6.736021 8.003354 8.602228 4.729344 4.256978 6.955757 4.942183 4.832290 6.091519 6.988795 7.901105 8.023557 4.788465 8.009342 8.427949 8.041908 1.782437 1.786606 0.000000 6.632405 6.629473 5.807026 10.513284 6.408537 3.866116 4.448612 11.746078 4.598297 5.234864 2.109399 2.087754 6.633451 5.288478 7.443259 5.213531 8.517988 9.424859 3.322797 5.544198 3.848472 6.512718 5.094513 3.425186 6.990319 6.226746 1.096976 11.606554 12.723023 7.250093 4.524148 8.021056 5.015071 8.176405 9.225425 8.980693 9.975396 6.592557 2.407100 7.197504 7.985792 6.416329 7.143937 6.128244 6.525975 0.000000 7.058137 8.766849 7.998734 2.815929 10.113859 9.983707 14.010272 3.054235 9.462430 11.006341 11.357659 13.520387 7.733237 8.432721 6.560313 8.266588 5.172611 4.165592 10.774495 9.685978 11.639899 9.907813 8.980448 13.089161 10.953727 8.904661 12.757645 2.148455 1.105385 7.604813 9.509363 6.721537 8.359081 5.348461 5.071528 4.646938 4.291667 8.946227 10.904104 11.838648 10.648937 11.304485 7.903566 9.536057 9.457045 13.294406 0.000000 7.393778 8.510043 7.844292 3.320754 9.550470 10.000991 14.328982 2.655711 9.749219 11.368879 11.553838 13.759724 7.490957 8.349545 6.572758 8.508141 5.123469 4.582637 11.033266 10.044397 11.946841 9.474424 8.894675 13.381420 10.548917 8.725800 12.954629 2.149814 1.099831 7.121454 9.358731 6.751276 8.725438 5.276651 4.671776 5.356124 4.712581 9.349407 11.047961 11.328247 10.217947 11.062740 7.721945 9.480134 9.081297 13.450334 1.790467 0.000000 6.633096 8.242380 6.889391 2.534319 9.266187 8.861756 13.641661 3.276601 8.973129 10.779550 10.588572 12.877217 7.026714 7.579508 6.093629 7.631472 4.576432 3.997111 10.194497 9.442508 11.217642 9.263229 7.765146 12.621220 10.471384 7.483366 11.988644 2.164373 1.101580 6.748929 8.622009 6.516701 7.643580 4.421776 4.466555 4.505892 4.509001 8.860165 10.006921 11.276664 10.311214 10.885055 6.433811 8.111185 7.964333 12.408894 1.780034 1.809908 0.000000 0.2579323 0.0870368 0.0819722 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= 306 309 309 309 310 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 119010 LenC2= 18600 LenP2D= 56370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.74D-03 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= 301 301 302 303 304 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1478.16541254025 -1477.09738858260 1.068023957651 -1478.07842989895 -0.981041316352 -1475.94594528133 2.132484617626 -1478.73879513704 -2.792849855714 -1478.74244756613 -0.003652429085 -1478.78485149164 -0.042403925513 -1478.78655295912 -0.001701467481 -1478.78663336211 -0.000080402988 -1478.78666366206 -0.000030299955 -1478.78667689813 -0.000013236064 -1478.78668277932 -0.000005881197 -1478.78678724133 -0.000104462002 -1478.78678810887 -0.000000867543 -1478.78678521488 0.000002893985 -1478.78679227856 -0.000007063674 -1478.78679248236 -0.000000203803 -1478.78679249589 -0.000000013526 -1478.78679249617 -0.000000000278 -1478.78679249620 -0.000000000033 -1478.78679249625 -0.000000000052 -1478.78679250 21 1.473563012175e+03 -9.206450490498e+03 3.380160550790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 939524096 MDV= 939300659 LenX= 939300659 LenY= 939191318 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. 3.17391905e+00 2.38885003e+00 -3.45039191e+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 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003671155 -0.008856851 -0.012619889 -0.004514672 -0.011759906 0.015222704 0.016799701 0.007081126 -0.009245496 0.001161306 -0.013332945 -0.018830923 0.022382224 0.056419103 -0.037188469 -0.065667827 -0.012455504 0.015192540 -0.027473091 -0.043935316 0.064415860 0.009104026 0.036327577 0.059265541 -0.011493826 -0.002952414 0.008843013 0.005584423 -0.004721865 0.004330681 -0.002480478 -0.007608562 0.006880047 -0.012818205 0.001086094 0.003284831 -0.000911099 -0.006098492 0.003417196 0.001243490 -0.000954341 -0.003327167 0.007250912 0.000375172 -0.002798196 -0.010515938 -0.008970752 0.002899734 0.008582029 0.008033414 0.004395991 -0.006502625 -0.005395046 -0.003388960 -0.001722815 -0.000915295 0.001707217 -0.009681445 0.010778895 -0.009596833 0.001188132 0.003233251 -0.005682796 -0.018050261 -0.042960943 0.027827769 0.052236611 0.005140970 -0.010983991 0.028281222 0.039934441 -0.059268098 -0.005523931 0.003640454 0.024343220 0.004249102 0.012523263 -0.021251108 0.018568761 0.005626783 -0.013430209 -0.005290452 -0.027713803 -0.044776485 0.017428544 -0.002571429 -0.012807733 -0.005511590 -0.006359358 0.001498632 0.003726763 -0.004565726 -0.000711468 0.004058794 0.008004312 -0.002336782 -0.003539790 0.006276923 0.006602771 -0.003751318 -0.002203391 0.002737368 -0.004279869 -0.004941850 0.000486003 -0.002764274 0.004553715 0.006906606 -0.002619388 0.001150463 0.002861496 0.002514691 -0.002098584 0.000409272 -0.000443938 0.006165568 -0.002729093 0.001313479 0.002415748 -0.001368668 0.001205546 0.002197639 -0.001296692 0.002037814 0.001715051 -0.005218851 -0.003393982 -0.002200000 0.004147952 -0.002706847 -0.000136514 0.001154311 -0.002291591 -0.000772323 0.000968451 0.002067681 -0.002158962 0.001750240 0.001002145 0.000701611 0.002514359 0.000993087 0.002303370 0.001776727 -0.002702389 0.000955227 0.003017373 0.065667827 0.016919752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1478.81805134633 -1478.81825645388 -0.000205107546 -1478.81861333711 -0.000356883233 -1478.81860706475 0.000006272360 -1478.81861710086 -0.000010036111 -1478.81861802159 -0.000000920731 -1478.81861819294 -0.000000171349 -1478.81861819715 -0.000000004213 -1478.81861819816 -0.000000001008 -1478.81861819815 0.000000000009 -1478.81861819824 -0.000000000090 -1478.81861820 11 1.472409613945e+03 -9.235102634137e+03 3.395036630398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 939524096 MDV= 939300659 LenX= 939300659 LenY= 939191318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85930 0.94515 0.93095 0.96201 1.13844 1.30597 0.19771 0.37334 0.43115 1.13243 0.85922 0.95036 0.92173 1.22196 1.13975 1.04722 0.42168 0.29986 0.27211 1.13242 0.85922 0.95222 0.91052 1.17629 1.23550 1.00147 0.34913 0.44217 0.19698 1.13243 0.85927 0.95376 0.89213 0.99945 1.23732 1.17289 0.17106 0.44949 0.38325 1.13254 0.85914 0.97700 0.86189 1.05206 1.12622 1.19713 0.38784 0.30632 0.33496 1.13245 0.85927 0.96561 0.86562 1.07376 1.06127 1.26725 0.20926 0.39524 0.43701 1.13255 0.85913 0.97885 0.85787 1.24804 1.05096 1.06609 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0.81417 0.78033 0.43073 0.95896 0.82880 0.77806 0.11716 0.18600 0.12491 1.17427 0.81401 0.75390 0.43425 0.90946 0.85601 0.85210 -0.02714 0.20405 0.15833 1.17472 0.81396 0.81701 0.23239 0.72323 0.77726 0.91424 0.13362 0.08284 0.03404 1.17470 0.81396 0.81927 0.22699 0.82341 0.72828 0.86859 0.05990 0.13124 0.01161 1.17452 0.81403 0.78814 0.27903 0.88259 0.77763 0.83433 0.20500 0.15711 0.06111 1.17415 0.81432 0.72584 0.72823 0.93993 0.96481 0.84965 0.20305 0.21956 0.13269 1.17414 0.81434 0.72726 0.72552 0.95380 0.93177 0.87045 0.20690 0.20379 0.14490 1.17446 0.81427 0.78153 0.42777 0.82273 0.82752 0.90950 0.15439 0.18148 0.15300 1.17470 0.81403 0.81467 0.22444 0.81699 0.72270 0.87969 0.06231 0.14857 0.05125 1.17416 0.81433 0.72700 0.71676 0.90773 0.94152 0.89808 0.18080 0.21864 0.17360 0.50620 0.19132 0.50884 0.15636 0.51172 0.21400 0.51392 0.18353 0.50935 0.25296 0.50772 0.23878 0.51316 0.22630 0.50974 0.26164 0.50924 0.21009 0.46602 0.15318 0.50395 0.24313 0.50118 0.24462 0.49877 0.22635 0.50313 0.23840 0.50266 0.23896 0.49859 0.23450 0.51208 0.24642 0.50151 0.24470 0.50465 0.24751 0.50435 0.24781 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.276436 -0.266328 -0.255938 -0.251067 -0.235102 -0.266739 -0.207359 -0.248774 -0.193390 -0.035004 -0.391474 -0.007818 -0.131018 -0.135326 -0.090169 -0.120242 -0.423625 -0.314545 0.308946 -0.193531 -0.129249 0.296679 0.342048 0.026505 -0.752226 -0.752865 -0.246658 0.290641 -0.752628 0.302481 0.334799 0.274285 0.302557 0.237690 0.253496 0.260547 0.228623 0.280675 0.380803 0.252918 0.254204 0.274886 0.258471 0.258379 0.266913 0.241501 0.253789 0.247834 0.247843 0.00000 3.98462741e+00 1.69737502e+00 -3.84032667e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.1279 