Gaussian 09 GINC-KIMIK2035 CBGUSER 000146130 EM64L-G09RevD.01 21-Jul-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 457.0558829999999 0 1 AuxInfo=1/0/N:29,20,24,22,26,23,27,19,18,21,28,25,17,16,5,15,11,8,10,12,13,14,7,9,6,4,2,3,1/E:(20,21)/CRV:3.3,7.3,11.3,12.3,16.1,17.1,19.1,22.1,24.1,27.4,28.4,29.4/rA:50P4P4P4OOOOOO1O1O1OOO1O1NNCCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s1;s2;;s3;s3;s3;;;;s4;s5s18;s19;s4s16s20;s6s18;s1s2;s16;s11s16s17;s2s3;s24;s15s17s27;s27;s18;s19;s20;s20;s21;s22;s22;s5;s23;s23;s24;s26;s26;s17;s7;s8;s29;s29;s29;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29102.inp" -scrdir="/scratch/" chk=000146130.chk nprocshared=4 mem=7GB #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 000146130 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 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 14 14 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 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 8 11 12 13 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 22 22 23 23 24 24 26 26 27 27 29 29 29 6 7 9 23 8 10 23 26 12 13 14 26 18 21 19 37 22 44 45 25 49 50 28 21 24 25 25 28 43 19 22 30 20 31 21 32 33 34 35 36 38 39 27 40 41 42 28 29 46 47 48 1.6167 1.6166 1.5 1.8091 1.6171 1.4997 1.8039 1.8044 1.6153 1.6146 1.4993 1.8067 1.4407 1.4347 1.4259 0.9725 1.4167 0.9809 0.9809 1.2328 0.9808 0.9809 1.2282 1.4336 1.3889 1.4113 1.3994 1.3866 1.0162 1.5224 1.5231 1.0956 1.5112 1.0941 1.52 1.0967 1.0945 1.0965 1.0922 1.0957 1.0952 1.0959 1.3388 1.0777 1.0945 1.0964 1.4871 1.495 1.0949 1.0954 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 6 6 6 7 7 9 8 8 8 10 10 23 12 12 12 13 13 14 18 19 1 1 2 3 3 21 21 24 25 25 28 4 4 4 19 19 22 5 5 5 18 18 20 19 19 19 21 21 32 4 4 4 16 16 20 6 6 6 18 18 35 1 1 1 2 2 38 16 16 27 11 11 16 2 2 2 3 3 41 24 24 28 15 15 17 27 27 27 46 46 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 12 13 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 7 9 23 9 23 23 10 23 26 23 26 26 13 14 26 14 26 26 21 37 22 44 45 49 50 24 25 25 28 43 43 19 22 30 22 30 30 18 20 31 20 31 31 21 32 33 32 33 33 16 20 34 20 34 34 18 35 36 35 36 36 2 38 39 38 39 39 27 40 40 16 17 17 3 41 42 41 42 42 28 29 29 17 27 27 46 47 48 47 48 48 103.0804 115.8218 104.2772 114.621 102.9833 114.4736 114.1152 103.1454 103.0335 114.2033 114.0793 107.0722 103.6076 115.3526 103.1088 115.3132 103.5437 114.3288 109.292 107.3518 118.9368 118.9749 119.0288 118.9822 119.02 118.4724 121.1737 120.3539 126.973 116.4284 116.5986 106.2538 107.9089 106.8761 112.8954 112.5537 109.9963 109.8965 109.6896 107.5501 103.085 113.7972 112.766 102.4968 109.7345 113.9358 111.1281 111.5246 107.9938 109.3264 107.3372 107.2424 112.8279 109.792 110.1306 109.0045 108.7727 109.3721 113.1937 109.1182 107.3182 124.4071 106.0014 106.0419 107.0351 106.0301 106.1059 124.4641 117.6824 117.852 123.8617 121.1058 115.0325 125.3636 106.0873 105.8608 106.3084 106.0511 105.7683 118.3491 123.5975 118.0534 123.5709 121.6016 114.8275 110.425 111.9627 110.4597 107.6139 108.5683 107.6841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D128 D129 D130 D131 D132 D133 D134 D135 7 9 23 6 9 23 6 6 6 7 7 7 9 9 9 10 23 26 8 8 8 10 10 10 26 26 26 8 8 8 10 10 10 23 23 23 13 14 26 12 14 26 12 12 12 13 13 13 14 14 14 21 21 21 18 18 18 37 37 37 1 1 1 24 24 24 25 25 25 21 21 25 25 21 21 24 24 28 28 43 43 25 25 43 43 4 4 4 22 22 22 30 30 30 4 4 4 19 19 19 30 30 30 5 5 5 18 18 18 31 31 31 19 19 19 32 32 32 33 33 33 16 16 40 40 24 24 29 29 24 24 24 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 27 27 27 27 27 27 27 27 27 27 6 6 6 7 7 7 23 23 23 23 23 23 23 23 23 8 8 8 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 12 12 12 13 13 13 26 26 26 26 26 26 26 26 26 18 18 18 21 21 21 19 19 19 22 22 22 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 27 27 27 27 28 28 28 28 29 29 29 29 29 29 22 22 22 44 44 44 2 38 39 2 38 39 2 38 39 45 45 45 1 38 39 1 38 39 1 38 39 3 41 42 3 41 42 3 41 42 49 49 49 50 50 50 2 41 42 2 41 42 2 41 42 19 22 30 16 20 34 18 20 31 18 35 36 4 20 34 4 20 34 27 40 27 40 11 17 11 17 11 16 11 16 15 27 15 27 5 20 31 5 20 31 5 20 31 6 35 36 6 35 36 6 35 36 21 32 33 21 32 33 21 32 33 4 16 34 4 16 34 4 16 34 28 29 28 29 15 17 15 17 46 47 48 46 47 48 72.7185 -53.2673 -179.9963 -74.6342 52.1196 177.1018 -55.7433 68.7148 -178.7813 51.614 176.0721 -71.424 176.6922 -58.8497 53.6542 -61.308 63.1504 174.4663 171.4239 47.4163 -65.533 -64.1754 171.8171 58.8678 63.1242 -60.8834 -173.8327 -53.0767 -177.3437 70.5729 -177.3261 58.4069 -53.6765 55.3015 -68.9655 178.9511 74.7634 -52.2135 -177.5526 -74.8672 52.1345 177.7751 70.9789 -164.8485 -52.5888 178.7112 -57.1163 55.1434 -55.0205 69.152 -178.5883 -12.7458 108.5931 -133.1398 -131.6699 -8.9737 109.3464 -64.2806 -176.9388 60.0888 150.0008 -86.1496 30.7728 32.8974 -86.4599 150.2875 -147.123 93.5197 -29.7329 179.9944 -0.4823 0.0147 179.5379 0.028 179.9984 -179.9929 -0.0224 179.9676 -0.0038 -0.006 -179.9773 -179.9586 0.0347 0.0149 -179.9918 -87.6629 29.2083 151.6675 154.2492 -88.8796 33.5796 28.9854 145.8567 -91.6841 62.4146 -58.7746 -178.1994 179.5297 58.3405 -61.0843 -53.8333 -175.0225 65.5527 83.6325 -158.2197 -37.0011 -33.3852 84.7626 -154.0188 -156.5328 -38.3851 82.8336 26.8694 147.3716 -89.5641 -90.2875 30.2147 153.279 149.1542 -90.3437 32.7207 0.0186 179.9974 -179.5039 0.4749 179.9526 -0.0409 -0.0274 179.9792 -119.9217 -0.0312 119.9717 60.0572 179.9476 -60.0494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 129955 LenC2= 21445 LenP2D= 62426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.20D-03 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 67 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00062 0.00146 0.00298 0.00344 0.00420 0.00566 0.00747 0.00930 