Gaussian 09 GINC-KIMIK2132 CBGUSER 000071684 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.21429999999975 0 1 AuxInfo=1/0/N:25,20,21,16,19,18,23,7,8,9,10,17,11,14,13,24,22,12,15,5,6,4,3,1,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,16.3,17.3,19.3/rA:49OOOONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s11;s6;s12;s2s13;s13;s14;s14;s15;s16;s19s20;s3s17;s18;s4s22s23;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s1;s17;s18;s19;s20;s21;s23;s25;s25;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15632.inp" -scrdir="/scratch/" chk=000071684.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000071684 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 25 25 25 12 38 15 25 22 48 24 49 7 8 11 9 10 13 9 26 27 10 28 29 30 31 32 33 12 34 35 14 36 15 16 17 18 19 20 37 22 39 23 40 21 41 21 42 43 24 24 44 45 46 47 1.427 0.9724 1.363 1.4258 1.3622 0.9726 1.3623 0.9727 1.4679 1.4682 1.4624 1.4661 1.4683 1.3994 1.5307 1.0922 1.0984 1.5305 1.0984 1.0968 1.0971 1.0971 1.0978 1.0959 1.5336 1.0993 1.0974 1.513 1.0936 1.4103 1.4097 1.3842 1.3842 1.395 1.3949 1.0878 1.3949 1.0866 1.3947 1.0857 1.3948 1.0844 1.3948 1.0861 1.0861 1.3949 1.3948 1.0868 1.0953 1.0951 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 15 22 24 7 7 8 9 9 10 5 5 5 9 9 26 5 5 5 10 10 28 6 6 6 7 7 30 6 6 6 8 8 32 5 5 5 12 12 34 1 1 1 11 11 14 6 6 15 12 12 17 2 2 13 13 13 20 14 14 22 14 14 23 15 15 21 16 16 21 19 19 20 3 3 17 18 18 24 4 4 22 2 2 2 45 45 46 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 38 25 48 49 8 11 11 10 13 13 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 12 34 35 34 35 35 11 14 36 14 36 36 15 16 16 17 18 18 13 19 19 20 37 37 22 39 39 23 40 40 21 41 41 21 42 42 20 43 43 17 24 24 24 44 44 22 23 23 45 46 47 46 47 47 107.5652 117.0052 109.0341 108.9986 109.8869 110.5485 110.5258 115.6353 119.7334 118.0248 111.0741 112.8956 110.6561 105.1347 109.4901 107.3673 111.0195 110.711 110.0045 109.5227 108.1277 107.3496 110.5485 111.1066 110.4112 107.7517 107.5973 109.3201 110.5299 109.1402 111.7526 110.1127 108.1127 107.13 110.8359 111.1178 110.4984 108.9957 110.2381 104.9954 110.259 108.2155 104.0253 111.4845 111.9025 110.6419 121.6496 120.4484 117.902 119.2126 119.2295 121.5578 119.8704 119.0943 121.0353 121.0565 120.3456 118.5926 119.2219 120.7455 120.0325 119.2205 121.8844 118.8892 120.004 124.1961 115.8 120.0033 120.0106 119.9859 119.999 120.0698 119.9312 119.467 120.5457 119.9873 120.0038 119.2399 120.756 120.5185 119.4727 120.0087 111.6709 107.0458 111.6601 106.7949 112.4782 106.7899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D123 D124 D125 D126 D127 38 38 38 25 25 15 15 15 48 48 49 49 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 34 34 34 35 35 35 1 1 11 11 36 36 6 6 16 16 6 6 15 15 12 12 18 18 12 12 17 17 2 2 13 13 13 13 37 37 14 14 39 39 14 14 40 40 15 15 41 41 16 16 42 42 3 3 17 17 18 18 44 44 1 1 1 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 12 12 12 15 15 25 25 25 22 22 24 24 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 11 14 36 13 19 45 46 47 17 24 22 23 9 26 27 9 26 27 10 28 29 10 28 29 12 34 35 12 34 35 7 30 31 7 30 31 8 32 33 8 32 33 15 16 15 16 6 30 31 6 30 31 6 30 31 6 32 33 6 32 33 6 32 33 1 14 36 1 14 36 1 14 36 17 18 17 18 17 18 2 19 2 19 20 37 20 37 22 39 22 39 23 40 23 40 21 41 21 41 21 42 21 42 3 24 3 24 24 44 24 44 20 43 20 43 19 43 19 43 4 23 4 23 4 22 4 22 -57.1101 -179.282 63.0252 -179.9948 0.0055 -63.4503 179.9958 63.4536 -0.1007 179.9378 179.994 0.0616 -60.0173 -177.8231 61.8124 177.7204 59.9146 -60.4498 60.0406 -61.8311 179.6845 -177.6837 60.4447 -58.0398 -61.1998 60.155 176.2914 176.9132 -61.7321 54.4044 -49.5977 -169.1828 69.3484 159.4453 39.8602 -81.6086 49.6424 -71.599 170.0962 -158.8829 79.8758 -38.429 30.0145 -150.0069 -120.2618 59.7168 53.7797 175.3672 -66.8594 176.2013 -62.2112 55.5623 -68.7276 52.8599 170.6334 -53.8135 66.8496 -176.4192 68.7489 -170.588 -53.8568 -174.5719 -53.9088 62.8224 179.7612 -60.0161 64.4951 57.1652 177.3879 -58.1009 -57.5788 62.6439 -172.8449 -116.379 63.6476 122.203 -57.7704 -3.0127 177.0139 -0.0183 179.9814 -179.9974 0.0022 -179.9842 0.8711 -0.0048 -179.1495 -179.9792 0.1367 -0.0064 -179.8906 179.9785 -0.9164 0.0057 179.1109 -179.9932 -0.02 0.0071 179.9803 -0.0021 -179.8041 179.1574 -0.6447 -179.9556 0.0062 -0.0706 179.8912 -0.0048 179.7992 -179.137 0.667 -0.0141 179.9474 -179.9895 -0.028 0.0116 -179.9499 179.8136 -0.1479 0.024 179.956 -179.9374 -0.0054 179.9374 0.0047 0.1365 -179.7962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 294 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= 19701 NPrTT= 100278 LenC2= 16445 LenP2D= 50630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00293 0.00396 0.00595 0.00685 0.00699 0.01017 0.01309 0.01376 0.01695 0.01814 0.01947 0.01983 0.02010 0.02066 0.02125 0.02149 0.02152 0.02158 0.02158 0.02161 0.02165 0.02167 0.02170 0.02182 0.02189 0.02219 0.02250 0.02294 0.02335 0.02618 0.02786 0.02884 0.04149 0.04435 0.04487 0.04806 0.05441 0.05496 0.05681 0.05747 0.06016 0.06253 0.06329 0.08061 0.08291 0.08504 0.08916 0.09067 0.09181 0.09377 0.09480 0.09838 0.10005 0.10711 0.12747 0.13184 0.14628 0.15026 0.15366 0.15832 0.15989 0.15995 0.16000 0.16004 0.16031 0.16050 0.16068 0.16098 0.16173 0.16343 0.16805 0.17664 0.18963 0.20874 0.20962 0.21856 0.22066 0.22467 0.22814 0.22940 0.23593 0.24311 0.24731 0.24986 0.25099 0.25830 0.28081 0.28814 0.29397 0.30983 0.32415 0.32577 0.33501 0.33647 0.33719 0.33865 0.33916 0.33958 0.34022 0.34079 0.34120 0.34187 0.34203 0.34276 0.34300 0.34443 0.34555 0.34614 0.35018 0.35184 0.35250 0.35269 0.35296 0.35428 0.35817 0.35900 0.36675 0.37477 0.39639 0.40557 0.41416 0.42609 0.43068 0.43473 0.44428 0.44756 0.45637 0.46506 0.46823 0.46844 0.47645 0.48740 0.51170 0.51678 0.52608 0.52831 0.52867 0.53132 0.56621 0.64970 RFO step: Lambda=-5.14071685D-08. 