4.3143 -9.7611 14.7128 -221.3736 -172.9432 -164.3603 -16.4249 25.6894 7.1275 -35.1479 13.2825 21.8654 -16.4249 25.6894 7.1275 342.4783 -130.4509 -181.1940 16.2591 -2.6676 -313.7572 125.6498 65.8670 -59.7252 -38.1061 -13354.7801 -2455.1058 -3740.9612 -245.1177 1711.6789 216.9477 -5.6833 1743.8781 179.0649 -2290.4220 -2961.3380 -930.5213 272.0374 530.9387 -78.4644 0 -1478.8186182 7.2E-9 1.944E-5 -26.1316075,9.8752148,16.2563927,-12.2114989,19.0994096,5.2991141 C01 [X(C17H20N4O8)] 3.9846274 1.697375 -3.8403267 @ 0.000036607 0.000005161 0.000000028 0.000024598 -0.000051733 -0.000016928 -0.000001228 0.000001295 -0.000010034 0.000023212 -0.000010769 0.000001756 0.000009633 -0.000047917 0.000017859 0.000002137 0.000006883 -0.000009929 -0.000007964 0.000003893 0.000004718 -0.000002810 0.000001979 0.000009187 -0.000003467 -0.000056332 -0.000044363 -0.000007556 0.000002026 -0.000002835 -0.000017951 -0.000032943 -0.000030670 -0.000000805 -0.000014749 0.000009861 -0.000011873 0.000013883 0.000002012 0.000005138 -0.000008908 0.000014116 -0.000018732 -0.000025467 0.000001192 -0.000031607 0.000031084 0.000016647 0.000006995 0.000000581 0.000001118 -0.000012563 0.000018180 0.000024474 0.000016580 0.000051885 0.000024916 -0.000003742 0.000014097 0.000004740 -0.000001940 0.000002090 0.000002803 -0.000039285 0.000111338 -0.000002257 0.000010923 0.000002234 -0.000002543 -0.000009636 0.000026108 -0.000038238 -0.000028041 0.000005171 -0.000020500 0.000007267 -0.000006655 0.000001271 0.000008083 0.000001114 -0.000016938 -0.000013317 -0.000001026 0.000004783 0.000014692 -0.000091912 0.000020264 0.000004993 -0.000001960 0.000001047 0.000001349 0.000002831 -0.000004891 -0.000003490 0.000004357 0.000006903 0.000005938 -0.000003186 0.000001526 -0.000000688 -0.000005363 0.000004932 0.000001783 -0.000003706 0.000005731 0.000004556 -0.000002583 0.000000101 -0.000000078 -0.000005422 0.000002938 -0.000006100 -0.000001435 -0.000003758 0.000009571 0.000015722 0.000010733 0.000005227 0.000001666 0.000000181 0.000000030 -0.000002048 0.000001884 0.000003352 -0.000004082 -0.000001739 0.000006215 -0.000004004 -0.000002507 0.000008535 -0.000002495 -0.000006022 0.000003588 -0.000002195 0.000000232 -0.000000563 0.000002642 -0.000008793 -0.000002173 0.000020537 0.000016279 0.000004144 0.000018634 0.000005562 0.000000463 0.000021498 0.000003149 388.20389999999975 AuxInfo=1/0/N:29,25,26,17,18,27,20,28,22,23,15,21,13,14,19,24,16,11,12,10,9,8,5,6,7,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,19.2,20.2,22.1,23.1,24.1,25.1/rA:49OOOOO1O1O1O1NN2NN2CCCCCCC3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s1s13;s1s9s14;s15;s4s17;s9s11;s9s10;s10s19;s2s5;s3s6;s7s12s21;s22;s23;s11s12;s4s8;s28;s13;s14;s15;s16;s17;s17;s18;s18;s20;s11;s25;s25;s25;s26;s26;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000259825 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H20N4O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.20389999999975 0 1 AuxInfo=1/0/N:29,25,26,17,18,27,20,28,22,23,15,21,13,14,19,24,16,11,12,10,9,8,5,6,7,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,19.2,20.2,22.1,23.1,24.1,25.1/rA:49OOOOO1O1O1O1NN2NN2CCCCCCC3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s1s13;s1s9s14;s15;s4s17;s9s11;s9s10;s10s19;s2s5;s3s6;s7s12s21;s22;s23;s11s12;s4s8;s28;s13;s14;s15;s16;s17;s17;s18;s18;s20;s11;s25;s25;s25;s26;s26;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9382.inp" -scrdir="/scratch/" chk=000259825-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 000259825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000233 0.000054 0.102002 0.024707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.440758e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2888.8378229514 330 776 330 107 107 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 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 0 388.20389999999975 