0.00963 0.01281 0.01328 0.01451 0.01534 0.01592 0.01704 0.01783 0.01814 0.02250 0.02406 0.02568 0.02722 0.03204 0.03402 0.03575 0.03906 0.04350 0.04377 0.04664 0.04738 0.05133 0.05325 0.05360 0.05666 0.05709 0.05760 0.05949 0.06106 0.06345 0.06930 0.07084 0.07176 0.07399 0.07614 0.07716 0.08030 0.08194 0.08342 0.08484 0.09039 0.09331 0.09780 0.10291 0.10835 0.11216 0.11855 0.12114 0.12874 0.13249 0.13733 0.13911 0.14253 0.15003 0.15373 0.15707 0.15885 0.15977 0.16010 0.16028 0.16100 0.16409 0.16498 0.16861 0.17145 0.18106 0.18822 0.19954 0.20815 0.21269 0.21562 0.23122 0.23220 0.23750 0.24040 0.24392 0.24762 0.25003 0.25085 0.25301 0.25585 0.25950 0.26564 0.27094 0.27759 0.29715 0.30493 0.31201 0.31432 0.33010 0.33262 0.33963 0.34043 0.34101 0.34118 0.34157 0.34179 0.34201 0.34218 0.34257 0.34296 0.34358 0.34563 0.34598 0.35006 0.36494 0.37282 0.37718 0.39214 0.39965 0.41627 0.42412 0.42795 0.43030 0.43505 0.44945 0.45606 0.46414 0.47725 0.48432 0.48914 0.51100 0.51238 0.51333 0.52506 0.52858 0.55600 0.67844 0.75569 0.76685 0.81760 0.89289 0.91260 0.92827 1.28200 RFO step: Lambda=-1.34050264D-07. 1 2 3 0.00116703 0.00000141 0.00000000 0.00000038 0.00000005 0.00000005 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 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-0.97261 1.13153 0.56638 -1.49128 2.63354 -2.60668 1.61884 -0.53952 3.10192 -0.08521 -0.00635 3.08971 0.01534 -3.11012 3.12548 0.00002 -3.10860 0.01681 0.01441 3.13981 3.12182 -0.02501 -0.00105 3.13530 -1.47984 0.50238 2.61965 2.70475 -1.59621 0.52105 0.54410 2.52633 -1.63959 0.95656 -1.12095 3.02304 3.00987 0.93236 -1.20683 -1.08081 3.12487 0.98568 1.44483 -2.76934 -0.64672 -0.61318 1.45583 -2.70473 -2.71771 -0.64870 1.47393 0.51190 2.59844 -1.56838 -1.56297 0.52357 2.63994 2.59665 -1.59999 0.51638 -0.00262 3.11143 -3.09603 0.01802 -3.13087 0.01634 0.03702 -3.09896 -2.11094 -0.02122 2.11622 1.00316 3.09287 -1.05287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000021 0.004131 0.001166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.693301e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 8 11 12 13 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 22 22 23 23 24 24 26 26 27 27 29 29 29 6 7 9 23 8 10 23 26 12 13 14 26 18 21 19 37 22 44 45 25 49 50 28 21 24 25 25 28 43 19 22 30 20 31 21 32 33 34 35 36 38 39 27 40 41 42 28 29 46 47 48 1.7235 1.741 1.5899 1.8569 1.7852 1.5946 1.8868 1.8723 1.7233 1.7151 1.5958 1.8676 1.4837 1.4786 1.4657 0.9907 1.4725 0.9915 0.9896 1.2643 1.0074 0.9909 1.2652 1.4843 1.4018 1.4159 1.3994 1.4297 1.0251 1.5532 1.5335 1.1053 1.5373 1.1096 1.5478 1.104 1.0999 1.1013 1.1074 1.107 1.1088 1.1023 1.3755 1.0916 1.1033 1.1021 1.4716 1.5078 1.1044 1.1018 1.1058 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A91 6 6 6 7 7 9 8 8 8 10 10 23 12 12 12 13 13 14 18 19 1 1 2 3 3 21 21 24 25 25 28 4 4 4 19 19 22 5 5 5 18 18 20 19 19 19 21 21 32 4 4 4 16 16 20 6 6 6 18 18 35 1 1 1 2 2 38 16 16 27 11 11 16 2 2 2 3 3 41 24 24 28 15 15 17 27 27 27 46 46 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 12 13 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 7 9 23 9 23 23 10 23 26 23 26 26 13 14 26 14 26 26 21 37 22 44 45 49 50 24 25 25 28 43 43 19 22 30 22 30 30 18 20 31 20 31 31 21 32 33 32 33 33 16 20 34 20 34 34 18 35 36 35 36 36 2 38 39 38 39 39 27 40 40 16 17 17 3 41 42 41 42 42 28 29 29 17 27 27 46 47 48 47 48 48 99.8792 119.0787 96.7986 112.9424 106.743 118.6947 113.1318 99.4453 96.5687 116.5805 117.6571 110.168 101.259 115.5309 105.0564 117.2536 101.5923 114.219 109.6034 110.2744 121.5068 113.6466 114.083 109.2426 115.0397 121.9947 116.0384 121.9412 128.201 115.4759 116.3155 105.8439 110.245 106.4816 112.1098 112.6245 109.3279 112.1401 106.0924 110.8005 102.8711 111.76 112.8273 103.4217 111.0156 111.0433 110.5297 111.6116 109.1433 108.7059 105.7865 109.7672 114.2784 106.9221 111.3324 105.3474 109.6619 109.6722 111.7783 110.5594 109.7279 117.2667 106.5021 108.3784 106.6089 107.5165 110.5094 123.4281 115.2493 121.2701 123.0393 123.3782 113.5756 111.4836 109.2775 106.9697 110.5754 108.4411 110.0213 118.6257 122.9139 118.4421 119.8168 125.9667 114.2157 110.3053 111.1663 110.6146 107.9686 106.6917 109.9607 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 D128 D129 D130 D131 D132 D133 D134 7 9 23 6 9 23 6 6 6 7 7 7 9 9 9 10 23 26 8 8 8 10 10 10 26 26 26 8 8 8 10 10 10 23 23 23 13 14 26 12 14 26 12 12 12 13 13 13 14 14 14 21 21 21 18 18 18 37 37 37 1 1 1 24 24 24 25 25 25 21 21 25 25 21 21 24 24 28 28 43 43 25 25 43 43 4 4 4 22 22 22 30 30 30 4 4 4 19 19 19 30 30 30 5 5 5 18 18 18 31 31 31 19 19 19 32 32 32 33 33 33 16 16 40 40 24 24 29 29 24 24 24 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 27 27 27 27 27 27 27 27 27 6 6 6 7 7 7 23 23 23 23 23 23 23 23 23 8 8 8 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 12 12 12 13 13 13 26 26 26 26 26 26 26 26 26 18 18 18 21 21 21 19 19 19 22 22 22 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 27 27 27 27 28 28 28 28 29 29 29 29 29 22 22 22 44 44 44 2 38 39 2 38 39 2 38 39 45 45 45 1 38 39 1 38 39 1 38 39 3 41 42 3 41 42 3 41 42 49 49 49 50 50 50 2 41 42 2 41 42 2 41 42 19 22 30 16 20 34 18 20 31 18 35 36 4 20 34 4 20 34 27 40 27 40 11 17 11 17 11 16 11 16 15 27 15 27 5 20 31 5 20 31 5 20 31 6 35 36 6 35 36 6 35 36 21 32 33 21 32 33 21 32 33 4 16 34 4 16 34 4 16 34 28 29 28 29 15 17 15 17 46 47 48 46 47 70.164 -53.1748 178.5398 -140.2312 -12.6837 119.5229 -49.8719 69.3422 -171.745 52.6199 171.834 -69.2532 -178.4245 -59.2104 59.7024 -27.199 97.1568 -151.0672 175.158 56.0008 -62.5238 -62.9345 177.9083 59.3838 74.5176 -44.6396 -163.1641 -46.5641 -169.0961 71.8294 -167.015 70.4531 -48.6214 56.0435 -66.4884 174.4371 -157.6439 74.5835 -52.2339 -59.2532 67.3935 -167.3859 73.0645 -165.1519 -44.4437 178.2282 -59.9883 60.7199 -54.5537 67.2299 -172.0619 -10.8878 110.5572 -130.9528 -134.6318 -11.4811 108.738 -62.1084 -173.681 63.532 -176.2201 -55.781 64.7769 32.4865 -85.4065 150.9263 -149.3234 92.7837 -30.8835 177.711 -4.8996 -0.3727 177.0167 0.8997 -178.1776 179.0909 0.0136 -178.1248 0.949 0.826 179.8998 178.8739 -1.4227 -0.0694 179.634 -84.7891 28.7851 150.0969 154.976 -91.4498 29.862 31.1729 144.7471 -93.9412 54.7448 -64.2928 173.1545 172.3856 53.348 -69.2047 -61.9867 178.9757 56.423 82.7924 -158.6587 -37.0438 -35.1298 83.4191 -154.966 -155.7118 -37.1629 84.452 29.3227 148.8699 -89.8679 -89.5627 29.9845 151.2467 148.769 -91.6838 29.5784 -0.1459 178.272 -177.3833 1.0346 -179.3862 0.9318 2.1243 -177.5578 -120.9369 -1.201 121.2627 57.4837 177.2196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457.0558829999999 AuxInfo=1/0/N:29,20,24,22,26,23,27,19,18,21,28,25,17,16,5,15,11,8,10,12,13,14,7,9,6,4,2,3,1/E:(20,21)/CRV:3.3,7.3,11.3,12.3,16.1,17.1,19.1,22.1,24.1,27.4,28.4,29.4/rA:50P4P4P4OOOOOO1O1O1OOO1O1NNCCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s1;s2;;s3;s3;s3;;;;s4;s5s18;s19;s4s16s20;s6s18;s1s2;s16;s11s16s17;s2s3;s24;s15s17s27;s27;s18;s19;s20;s20;s21;s22;s22;s5;s23;s23;s24;s26;s26;s17;s7;s8;s29;s29;s29;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.196082 0.000000 4.463469 3.208351 0.000000 4.420343 5.419963 3.917039 0.000000 6.116166 8.049216 6.455897 3.061367 0.000000 1.616729 3.529726 3.662789 2.804506 4.773352 0.000000 1.616618 3.459955 5.393117 5.021942 6.885217 2.531856 0.000000 4.422338 1.617123 3.492627 6.590740 9.149132 4.837342 4.909715 0.000000 1.499985 4.476271 5.521465 5.236335 6.227158 2.641281 2.623719 5.449741 0.000000 3.763075 1.499741 4.478947 6.126792 8.827708 4.241471 3.334723 2.616507 5.090210 0.000000 8.201176 8.573397 6.966263 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4.964648 6.441924 6.817357 6.186698 4.118657 0.000000 4.802378 4.525883 6.097525 2.804036 5.359255 3.983446 3.909706 6.187455 6.163905 3.881829 3.628193 7.184701 6.412689 6.699117 3.638180 1.401757 2.718823 3.847765 4.342683 3.366680 2.524482 3.913538 5.355109 0.000000 7.058591 6.480651 7.346673 3.647125 5.190557 5.900804 6.336384 7.944919 8.376378 5.925238 1.264301 8.363966 7.105814 8.214096 3.657788 1.415908 1.399446 4.816441 4.716270 3.362069 2.460324 5.517438 7.539301 2.463695 0.000000 3.963527 1.872335 1.867647 3.306134 6.059122 3.141432 4.565578 2.730803 5.380756 2.969842 6.457949 2.851292 2.777951 2.912049 7.178652 4.705550 6.350376 4.062432 5.507452 5.697724 4.541539 4.247545 3.082487 4.366733 5.776244 0.000000 5.516033 4.967125 6.994391 4.153116 6.691756 5.036201 4.302221 6.527088 6.881450 3.900924 4.173262 7.869002 7.440595 7.655687 2.439940 2.445628 2.436362 5.202919 5.669971 4.587232 3.803796 5.110967 5.926839 1.375457 2.909072 5.161940 0.000000 6.971427 6.187145 8.028873 5.039306 7.279622 6.377709 5.767559 7.619556 8.338034 5.068619 3.691030 8.801058 8.273927 8.851429 1.265156 2.855314 1.429726 6.199521 6.438851 5.144816 4.338886 6.337852 7.316700 2.448895 2.545049 6.199693 1.471634 0.000000 5.211351 4.711485 7.263678 5.098794 7.803391 5.217977 3.754206 6.192517 6.513295 3.378013 5.680717 8.004389 8.020400 7.782816 2.948611 3.838499 3.823560 5.990435 6.646707 5.741029 5.056011 5.544947 5.522870 2.533617 4.416443 5.445206 1.507807 2.559847 0.000000 4.308096 5.082434 4.161528 2.086486 2.630346 2.636780 5.138154 6.333504 5.048669 5.937587 5.869099 5.857365 3.926910 4.095108 8.323856 4.421795 6.761671 1.105304 2.226005 3.342241 3.202840 2.166838 4.977678 4.742370 5.616184 3.916021 6.089021 7.081499 6.835084 0.000000 5.396308 7.043420 6.889124 3.356288 2.129436 4.069347 5.651279 8.593081 5.770322 7.451105 5.689003 8.575129 6.702251 6.697829 8.291464 4.542600 6.681356 2.218489 1.109629 2.217678 3.396242 2.646048 6.744985 4.991412 5.548348 6.268651 6.253871 7.088192 7.100495 2.821102 0.000000 5.447160 6.537143 7.215204 2.921231 3.349925 4.279677 4.978263 8.251282 6.252974 6.420386 3.926662 8.716038 7.174834 7.403545 5.960345 2.637176 4.443430 2.862183 2.190771 1.104035 2.193861 3.151194 6.688353 3.076208 3.515040 5.997973 4.154873 4.806828 5.169521 3.923385 2.452604 0.000000 6.847387 7.560715 7.658755 3.332398 2.489518 5.418284 6.596674 9.150350 7.677912 7.566716 3.256716 9.142136 7.205625 8.015066 6.679195 3.086674 4.691245 3.369491 2.187967 1.099861 2.204379 4.289034 7.904629 4.125109 3.468517 6.619344 5.223671 5.516257 6.487461 4.161137 2.734788 1.795826 0.000000 6.426033 6.124554 5.970304 2.121436 2.970154 4.864669 6.327113 7.503477 7.608276 6.208555 2.354103 7.241810 5.365571 6.725987 5.999064 2.089884 3.880223 3.078179 2.931755 2.201934 1.101263 4.322786 6.930517 3.347078 2.513049 4.874630 4.504555 4.778281 5.849532 3.593034 3.991850 3.071777 2.410869 0.000000 3.010416 4.916442 5.827189 2.791718 4.212965 2.119398 2.903494 6.613155 3.709291 5.107771 5.836631 7.373967 6.294593 5.606389 6.803635 3.771584 5.840998 2.199519 2.785142 2.996304 3.350067 1.107382 4.507808 3.385485 5.113646 4.795740 4.468128 5.694595 4.864063 3.102734 2.759381 2.545762 4.040337 4.387935 0.000000 3.078983 5.374060 5.494557 3.436496 4.033158 2.119273 3.851245 6.826972 3.235974 6.035534 7.049696 7.158952 5.904188 4.879433 8.530362 5.171711 7.416609 2.183895 2.893152 3.886959 4.338654 1.107044 4.548308 4.984539 6.516548 5.049740 6.154915 7.384573 6.514774 2.490315 2.601716 3.794792 4.836404 5.171395 1.810930 0.000000 6.560964 7.474987 6.322953 3.599886 0.990727 4.943489 7.189106 8.725346 7.073644 8.177756 5.861916 7.941316 5.575041 6.326147 9.370729 5.269676 7.425673 2.723128 2.033721 3.281712 3.795046 3.953572 7.430883 6.068701 6.083188 6.162972 7.429816 8.111423 8.456281 2.473130 2.435899 