1 2 0.00068266 0.00000036 0.00000029 0.00000006 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 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 D123 D124 D125 D126 D127 2.78367 1.87100 2.67115 2.76517 2.65719 1.87062 2.65555 1.87049 2.81149 2.81121 2.79840 2.80060 2.78732 2.67571 2.92156 2.09062 2.11742 2.92489 2.11441 2.08999 2.07534 2.09480 2.09567 2.08283 2.94864 2.12048 2.08731 2.88233 2.10299 2.72371 2.69281 2.68116 2.66832 2.66620 2.66906 2.06772 2.66473 2.07598 2.67168 2.06297 2.67449 2.06780 2.66134 2.07019 2.06888 2.68750 2.66710 2.07589 2.09241 2.07938 2.09343 1.89858 2.05305 1.91395 1.91689 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-0.00005 -0.00006 0.00002 -0.00001 0.00007 0.00007 0.00004 0.00012 0.00003 0.00000 0.00008 -0.00027 -0.00029 -0.00020 -0.00028 -0.00030 -0.00022 -0.00022 -0.00024 -0.00016 0.00007 0.00008 0.00018 0.00001 0.00001 0.00012 -0.00004 -0.00003 0.00007 0.00090 0.00101 0.00077 0.00088 0.00067 0.00078 0.00011 0.00006 0.00012 0.00007 -0.00004 0.00001 -0.00005 0.00000 0.00012 -0.00003 0.00001 -0.00014 -0.00012 -0.00015 -0.00001 -0.00004 -0.00007 -0.00007 -0.00001 -0.00001 -0.00002 0.00005 -0.00007 0.00000 -0.00007 0.00000 0.00008 0.00015 0.00001 0.00000 0.00004 0.00003 -0.00006 -0.00004 -0.00006 -0.00004 0.00008 0.00006 0.00001 -0.00001 0.00008 0.00006 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 2.78388 1.87105 2.67120 2.76519 2.65712 1.87061 2.65549 1.87049 2.81153 2.81120 2.79839 2.80063 2.78738 2.67561 2.92154 2.09062 2.11743 2.92482 2.11442 2.08999 2.07537 2.09478 2.09567 2.08283 2.94868 2.12051 2.08731 2.88229 2.10294 2.72374 2.69284 2.68105 2.66842 2.66617 2.66905 2.06772 2.66480 2.07597 2.67160 2.06297 2.67449 2.06781 2.66135 2.07019 2.06887 2.68747 2.66716 2.07591 2.09242 2.07937 2.09343 1.89839 2.05305 1.91398 1.91690 1.93962 1.96785 1.97224 1.92785 2.13016 2.10760 1.93410 1.90310 1.93885 1.90332 1.90493 1.87839 1.91242 1.94663 1.89291 1.91306 1.91368 1.88468 1.93279 1.91591 1.89432 1.93476 1.89643 1.88853 1.96241 1.87591 1.92649 1.88030 1.93643 1.87874 1.96935 1.93663 1.90472 1.89169 1.88945 1.86876 1.90951 1.87302 1.90839 1.97588 1.89110 1.90526 2.11792 2.12868 2.03450 2.08790 2.11799 2.07730 2.02576 2.14423 2.11286 2.13314 2.08071 2.06920 2.11244 2.07198 2.09836 2.09488 2.07912 2.10919 2.10866 2.09406 2.08020 2.09710 2.08446 2.10147 2.07967 2.09308 2.11042 2.14489 2.04675 2.09155 2.11340 2.08885 2.08093 2.05038 2.15601 2.07680 1.94117 1.83360 1.94778 1.91495 1.91122 1.91369 -0.98259 -3.13276 1.08596 3.04682 -0.06708 -1.01868 -3.08930 1.12132 0.01838 -3.12142 3.13303 -0.00519 -0.99701 -3.09214 1.12373 3.05130 0.95616 -1.11115 0.97563 -1.14581 3.06408 -3.07505 1.08669 -0.98660 -1.41466 0.71214 2.76732 2.65084 -1.50554 0.54963 -0.97880 -3.12078 1.10153 1.66264 -0.47935 -2.54022 0.98678 -1.07961 -3.12390 -1.66212 2.55468 0.51039 0.85099 -2.36242 -2.84080 0.22898 0.99130 3.12229 -1.08776 3.08630 -1.06589 1.00725 -1.14927 0.98173 3.05486 -0.97995 1.08385 3.13622 1.16156 -3.05783 -1.00546 -3.05562 -0.99182 1.06055 2.80203 -1.39320 0.72275 0.65007 2.73803 -1.42921 -1.37123 0.71673 2.83268 -3.11382 0.02609 1.06062 -2.08265 -1.04733 2.09258 -0.01821 3.09624 -3.09169 0.02276 -3.07225 0.08692 0.00077 -3.12323 -3.13828 -0.02705 0.00495 3.11618 3.13930 -0.00582 -0.00396 3.13411 3.08625 -0.03029 -0.02631 3.14033 -0.02121 3.13924 3.10291 -0.01983 3.13938 -0.00405 0.02860 -3.11483 0.00215 3.13948 -3.13585 0.00147 0.00539 -3.13243 3.12214 -0.01569 0.01798 -3.12742 3.14053 -0.00487 0.00360 -3.14120 -3.13626 0.00212 3.13697 -0.00120 -0.00037 -3.13854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.004891 0.000683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.946204e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 25 25 25 12 38 15 25 22 48 24 49 7 8 11 9 10 13 9 26 27 10 28 29 30 31 32 33 12 34 35 14 36 15 16 17 18 19 20 37 22 39 23 40 21 41 21 42 43 24 24 44 45 46 47 1.4731 0.9901 1.4135 1.4633 1.4061 0.9899 1.4053 0.9898 1.4878 1.4876 1.4809 1.482 1.475 1.4159 1.546 1.1063 1.1205 1.5478 1.1189 1.106 1.0982 1.1085 1.109 1.1022 1.5604 1.1221 1.1046 1.5253 1.1129 1.4413 1.425 1.4188 1.412 1.4109 1.4124 1.0942 1.4101 1.0986 1.4138 1.0917 1.4153 1.0942 1.4083 1.0955 1.0948 1.4222 1.4114 1.0985 1.1073 1.1004 1.1078 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 15 22 24 7 7 8 9 9 10 5 5 5 9 9 26 5 5 5 10 10 28 6 6 6 7 7 30 6 6 6 8 8 32 5 5 5 12 12 34 1 1 1 11 11 14 6 6 15 12 12 17 2 2 13 13 13 20 14 14 22 14 14 23 15 15 21 16 16 21 19 19 20 3 3 17 18 18 24 4 4 22 2 2 2 45 45 46 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 38 25 48 49 8 11 11 10 13 13 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 12 34 35 34 35 35 11 14 36 14 36 36 15 16 16 17 18 18 13 19 19 20 37 37 22 39 39 23 40 40 21 41 41 21 42 42 20 43 43 17 24 24 24 44 44 22 23 23 45 46 47 46 47 47 108.7807 117.6312 109.6612 109.8298 111.1348 112.7379 113.0029 110.4618 122.0467 120.7519 110.8149 109.0381 111.0866 109.0519 109.1489 107.6239 109.5749 111.5356 108.4576 109.6066 109.6459 107.9836 110.7444 109.7743 108.5383 110.8506 108.6552 108.2034 112.4443 107.4824 110.3796 107.728 110.9477 107.6431 112.8374 110.9616 109.1371 108.3775 108.2562 107.0742 109.3982 107.3203 109.3533 113.2098 108.3489 109.1601 121.3479 121.9606 116.5719 119.6291 121.3525 119.0183 116.0704 122.8543 121.056 122.2189 119.2143 118.5595 121.0338 118.7108 120.2326 120.0301 119.1293 120.8403 120.8162 119.9821 119.1864 120.1538 119.4327 120.4047 119.1589 119.9239 120.9169 122.8931 117.2687 119.8381 121.0875 119.6806 119.2315 117.4762 123.5319 118.9916 111.2198 105.0585 111.5997 109.7183 109.5062 109.6454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D122 D123 D124 D125 D126 38 38 38 25 25 15 15 15 48 48 49 49 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 34 34 34 35 35 35 1 1 11 11 36 36 6 6 16 16 6 6 15 15 12 12 18 18 12 12 17 17 2 2 13 13 13 13 37 37 14 14 39 39 14 14 40 40 15 15 41 41 16 16 42 42 3 3 17 17 18 18 44 1 1 1 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 12 12 12 15 15 25 25 25 22 22 24 24 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 11 14 36 13 19 45 46 47 17 24 22 23 9 26 27 9 26 27 10 28 29 10 28 29 12 34 35 12 34 35 7 30 31 7 30 31 8 32 33 8 32 33 15 16 15 16 6 30 31 6 30 31 6 30 31 6 32 33 6 32 33 6 32 33 1 14 36 1 14 36 1 14 36 17 18 17 18 17 18 2 19 2 19 20 37 20 37 22 39 22 39 23 40 23 40 21 41 21 41 21 42 21 42 3 24 3 24 24 44 24 44 20 43 20 43 19 43 19 43 4 23 4 23 4 22 4 -56.4207 -179.6145 62.0961 174.5547 -3.8621 -58.3269 -176.9645 64.2869 0.9938 -178.8997 179.5132 -0.2945 -57.1261 -177.1661 64.3877 174.8298 54.7898 -63.6563 55.894 -65.6531 175.5549 -176.2052 62.2478 -56.5443 -81.0583 40.7899 158.5485 151.8829 -86.2689 31.4897 -56.071 -178.7971 63.1236 95.2653 -27.4608 -145.5401 56.521 -61.8717 -179.0003 -95.2435 146.3638 29.2352 48.7661 -135.3478 -162.7632 13.1229 56.7961 178.8948 -62.328 176.8279 -61.0734 57.7039 -65.8501 56.2485 175.0258 -56.1317 62.1165 179.7035 66.5685 -175.1834 -57.5964 -175.0612 -56.8131 60.774 160.54 -79.8288 41.4001 37.2456 156.8769 -81.8942 -78.5637 41.0676 162.2965 -178.4603 1.4372 60.7246 -119.3779 -60.0459 119.8516 -1.0497 177.3979 -177.1475 1.3001 -176.0247 4.9798 0.0473 -178.9482 -179.8172 -1.548 0.2829 178.5521 179.8759 -0.3246 -0.226 179.5736 176.8333 -1.7315 -1.5067 179.9285 -1.2141 179.8624 177.7877 -1.1358 179.8772 -0.2319 1.6341 -178.4749 0.123 179.8788 -179.673 0.0828 0.3127 -179.4724 178.8887 -0.8963 1.0256 -179.1915 179.9386 -0.2786 0.2021 -179.9812 -179.6949 0.1219 179.736 -0.0689 -0.0208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.21429999999975 