AuxInfo=1/0/N:29,25,26,17,18,27,20,28,22,23,15,21,13,14,19,24,16,11,12,10,9,8,5,6,7,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,19.2,20.2,22.1,23.1,24.1,25.1/rA:49OOOOO1O1O1O1NN2NN2CCCCCCC3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s1s13;s1s9s14;s15;s4s17;s9s11;s9s10;s10s19;s2s5;s3s6;s7s12s21;s22;s23;s11s12;s4s8;s28;s13;s14;s15;s16;s17;s17;s18;s18;s20;s11;s25;s25;s25;s26;s26;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.166587 0.000000 3.147140 3.708485 0.000000 4.275796 6.169827 5.352272 0.000000 4.985841 2.330343 3.878014 7.609814 0.000000 4.425869 5.049947 2.323300 7.325613 4.875602 0.000000 7.015443 6.623200 7.948093 11.274711 7.318432 7.020713 0.000000 5.406353 6.230513 6.477275 2.333556 7.606157 8.696287 12.072148 0.000000 2.405135 3.213605 3.745757 6.673613 4.637021 3.827234 4.689150 7.684192 0.000000 4.192175 4.258323 5.964842 8.333564 5.777335 5.866468 3.125006 9.055134 2.288561 0.000000 4.547494 4.805003 4.230947 8.554059 5.120257 2.865126 4.171576 9.739076 2.511797 3.626027 0.000000 6.511714 6.313482 6.589938 10.715868 6.541953 5.160134 2.363171 11.762088 4.145008 3.825963 2.423570 0.000000 2.426550 1.482980 2.432822 5.064323 2.741258 4.223980 7.380208 5.457767 3.227561 4.928640 4.749961 6.702374 0.000000 2.405742 2.468318 1.486786 5.663096 3.136025 2.726445 6.707691 6.557411 2.497525 4.590614 3.446824 5.637882 1.543888 0.000000 1.509596 2.420000 3.116665 3.849073 4.233710 4.970314 7.813336 4.413700 3.359764 4.978840 5.402771 7.359580 1.540238 2.447759 0.000000 1.448282 3.104070 2.499880 5.454004 4.447980 3.165058 6.124718 6.642837 1.481550 3.719955 3.153376 5.273562 2.438917 1.554551 2.434226 0.000000 2.478732 3.738893 3.379344 2.486240 5.157069 5.513516 9.271093 3.244528 4.684478 6.438860 6.539627 8.667180 2.582119 3.375216 1.535256 3.486003 0.000000 2.936690 4.901799 4.623960 1.489609 6.593214 6.548889 9.867068 2.753299 5.334907 6.883891 7.392186 9.444331 3.931934 4.591889 2.535958 4.241427 1.537000 0.000000 3.745198 4.047831 4.349321 7.971984 4.930916 3.681588 3.680294 9.021298 1.392491 2.302614 1.383469 2.768589 4.210512 3.212717 4.645801 2.564106 5.947335 6.678631 0.000000 2.872952 3.404781 4.953805 6.999106 5.214685 5.242672 4.368413 7.769908 1.418596 1.337473 3.601910 4.575906 3.839790 3.608182 3.694936 2.607796 5.124238 5.552682 2.239811 0.000000 4.605435 4.593687 5.666212 8.878299 5.615234 5.064339 2.434918 9.769364 2.254625 1.411564 2.458181 2.451971 5.117306 4.401659 5.460476 3.696751 6.878279 7.495808 1.410018 2.190232 0.000000 4.466543 1.418258 4.229997 7.369855 1.249312 5.285647 6.677564 7.288975 4.052413 4.879171 5.007365 6.270140 2.463366 3.126347 3.737899 4.100318 4.904923 6.195317 4.491072 4.331877 4.962022 0.000000 4.134467 4.829424 1.398848 6.404516 4.661690 1.255059 7.967815 7.742051 4.220723 6.426366 3.904362 6.269108 3.722709 2.443759 4.418429 3.169760 4.673024 5.780442 4.445141 5.587852 5.843086 5.158819 0.000000 6.041561 5.799563 6.758236 10.316434 6.446974 5.766146 1.257434 11.219535 3.652779 2.616462 2.915875 1.461297 6.392633 5.580066 6.877986 5.024342 8.289833 8.951063 2.501221 3.637426 1.472476 5.904437 6.723837 0.000000 5.426610 2.399090 5.659241 8.475359 2.480315 6.487918 6.289732 8.203142 4.679515 4.784263 5.630853 6.350044 3.775472 4.425363 4.795779 5.115363 6.075381 7.213920 4.959535 4.567014 5.010786 1.505790 6.525465 5.774968 0.000000 5.255669 6.045420 2.403478 6.601608 5.664048 2.463378 9.423962 8.012173 5.678993 7.912197 5.302603 7.619695 4.803421 3.773169 5.399107 4.514851 5.260111 6.306836 5.928779 7.028456 7.332424 6.325808 1.504453 8.173417 7.760172 0.000000 5.899135 5.886641 5.532664 9.954281 5.962604 3.904651 3.557186 11.111308 3.702823 4.143667 1.404819 1.315002 6.018632 4.773463 6.741913 4.535917 7.925434 8.775840 2.351576 4.521888 2.752292 5.874947 5.061370 2.428815 6.259418 6.360832 0.000000 5.320240 6.670955 6.247441 1.404267 8.009703 8.380943 12.241583 1.251929 7.696513 9.251757 9.635721 11.769291 5.681676 6.536610 4.573821 6.523103 3.189392 2.455832 9.016136 7.927533 9.871765 7.781210 7.389353 11.320951 8.824970 7.516014 11.033638 0.000000 6.620208 8.083361 7.240535 2.396209 9.261900 9.312732 13.611222 2.472340 9.005662 10.652081 10.816077 13.026529 7.003355 7.741330 5.969254 7.753484 4.505572 3.778523 10.292722 9.319560 11.216227 9.142764 8.251279 12.653373 