4.150630 3.462452 3.764504 4.552537 3.962440 0.000000 2.418102 2.446550 3.020291 5.108000 7.376691 2.901746 3.816490 2.893289 3.189500 3.834254 8.904516 3.898978 4.596991 2.212887 9.037438 6.775120 8.594377 5.021713 6.539177 7.125176 6.510373 4.318750 1.108826 6.065849 8.089020 3.111086 6.778993 8.136055 6.517239 4.791589 6.841662 7.130686 8.192554 7.158252 4.938613 4.589197 7.236503 0.000000 2.440031 2.455012 4.480405 5.916009 8.482582 3.656096 3.155997 2.967456 3.221049 3.195122 9.316980 5.024878 6.103446 3.987805 8.518527 7.054017 8.548245 5.996676 7.436686 7.750148 7.139815 5.034738 1.102287 6.037982 8.320180 3.991697 6.414233 7.806648 5.762458 6.055634 7.680083 7.524145 8.842787 7.917579 5.296895 5.404934 8.494914 1.816861 0.000000 3.721102 3.802702 5.416777 2.401406 5.140492 2.934827 2.961663 5.548304 5.087404 3.393665 4.467004 6.611148 5.909954 5.829994 4.573567 2.112291 3.806906 3.214892 3.990475 3.371870 2.669391 3.003175 4.379240 1.091559 3.410786 3.766691 2.154541 3.457466 2.781417 4.078242 4.550306 3.055323 4.325695 3.630377 2.542358 4.076727 5.718116 5.081039 5.100667 0.000000 3.657527 2.467189 2.480694 2.219379 5.025022 2.450980 4.185738 3.716828 5.067563 3.310026 5.672276 3.803402 2.985619 3.238793 6.800604 3.850701 5.745629 2.995465 4.415709 4.610071 3.522966 3.310870 3.329458 3.641120 5.022290 1.103337 4.648741 5.710798 5.128972 2.971964 5.194822 4.936023 5.546686 3.940111 3.858234 4.185733 5.190509 3.433251 4.347361 2.999232 0.000000 4.950324 2.434098 2.450510 3.694156 6.469905 4.117957 5.319812 2.973531 6.422013 3.122021 6.167113 2.911114 2.959051 3.803608 6.837175 4.678061 6.014357 4.722931 6.039077 6.030879 4.687791 5.098656 4.006973 4.447367 5.530449 1.102113 5.096595 5.927598 5.476744 4.626706 6.908269 6.390970 6.854578 4.844258 5.548664 5.978904 6.659370 4.106744 4.799197 4.098717 1.806835 0.000000 8.539488 7.662158 8.916869 5.611280 7.201575 7.619927 7.535499 9.010541 9.901070 6.755894 2.539335 9.695919 8.765042 9.894767 2.519593 3.276360 1.025104 6.818670 6.721173 5.290669 4.511925 7.358720 8.896129 3.743926 2.059951 7.224170 3.361731 2.096285 4.642751 7.636112 7.476682 5.238994 5.264383 4.510102 6.818373 8.378944 8.115923 9.575235 9.525026 4.831709 6.656007 6.797172 0.000000 2.323541 4.416077 6.687815 5.387654 7.573612 3.464806 0.991538 5.899507 2.825368 4.146659 8.102334 7.771811 7.854974 6.293492 6.964539 5.781763 7.127433 5.273617 6.176202 6.137879 6.076913 3.922192 3.567444 4.609221 7.017803 5.539270 4.855151 6.280714 4.138531 5.913202 6.111399 5.450345 7.159040 7.131195 3.406370 4.300635 7.849830 4.479037 3.604165 3.744490 5.170774 6.295209 8.110647 0.000000 5.068838 2.368160 4.072131 6.650139 9.549944 5.489847 5.436789 0.989648 6.227133 2.921746 9.360656 3.528884 5.576985 4.544559 8.373197 7.476551 8.501984 7.298508 8.789761 8.873164 7.769956 6.913326 3.308003 6.621397 8.434688 3.604599 6.770980 7.826409 6.251171 7.231902 9.375632 8.881883 9.862045 8.233550 7.240407 7.571069 9.631981 3.563965 3.158039 6.037433 4.556794 3.719270 9.320109 6.108198 0.000000 5.772564 4.687052 7.348327 5.707112 8.563928 5.843128 4.423592 5.936464 7.140397 3.176437 6.134193 7.857574 8.150906 8.000559 2.922972 4.465120 4.147673 6.727163 7.487427 6.595706 5.727045 6.354945 5.745839 3.255354 4.892377 5.523438 2.156152 2.832777 1.104422 7.481443 8.022467 6.126847 7.325424 6.403960 5.784587 7.349978 9.198724 6.739717 5.888617 3.544937 5.408626 5.391557 4.851960 4.840174 5.862432 0.000000 4.174177 3.965851 6.630906 4.786910 7.558270 4.382351 2.695396 5.516914 5.456835 2.759651 6.170981 7.436317 7.544161 6.979938 4.028904 4.056725 4.599961 5.506583 6.325972 5.649111 5.030839 4.853183 4.532834 2.656168 4.927825 4.900234 2.164951 3.489967 1.101755 6.296389 6.706660 5.066869 6.526064 5.920524 4.229711 5.765470 8.112333 5.558297 4.741671 2.444368 4.605531 5.125635 5.506449 3.113828 5.607383 1.784480 0.000000 5.834667 5.705910 8.305244 5.914629 8.401612 5.967256 4.216434 7.183008 6.976952 4.364858 6.168088 9.078303 9.069422 8.737120 2.940718 4.485574 4.189556 6.689641 7.187475 6.201381 5.728965 6.145974 6.333011 3.261628 4.927672 6.507667 2.161062 2.858123 1.105752 7.608488 7.526400 5.482524 6.872491 6.556116 5.323930 7.042371 9.093733 7.362757 6.483955 3.559566 6.142700 6.576311 4.899148 4.365048 7.186699 1.773120 1.807851 0.000000 5.661461 3.140615 2.264651 6.170482 8.627569 5.450704 6.540736 1.873538 6.762441 4.385394 9.140506 1.007358 3.522186 3.126391 9.416207 7.547306 8.916314 6.731431 8.224835 8.578401 7.421886 6.770004 4.014248 7.118217 8.495640 2.917184 7.662471 8.637355 7.618421 6.311282 8.918050 8.891774 9.484097 7.627279 7.421431 7.336349 8.533053 3.612165 4.424484 6.526708 3.977063 2.986461 9.707007 7.379278 2.574336 7.392779 7.020601 8.672001 0.000000 6.645100 5.304544 2.315592 5.201640 6.371906 5.524487 7.783798 5.212936 7.571818 6.617096 8.158995 2.866451 0.990873 3.170032 10.308497 7.147355 8.943399 5.453927 6.601538 7.314381 6.351975 6.209742 5.854171 7.395917 8.005857 3.695652 8.428507 9.240126 9.002580 4.599023 7.375091 8.033433 7.968451 6.167639 7.144871 6.588879 6.030093 5.175641 6.765098 6.889448 3.961538 3.841391 9.662390 8.709541 6.146664 9.112600 8.513125 10.054241 3.840823 0.000000 0.1616409 0.0987493 0.0899836 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= 338 338 339 340 340 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 129955 LenC2= 21296 LenP2D= 61825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.42D-03 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 335 337 338 338 338 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2502.41516244970 -2501.57186998770 0.843292462004 -2503.09895433297 -1.527084345277 -2503.47682929536 -0.377874962383 -2503.71186599465 -0.235036699291 -2503.73226106656 -0.020395071911 -2503.73669243118 -0.004431364624 -2503.73773051944 -0.001038088259 -2503.73778078452 -0.000050265078 -2503.73778619545 -0.000005410930 -2503.73783658050 -0.000050385051 -2503.73783993825 -0.000003357751 -2503.73783815574 0.000001782513 -2503.73784219365 -0.000004037912 -2503.73784234182 -0.000000148168 -2503.73784235038 -0.000000008565 -2503.73784235099 -0.000000000608 -2503.73784235123 -0.000000000236 -2503.73784235110 0.000000000128 -2503.73784235 19 2.497741208699e+03 -1.369847690654e+04 4.801266737462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 939524096 MDV= 939264699 LenX= 939264699 LenY= 939137522 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. 