AuxInfo=1/0/N:25,20,21,16,19,18,23,7,8,9,10,17,11,14,13,24,22,12,15,5,6,4,3,1,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,16.3,17.3,19.3/rA:49OOOONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s11;s6;s12;s2s13;s13;s14;s14;s15;s16;s19s20;s3s17;s18;s4s22s23;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s1;s17;s18;s19;s20;s21;s23;s25;s25;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.080608 0.000000 5.704190 6.488671 0.000000 6.237057 7.904375 2.779013 0.000000 3.716345 4.887842 5.623443 6.264369 0.000000 6.452184 2.823470 6.983287 7.953723 2.856450 0.000000 4.196734 4.149329 5.602017 6.855200 1.467865 2.463291 0.000000 4.837426 5.026890 6.898311 7.266890 1.468222 2.464678 2.403438 0.000000 5.649593 2.645537 5.814904 7.157881 2.472533 1.466098 1.530680 2.883419 0.000000 6.155596 3.913777 7.109302 7.564616 2.471858 1.468337 2.882628 1.530491 2.483580 0.000000 2.429760 6.281713 5.881956 6.365299 1.462411 4.233716 2.408360 2.408324 3.772622 3.771933 0.000000 1.426960 6.666165 4.881009 5.643106 2.467003 5.147164 2.900271 3.774265 4.283705 4.936703 1.533617 0.000000 7.834233 2.400299 7.884313 8.921949 4.251990 1.399416 3.750828 3.738062 2.478493 2.458719 5.631582 6.517152 0.000000 2.382253 6.557832 3.639064 4.130117 2.954335 5.485970 3.535439 4.282728 4.572326 5.189696 2.518092 1.512993 6.794738 0.000000 8.556918 1.362968 7.671488 8.900649 5.098257 2.453293 4.437996 4.860780 2.938110 3.563024 6.520538 7.174262 1.410336 7.255633 0.000000 8.722511 3.667396 9.250430 10.154713 5.147068 2.438232 4.773816 4.302187 3.721332 3.070660 6.422619 7.491785 1.409681 7.903783 2.415983 0.000000 3.419504 6.114000 2.381341 3.663747 3.634315 5.656351 3.778831 5.034419 4.515115 5.640009 3.591283 2.499846 6.831731 1.384160 7.027701 8.082182 0.000000 2.964085 7.295117 4.151967 3.655312 3.532951 6.106221 4.499297 4.568403 5.438823 5.496886 3.036888 2.500079 7.404996 1.384180 7.925704 8.435142 2.416049 0.000000 9.942266 2.377511 8.848576 10.078783 6.466136 3.727889 5.798128 6.115178 4.309638 4.741085 7.885655 8.564809 2.442037 8.640233 1.394953 2.789659 8.369352 9.289071 0.000000 10.085077 4.152587 10.247622 11.201631 6.504651 3.717975 6.058966 5.681286 4.877311 4.383126 7.804841 8.832418 2.441665 9.191183 2.789736 1.394889 9.272401 9.727305 2.415831 0.000000 10.634439 3.653178 10.068647 11.167333 7.068916 4.218930 6.490391 6.459112 5.113742 5.073100 8.448778 9.307291 2.819567 9.516809 2.416060 2.415945 9.398917 10.108818 1.394817 1.394758 0.000000 4.581584 6.480377 1.362168 2.394090 4.645812 6.422805 4.897665 5.921251 5.355389 6.333174 4.745075 3.781712 7.484295 2.397282 7.510368 8.780905 1.394935 2.789839 8.784964 9.893045 9.894865 0.000000 4.252260 7.604715 3.663857 2.381363 4.566741 6.822162 5.472575 5.530273 6.154087 6.205896 4.340390 3.781628 8.010861 2.397072 8.356557 9.106678 2.789698 1.394690 9.665119 10.320497 10.571405 2.416055 0.000000 4.917700 7.226353 2.394313 1.362286 5.040372 6.965962 5.640972 6.138264 6.117383 6.592330 5.048239 4.280863 8.047597 2.767870 8.162499 9.268613 2.415942 2.415783 9.426500 10.398939 10.469690 1.394934 1.394763 0.000000 9.168131 1.425838 6.756489 8.310910 6.181685 4.248275 5.402535 6.416772 3.957183 5.295595 7.539339 7.757779 3.684576 7.502617 2.378140 4.792254 6.848537 8.250220 2.689185 4.953879 4.083439 7.017597 8.391032 7.810266 0.000000 3.857609 4.424869 4.841610 6.410171 2.143558 3.363827 1.092156 3.378959 2.099699 3.869153 2.700989 2.563849 4.544170 3.093047 4.982714 5.677285 3.054766 4.283717 6.332928 6.892677 7.172572 4.246272 5.200723 5.185353 5.496500 0.000000 4.370866 4.735672 6.560743 7.865549 2.121014 2.782443 1.098426 2.677127 2.161355 3.290978 2.674657 3.300757 3.961157 4.278362 4.804996 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5.474296 7.796724 2.753522 2.114195 2.171498 3.295021 1.108522 2.687758 4.099353 4.515967 3.363210 4.990922 3.898108 4.576952 4.372998 6.395201 5.306096 5.828781 6.138419 5.403172 7.137814 6.734039 4.617969 2.477583 3.095655 4.029305 4.069876 1.787601 0.000000 6.318339 4.610547 4.754647 7.133526 2.716329 2.094810 3.238782 2.161202 2.659568 1.108982 4.074278 4.926205 3.339828 5.015796 4.477071 3.947204 4.158733 6.309654 5.723398 5.320205 6.084545 4.897796 6.817652 6.228739 5.999552 4.030542 3.963542 3.091514 2.468126 3.661231 2.436913 0.000000 7.112295 4.658838 6.255915 8.449492 3.444482 2.126657 3.887687 2.197782 3.393204 1.102185 4.657510 5.889962 2.650449 6.186210 3.995115 2.624164 5.554709 7.415711 4.938996 3.914920 4.917836 6.324365 8.007631 7.542191 6.049574 4.920932 4.157317 2.525377 2.539791 4.228071 3.685382 1.784820 0.000000 2.546582 6.586588 6.551220 7.563558 2.154288 4.606675 2.615737 2.975855 4.113439 4.337478 1.122110 2.190401 5.295583 3.488722 6.303551 5.531054 4.229451 4.425255 7.280162 6.644126 7.441677 5.556283 5.704440 6.194018 7.883265 2.800588 2.473017 2.872441 3.374510 4.751498 4.616110 4.802338 5.110334 0.000000 2.862145 7.280546 5.300654 6.187441 2.117879 4.818947 3.388777 2.530654 4.602941 4.010476 1.104555 2.175906 5.725591 2.671257 6.956348 5.846263 3.211867 3.521347 8.015402 7.089871 8.085251 4.323419 4.554053 4.901921 8.684890 3.741286 3.645749 2.796366 2.298109 5.512918 4.829157 4.248582 4.655910 1.790808 0.000000 2.120103 6.746022 5.200342 6.220337 2.644425 5.123370 2.854242 4.103504 4.045152 4.991688 2.183214 1.112855 6.220076 2.163120 7.003061 6.958258 2.837183 3.273008 8.240195 8.217812 8.794687 4.171536 4.474858 4.849645 7.913854 2.179428 3.507143 4.643828 4.433624 4.620401 3.957502 4.908420 6.025436 2.657114 3.069163 0.000000 7.524165 4.595239 8.116830 10.109256 4.165607 2.721287 4.227191 2.965260 3.989271 2.600790 5.113147 6.570520 2.179407 7.254072 3.437306 1.094191 6.973688 8.453917 3.901226 2.160973 3.424987 7.950871 9.276552 9.068108 5.875491 5.326458 3.913556 2.391902 3.577883 4.493925 4.756445 3.658532 2.116213 5.107109 5.173193 6.722897 0.000000 0.990092 8.167849 6.987594 7.374848 3.878943 6.513426 4.148068 5.039274 5.655541 6.326105 2.618216 2.022193 7.308523 3.282190 8.144473 7.709451 4.523197 3.695235 9.161740 8.798756 9.470538 5.739078 5.108272 5.988968 9.327116 3.693967 4.181619 5.115894 5.274235 6.138077 5.925139 6.556469 7.204599 2.264799 3.171674 2.393348 7.355255 0.000000 4.140144 6.627842 2.736861 4.595592 2.527881 4.471286 3.460045 3.353260 3.884883 3.787331 2.963763 2.724980 5.844487 2.171949 6.846138 6.552372 1.098559 3.428751 8.194438 7.957791 8.693264 2.180650 3.906140 3.449221 7.922785 3.464098 4.467312 4.377737 3.253392 4.831526 3.311736 3.176128 4.685806 4.034983 3.218680 2.764224 6.166175 4.736769 0.000000 2.287290 10.042256 5.327817 4.661176 5.057687 7.936893 5.973536 6.036321 7.211164 7.262569 3.900315 2.759181 9.055446 2.164774 10.099049 9.452039 3.426454 1.091675 11.289252 10.729697 11.587726 3.922514 2.184721 3.450657 11.307436 5.600837 6.463484 6.515119 5.712646 7.976381 7.042957 7.080998 8.062368 4.411081 3.772399 3.515064 8.880348 3.232727 4.324712 