Gaussian 09 GINC-KIMIK2104 CBGUSER 000158146 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 380.2198999999997 0 1 AuxInfo=1/0/N:29,28,22,23,27,19,14,20,26,15,16,25,17,11,18,9,10,12,24,21,13,8,5,7,6,4,2,3,1/CRV:1.3,4.3,8.3,9.3,11.3,12.3,13.3,15.3,19.3,20.3,22.1,23.1,24.1,25.1/rA:53OOOOO1O1O1O1CCCCCCCC3C3C3CC3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s2s9;s4s10;s1s12;s11;s14;s9;s1s15;s5s13;s13;s17s18;s2s6s16;s15;s16;s3s7;s4s8;s24;s25;s26;s26;s9;s10;s11;s12;s14;s14;s15;s19;s19;s19;s20;s22;s22;s22;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13729.inp" -scrdir="/scratch/" chk=000158146.chk nprocshared=8 mem=21GB #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 000158146 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 19 19 19 20 22 22 22 23 23 24 25 26 26 27 27 27 28 28 28 29 29 13 17 11 21 10 24 12 25 18 21 24 25 10 11 16 30 12 31 14 32 13 33 18 19 15 34 35 17 22 36 21 23 20 20 37 38 39 40 41 42 43 44 45 26 27 28 29 46 47 48 49 50 51 52 53 1.4334 1.3934 1.449 1.3539 1.4231 1.3575 1.431 1.3613 1.2208 1.218 1.2228 1.2235 1.5633 1.5485 1.5002 1.0968 1.556 1.0926 1.5469 1.0929 1.5462 1.0871 1.5068 1.5287 1.5495 1.0989 1.0983 1.5028 1.5352 1.0986 1.4676 1.3373 1.3328 1.4551 1.0967 1.095 1.0954 1.0737 1.0956 1.0953 1.0958 1.0642 1.0866 1.4896 1.4987 1.4981 1.3411 1.0943 1.0924 1.0935 1.0928 1.095 1.0954 1.0856 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 A95 A96 A97 A98 A99 A100 13 11 10 12 10 10 10 11 11 16 3 3 3 9 9 12 2 2 2 9 9 14 4 4 4 10 10 13 1 1 1 12 12 18 11 11 11 15 15 34 14 14 14 17 17 22 9 9 21 1 1 15 5 5 13 13 13 13 37 37 38 17 17 18 2 2 6 15 15 15 41 41 42 16 16 44 3 3 7 4 4 8 24 24 28 25 25 25 46 46 47 26 26 26 49 49 50 26 26 52 1 2 3 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 17 21 24 25 11 16 30 16 30 30 9 12 31 12 31 31 9 14 32 14 32 32 10 13 33 13 33 33 12 18 19 18 19 19 15 34 35 34 35 35 17 22 36 22 36 36 21 23 23 15 20 20 13 20 20 37 38 39 38 39 39 18 40 40 6 16 16 41 42 43 42 43 43 44 45 45 7 26 26 8 27 27 28 29 29 46 47 48 47 48 48 49 50 51 50 51 51 52 53 53 106.1857 112.93 115.394 115.2415 117.1456 112.6058 109.08 101.2742 110.4669 105.5134 111.7114 110.6712 102.7344 116.34 106.0775 108.2321 107.0081 106.1986 105.0875 114.2929 113.4892 110.0226 108.1055 110.0336 101.8457 118.7 113.7025 103.1344 110.6034 102.3162 108.1355 112.4034 113.3564 109.3892 115.7837 109.5067 109.2947 108.4847 108.9074 104.234 111.384 110.0224 107.2287 114.0188 107.3662 106.4392 111.0619 128.4504 120.4213 114.5949 117.4493 127.8306 126.1459 123.5245 110.3045 110.9771 111.5068 111.2461 107.7858 106.2377 108.8811 102.0614 130.8621 126.7229 125.6025 107.2434 127.1462 110.6394 111.9346 111.0664 107.7093 107.1435 108.1558 124.1523 120.582 114.881 126.1832 109.2657 124.5512 126.6175 109.3261 124.0563 120.3186 117.3135 122.368 108.4801 