10.245887 8.132663 12.220780 1.511493 0.000000 3.351709 2.132011 2.519007 5.101449 2.538183 4.544610 8.303856 5.270042 4.273747 5.982210 5.515282 7.506678 1.102610 2.196065 2.236883 3.385356 2.703805 4.211122 5.150820 4.932083 6.101956 2.652294 3.827464 7.305663 4.073384 4.641686 6.748412 5.530439 6.760087 0.000000 3.337056 2.609615 2.119999 6.752508 2.650538 2.531563 6.134610 7.541585 2.615092 4.458314 2.875032 4.922683 2.215415 1.100988 3.395871 2.235854 4.420718 5.669068 2.863100 3.751317 4.017427 2.789433 2.617793 5.001355 4.000625 4.017845 4.054768 7.583997 8.791504 2.726928 0.000000 2.108605 2.402065 4.166394 4.192010 4.531892 5.918440 7.790816 4.324479 3.689337 4.827054 5.955738 7.667380 2.179876 3.300078 1.104970 3.149866 2.194489 2.794942 5.003014 3.598568 5.560101 3.778804 5.459700 6.991704 4.543192 6.487859 7.220119 4.725302 6.209387 2.857507 4.092183 0.000000 2.076830 4.178003 2.597457 5.598037 5.293624 2.754289 6.443722 7.110106 2.117196 4.308100 3.108772 5.343952 3.357494 2.222457 3.252310 1.105220 3.970573 4.557022 2.850334 3.320629 4.088812 5.094809 2.852850 5.290024 6.147968 4.090409 4.473520 6.800903 7.894228 4.163864 2.827238 4.062674 0.000000 2.748745 4.187121 2.703672 2.692430 5.232366 4.849188 9.459872 3.891848 4.802079 6.805164 6.310345 8.584946 2.795302 3.159559 2.175432 3.415254 1.104903 2.174365 5.940318 5.513234 7.037703 5.210830 3.879782 8.389071 6.528060 4.274784 7.706520 3.554004 4.617788 2.773420 4.213529 3.103567 3.655055 0.000000 3.433089 3.860722 3.929276 2.758455 5.060820 6.194332 9.927400 2.700342 5.474098 7.115550 7.287686 9.370530 2.850357 3.953479 2.158787 4.357619 1.106238 2.166730 6.703263 5.840968 7.588110 4.868317 5.276531 8.978915 6.012340 5.751977 8.645399 2.950870 4.274475 2.610846 4.893410 2.522356 4.941864 1.792943 0.000000 2.601589 5.201152 4.617056 2.059778 6.969114 6.247835 9.436744 3.770542 4.942098 6.499474 6.963762 8.991761 4.230928 4.563319 2.809566 3.881906 2.192466 1.099863 6.256878 5.187820 7.074766 6.542349 5.607720 8.513519 7.543678 6.194925 8.330373 3.298536 4.426945 4.703814 5.640383 3.161752 4.003173 2.537605 3.093619 0.000000 3.358781 4.960191 5.429833 2.123877 6.843204 7.354780 9.953013 2.478367 5.639851 6.875541 7.893323 9.783983 4.277879 5.161158 2.820325 4.766069 2.190569 1.105609 7.025375 5.586519 7.668498 6.283655 6.656079 9.140146 7.118616 7.287677 9.240186 2.595887 4.025045 4.604598 6.181071 2.627587 5.237350 3.098365 2.497327 1.812084 0.000000 2.600724 3.386116 5.209547 6.361174 5.505912 5.889484 5.290187 6.996482 2.188097 2.165966 4.596124 5.657538 3.792264 3.921975 3.281547 2.905746 4.649646 4.884547 3.271312 1.084982 3.249817 4.528627 6.038123 4.668246 4.756318 7.400873 5.588449 7.216257 8.637262 4.868424 4.293558 2.941227 3.682715 5.217643 5.330385 4.572775 4.757994 0.000000 4.416292 4.839982 3.493608 8.128667 4.957449 1.846868 5.203252 9.405049 2.843892 4.433433 1.034229 3.344628 4.497044 3.032451 5.206924 2.971264 6.163420 7.087399 2.132180 4.148944 3.404125 5.049414 2.954680 3.948606 5.912792 4.301973 2.139245 9.219879 10.318381 5.134190 2.520003 5.923245 2.745122 5.777806 6.907782 6.684066 7.708694 5.030182 0.000000 6.407234 3.346855 6.254653 9.390340 2.650500 6.924997 6.655837 9.059128 5.533952 5.598966 6.108228 6.637441 4.595421 5.133387 5.757283 5.973492 6.966116 8.183400 5.619788 5.516239 5.650144 2.143990 7.003708 6.200418 1.098935 8.172741 6.572075 9.696010 11.080383 4.727196 4.549416 5.575778 6.953921 7.340387 6.835801 8.541490 8.124173 5.797582 6.372078 0.000000 5.621997 2.650956 6.220675 8.316923 3.197116 7.306313 6.948844 7.783961 5.211660 5.182189 6.505281 7.242528 4.060440 5.001238 4.831130 5.587404 6.040952 7.065675 5.690678 4.884467 5.665270 2.154052 7.232316 6.522365 1.103608 8.427702 7.200862 8.531276 9.974709 4.319186 4.777796 4.355576 6.671353 6.651474 5.860473 7.490020 6.812968 4.837710 6.791804 1.803000 0.000000 5.284286 2.668016 5.847187 8.738851 3.176986 6.395262 5.238680 8.658002 4.142429 3.853116 5.070557 5.517233 4.071098 4.475219 4.945654 4.877337 6.366430 7.385963 4.280773 3.864435 4.099104 2.151383 6.612004 4.804710 