0.000000 10.318277 2.735257 11.138713 13.507028 7.197326 4.662959 6.162854 6.834203 5.190178 5.946205 8.345738 9.378368 3.472786 10.343335 2.175082 3.901690 10.018006 11.718338 1.094233 3.423161 2.170430 11.118560 12.673262 12.417987 2.514708 6.794688 5.760688 6.538751 7.823395 4.543120 5.940066 6.613368 5.956638 8.130830 8.962238 8.938081 4.995405 9.895003 8.996083 12.112751 0.000000 9.597314 5.331055 10.560881 12.579444 6.468620 4.653664 6.221933 5.395505 5.861028 4.962359 7.318218 8.790142 3.465653 9.622587 3.919712 2.171563 9.416538 10.809968 3.433739 1.095498 2.178332 10.421373 11.696667 11.535327 6.182219 7.248949 5.638887 4.658229 6.013139 5.988017 6.740850 5.970958 4.387748 7.070474 7.421775 8.877567 2.473918 9.264055 8.589666 11.145474 4.335242 0.000000 10.826791 4.654684 11.887962 14.111937 7.701849 5.389143 6.993764 6.953906 6.327996 6.264463 8.691106 9.995426 3.974475 10.962044 3.445697 3.442628 10.724419 12.256279 2.178876 2.183192 1.094803 11.807448 13.215762 13.027067 4.910543 7.846523 6.386619 6.358276 7.793096 6.014946 7.213237 7.157651 5.924911 8.374399 9.063633 9.816891 4.333350 10.383705 9.781569 12.590442 2.495080 2.525271 0.000000 4.731289 11.492041 4.583613 2.732379 6.583203 9.240500 7.689905 7.333867 8.647587 8.338741 5.750245 4.737404 10.495247 3.440592 11.607777 10.899679 3.906367 2.177981 12.875279 12.251306 13.181076 3.435943 1.098516 2.170933 12.777945 7.403214 8.377444 8.018056 6.742304 9.521309 8.227200 7.886889 9.025163 6.524878 5.396715 5.384458 10.247791 5.708638 5.004647 2.517442 13.728968 12.648192 14.223591 0.000000 10.547563 2.130731 10.456714 12.983592 7.359861 4.725432 6.284654 7.216292 4.956801 6.069704 8.673159 9.436810 4.082708 10.208101 2.761261 5.056564 9.665943 11.618035 2.829738 5.090210 4.145233 10.632695 12.434752 12.003852 1.107255 6.725414 6.269484 7.280440 8.170928 4.209526 5.312312 6.367639 6.251943 8.694742 9.379206 8.821138 6.069316 10.260615 8.588329 12.146804 2.330223 6.111520 4.654625 13.522261 0.000000 9.663453 2.046598 9.728600 12.175193 6.832323 4.661749 5.619984 7.050480 4.342947 6.054204 8.079817 8.576560 4.465022 9.346589 3.337289 5.729078 8.848013 10.733238 3.934553 6.096740 5.344046 9.835618 11.561343 11.172716 1.100358 5.784167 5.765741 7.269243 8.031373 3.429564 4.521969 6.188023 6.534035 8.141366 8.920073 7.806594 6.636101 9.394497 7.808041 11.244255 3.608615 7.182630 6.008534 12.633542 1.805258 0.000000 9.783794 2.135836 10.702237 13.051563 7.025958 4.829232 5.728766 7.122862 4.700176 6.295990 8.155464 8.850669 4.170706 9.832581 2.809577 5.174585 9.526321 11.211002 2.865600 5.210919 4.229080 10.650111 12.181231 11.944724 1.107795 6.011738 5.518393 7.059549 8.181280 3.723562 5.260870 6.728711 6.671861 7.987243 8.981323 8.171034 6.191826 9.360352 8.512464 11.598157 2.297855 6.243524 4.726655 13.236799 1.808971 1.804891 0.000000 6.253594 7.826162 0.989889 3.698014 4.641070 5.776574 5.544792 4.974451 5.488268 4.918468 5.203757 4.954412 7.160965 3.928483 8.126766 7.851304 2.517672 4.686808 9.478287 9.243398 9.987097 1.973245 4.411668 3.246384 9.032775 5.630366 6.587655 6.079974 4.592042 6.409619 4.645086 3.938069 5.523203 6.308452 5.183444 5.010525 7.439355 6.972420 2.356679 5.762220 10.253775 9.848458 11.069990 5.374867 9.510619 8.815097 9.820340 0.000000 6.642256 11.988067 3.698222 0.989821 7.489740 9.720399 8.654514 8.027847 9.272947 8.701715 7.056721 6.219401 11.057504 4.709367 12.172928 11.508102 4.421895 3.937521 13.490335 12.899024 13.834253 3.248866 2.532592 1.974383 13.253627 8.476327 9.507500 8.891010 7.320302 10.203550 8.642649 8.011823 9.273519 8.024561 6.661468 6.724141 10.853923 7.630114 5.388923 4.663291 14.341313 13.316829 14.902116 2.359135 13.874861 13.041788 13.878680 4.676774 0.000000 0.4719648 0.0822964 0.0793203 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= 282 283 283 283 285 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 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= 19701 NPrTT= 100278 LenC2= 15884 LenP2D= 48782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.64D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 279 279 279 279 279 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1146.81778162102 -1146.92797348779 -0.110191866772 -1147.19997931411 -0.272005826321 -1147.22121161952 -0.021232305409 -1147.24002785457 -0.018816235048 -1147.24263362728 -0.002605772705 -1147.24267919417 -0.000045566890 -1147.24268983618 -0.000010642008 -1147.24223967378 0.000450162390 -1147.24224002042 -0.000000346639 -1147.24224054841 -0.000000527988 -1147.24224114789 -0.000000599475 -1147.24224117224 -0.000000024357 -1147.24224117404 -0.000000001792 -1147.24224117459 -0.000000000558 -1147.24224117449 0.000000000105 -1147.24224117 16 1.143467977044e+03 -7.085690202431e+03 2.591468546185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072608. IVT= 289232 IEndB= 289232 NGot= 4160749568 MDV= 3168042261 LenX= 3168042261 LenY= 3167953016 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.71150816e-01 5.44952168e-01 2.18946321e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032564832 0.012266197 -0.007178998 -0.033472400 -0.004748970 0.003490769 -0.007073660 -0.034579306 -0.002657594 -0.004968781 -0.035050600 0.001982893 -0.004978759 -0.000513997 -0.001563985 0.000996881 0.010767372 0.005552823 0.011882302 -0.009740155 -0.001035454 0.002466039 -0.009077036 -0.008125188 -0.010432892 0.006035179 -0.006203878 -0.004519161 0.003474735 0.004675593 -0.001988824 -0.006573909 0.000706703 0.004033531 -0.011666473 -0.005810767 -0.002383209 0.006914671 -0.000367350 0.013180013 0.027410587 0.019266263 0.022705322 -0.004609209 0.000340100 0.000062266 0.003311273 -0.002741022 -0.002881002 -0.001697581 -0.004488725 -0.008007266 0.002451332 -0.016334591 0.019272577 0.000737605 -0.000996955 0.007233538 0.005895761 -0.004874977 0.011198369 -0.000344416 -0.001794997 0.004963735 0.009614806 0.006115471 0.001934791 0.011679689 0.001008127 -0.001040364 0.010639005 -0.006298976 -0.011145224 -0.016518965 0.006221018 -0.008209201 -0.001573058 0.000641069 0.005400499 0.012145942 0.007126948 0.007123813 0.011145834 0.005887279 -0.005666286 0.000854954 -0.004335157 0.005031659 -0.002169681 0.000163001 -0.003405891 -0.007301764 0.001155660 -0.006881647 -0.006008320 -0.007052083 0.006679027 0.000986903 0.000231780 0.005315801 0.013695696 0.010076849 -0.003976143 -0.002803610 -0.005403440 0.011949279 -0.008987018 0.004393743 -0.004724970 0.004576722 0.000354094 0.002056126 0.016993524 0.007692709 0.002898725 -0.000532786 0.007166842 0.000711153 0.005972290 0.000352692 -0.004469108 -0.005833788 0.001983243 0.004462980 0.004458383 -0.001720012 0.005858165 -0.002787548 -0.000175091 -0.003876643 -0.002000324 -0.007002342 0.007637175 -0.003384480 -0.004161282 -0.006783490 0.000889507 0.000666436 0.009074154 -0.001457421 0.002954602 0.005927153 -0.002657651 0.013462696 -0.006605318 -0.000299902 -0.013346538 0.035050600 0.009243782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1147.27862286449 -1147.27863625640 -0.000013391907 -1147.27863618540 0.000000071002 -1147.27863633431 -0.000000148911 -1147.27863634574 -0.000000011432 -1147.27863634951 -0.000000003767 -1147.27863634963 -0.000000000120 -1147.27863634971 -0.000000000089 -1147.27863635 8 1.141693068689e+03 -6.962595687070e+03 2.530893044437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072608. IVT= 289232 IEndB= 289232 NGot= 4160749568 MDV= 3168042261 LenX= 3168042261 LenY= 3167953016 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792498 -18.782029 -18.781568 -18.764439 -14.010661 -14.001929 -9.958399 -9.958209 -9.957662 -9.957274 -9.953175 -9.943087 -9.931322 -9.928372 -9.927736 -9.925844 -9.922793 -9.903788 -9.901282 -9.900214 -9.896755 -9.895955 -9.895430 -9.895340 -9.889285 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1.051116 1.055964 1.069745 1.085248 1.097483 1.104607 1.112216 1.123450 1.133457 1.135557 1.150233 1.158546 1.166372 1.174401 1.190965 1.221558 1.240968 1.267628 1.273407 1.298953 1.322256 1.339598 1.355692 1.368013 1.385145 1.456304 1.468643 1.518844 1.553604 1.573450 1.721907 1.740767 1.759128 1.791330 22.289022 22.296505 22.503013 22.514660 22.541628 22.560770 22.572616 22.583842 22.591469 22.603692 22.629464 22.648984 22.668711 22.672081 22.675138 22.692783 22.714386 22.786565 22.796852 31.533311 31.569445 41.520778 41.530651 41.534493 41.562331 29.116533 29.116934 29.116952 29.118279 22.047400 22.049223 15.956296 15.959267 15.956413 15.955845 15.958324 15.956490 15.957330 15.957131 15.957665 15.957512 15.957052 15.954764 15.954683 15.954843 15.954743 15.955490 15.956183 15.953378 15.954753 2.518602 2.523752 2.648514 2.508451 1.703974 1.847530 1.587700 1.560555 1.596513 1.494382 1.667714 1.670874 1.729618 1.680523 1.670614 1.673986 1.481827 1.563884 1.570517 1.526981 1.504332 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1.706525 1.846873 2.086284 2.073649 1.915512 1.686019 1.859749 1.780841 2.071685 2.105528 2.441690 1.740067 1.845161 1.864539 1.908908 1.931220 1.913352 2.182416 1.820058 2.196535 1.849607 1.836730 2.023843 2.160208 2.039788 2.157272 2.081300 2.273224 1.839874 2.143913 1.901996 1.963659 1.987852 1.830218 1.862723 1.953487 1.934621 2.263514 2.334948 2.233431 2.854080 2.488172 2.889544 1.932089 2.516001 2.007255 2.382098 2.254292 2.490613 2.345468 2.353135 2.628645 2.797342 2.517866 2.421890 2.644162 2.619328 2.638140 2.602148 2.580642 2.719310 2.798755 2.975394 2.777118 2.710119 2.755017 2.895554 2.961100 2.851443 2.809320 2.794510 2.765291 2.909297 2.823596 2.975944 2.909389 2.896197 2.866767 2.898891 2.727257 2.736473 2.839862 2.856367 2.699702 2.747201 2.870924 2.706836 2.671447 2.819905 2.700129 2.821498 2.781379 2.769740 2.813914 2.929227 2.774503 2.776644 2.780941 2.816445 2.779004 2.857488 2.812761 2.829909 2.871629 2.953545 2.875640 3.088933 3.037643 2.936194 3.208976 3.800095 4.184968 4.997873 5.106161 4.870889 5.423073 57.409504 57.409400 57.401409 57.390651 57.413693 57.406331 57.412033 57.409752 57.402375 57.401870 57.390168 57.392048 57.388790 57.387393 57.394728 57.397723 57.398027 57.382151 57.383530 80.071825 80.070357 105.847366 105.844925 105.846138 105.841633 1.141693068689D+03 PT16264.600S Thu Jun 8 11:27:11 2017 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.434267 -0.262336 -0.402735 -0.396942 -0.040147 -0.196679 -0.390457 -0.364739 -0.376680 -0.414305 -0.438130 -0.330245 0.337334 0.766142 0.229250 -0.377582 -0.694428 -0.413128 -0.362149 -0.239487 -0.286549 0.218731 -0.413043 0.181906 -0.563350 0.201758 0.194590 0.190087 0.211814 0.208382 0.232727 0.223824 0.214517 0.178168 0.245763 0.215999 0.239262 0.331933 0.219730 0.238556 0.244921 0.226406 0.225643 0.219682 0.226355 0.245792 0.221501 0.352657 0.353949 0.00000 -14.00193 -9.95840 -9.95821 -9.95766 -9.95727 -9.95317 -9.94309 -9.93132 -9.92837 -9.92774 -9.92584 -9.92279 -9.90379 -9.90128 -9.90021 -9.89675 -9.89595 -9.89543 -9.89534 -9.88929 -0.96779 -0.96656 -0.95182 -0.93370 -0.87379 -0.83689 -0.76824 -0.76308 -0.70456 -0.69988 -0.68520 -0.67476 -0.66542 -0.65436 -0.63322 -0.60978 -0.58990 -0.57847 -0.55890 -0.54414 -0.53484 -0.52438 -0.50878 -0.48795 -0.47847 -0.47404 -0.46326 -0.45729 -0.43489 -0.42984 -0.42303 -0.41655 -0.41015 -0.40867 -0.40665 -0.40313 -0.39987 -0.39015 -0.38245 -0.37854 -0.37136 -0.36618 -0.35939 -0.35643 -0.34567 -0.33283 -0.33187 -0.32905 -0.32393 -0.31883 -0.31470 -0.30934 -0.30433 -0.30146 -0.29814 -0.28378 -0.27926 -0.27398 -0.27197 -0.26998 -0.24194 -0.22659 -0.20186 -0.19997 -0.18159 -0.17136 -0.15517 -0.02657 -0.02576 -0.01912 -0.01133 0.02957 0.03495 0.03799 0.04788 0.06687 0.07839 0.08437 0.08775 0.08967 0.09422 0.09884 0.10279 0.11075 0.11425 0.12232 0.12674 0.13055 0.13317 0.13646 0.14498 0.14554 0.14958 0.15364 0.16134 0.16350 0.16599 0.16756 0.17144 0.17426 0.17976 0.18602 0.18974 0.19112 0.19438 0.20199 0.20963 0.21621 0.22407 0.23019 0.23735 0.23971 0.24475 0.24520 0.25521 0.26072 0.26582 0.27134 0.27630 0.28508 0.28993 0.29168 0.29900 0.30260 0.30719 0.31142 0.31906 0.32003 0.32735 0.33713 0.34370 0.34656 0.34834 0.35564 0.35964 0.36706 0.36836 0.37317 0.38021 0.38320 0.38752 0.39348 0.39496 0.39813 0.40637 0.41355 0.41579 0.42119 0.42393 0.42486 0.42961 0.43273 0.43536 0.43816 0.44526 0.45043 0.45835 0.46495 0.47663 0.48864 0.49176 0.49658 0.50555 0.51771 0.53555 0.54042 0.54434 0.55403 0.56453 0.57187 0.58979 0.60154 0.61319 0.62489 0.63342 0.63877 0.64443 0.66064 0.67192 0.67568 0.69041 0.69853 0.71087 0.71652 0.71978 0.74099 0.74915 0.77477 0.77886 0.79991 0.80650 0.82151 0.83601 0.84416 0.85733 0.85784 0.88268 0.89770 0.90112 0.90685 0.91762 0.92288 0.92857 0.93738 0.95518 0.95904 0.97734 0.98941 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1.36726147e+00 5.24368200e-01 1.02475630e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4752 1.3328 2.6047 4.5429 -145.4733 -146.9305 -142.9440 -13.6177 6.1443 -9.3405 -0.3573 -1.8146 2.1719 -13.6177 6.1443 -9.3405 0.3167 -41.1496 68.3752 57.0915 24.0284 44.1373 60.4453 -1.2807 40.7491 -6.5334 -12222.8311 -1668.2335 -1544.7167 -157.5189 -108.4643 343.1162 -26.5452 -831.4676 -77.8951 -2878.0700 -2665.3499 -495.3520 -432.5210 -304.5282 2.9359 0 -1147.2786363 8.125E-9 1.981E-5 -0.2656809,-1.3490834,1.6147642,-10.1244179,4.5681664,-6.9444178 C01 [X(C19H24N2O4)] 1.3672615 0.5243682 1.0247563 @ -0.000064263 0.000025846 0.000032877 -0.000015575 -0.000026532 0.000010872 0.000001650 0.000030788 0.000011344 0.000005674 0.000010244 0.000018351 -0.000002509 -0.000022895 -0.000001117 0.000053328 0.000039597 0.000004147 0.000006054 -0.000011781 -0.000006530 0.000023443 -0.000003203 -0.000002487 -0.000009077 -0.000010383 0.000004736 -0.000029049 -0.000010340 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0.000002646 -0.000001790 0.000021851 0.000012106 -0.000010692 0.000003453 0.000001260 -0.000001638 0.000017002 0.000003980 0.000002364 -0.000003462 -0.000002729 0.000002947 -0.000002867 -0.000004277 -0.000004395 -0.000002390 -0.000004237 -0.000000395 -0.000004798 -0.000001968 -0.000006748 0.000002582 -0.000003556 0.000007166 -0.000000855 0.000006016 0.000004385 0.000006466 0.000005372 0.000000906 -0.000007839 -0.000004791 0.000011154 0.000001746 0.000001675 0.000001178 320.21429999999975 AuxInfo=1/0/N:25,20,21,16,19,18,23,7,8,9,10,17,11,14,13,24,22,12,15,5,6,4,3,1,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,16.3,17.3,19.3/rA:49OOOONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s11;s6;s12;s2s13;s13;s14;s14;s15;s16;s19s20;s3s17;s18;s4s22s23;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s1;s17;s18;s19;s20;s21;s23;s25;s25;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000071684 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:25,20,21,16,19,18,23,7,8,9,10,17,11,14,13,24,22,12,15,5,6,4,3,1,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,16.3,17.3,19.3/rA:49OOOONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s11;s6;s12;s2s13;s13;s14;s14;s15;s16;s19s20;s3s17;s18;s4s22s23;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s1;s17;s18;s19;s20;s21;s23;s25;s25;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4950.inp" -scrdir="/scratch/" chk=000071684-Freq.chk nprocshared=8 mem=31GB #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 000071684 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000325 0.000072 0.075528 0.024705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.188145e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2142.7309468611 298 696 298 92 92 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 0 320.21429999999975 AuxInfo=1/0/N:25,20,21,16,19,18,23,7,8,9,10,17,11,14,13,24,22,12,15,5,6,4,3,1,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,16.3,17.3,19.3/rA:49OOOONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s11;s6;s12;s2s13;s13;s14;s14;s15;s16;s19s20;s3s17;s18;s4s22s23;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s1;s17;s18;s19;s20;s21;s23;s25;s25;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.433148 0.000000 6.174932 8.723273 0.000000 6.405279 11.133536 2.714760 0.000000 3.775733 5.254020 5.125509 6.807355 0.000000 6.588698 2.799883 6.595866 8.888096 2.915808 0.000000 4.316542 4.155151 6.140313 7.958060 1.487776 2.491917 0.000000 4.944848 5.229376 5.513844 7.312972 1.487628 2.512852 2.454088 0.000000 5.754613 2.861904 6.269720 8.469520 2.497674 1.482012 1.546024 2.908608 0.000000 6.230996 4.244461 5.666406 7.877108 2.480229 1.474989 2.871915 1.547783 2.429051 0.000000 2.476165 6.547293 5.433591 6.536185 1.480851 4.325919 2.471744 2.475417 3.833359 3.825355 0.000000 1.473054 7.321974 5.018962 5.778041 2.534014 5.358272 3.228149 3.812303 4.530251 4.954255 1.560352 0.000000 7.527569 2.422012 7.978254 10.241298 4.004469 1.415923 3.403332 3.410108 2.535366 2.513204 5.263049 6.436108 0.000000 2.415394 8.135882 3.766038 4.253421 3.261720 5.989568 4.255318 4.306575 5.279918 5.319162 2.576240 1.525266 7.218503 0.000000 8.447729 1.413512 8.993053 11.338651 5.113092 2.491111 4.189894 4.758027 3.125663 3.824719 6.359165 7.392594 1.441322 8.255757 0.000000 7.951560 3.709234 8.603017 10.730866 4.532194 2.484234 4.234980 3.571152 3.733858 2.938644 5.599655 6.972904 1.424974 7.752514 2.438322 0.000000 3.750936 7.682266 2.473705 3.712841 3.207743 5.489488 4.253769 4.051538 4.892737 4.718610 3.150032 2.545428 6.831086 1.418809 7.871494 7.448016 0.000000 2.706117 9.542205 4.236170 3.766585 4.587115 7.368454 5.604408 5.523336 6.686317 6.619446 3.670438 2.561516 8.574122 1.412014 9.640033 9.025624 2.439352 0.000000 9.547841 2.480422 10.340279 12.666256 6.317533 3.779781 5.406509 5.837988 4.492512 4.977858 7.467963 8.588595 2.483174 9.522768 1.410895 2.807499 9.199841 10.885244 0.000000 9.130939 4.236049 10.004197 12.129510 5.871489 3.782219 5.457761 4.931201 4.945030 4.339239 6.850318 8.246327 2.484259 9.102365 2.824308 1.412407 8.848439 10.357942 2.434884 0.000000 9.868583 3.767689 10.805134 13.038052 6.651056 4.294451 5.957349 5.921415 5.258161 5.196284 7.693859 8.980362 2.879709 9.912467 2.457544 2.444713 9.644739 11.221404 1.415280 1.408321 0.000000 4.873915 8.740542 1.406122 2.416905 4.497746 6.527341 5.586763 5.109640 6.053494 5.622320 4.466532 3.851079 7.895972 2.462585 8.955496 8.479023 1.410116 2.830869 10.294970 9.888627 10.724368 0.000000 4.118649 10.413494 3.706363 2.481512 5.563670 8.170499 6.671437 6.338659 7.576196 7.290061 4.844221 3.856157 9.444657 2.447591 10.544315 9.893965 2.807856 1.413793 11.826315 11.260410 12.163015 2.441356 0.000000 5.028655 10.073646 2.414983 1.405256 5.544960 7.823018 6.681804 6.180094 7.323772 6.876727 5.183533 4.374332 9.162184 2.849231 10.256120 9.666409 2.450830 2.459958 11.576829 11.064414 11.954092 1.422164 1.411369 0.000000 9.644723 1.463265 9.947832 12.391225 6.650149 4.259048 5.459058 6.689327 4.213591 5.690347 7.901169 8.583691 3.758611 9.425802 2.461233 4.895903 8.974900 10.826236 2.860942 5.109753 4.273339 10.012916 11.701822 11.351910 0.000000 3.880658 4.646857 6.157658 7.823103 2.123957 3.438523 1.106309 3.406768 2.175023 3.862301 2.678298 2.880882 4.357415 3.993290 4.936293 5.283642 4.139173 5.294688 6.156732 6.454754 6.834573 5.500456 6.413502 6.516709 5.797711 0.000000 4.568584 4.188345 7.154642 8.858354 2.160671 2.790542 1.120488 2.766925 2.186815 3.315123 2.785460 3.762464 3.247796 4.983595 3.975825 3.866891 5.175807 6.245438 4.994114 4.929364 5.414679 6.533422 7.408841 7.549019 5.438782 1.797230 0.000000 5.197243 5.338885 6.582960 8.234325 2.164944 2.829963 2.783216 1.118898 3.371164 2.193129 2.784917 4.301589 3.277004 5.023198 4.628387 3.090419 4.994394 6.158181 5.508201 4.315175 5.391670 6.095844 7.079800 7.069191 6.766317 3.790697 2.627242 0.000000 5.011083 6.233825 5.006036 6.630746 2.116134 3.454970 3.400893 1.105976 3.885364 2.183999 2.687236 3.918249 4.364770 4.075608 5.752705 4.363612 3.752628 5.137670 6.803114 5.686804 6.786783 4.609741 5.790867 5.580824 7.696681 4.222663 3.779778 1.799789 0.000000 6.360995 2.135324 7.206463 9.407665 3.452594 2.122195 2.192016 3.908029 1.098220 3.383269 4.651942 5.252574 2.663191 6.126624 2.716868 3.989929 5.818108 7.518513 4.025144 4.984644 5.004591 6.994979 8.461670 8.252260 3.333161 2.527765 2.505422 4.193597 4.932729 0.000000 5.863275 3.380080 5.474296 7.796723 2.753521 2.114196 2.171498 3.295021 1.108522 2.687757 4.099352 4.515967 3.363210 4.990922 3.898108 4.576952 4.372997 6.395201 5.306096 5.828781 6.138420 5.403171 7.137814 6.734039 4.617970 2.477583 