8.99954760e-01 -1.80426826e+00 4.96805465e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034524297 0.046590798 0.027735222 -0.028248065 -0.052793458 0.025656746 0.003699290 0.030302811 -0.045648694 0.009893176 0.012799178 0.015090181 -0.020121396 -0.006099658 0.018807619 -0.030796713 0.017211469 0.044927514 -0.018076234 0.036553948 -0.049371851 0.047906315 0.011372087 0.043113247 0.034911438 -0.087223854 -0.021720707 -0.018354184 0.062488850 -0.078067981 -0.025358867 -0.025032797 0.023624465 0.039466843 0.035482101 0.036448400 -0.057367152 0.017874462 0.019643082 0.024680076 -0.098073199 -0.005816300 -0.021966245 0.050324657 -0.011948872 -0.005229031 0.029697161 -0.005379268 -0.000973856 -0.006926759 0.003253568 0.015767354 0.004760299 -0.011408633 0.000888944 -0.007284218 -0.013229593 -0.007742172 -0.004711021 -0.006352017 -0.017146184 -0.013134041 0.019473661 -0.010492827 -0.024456329 -0.004891131 0.015589753 -0.016987903 0.003755504 0.008344430 -0.013155095 -0.001919048 0.017049371 0.009320333 -0.009543133 -0.023329625 0.020362314 0.010886809 -0.016467312 0.022012502 -0.002925767 0.039380461 -0.027860195 -0.006827672 0.001706059 -0.001922262 0.000363003 0.006154706 -0.002667686 0.001141684 0.004498951 0.000154430 -0.012791548 -0.000267913 0.003154869 -0.004399198 -0.001817297 -0.004086912 0.001055543 -0.007857686 0.002985686 0.002714690 -0.010852349 0.004100969 -0.003616748 0.002910912 -0.010301332 -0.004861137 0.009580755 -0.012781325 0.007030634 -0.000043075 -0.005572997 0.005547481 0.004323809 -0.001431412 -0.005974557 0.005826032 -0.008127006 0.003559429 -0.003748164 -0.003631172 -0.002496861 -0.001025078 0.006929371 -0.000559665 -0.007239621 0.000245030 0.003712640 0.001290304 0.000435671 -0.007088590 0.003761082 0.004094543 0.000301693 0.000365589 0.006878859 -0.000110808 0.005335561 -0.003812978 -0.000320064 -0.002492975 0.005246637 -0.004551468 0.005282941 -0.000102529 0.003281084 -0.006124429 -0.003202894 0.000697413 0.098073199 0.022774513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2503.85515509253 -2503.85521492483 -0.000059832292 -2503.85521325291 0.000001671912 -2503.85521548436 -0.000002231443 -2503.85521558139 -0.000000097035 -2503.85521564725 -0.000000065862 -2503.85521565032 -0.000000003069 -2503.85521565091 -0.000000000588 -2503.85521565103 -0.000000000120 -2503.85521565089 0.000000000136 -2503.85521565 10 2.494260714406e+03 -1.356376819013e+04 4.736160034547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 939524096 MDV= 939264699 LenX= 939264699 LenY= 939137522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 N 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|50 H 1S|2S 0.74228 1.22728 0.95440 1.02668 1.04807 0.25963 1.82886 1.83075 1.82938 0.16573 0.16493 0.16559 0.54719 0.57323 0.55118 0.26942 0.25126 0.27054 0.74227 1.22727 0.95471 1.02665 1.01333 0.39464 1.82869 1.83074 1.83061 0.16587 0.16530 0.16495 0.54499 0.56791 0.57583 0.27765 0.26686 0.24388 0.74225 1.22732 0.95365 1.02802 1.03884 0.27127 1.83001 1.83047 1.82922 0.16531 0.16526 0.16561 0.56332 0.56499 0.55210 0.27399 0.24694 0.26649 1.13239 0.85932 0.94149 0.93726 1.00786 1.07872 1.32207 0.25931 0.31381 0.46008 1.13236 0.85942 0.94628 0.92501 1.16637 1.18809 1.08070 0.42544 0.38323 0.32839 1.13240 0.85941 0.93159 0.96791 1.07889 1.18705 1.14496 0.35567 0.42926 0.46554 1.13238 0.85950 0.93586 0.96052 1.19699 1.22067 1.01422 0.53078 0.52741 0.29025 1.13233 0.85964 0.92589 0.95408 1.16190 1.10817 1.17126 0.48213 0.40994 0.53992 1.13275 0.85901 0.96921 1.00886 1.12272 1.06064 1.12034 0.45205 0.40876 0.44881 1.13274 0.85904 0.96531 1.02635 1.11243 1.05684 1.13604 0.43767 0.41287 0.44453 1.13252 0.85919 0.97215 0.86006 1.12913 1.19845 1.05379 0.33537 0.39610 0.33189 1.13238 0.85948 0.93788 0.95795 1.22185 1.07417 1.13784 0.48982 0.37632 0.48428 1.13237 0.85951 0.93748 0.95835 1.13051 1.26232 1.04557 0.49247 0.51421 0.33753 1.13271 0.85909 0.96207 1.00957 1.11465 1.08027 1.12179 0.44893 0.42734 0.46382 1.13253 0.85916 0.97512 0.85583 1.24169 1.02980 1.10102 0.41625 0.25637 0.37651 1.15917 0.83104 0.82546 0.69907 1.00918 1.00658 1.08131 0.11742 0.17707 0.26883 1.15921 0.83104 0.83211 0.73064 1.03021 1.01190 1.07221 0.26838 0.17726 0.28988 1.17447 0.81393 0.74639 0.56434 0.90344 0.73398 0.90666 0.03417 0.04436 0.15448 1.17445 0.81407 0.74190 0.57560 0.86003 0.89583 0.78852 0.06514 0.17621 0.03492 1.17425 0.81414 0.73001 0.62805 0.92476 0.84941 0.91181 0.22662 0.05771 0.19375 1.17451 0.81403 0.75573 0.55273 0.73807 0.81386 0.95981 0.00204 0.00329 0.17758 1.17441 0.81415 0.74677 0.61992 0.79583 0.86077 0.93001 0.07647 0.13820 0.11499 1.17414 0.81418 0.69236 0.92433 0.91463 0.90520 0.92350 0.22618 0.19442 0.21475 1.17438 0.81400 0.76310 0.48749 0.88997 0.90888 0.79324 0.16414 0.10161 0.13309 1.17443 0.81440 0.79150 0.12775 0.84572 0.83952 0.82619 0.14100 0.12557 0.11002 1.17412 0.81415 0.68821 0.95639 0.92436 0.94660 0.87950 0.19698 0.26258 0.18688 1.17433 0.81404 0.75091 0.40869 0.87652 0.87639 0.85273 -0.05933 -0.02696 0.09097 