1.104633 7.962468 5.590972 9.216884 10.668216 4.613518 3.998495 4.666012 5.879441 6.822019 6.475474 7.568051 7.282809 4.180612 5.525549 1.801965 1.775068 0.000000 5.088791 6.144922 2.512754 5.736741 5.996502 3.294123 10.056924 7.200392 5.973872 8.255133 6.010525 8.396368 4.765360 3.987167 5.123073 4.644632 4.687135 5.632150 6.448506 7.240356 7.842049 6.585235 2.159997 8.816322 8.061182 1.100565 7.176229 6.616836 7.129087 4.526344 4.485024 6.221810 4.242097 3.621555 5.147891 5.577392 6.659497 7.458536 5.057221 8.554283 8.608271 8.322240 0.000000 5.901874 6.937804 3.305311 7.296724 6.586083 2.661767 9.636197 8.884728 6.148021 8.340410 5.465675 7.694861 5.736513 4.561203 6.252620 5.075476 6.133777 7.044303 6.248056 7.535175 7.650147 7.226046 2.144406 8.379364 8.614091 1.099947 6.398577 8.296050 8.830995 5.676019 4.734767 7.343524 4.451003 5.131265 6.714208 6.797998 8.057960 7.978942 4.438897 9.015609 9.331028 8.726286 1.810930 0.000000 5.971377 6.240106 2.884925 7.233610 5.448911 2.996497 9.838338 8.407460 6.292869 8.461219 5.776885 7.989946 5.084808 4.191350 5.903232 5.205580 5.776056 6.965025 6.465719 7.627646 7.837468 6.294586 2.138577 8.604526 7.730162 1.105792 6.736021 8.003354 8.602228 4.729343 4.256978 6.955757 4.942184 4.832290 6.091519 6.988794 7.901104 8.023558 4.788465 8.009342 8.427948 8.041907 1.782437 1.786607 0.000000 6.632405 6.629473 5.807026 10.513284 6.408537 3.866116 4.448613 11.746078 4.598297 5.234865 2.109399 2.087755 6.633451 5.288477 7.443259 5.213531 8.517987 9.424859 3.322797 5.544198 3.848472 6.512718 5.094512 3.425187 6.990319 6.226745 1.096975 11.606554 12.723023 7.250092 4.524148 8.021055 5.015071 8.176404 9.225425 8.980693 9.975396 6.592557 2.407100 7.197504 7.985792 6.416329 7.143936 6.128243 6.525974 0.000000 7.058137 8.766849 7.998734 2.815929 10.113859 9.983708 14.010271 3.054235 9.462430 11.006340 11.357659 13.520386 7.733236 8.432721 6.560313 8.266587 5.172611 4.165592 10.774495 9.685978 11.639899 9.907813 8.980448 13.089161 10.953727 8.904661 12.757645 2.148455 1.105385 7.604813 9.509363 6.721537 8.359081 5.348461 5.071528 4.646938 4.291667 8.946226 10.904104 11.838649 10.648936 11.304484 7.903567 9.536058 9.457045 13.294406 0.000000 7.393778 8.510043 7.844292 3.320755 9.550470 10.000991 14.328982 2.655712 9.749219 11.368879 11.553838 13.759724 7.490957 8.349545 6.572758 8.508141 5.123470 4.582638 11.033267 10.044398 11.946842 9.474424 8.894676 13.381420 10.548917 8.725800 12.954630 2.149814 1.099832 7.121454 9.358731 6.751276 8.725439 5.276652 4.671776 5.356125 4.712581 9.349408 11.047960 11.328247 10.217947 11.062740 7.721945 9.480135 9.081297 13.450334 1.790468 0.000000 6.633096 8.242380 6.889391 2.534319 9.266186 8.861756 13.641660 3.276602 8.973129 10.779550 10.588572 12.877217 7.026714 7.579508 6.093629 7.631471 4.576432 3.997111 10.194497 9.442507 11.217642 9.263229 7.765146 12.621220 10.471384 7.483366 11.988644 2.164373 1.101581 6.748929 8.622008 6.516701 7.643579 4.421775 4.466555 4.505892 4.509001 8.860165 10.006920 11.276664 10.311213 10.885055 6.433811 8.111184 7.964332 12.408893 1.780035 1.809909 0.000000 C17H20N4O8 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 0 388.20389999999975 AuxInfo=1/0/N:29,25,26,17,18,27,20,28,22,23,15,21,13,14,19,24,16,11,12,10,9,8,5,6,7,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,19.2,20.2,22.1,23.1,24.1,25.1/rA:49OOOOO1O1O1O1NN2NN2CCCCCCC3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s1s13;s1s9s14;s15;s4s17;s9s11;s9s10;s10s19;s2s5;s3s6;s7s12s21;s22;s23;s11s12;s4s8;s28;s13;s14;s15;s16;s17;s17;s18;s18;s20;s11;s25;s25;s25;s26;s26;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2579323 0.0870368 0.0819722 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= 119010 LenC2= 18600 LenP2D= 56370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.74D-03 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= 300 301 301 303 304 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1478.18438280217 -1476.99326473406 1.191118068108 -1478.04726424924 -1.053999515175 -1475.78294897687 2.264315272369 -1478.76636405905 -2.983415082177 -1478.76088367362 0.005480385424 -1478.81311101242 -0.052227338793 -1478.81822988836 -0.005118875941 -1478.81854512374 -0.000315235387 -1478.81864020285 -0.000095079105 -1478.81864687539 -0.000006672542 -1478.81858009024 0.000066785150 -1478.81856226518 0.000017825058 -1478.81858586224 -0.000023597058 -1478.81858568566 0.000000176584 -1478.81858607387 -0.000000388209 -1478.81858611748 -0.000000043616 -1478.81858611922 -0.000000001743 -1478.81858611930 -0.000000000076 -1478.81858611949 -0.000000000191 -1478.81858612 20 1.472409764875e+03 -9.235103304260e+03 3.395037130314e+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= 680000000 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= 2.39D-14 1.00D-09 XBig12= 4.85D+02 1.37D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 3.26D+02 4.04D+00. 147 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 1.37D+00 8.94D-02. 147 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 9.34D-04 2.48D-03. 118 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 1.15D-07 3.87D-05. 17 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 1.12D-11 3.51D-07. 3 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 3.79D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 726 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.459 15.642 234.729 3.394 5.979 164.068 510.906 44.109 465.241 15.985 25.387 283.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11661.800S 2018-02-20T19:46:31.000+01:00 -18.86799 -18.84278 -18.82372 -18.82182 -18.82072 -18.79635 -18.77736 -18.71702 -14.08767 -14.07068 -14.00405 -13.99147 -10.09297 -10.06401 -10.04940 -10.04709 -10.02524 -10.01671 -10.00354 -10.00169 -9.98788 -9.98644 -9.97418 -9.97148 -9.95238 -9.93718 -9.93429 -9.92837 -9.92278 -1.07341 -1.04540 -1.02302 -1.01099 -0.99148 -0.96931 -0.96538 -0.94615 -0.92696 -0.91109 -0.84227 -0.81389 -0.78827 -0.76398 -0.73489 -0.71962 -0.70993 -0.70772 -0.68334 -0.64154 -0.62309 -0.60852 -0.60391 -0.58498 -0.57596 -0.56391 -0.55164 -0.54110 -0.51886 -0.51175 -0.50625 -0.49004 -0.48810 -0.47388 -0.46827 -0.46738 -0.46279 -0.45370 -0.45083 -0.44158 -0.43693 -0.43473 -0.43182 -0.42831 -0.41375 -0.41214 -0.40904 -0.40596 -0.40173 -0.40118 -0.39580 -0.38693 -0.38138 -0.37867 -0.37121 -0.36627 -0.36253 -0.35666 -0.35422 -0.34670 -0.34007 -0.33423 -0.33257 -0.33060 -0.31801 -0.31063 -0.29935 -0.29331 -0.27639 -0.27192 -0.26160 -0.25984 -0.25321 -0.24430 -0.22700 -0.21328 -0.19814 -0.18010 -0.10739 -0.08077 -0.06455 -0.06252 -0.04248 -0.02763 -0.01935 -0.00304 0.02602 0.03589 0.03962 0.04926 0.06375 0.06894 0.07428 0.07598 0.08008 0.08614 0.08856 0.09228 0.09481 0.10040 0.10660 0.10876 0.11425 0.11561 0.11949 0.12111 0.12598 0.12987 0.13377 0.13644 0.14100 0.14361 0.14888 0.15368 0.15555 0.15776 0.16357 0.16675 0.17118 0.17743 0.18302 0.18447 0.19125 0.19906 0.20181 0.20815 0.21123 0.21964 0.22122 0.22316 0.22661 0.23127 0.23601 0.23938 0.24169 0.24602 0.25031 0.25449 0.25751 0.26279 0.26940 0.27325 0.28407 0.28667 0.29210 0.29714 0.29949 0.30694 0.31623 0.32108 0.32603 0.33675 0.33894 0.34258 0.34480 0.34977 0.35387 0.36202 0.36761 0.37219 0.37478 0.38337 0.38884 0.39555 0.40165 0.40530 0.41232 0.41862 0.43284 0.43486 0.44360 0.44828 0.46039 0.46345 0.47084 0.48279 0.49363 0.50223 0.50695 0.51466 0.52437 0.52684 0.53493 0.54082 0.54916 0.56344 0.56550 0.58020 0.58911 0.59495 0.61391 0.62351 0.62804 0.63175 0.64560 0.65261 0.66745 0.67755 0.69188 0.69698 0.70957 0.71571 0.72207 0.73958 0.75985 0.76361 0.78319 0.78523 0.80550 0.81103 0.81484 0.81914 0.82579 0.82886 0.83847 0.85107 0.86113 0.86389 0.87223 0.87795 0.88766 0.90047 0.90742 0.92246 0.92675 0.93234 0.94912 0.96271 0.97116 0.97674 0.98628 1.00460 1.01620 1.02743 1.03664 1.04221 1.05350 1.06423 1.06975 1.07751 1.08018 1.08401 1.09577 1.10384 1.11509 1.13317 1.14766 1.15579 1.16360 1.19449 1.19592 1.22769 1.24227 1.26246 1.27995 1.29301 1.29978 1.32824 1.33781 1.40413 1.42131 1.45128 1.48435 1.51736 1.61158 1.61633 1.64108 1.69235 1.73286 1.74319 1.76764 1.81572 22.31524 22.33429 22.34598 22.35518 22.39052 22.43417 22.48552 22.49440 22.53506 22.55637 