111.3943 110.4082 108.8877 107.6893 109.8832 111.0827 110.4976 111.8239 108.6025 107.33 107.3455 120.835 122.6593 116.5057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 17 17 17 13 13 21 21 21 11 11 24 24 24 10 10 25 25 25 12 12 11 11 11 16 16 16 30 30 30 10 10 10 16 16 16 30 30 30 10 10 11 11 30 30 3 3 3 9 9 9 31 31 31 2 2 2 9 9 9 32 32 32 4 4 4 10 10 10 33 33 33 1 1 12 12 19 19 1 1 1 12 12 12 18 18 18 11 11 11 34 34 34 35 35 35 14 14 22 22 36 36 14 14 14 17 17 17 36 36 36 9 9 23 23 9 9 21 21 1 1 15 15 5 5 13 13 3 3 7 7 4 4 4 8 8 8 24 24 24 29 29 29 24 24 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 13 13 13 17 17 11 11 11 21 21 10 10 10 24 24 12 12 12 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 21 21 21 21 23 23 23 23 20 20 20 20 20 20 20 20 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 12 18 19 15 20 9 14 32 6 16 9 12 31 7 26 10 13 33 8 27 3 12 31 3 12 31 3 12 31 2 14 32 2 14 32 2 14 32 21 23 21 23 21 23 4 13 33 4 13 33 4 13 33 15 34 35 15 34 35 15 34 35 1 18 19 1 18 19 1 18 19 5 20 5 20 5 20 37 38 39 37 38 39 37 38 39 17 22 36 17 22 36 17 22 36 1 20 1 20 1 20 41 42 43 41 42 43 41 42 43 2 6 2 6 44 45 44 45 18 40 18 40 17 40 17 40 28 29 28 29 46 47 48 46 47 48 49 50 51 49 50 51 52 53 52 53 107.441 -12.4824 -127.8915 -163.8135 12.4389 7.2796 129.7499 -113.6609 176.134 -4.8285 176.5592 -52.0899 63.2566 0.0059 -179.947 -54.0838 174.8448 65.9632 -30.0032 149.9821 15.4959 -112.9017 126.6994 -101.3427 130.2596 9.8608 141.8761 13.4784 -106.9204 -129.1371 113.5962 -13.6869 -6.2706 -123.5374 109.1796 105.168 -12.0987 -139.3817 129.663 -53.3324 3.7219 -179.2735 -111.4517 65.5529 171.1813 -62.6688 58.8842 -59.9168 66.2332 -172.2138 59.3216 -174.5285 -52.9755 147.2887 24.2863 -89.3168 -94.9809 142.0168 28.4137 34.0629 -88.9394 157.4575 78.619 -167.7112 -43.0197 -46.6029 67.067 -168.2415 -173.3548 -59.685 65.0065 -171.7508 10.0267 69.5901 -108.6324 -57.2571 124.5204 61.1364 -178.6846 -56.9224 -175.8536 -55.6746 66.0875 -49.5484 70.6306 -167.6073 45.7964 -81.6446 162.992 169.3349 41.894 -73.4694 -77.8008 154.7583 39.3949 50.8772 -124.9113 176.1205 0.332 -66.235 117.9765 -56.668 63.4709 -175.5252 177.37 -62.4911 58.5127 59.1937 179.3326 -59.6636 0.3538 179.372 -176.9261 2.092 9.9601 -177.5321 -173.2817 -0.7739 -5.589 -178.9671 170.0956 -3.2825 178.4849 -7.7616 -3.2368 170.5166 -0.0434 179.9539 -179.9973 0.0001 72.9201 -46.9154 -169.2933 -107.0941 133.0704 10.6924 -60.8288 59.7762 179.2853 119.174 -120.221 -0.7119 179.9819 0.0454 -0.0208 -179.9573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 311 318 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 22026 LenP2D= 68569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 1.07D-03 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 311 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00178 