1.17454 0.81398 0.79077 0.26125 0.87335 0.83713 0.77879 0.14448 0.10200 0.13560 1.17417 0.81432 0.72302 0.74175 0.90575 0.93373 0.89892 0.17237 0.22391 0.18713 0.51237 0.21653 0.51527 0.25789 0.51105 0.24868 0.50539 0.19752 0.50972 0.19326 0.51295 0.25399 0.51081 0.24130 0.48693 0.16780 0.47873 0.14816 0.49619 0.18181 0.50922 0.19715 0.48276 0.10327 0.49299 0.16283 0.48190 0.15986 0.46764 0.13213 0.46455 0.12421 0.50502 0.24424 0.50693 0.23617 0.50688 0.26773 0.44744 0.12693 0.46595 0.12856 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 P P P O O O O O O O O O O O O N N 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 1.293622 1.177855 1.284942 -0.312299 -0.435299 -0.552678 -0.668583 -0.745255 -0.583141 -0.583807 -0.268647 -0.671969 -0.670308 -0.620221 -0.244263 -0.175120 -0.402839 -0.076216 -0.126656 -0.510512 0.008350 -0.271530 -0.983689 -0.229897 0.203912 -1.029772 0.241705 0.088105 -0.775072 0.271100 0.226839 0.240268 0.297097 0.297020 0.233059 0.247881 0.345267 0.373106 0.322001 0.293628 0.413970 0.344179 0.358247 0.400231 0.411234 0.250741 0.256895 0.225391 0.425635 0.405493 0.00000 1.43642306e+00 -1.36766975e+00 -4.79583837e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6510 -3.4763 -1.2190 5.1866 -218.3472 -194.9998 -190.3772 32.4894 1.8730 6.0958 -17.1058 6.2416 10.8642 32.4894 1.8730 6.0958 -133.4326 -129.8007 -8.8783 -15.2273 114.8149 -36.5892 -47.1417 -38.9704 77.5136 -72.5933 -9453.8528 -4326.9408 -3419.9056 788.2795 -693.5788 692.3281 465.6628 -677.8955 84.8994 -2406.1222 -2411.2888 -1444.2853 196.3247 -252.5217 160.0270 0 -2503.8552157 5.219E-9 2.147E-5 -12.71772,4.6404759,8.0772441,24.1550835,1.3925141,4.5320793 C01 [X(C12H21N2O12P3)] 1.4364231 -1.3676697 -0.4795838 @ 0.000018399 -0.000041855 -0.000036114 -0.000021315 -0.000026634 -0.000028578 0.000028950 -0.000047681 0.000000074 -0.000055411 0.000008334 0.000036807 0.000003750 0.000018237 0.000011582 0.000054992 -0.000001024 0.000082148 0.000000923 0.000039996 -0.000031892 0.000008014 -0.000000068 0.000015785 -0.000001400 0.000024321 0.000035494 0.000037043 -0.000027578 0.000010785 0.000005005 0.000011864 -0.000024673 -0.000015071 0.000021824 -0.000014907 -0.000008222 -0.000024296 0.000012152 0.000000262 0.000022997 -0.000008604 0.000010590 0.000007617 0.000011158 -0.000028132 0.000008507 -0.000028510 -0.000003117 -0.000000635 0.000001224 0.000010972 -0.000033111 -0.000037236 -0.000014381 0.000004127 0.000004102 -0.000011327 -0.000004799 -0.000010955 0.000048469 0.000012520 0.000017331 -0.000099789 -0.000047138 -0.000039900 0.000000102 -0.000008493 0.000011411 -0.000003549 -0.000002817 -0.000009039 0.000009012 0.000014810 0.000059189 0.000007351 0.000027808 0.000011017 0.000008329 -0.000005200 0.000007454 0.000004518 0.000009993 -0.000018707 0.000010417 0.000006125 0.000015514 0.000007013 0.000007809 -0.000008773 -0.000002200 0.000004936 0.000001633 -0.000015748 0.000007996 0.000002862 0.000000296 -0.000002380 0.000013335 0.000001085 0.000023990 -0.000004525 0.000011473 0.000006840 0.000002861 -0.000007549 -0.000004451 0.000006924 -0.000014398 -0.000007876 -0.000003662 0.000019293 -0.000003625 -0.000010802 0.000004026 -0.000020780 -0.000003967 0.000003766 0.000015495 0.000007267 -0.000025333 0.000007153 0.000007070 0.000015103 0.000012136 -0.000009901 0.000006089 0.000012317 0.000003129 -0.000025824 -0.000003637 -0.000005323 0.000001158 -0.000004991 -0.000007293 0.000002288 -0.000000186 -0.000004878 -0.000008099 0.000001171 0.000008508 -0.000002026 0.000006152 -0.000005689 0.000027968 -0.000004247 -0.000032016 -0.000003762 -0.000021573 -0.000010872 457.0558829999999 AuxInfo=1/0/N:29,20,24,22,26,23,27,19,18,21,28,25,17,16,5,15,11,8,10,12,13,14,7,9,6,4,2,3,1/E:(20,21)/CRV:3.3,7.3,11.3,12.3,16.1,17.1,19.1,22.1,24.1,27.4,28.4,29.4/rA:50P4P4P4OOOOOO1O1O1OOO1O1NNCCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s1;s2;;s3;s3;s3;;;;s4;s5s18;s19;s4s16s20;s6s18;s1s2;s16;s11s16s17;s2s3;s24;s15s17s27;s27;s18;s19;s20;s20;s21;s22;s22;s5;s23;s23;s24;s26;s26;s17;s7;s8;s29;s29;s29;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000146130 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C12H21N2O12P3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 457.0558829999999 0 1 AuxInfo=1/0/N:29,20,24,22,26,23,27,19,18,21,28,25,17,16,5,15,11,8,10,12,13,14,7,9,6,4,2,3,1/E:(20,21)/CRV:3.3,7.3,11.3,12.3,16.1,17.1,19.1,22.1,24.1,27.4,28.4,29.4/rA:50P4P4P4OOOOOO1O1O1OOO1O1NNCCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s1;s2;;s3;s3;s3;;;;s4;s5s18;s19;s4s16s20;s6s18;s1s2;s16;s11s16s17;s2s3;s24;s15s17s27;s27;s18;s19;s20;s20;s21;s22;s22;s5;s23;s23;s24;s26;s26;s17;s7;s8;s29;s29;s29;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24490.inp" -scrdir="/scratch/" chk=000146130-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146130 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 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 14 14 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 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000326 0.000096 0.098214 0.024377 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.151263e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3829.4921752554 356 816 356 124 124 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457.0558829999999 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4.110533 4.943972 6.650953 7.404202 8.804134 9.238298 7.009833 0.000000 5.901383 3.622386 1.723267 5.884489 8.095347 5.423919 6.889085 2.729154 6.977236 4.942862 8.886594 0.000000 5.880107 4.484217 1.715099 4.298739 5.802340 4.703874 6.909527 4.623290 6.926311 5.733724 7.337815 2.658070 0.000000 4.040805 3.536074 1.595818 4.901460 6.657257 3.555444 5.506392 3.617754 4.728310 5.107509 8.761079 2.808342 