3.095655 4.029305 4.069875 1.787602 0.000000 6.318339 4.610547 4.754648 7.133526 2.716329 2.094810 3.238782 2.161203 2.659568 1.108982 4.074278 4.926205 3.339828 5.015797 4.477070 3.947204 4.158733 6.309655 5.723398 5.320205 6.084545 4.897796 6.817652 6.228739 5.999552 4.030542 3.963542 3.091514 2.468126 3.661231 2.436912 0.000000 7.112294 4.658839 6.255915 8.449491 3.444482 2.126658 3.887686 2.197782 3.393204 1.102186 4.657510 5.889961 2.650449 6.186210 3.995115 2.624163 5.554709 7.415711 4.938997 3.914920 4.917837 6.324365 8.007631 7.542192 6.049575 4.920932 4.157318 2.525376 2.539791 4.228072 3.685383 1.784821 0.000000 2.546581 6.586589 6.551221 7.563557 2.154288 4.606675 2.615738 2.975855 4.113440 4.337478 1.122110 2.190401 5.295583 3.488722 6.303551 5.531054 4.229451 4.425255 7.280162 6.644126 7.441677 5.556284 5.704440 6.194018 7.883266 2.800588 2.473017 2.872441 3.374510 4.751499 4.616110 4.802338 5.110334 0.000000 2.862144 7.280546 5.300655 6.187441 2.117879 4.818947 3.388777 2.530654 4.602941 4.010476 1.104555 2.175905 5.725591 2.671256 6.956348 5.846262 3.211866 3.521347 8.015402 7.089871 8.085251 4.323419 4.554054 4.901921 8.684890 3.741285 3.645748 2.796366 2.298109 5.512919 4.829157 4.248583 4.655910 1.790807 0.000000 2.120103 6.746022 5.200342 6.220336 2.644424 5.123370 2.854242 4.103504 4.045152 4.991688 2.183214 1.112856 6.220076 2.163120 7.003061 6.958258 2.837182 3.273009 8.240195 8.217812 8.794687 4.171536 4.474858 4.849645 7.913854 2.179427 3.507143 4.643828 4.433623 4.620402 3.957501 4.908420 6.025435 2.657114 3.069163 0.000000 7.524164 4.595239 8.116830 10.109255 4.165607 2.721287 4.227190 2.965260 3.989271 2.600789 5.113146 6.570519 2.179407 7.254072 3.437307 1.094191 6.973687 8.453917 3.901226 2.160974 3.424988 7.950871 9.276552 9.068108 5.875492 5.326457 3.913556 2.391902 3.577882 4.493924 4.756445 3.658531 2.116212 5.107108 5.173193 6.722896 0.000000 0.990092 8.167849 6.987594 7.374847 3.878942 6.513427 4.148068 5.039274 5.655541 6.326105 2.618216 2.022193 7.308523 3.282190 8.144473 7.709451 4.523196 3.695234 9.161740 8.798757 9.470538 5.739078 5.108272 5.988967 9.327117 3.693966 4.181619 5.115894 5.274235 6.138077 5.925139 6.556470 7.204599 2.264799 3.171674 2.393348 7.355255 0.000000 4.140144 6.627842 2.736862 4.595592 2.527881 4.471287 3.460045 3.353260 3.884883 3.787330 2.963764 2.724980 5.844487 2.171950 6.846137 6.552371 1.098559 3.428752 8.194438 7.957792 8.693264 2.180650 3.906140 3.449222 7.922785 3.464097 4.467311 4.377737 3.253392 4.831526 3.311735 3.176128 4.685806 4.034983 3.218681 2.764224 6.166174 4.736768 0.000000 2.287289 10.042256 5.327818 4.661176 5.057686 7.936893 5.973536 6.036320 7.211163 7.262568 3.900315 2.759180 9.055446 2.164773 10.099048 9.452038 3.426453 1.091675 11.289252 10.729698 11.587726 3.922514 2.184722 3.450657 11.307436 5.600836 6.463484 6.515119 5.712646 7.976381 7.042957 7.080999 8.062367 4.411081 3.772399 3.515064 8.880347 3.232726 4.324712 0.000000 10.318276 2.735256 11.138713 13.507027 7.197326 4.662959 6.162854 6.834204 5.190178 5.946205 8.345738 9.378368 3.472786 10.343336 2.175082 3.901691 10.018005 11.718338 1.094233 3.423161 2.170430 11.118560 12.673262 12.417988 2.514708 6.794688 5.760688 6.538751 7.823395 4.543119 5.940067 6.613368 5.956639 8.130831 8.962238 8.938081 4.995405 9.895003 8.996083 12.112750 0.000000 9.597314 5.331055 10.560881 12.579443 6.468620 4.653663 6.221932 5.395505 5.861028 4.962360 7.318217 8.790141 3.465653 9.622587 3.919713 2.171563 9.416538 10.809968 3.433739 1.095498 2.178333 10.421373 11.696667 11.535326 6.182220 7.248948 5.638888 4.658228 6.013139 5.988017 6.740850 5.970958 4.387748 7.070474 7.421775 8.877567 2.473918 9.264055 8.589666 11.145474 4.335242 0.000000 10.826790 4.654683 11.887962 14.111936 7.701849 5.389143 6.993764 6.953906 6.327996 6.264463 8.691106 9.995425 3.974475 10.962044 3.445697 3.442629 10.724418 12.256279 2.178875 2.183192 1.094802 11.807447 13.215762 13.027067 4.910543 7.846523 6.386619 6.358275 7.793096 6.014946 7.213237 7.157650 5.924911 8.374399 9.063633 9.816891 4.333350 10.383705 9.781569 12.590441 2.495080 2.525271 0.000000 4.731290 11.492042 4.583613 2.732379 6.583203 9.240500 7.689906 7.333867 8.647588 8.338741 5.750246 4.737405 10.495247 3.440592 11.607777 10.899679 3.906367 2.177981 12.875279 12.251307 13.181077 3.435944 1.098516 2.170933 12.777946 7.403214 8.377444 8.018056 6.742304 9.521310 8.227200 7.886890 9.025163 6.524879 5.396715 5.384459 10.247790 5.708637 5.004648 2.517443 13.728969 12.648192 14.223591 0.000000 10.547563 2.130731 10.456715 12.983592 7.359861 4.725432 6.284653 7.216292 4.956801 6.069705 8.673158 9.436810 4.082708 10.208101 2.761261 5.056564 9.665943 11.618036 2.829738 5.090210 4.145233 10.632696 12.434753 12.003852 1.107255 6.725414 6.269485 7.280440 8.170928 4.209525 5.312313 6.367639 6.251944 8.694743 9.379206 8.821138 6.069317 10.260616 8.588329 12.146803 2.330223 6.111520 4.654625 13.522261 0.000000 9.663452 2.046598 9.728601 12.175192 6.832324 4.661748 5.619983 7.050480 4.342946 6.054204 8.079816 8.576560 4.465021 9.346589 3.337288 5.729078 8.848012 10.733239 3.934553 6.096740 5.344046 9.835617 11.561343 11.172716 1.100358 5.784167 5.765741 7.269243 8.031372 3.429563 4.521969 6.188022 6.534036 8.141367 8.920073 7.806593 6.636101 9.394497 7.808040 11.244255 3.608614 7.182630 6.008533 12.633543 1.805257 0.000000 9.783794 2.135836 10.702237 13.051563 7.025958 4.829232 5.728766 7.122862 4.700176 6.295991 8.155464 8.850669 4.170706 9.832582 2.809578 5.174586 9.526321 11.211003 2.865601 5.210919 4.229080 10.650111 12.181231 11.944725 1.107795 6.011738 5.518393 7.059549 8.181280 3.723561 5.260871 6.728711 6.671862 7.987244 8.981323 8.171034 6.191826 9.360352 8.512464 11.598157 2.297855 6.243524 4.726655 13.236800 1.808971 1.804891 0.000000 6.253594 7.826162 0.989889 3.698014 4.641071 5.776575 5.544792 4.974451 5.488268 4.918467 5.203757 4.954412 7.160965 3.928483 8.126765 7.851304 2.517673 4.686808 9.478287 9.243398 9.987098 1.973244 4.411668 3.246384 9.032775 5.630366 6.587655 6.079974 4.592042 6.409620 4.645086 3.938069 5.523203 6.308452 5.183444 5.010525 7.439355 6.972420 2.356679 5.762221 10.253775 9.848458 11.069990 5.374867 9.510620 8.815097 9.820340 0.000000 6.642256 11.988068 3.698223 0.989821 7.489740 9.720400 8.654514 8.027847 9.272948 8.701715 7.056721 6.219402 11.057504 4.709368 12.172928 11.508102 4.421896 3.937521 13.490336 12.899024 13.834253 3.248867 2.532592 1.974384 13.253628 8.476328 9.507500 8.891011 7.320302 10.203552 8.642649 8.011824 9.273519 8.024562 6.661469 6.724141 10.853923 7.630114 5.388924 4.663291 14.341314 13.316829 14.902117 2.359135 13.874862 13.041789 13.878681 4.676775 0.000000 C19H24N2O4 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 0 320.21429999999975 