22.56479 22.56736 22.58876 22.59264 22.59704 22.64714 22.68674 31.46187 31.49512 31.51118 31.55179 41.46682 41.47489 41.48483 41.49546 41.49938 41.50457 41.52407 41.58512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.276226 -0.266257 -0.255945 -0.251089 -0.235176 -0.266770 -0.207349 -0.248804 -0.192968 -0.034898 -0.391729 -0.007958 -0.131426 -0.134977 -0.090035 -0.120901 -0.423833 -0.314530 0.309050 -0.193785 -0.129411 0.296775 0.342119 0.026506 -0.752220 -0.752849 -0.246396 0.290730 -0.752638 0.302518 0.334752 0.274337 0.302640 0.237739 0.253548 0.260531 0.228651 0.280756 0.380811 0.252907 0.254200 0.274896 0.258473 0.258369 0.266909 0.241495 0.253790 0.247827 0.247844 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 O O O O O O O O N N N N C C C C C C C C C C C C C C C C C -0.276226 -0.266257 -0.255945 -0.251089 -0.235176 -0.266770 -0.207349 -0.248804 -0.192968 -0.034898 -0.010918 -0.007958 0.171091 0.199775 0.184302 0.181738 0.067454 0.174652 0.309050 0.086971 -0.129411 0.296775 0.342119 0.026506 0.029783 0.030901 -0.004901 0.290730 -0.003177 0.00000 4.87018865e+00 2.93141152e+00 1.09363216e+00 3.02459070e+02 1.56416178e+01 2.34728701e+02 3.39359677e+00 5.97945385e+00 1.64067980e+02 -7.6509 -2.3233 -0.0011 -0.0008 -0.0007 6.6767 10.8664 18.5808 23.2033 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 10.5738 18.3752 23.1317 28.4291 33.9825 39.7941 46.5859 53.4378 59.1911 62.6684 73.5714 75.1453 80.0613 89.9305 105.9900 112.4335 119.1960 140.8884 155.2797 171.5702 203.9686 220.2679 221.6943 235.9431 262.5955 277.2240 278.3841 298.6772 327.6132 346.9305 358.7813 392.7396 423.6340 439.1019 485.0943 490.1457 500.6683 535.0195 567.6376 569.7118 576.3058 578.3790 592.8221 610.6284 624.9611 626.1344 637.0056 658.1582 683.6932 730.6278 752.1184 768.2712 774.0542 784.5577 793.3711 795.1680 813.8608 841.2996 847.4103 864.1126 866.2083 902.2820 935.0912 939.9383 945.5473 960.9492 968.5799 980.0898 996.1970 1002.5660 1007.6402 1015.3541 1029.4384 1043.4618 1044.1938 1046.9501 1057.8189 1073.9797 1093.6316 1098.8007 1120.7453 1162.2136 1174.0416 1183.8109 1196.3630 1201.4396 1214.8235 1215.5445 1241.8239 1261.9755 1272.3321 1279.4743 1292.7749 1298.5739 1306.7338 1321.5967 1335.9899 1349.0163 1355.3852 1364.1002 1369.8918 1381.1535 1387.3511 1391.1007 1391.8691 1421.5692 1449.5148 1450.9028 1451.1443 1452.1955 1452.7168 1453.1394 1455.6009 1464.7566 1514.0501 1542.1210 1596.0235 1629.1084 1638.1968 1650.8480 1658.7009 3006.7024 3007.4526 3007.7612 3008.6513 3024.1730 3025.4228 3038.3321 3071.3193 3074.1039 3086.2174 3093.5576 3099.2622 3102.4744 3125.5626 3126.3463 3142.4475 3146.6954 3147.5808 3267.5934 3326.3362 6.1814 7.1079 1.0500 5.6613 6.1113 2.2414 1.7042 3.3115 4.0860 1.9115 3.2168 4.3137 2.4862 6.6529 4.9641 6.5539 4.0964 7.0231 4.9791 4.3755 6.7284 7.0248 5.5402 5.7291 6.1664 4.6898 3.0486 6.0994 7.2506 4.4696 6.6177 3.7849 4.0210 3.8136 5.5681 6.2958 3.5291 3.4744 3.3741 3.5971 3.5091 4.7470 6.8175 6.1301 4.3381 4.6662 6.1376 12.2324 7.3808 5.5285 2.2161 3.1447 4.9817 4.5958 4.1966 2.1910 4.2594 2.1065 1.5384 2.8853 5.0395 1.4111 7.7889 4.3323 3.8534 4.2810 3.8670 2.8156 2.4630 2.4234 2.4140 3.3653 2.8059 1.6760 1.6664 1.6721 3.9181 3.3691 2.1846 2.4564 2.4536 2.8318 2.3345 2.9166 2.6933 3.3810 1.2724 3.2324 1.2021 2.7798 1.3088 1.3023 1.2005 1.4212 1.3760 3.1461 1.3867 1.5794 1.3813 1.7805 1.9885 1.3352 1.3113 1.2345 1.2399 3.5881 1.0611 1.0458 1.0613 1.0786 1.0655 1.0546 1.0567 1.0935 8.7760 2.7171 4.9023 11.8622 9.2616 8.8904 9.6172 1.0597 1.0382 1.0378 1.0396 1.0637 1.0860 1.0872 1.0886 1.0984 1.0882 1.0968 1.0947 1.0928 1.1038 1.0925 1.1021 1.1028 1.1009 1.0985 1.0852 0.0004 0.0014 0.0003 0.0027 0.0042 0.0021 0.0022 0.0056 0.0084 0.0044 0.0103 0.0144 0.0094 0.0317 0.0329 0.0488 0.0343 0.0821 0.0707 0.0759 0.1649 0.2008 0.1604 0.1879 0.2505 0.2124 0.1392 0.3206 0.4585 0.3170 0.5019 0.3440 0.4252 0.4332 0.7720 0.8912 0.5212 0.5860 0.6405 0.6879 0.6867 0.9356 1.4116 1.3467 0.9983 1.0778 1.4673 3.1219 2.0327 1.7388 0.7386 1.0936 1.7586 1.6667 1.5563 0.8162 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