2.827524 0.000000 7.889765 6.980304 9.032194 6.285658 8.528875 7.468326 6.554182 8.299314 9.238276 5.683829 4.677210 9.663838 9.348384 9.882437 0.000000 5.670554 5.355473 6.274865 2.407759 4.458995 4.492284 5.053028 6.929034 6.975697 4.957177 2.356961 7.434937 6.207916 6.988331 4.117244 0.000000 7.515508 6.741475 8.070135 4.715241 6.538323 6.612395 6.529402 8.163526 8.877307 5.871556 2.346005 8.922242 8.016175 8.977507 2.333138 2.355478 0.000000 4.050380 5.004981 4.745694 1.483655 2.505311 2.390614 4.530236 6.476418 4.887936 5.585068 5.176484 6.399892 4.673268 4.765180 7.441494 3.564480 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6.142700 6.576312 4.899148 4.365047 7.186700 1.773121 1.807851 0.000000 5.661462 3.140615 2.264651 6.170482 8.627569 5.450704 6.540736 1.873538 6.762441 4.385394 9.140506 1.007359 3.522186 3.126392 9.416207 7.547306 8.916315 6.731431 8.224835 8.578402 7.421886 6.770004 4.014248 7.118217 8.495640 2.917184 7.662472 8.637355 7.618421 6.311282 8.918051 8.891774 9.484097 7.627279 7.421431 7.336349 8.533054 3.612165 4.424484 6.526708 3.977063 2.986460 9.707008 7.379278 2.574336 7.392779 7.020601 8.672001 0.000000 6.645100 5.304543 2.315592 5.201640 6.371906 5.524487 7.783798 5.212936 7.571818 6.617096 8.158996 2.866450 0.990873 3.170032 10.308497 7.147355 8.943400 5.453927 6.601537 7.314381 6.351975 6.209741 5.854171 7.395917 8.005858 3.695653 8.428507 9.240126 9.002580 4.599022 7.375091 8.033433 7.968451 6.167639 7.144871 6.588879 6.030093 5.175641 6.765098 6.889447 3.961537 3.841391 9.662391 8.709540 6.146664 9.112599 8.513125 10.054241 3.840824 0.000000 C12H21N2O12P3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457.0558829999999 AuxInfo=1/0/N:29,20,24,22,26,23,27,19,18,21,28,25,17,16,5,15,11,8,10,12,13,14,7,9,6,4,2,3,1/E:(20,21)/CRV:3.3,7.3,11.3,12.3,16.1,17.1,19.1,22.1,24.1,27.4,28.4,29.4/rA:50P4P4P4OOOOOO1O1O1OOO1O1NNCCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s1;s2;;s3;s3;s3;;;;s4;s5s18;s19;s4s16s20;s6s18;s1s2;s16;s11s16s17;s2s3;s24;s15s17s27;s27;s18;s19;s20;s20;s21;s22;s22;s5;s23;s23;s24;s26;s26;s17;s7;s8;s29;s29;s29;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1616409 0.0987493 0.0899836 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= 26106 NPrTT= 129955 LenC2= 21296 LenP2D= 61825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 1.42D-03 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 335 338 338 338 338 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2502.51659152284 -2500.40257069359 2.114020829241 -2502.40213786968 -1.999567176089 -2500.69047062799 1.711667241691 -2503.76412507882 -3.073654450827 -2503.79916395164 -0.035038872818 -2503.84368909186 -0.044525140216 -2503.85297781445 -0.009288722598 -2503.85433491603 -0.001357101580 -2503.85461598998 -0.000281073950 -2503.85477379635 -0.000157806372 -2503.85487320162 -0.000099405263 -2503.85489340868 -0.000020207061 -2503.85498292848 -0.000089519797 -2503.85498705528 -0.000004126809 -2503.85498401656 0.000003038725 -2503.85498772593 -0.000003709376 -2503.85498791553 -0.000000189592 -2503.85498791996 -0.000000004435 -2503.85498792043 -0.000000000465 -2503.85498792062 -0.000000000194 -2503.85498792051 0.000000000113 -2503.85498792 22 2.494262022539e+03 -1.356377026498e+04 4.736161079261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403714 IEndB= 403714 NGot= 939524096 MDV= 939264115 LenX= 939264115 LenY= 939136938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523236 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= 700000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.88D-14 1.00D-09 XBig12= 4.98D+02 1.13D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.88D-14 1.00D-09 XBig12= 2.37D+02 4.02D+00. 150 vectors produced by pass 2 Test12= 2.88D-14 1.00D-09 XBig12= 7.03D-01 6.73D-02. 150 vectors produced by pass 3 Test12= 2.88D-14 1.00D-09 XBig12= 6.39D-04 1.70D-03. 126 vectors produced by pass 4 Test12= 2.88D-14 1.00D-09 XBig12= 1.79D-07 3.38D-05. 17 vectors produced by pass 5 Test12= 2.88D-14 1.00D-09 XBig12= 1.34D-11 3.16D-07. 3 vectors produced by pass 6 Test12= 2.88D-14 1.00D-09 XBig12= 3.26D-15 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 746 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.058 15.205 279.500 19.245 -9.929 223.290 441.230 65.586 551.058 62.313 -21.493 421.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11671.100S 2017-07-21T11:07:04.000+02:00 -76.53095 -76.51992 -76.51128 -18.82657 -18.82639 -18.82144 -18.81294 -18.80409 -18.79285 -18.79194 -18.77515 -18.76916 -18.75756 -18.75201 -18.74168 -14.07375 -14.05228 -10.04884 -10.01511 -10.01209 -9.99680 -9.99593 -9.99411 -9.96583 -9.96299 -9.95501 -9.93304 -9.92645 -9.88242 -6.50146 -6.49035 -6.48336 -4.71844 -4.71814 -4.71585 -4.70755 -4.70662 -4.70495 -4.70114 -4.69885 -4.69774 -1.00478 -0.99554 -0.98870 -0.98240 -0.97724 -0.96358 -0.95712 -0.95122 -0.94243 -0.90804 -0.90586 -0.89779 -0.89171 -0.85210 -0.75953 -0.75040 -0.74600 -0.72791 -0.71551 -0.66152 -0.64519 -0.61742 -0.61415 -0.60297 -0.58526 -0.57261 -0.56539 -0.55463 -0.52384 -0.51172 -0.50387 -0.50310 -0.49586 -0.49038 -0.48392 -0.47198 -0.46895 -0.45868 -0.44755 -0.44168 -0.43271 -0.43098 -0.42500 -0.41755 -0.41206 -0.40822 -0.40448 -0.39809 -0.38931 -0.38524 -0.37694 -0.36932 -0.36642 -0.36514 -0.36215 -0.35983 -0.35714 -0.34800 -0.34523 -0.34008 -0.33688 -0.32933 -0.32462 -0.32340 -0.31493 -0.31361 -0.30790 -0.30372 -0.30203 -0.29174 -0.28632 -0.27233 -0.26912 -0.26685 -0.25757 -0.25672 -0.25541 -0.25145 -0.24858 -0.24355 -0.23767 -0.21069 -0.20491 -0.07960 -0.07409 -0.06504 -0.05418 -0.03705 -0.03515 -0.03034 -0.01015 -0.00163 0.00767 0.01678 0.02376 0.02689 0.03099 0.04115 0.04603 0.04915 0.05186 0.05772 0.06303 0.06879 0.07016 