AuxInfo=1/0/N:25,20,21,16,19,18,23,7,8,9,10,17,11,14,13,24,22,12,15,5,6,4,3,1,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,16.3,17.3,19.3/rA:49OOOONNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s1s11;s6;s12;s2s13;s13;s14;s14;s15;s16;s19s20;s3s17;s18;s4s22s23;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s1;s17;s18;s19;s20;s21;s23;s25;s25;s25;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4719648 0.0822964 0.0793203 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= 19701 NPrTT= 100278 LenC2= 15884 LenP2D= 48782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.64D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 279 279 279 279 279 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1146.88965780998 -1146.97935762506 -0.089699815080 -1147.22857528368 -0.249217658621 -1147.25274459305 -0.024169309365 -1147.27512459767 -0.022380004618 -1147.27854256451 -0.003417966841 -1147.27860950054 -0.000066936034 -1147.27863015521 -0.000020654669 -1147.27856675657 0.000063398640 -1147.27856570758 0.000001048993 -1147.27856762414 -0.000001916566 -1147.27856771866 -0.000000094518 -1147.27856775775 -0.000000039085 -1147.27856775909 -0.000000001342 -1147.27856775921 -0.000000000123 -1147.27856775929 -0.000000000083 -1147.27856775922 0.000000000076 -1147.27856776 17 1.141693407937e+03 -6.962596181102e+03 2.530893258544e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1006073104. IVT= 289728 IEndB= 289728 NGot= 4160749568 MDV= 3168041765 LenX= 3168041765 LenY= 3167952520 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 4160748776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1005797869. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 5.60D+02 1.07D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.49D+02 1.98D+00. 147 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 5.00D-01 6.25D-02. 147 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 2.74D-04 1.57D-03. 92 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 3.22D-08 1.50D-05. 7 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 3.74D-12 1.95D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 1.92D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 690 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.737 12.628 201.774 5.201 -6.315 189.281 535.919 42.037 393.862 10.935 -18.328 350.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4357.900S Thu Jun 8 11:36:33 2017 -18.79249 -18.78203 -18.78157 -18.76443 -14.01066 -14.00191 -9.95839 -9.95820 -9.95766 -9.95727 -9.95318 -9.94308 -9.93132 -9.92838 -9.92773 -9.92584 -9.92279 -9.90379 -9.90128 -9.90022 -9.89675 -9.89595 -9.89542 -9.89535 -9.88928 -0.96779 -0.96656 -0.95182 -0.93369 -0.87379 -0.83689 -0.76823 -0.76307 -0.70456 -0.69987 -0.68520 -0.67476 -0.66542 -0.65436 -0.63322 -0.60978 -0.58990 -0.57846 -0.55890 -0.54414 -0.53484 -0.52438 -0.50878 -0.48795 -0.47846 -0.47404 -0.46326 -0.45728 -0.43488 -0.42984 -0.42303 -0.41655 -0.41015 -0.40867 -0.40665 -0.40313 -0.39987 -0.39015 -0.38245 -0.37854 -0.37137 -0.36618 -0.35939 -0.35643 -0.34567 -0.33283 -0.33187 -0.32905 -0.32393 -0.31883 -0.31470 -0.30934 -0.30433 -0.30146 -0.29814 -0.28378 -0.27925 -0.27398 -0.27196 -0.26998 -0.24194 -0.22659 -0.20187 -0.19998 -0.18159 -0.17135 -0.15517 -0.02657 -0.02576 -0.01912 -0.01134 0.02958 0.03495 0.03800 0.04788 0.06687 0.07839 0.08437 0.08776 0.08967 0.09422 0.09885 0.10279 0.11075 0.11425 0.12232 0.12674 0.13054 0.13317 0.13646 0.14498 0.14554 0.14957 0.15363 0.16133 0.16349 0.16599 0.16756 0.17143 0.17426 0.17976 0.18601 0.18974 0.19112 0.19438 0.20198 0.20963 0.21620 0.22406 0.23017 0.23735 0.23968 0.24471 0.24517 0.25522 0.26070 0.26582 0.27134 0.27631 0.28506 0.28996 0.29167 0.29901 0.30260 0.30722 0.31142 0.31907 0.31999 0.32735 0.33713 0.34370 0.34661 0.34834 0.35562 0.35963 0.36707 0.36833 0.37318 0.38022 0.38321 0.38751 0.39347 0.39495 0.39815 0.40638 0.41355 0.41581 0.42117 0.42394 0.42486 0.42967 0.43273 0.43533 0.43813 0.44525 0.45043 0.45837 0.46495 0.47663 0.48864 0.49176 0.49658 0.50554 0.51772 0.53554 0.54044 0.54432 0.55404 0.56454 0.57186 0.58979 0.60154 0.61320 0.62489 0.63341 0.63877 0.64443 0.66065 0.67189 0.67563 0.69039 0.69850 0.71087 0.71650 0.71978 0.74097 0.74915 0.77475 0.77884 0.79991 0.80649 0.82152 0.83602 0.84418 0.85733 0.85783 0.88269 0.89771 0.90112 0.90684 0.91761 0.92288 0.92858 0.93738 0.95517 0.95904 0.97734 0.98941 0.99614 1.00334 1.01166 1.02708 1.03608 1.03855 1.05111 1.05598 1.06975 1.08526 1.09750 1.10462 1.11213 1.12345 1.13347 1.13551 1.15021 1.15853 1.16634 1.17437 1.19096 1.22156 1.24097 1.26764 1.27342 1.29894 1.32225 1.33961 1.35569 1.36801 1.38514 1.45632 1.46865 1.51882 1.55360 1.57345 1.72191 1.74075 1.75913 1.79134 22.28903 22.29651 22.50301 22.51466 22.54163 22.56078 22.57262 22.58384 22.59147 22.60369 22.62947 22.64899 22.66871 22.67208 22.67514 22.69278 22.71439 22.78657 22.79685 31.53332 31.56945 41.52078 41.53065 41.53449 41.56233 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.474738 -0.298136 -0.414589 -0.408306 -0.093368 -0.151673 -0.352677 -0.367749 -0.439327 -0.480690 -0.386815 -0.185758 0.339536 0.447181 0.206851 -0.344380 -0.556139 -0.421874 -0.337577 -0.264567 -0.268011 0.199014 -0.333389 0.143115 -0.537278 0.207733 0.193457 0.204528 0.220928 0.268399 0.208043 0.227253 0.229861 0.178016 0.235656 0.205874 0.230297 0.340928 0.262945 0.286198 0.234809 0.221017 0.223774 0.215237 0.226442 0.240935 0.217949 0.350157 0.350907 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 O O O O N N C C C C C C C C C C C C C C C C C C C -0.133810 -0.298136 -0.064432 -0.057399 -0.093368 -0.151673 0.048513 0.057707 0.037116 -0.023576 0.026856 0.020115 0.339536 0.447181 0.206851 -0.114083 -0.293195 -0.135676 -0.102768 -0.043550 -0.044237 0.199014 -0.118152 0.143115 0.148048 0.00000 1.45250692e+00 9.02796037e-01 5.19691065e-01 3.34736937e+02 1.26277755e+01 2.01774369e+02 5.20068037e+00 -6.31457436e+00 1.89280820e+02 -4.6669 0.0004 0.0006 0.0008 2.6506 8.4473 12.2187 13.2196 22.9420 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 12.1165 13.0777 22.7322 39.7784 50.6885 80.4295 95.5974 97.5317 124.7638 143.1691 164.2163 186.6494 192.2484 211.5911 241.7666 259.2994 276.0459 278.5040 291.2998 296.9511 305.3758 328.2993 333.5034 336.2536 355.8722 361.0179 380.3569 402.0825 425.6136 438.3981 445.9290 466.9494 471.4607 480.5887 506.9765 537.5394 554.4148 558.6072 577.2646 583.9403 609.0601 633.0083 685.6193 706.7148 722.3534 723.3043 738.7747 750.7805 765.0156 772.9846 803.6396 825.5058 837.4521 872.9979 896.6585 898.9734 911.6904 917.2165 938.4160 952.2742 971.5974 983.9095 1002.0052 1005.6005 1022.9559 1046.9950 1055.7631 1056.9104 1067.1590 1092.7920 1110.5056 1110.9782 1126.3470 1133.6112 1139.3951 1144.0226 1153.1009 1155.5572 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