0.00255 0.00291 0.00306 0.00487 0.00554 0.00573 0.00709 0.00789 0.00865 0.01100 0.01229 0.01448 0.01616 0.01705 0.01933 0.02090 0.02159 0.02439 0.02713 0.02858 0.02876 0.02947 0.02958 0.03239 0.03568 0.03704 0.03781 0.04071 0.04095 0.04154 0.04429 0.04556 0.04631 0.04796 0.04933 0.05227 0.05380 0.05448 0.05587 0.05632 0.05771 0.05967 0.06363 0.06538 0.07066 0.07195 0.07220 0.07248 0.07426 0.07452 0.07664 0.08241 0.08446 0.08613 0.09218 0.10006 0.10798 0.11312 0.14492 0.15543 0.15672 0.15734 0.15833 0.15982 0.15991 0.15998 0.16001 0.16002 0.16006 0.16010 0.16020 0.16046 0.16048 0.16065 0.16258 0.16383 0.16567 0.18208 0.18383 0.19172 0.19421 0.21470 0.22045 0.22858 0.23441 0.23899 0.24143 0.24782 0.24918 0.24987 0.25114 0.25202 0.25507 0.25723 0.26152 0.26901 0.27497 0.27969 0.28268 0.28965 0.29053 0.29764 0.30027 0.30915 0.31472 0.32126 0.32482 0.32714 0.33220 0.33746 0.33819 0.33848 0.33981 0.34031 0.34073 0.34111 0.34169 0.34183 0.34207 0.34227 0.34276 0.34291 0.34309 0.34396 0.34416 0.34505 0.34525 0.34651 0.34748 0.35215 0.35338 0.35404 0.35753 0.36206 0.36478 0.36927 0.37975 0.38543 0.41343 0.42840 0.44348 0.48587 0.52513 0.54519 0.55935 0.57057 0.58066 0.91115 0.93937 0.94068 0.96080 RFO step: Lambda=-2.14988726D-08. 1 2 0.00100702 0.00000077 0.00000072 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 A92 A93 A94 A95 A96 A97 A98 A99 A100 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 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 2.83978 2.64827 2.84079 2.66702 2.80032 2.69240 2.81850 2.67779 2.38560 2.35111 2.36576 2.35429 2.95884 2.97978 2.88204 2.08591 2.93731 2.08987 2.92976 2.08305 2.92207 2.09543 2.96092 2.89568 2.97100 2.08746 2.08658 2.84058 2.91749 2.09529 2.82880 2.56141 2.60400 2.75726 2.08390 2.08468 2.08269 2.05491 2.08528 2.08870 2.08758 2.07050 2.07094 2.82649 2.85485 2.86008 2.57479 2.08617 2.08568 2.07696 2.08881 2.08815 2.08394 2.06934 2.06972 1.87776 1.94969 2.02553 2.04962 2.04506 1.95089 1.84791 1.80711 1.90199 1.90904 1.93353 1.89179 1.86629 2.05081 1.88617 1.82417 1.85565 1.86375 1.82796 2.02942 1.92943 1.94288 1.80895 1.91299 1.89486 2.08627 1.89403 1.86064 1.89082 1.81067 1.89824 1.94615 1.97516 1.93434 1.99234 1.87743 1.91683 1.87953 1.91676 1.87676 1.88607 1.96024 1.86859 1.95540 1.89172 1.89875 1.92189 2.24365 2.11763 1.98204 1.98358 2.30836 2.15994 2.27345 1.84977 1.92130 1.90905 1.93044 1.89542 1.89720 1.91002 1.89900 2.20445 2.17708 2.13291 1.88956 2.26071 1.91813 1.94460 1.94743 1.87934 1.88314 1.88880 2.13691 2.08833 2.05793 2.12749 1.93940 2.21628 2.14746 1.91503 2.22068 2.08274 2.03573 2.16454 1.92244 1.92457 1.91469 1.87067 1.91532 1.91574 1.92512 1.94166 1.92940 1.87419 1.89587 1.89608 2.11563 2.10765 2.05990 2.01368 -0.05624 -2.11598 -2.92556 0.08880 -0.03943 2.13807 -2.08280 -3.12057 0.02462 