0.07120 0.07505 0.09040 0.10016 0.10313 0.11086 0.11165 0.11246 0.11608 0.11839 0.12443 0.13363 0.13993 0.14608 0.14996 0.15706 0.16615 0.17080 0.17365 0.17627 0.17905 0.18461 0.19010 0.20096 0.20322 0.20922 0.21647 0.22590 0.23802 0.24311 0.24978 0.26161 0.26534 0.26737 0.27343 0.27673 0.28418 0.29060 0.29371 0.30229 0.30631 0.31443 0.31518 0.32580 0.33544 0.34586 0.34931 0.36094 0.36292 0.36576 0.37161 0.37839 0.38331 0.39065 0.39615 0.40104 0.40364 0.41401 0.41658 0.42345 0.43284 0.44185 0.45501 0.45807 0.46085 0.46927 0.47734 0.48298 0.49526 0.49954 0.50561 0.51196 0.52646 0.53083 0.54489 0.55035 0.56083 0.57489 0.57993 0.59836 0.60112 0.61070 0.61679 0.62530 0.63108 0.64330 0.65020 0.65867 0.65971 0.67160 0.68663 0.69728 0.69981 0.71581 0.72124 0.72320 0.73802 0.73861 0.74900 0.75644 0.76155 0.76920 0.77917 0.78147 0.79330 0.79617 0.80735 0.81183 0.81478 0.82227 0.82533 0.83866 0.84491 0.85276 0.85624 0.86406 0.86764 0.87311 0.87632 0.89150 0.90283 0.91112 0.92117 0.92310 0.94899 0.96040 0.96140 0.96818 0.97554 0.98428 0.98652 1.00711 1.01494 1.02864 1.03818 1.04123 1.05666 1.09310 1.10804 1.11326 1.12003 1.13506 1.14905 1.16482 1.17882 1.19202 1.21103 1.22384 1.23163 1.24505 1.26024 1.31052 1.32517 1.34163 1.36706 1.38852 1.41857 1.43647 1.49335 1.50960 1.52744 1.57420 1.59493 1.66174 1.67801 1.70954 1.72447 1.75422 1.81376 4.60254 4.62095 4.63556 4.65855 4.66870 4.67637 4.70206 4.70907 4.74587 6.13231 6.16984 6.32946 22.31015 22.39570 22.41529 22.48673 22.53265 22.53860 22.54955 22.57301 22.59220 22.62710 22.64042 22.74048 31.45709 31.48046 41.36634 41.37905 41.39382 41.43724 41.46115 41.47964 41.49682 41.50054 41.50768 41.54417 41.55233 41.56305 166.47176 166.52296 166.71246 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 P P P O O O O O O O O O O O O N N 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 1.294887 1.178076 1.285296 -0.312444 -0.435279 -0.553062 -0.668877 -0.745274 -0.583340 -0.583952 -0.268601 -0.672034 -0.670294 -0.620349 -0.244306 -0.174705 -0.402838 -0.075655 -0.126871 -0.510659 0.008201 -0.271317 -0.984101 -0.230148 0.203720 -1.029932 0.241824 0.088035 -0.774961 0.270898 0.226917 0.240341 0.297151 0.297080 0.232960 0.247781 0.345249 0.373084 0.321983 0.293667 0.413982 0.344173 0.358246 0.400247 0.411214 0.250708 0.256854 0.225344 0.425597 0.405486 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 P P P O O O O O O O O O O O O N N C C C C C C C C C C C C 1.294887 1.178076 1.285296 -0.312444 -0.090030 -0.553062 -0.268631 -0.334060 -0.583340 -0.583952 -0.268601 -0.246436 -0.264809 -0.620349 -0.244306 -0.174705 -0.044592 0.195243 0.100047 0.026833 0.305281 0.209424 -0.289034 0.063519 0.203720 -0.271777 0.241824 0.088035 -0.042056 0.00000 1.41573614e+00 6.76214141e-01 1.30460078e+00 2.52058460e+02 1.52049354e+01 2.79500143e+02 1.92450663e+01 -9.92873662e+00 2.23289956e+02 -31.4569 -10.1849 -8.2122 -4.5956 -0.0015 -0.0015 -0.0014 6.2439 18.7571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.2224 2.7750 18.4473 23.8630 36.9444 41.7196 44.6055 51.3191 61.7113 83.6406 85.4423 106.5021 110.9434 123.8183 124.1846 137.6760 139.7745 153.9073 159.2404 164.8052 173.0760 181.8637 187.3047 201.6864 220.4619 229.1453 243.7513 249.0378 257.2117 276.0602 282.9362 285.3955 295.3734 296.3316 323.9880 329.0730 332.6513 335.8087 344.2053 353.5690 368.9555 374.3545 379.2250 404.1601 422.5761 434.1853 452.6810 467.7689 522.5405 540.1870 590.8180 600.0594 600.3785 621.2159 641.4382 646.2555 665.0681 691.7897 700.3278 714.6179 716.7076 718.0034 738.4782 740.5993 756.1158 758.2346 773.0696 779.2530 818.2618 829.6064 841.6106 859.6644 880.2119 902.2824 924.0387 940.2726 972.5484 980.6450 982.4979 984.6356 1017.1069 1018.3851 1028.4523 1031.7428 1044.7902 1053.7129 1057.2236 1064.3502 1078.5737 1087.6031 1112.5480 1135.6148 1147.3610 1157.4002 1178.6840 1180.9386 1189.6484 1205.8998 1224.3947 1236.8003 1253.0616 1266.9447 1283.1992 1284.6923 1291.8338 1302.8363 1328.0156 1333.6694 1355.7879 1362.0932 1371.2751 1371.9063 1376.3747 1380.1506 1412.3595 1418.5329 1452.5608 1456.9684 1467.4926 1468.6252 1614.9839 1632.1950 1660.3926 2974.9529 2976.7628 2985.3981 2989.9680 3026.5554 3031.6180 3036.8666 3056.6579 3069.2246 3078.6715 3106.9890 3110.9427 3121.0649 3123.1287 3186.2832 3318.5656 3525.1665 3562.3321 3589.0607 3597.3336 3610.8563 8.7505 8.2766 9.2432 7.2955 6.8206 6.0323 7.1191 8.6588 7.2348 1.7610 3.0978 5.5297 4.3196 5.5872 2.8961 2.8837 4.8020 3.7965 4.3140 2.4747 8.2768 5.8466 4.8182 3.8117 2.4066 3.8446 3.3186 4.1148 2.3592 3.4056 3.3334 1.3441 2.6939 3.6312 4.4310 5.8907 4.7855 4.1624 3.5511 3.0045 3.2517 4.7012 9.4832 4.7295 3.2010 5.7339 3.7918 4.9321 3.3363 4.7637 6.2743 2.4247 2.0219 4.1140 4.2196 8.2067 6.4036 6.2635 2.5776 4.6168 5.4142 6.1678 5.7133 4.9926 6.7718 6.9280 6.3346 2.1858 3.7556 1.9332 2.9807 1.8665 3.1043 1.3411 3.1533 2.3576 1.5600 1.7856 1.8816 4.6226 1.7528 1.3336 3.9805 3.8572 2.0370 2.2285 1.8909 3.7466 3.6288 2.9090 3.0216 4.7639 1.1301 1.2264 1.1318 1.3642 1.1075 1.1409 3.5673 1.5362 1.7491 1.2090 1.1868 1.2438 1.4103 1.5571 1.3595 1.9776 1.3708 1.7232 1.1312 1.4844 1.5854 1.1559 1.2914 2.3730 1.0458 1.0921 1.0847 1.0881 5.9520 10.1674 6.0146 1.0651 1.0749 1.0655 1.0372 1.0586 1.0884 1.0673 1.1047 1.0969 1.0871 1.0979 1.1003 1.1046 1.1013 1.0931 1.0651 1.0769 1.0664 1.0663 1.0662 1.0664 0.0050 0.0000 0.0019 0.0024 0.0055 0.0062 0.0083 0.0134 0.0162 0.0073 0.0133 0.0370 0.0313 0.0505 0.0263 0.0322 0.0553 0.0530 0.0645 0.0396 0.1461 0.1139 0.0996 0.0914 0.0689 0.1189 0.1162 0.1504 0.0920 0.1529 0.1572 0.0645 0.1385 0.1879 0.2740 0.3758 0.3120 0.2766 0.2479 0.2213 0.2608 0.3882 0.8035 0.4552 0.3368 0.6369 0.4578 0.6358 0.5367 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