2.28544 -1.72369 0.23403 -0.04994 3.09774 -2.19311 1.84420 -0.18186 -0.04526 3.10080 0.38955 -1.79759 2.42875 -1.69159 2.40445 0.34761 2.51427 0.32713 -1.72971 -2.11940 2.09215 -0.14495 0.03684 -2.03479 2.01130 2.06741 -0.00423 -2.24132 2.19302 -0.95438 -0.02384 3.11194 -2.04942 1.08636 3.03456 -1.11401 1.02273 -1.04096 1.09365 -3.05280 1.04886 -3.09971 -0.96297 2.42118 0.33682 -1.70076 -1.79479 2.40404 0.36645 0.43572 -1.64864 2.59696 1.25412 -3.04719 -0.85231 -0.82837 1.15352 -2.93479 -2.98144 -0.99956 1.19532 -3.13902 0.01020 1.11278 -2.02119 -1.10446 2.04475 1.06586 -3.13604 -1.03107 -3.11511 -1.03383 1.07113 -0.91393 1.16736 -3.01086 0.70897 -1.45674 2.74336 2.79214 0.62643 -1.45665 -1.45231 2.66517 0.58209 0.89077 -2.09312 3.05939 0.07550 -1.12855 2.17074 -1.08193 0.99971 3.11306 3.07456 -1.12698 0.98637 0.98343 3.06507 -1.10476 0.00094 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-0.00011 0.00011 0.00000 0.00007 -0.00023 0.00015 -0.00002 0.00004 0.00000 -0.00005 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00019 0.00001 -0.00016 -0.00013 -0.00001 0.00082 0.00090 0.00090 -0.00029 -0.00038 -0.00076 -0.00062 -0.00068 -0.00006 -0.00001 -0.00061 -0.00061 -0.00063 0.00011 0.00022 0.00014 0.00002 0.00011 0.00013 0.00002 0.00011 0.00019 0.00007 0.00016 -0.00085 -0.00072 -0.00081 -0.00090 -0.00078 -0.00086 -0.00094 -0.00082 -0.00091 0.00077 0.00084 0.00071 0.00078 0.00076 0.00083 0.00008 0.00018 0.00006 0.00018 0.00029 0.00016 0.00009 0.00020 0.00007 -0.00013 -0.00014 -0.00017 -0.00018 -0.00018 -0.00022 -0.00015 -0.00016 -0.00019 0.00015 0.00006 0.00012 0.00016 0.00007 0.00013 0.00024 0.00015 0.00021 -0.00005 -0.00001 0.00006 0.00010 0.00005 0.00010 0.00037 0.00039 0.00039 0.00037 0.00039 0.00038 0.00027 0.00029 0.00029 0.00063 0.00059 0.00062 0.00063 0.00058 0.00061 0.00066 0.00061 0.00064 -0.00045 -0.00060 -0.00039 -0.00054 -0.00038 -0.00053 0.00011 0.00013 0.00013 0.00013 0.00015 0.00015 0.00008 0.00011 0.00010 -0.00024 -0.00034 -0.00031 -0.00040 0.00000 -0.00005 0.00008 0.00004 0.00000 0.00003 0.00015 0.00018 0.00005 0.00002 0.00000 -0.00003 -0.00036 -0.00039 -0.00031 -0.00033 0.00329 0.00321 0.00295 0.00342 0.00333 0.00307 -0.00026 -0.00031 -0.00026 -0.00024 -0.00029 -0.00024 0.00016 -0.00010 0.00013 -0.00012 2.83968 2.64826 2.84080 2.66689 2.80039 2.69245 2.81850 2.67791 2.38561 2.35112 2.36574 2.35427 2.95882 2.97982 2.88205 2.08594 2.93729 2.08987 2.92973 2.08307 2.92209 2.09543 2.96097 2.89564 2.97089 2.08746 2.08658 2.84059 2.91748 2.09531 2.82884 2.56140 2.60401 2.75725 2.08390 2.08467 2.08269 2.05491 2.08528 2.08870 2.08758 2.07050 2.07094 2.82651 2.85483 2.86008 2.57480 2.08620 2.08563 2.07698 2.08882 2.08815 2.08394 2.06934 2.06972 1.87778 1.94973 2.02552 2.04958 2.04515 1.95080 1.84796 1.80712 1.90196 1.90901 1.93353 1.89181 1.86630 2.05091 1.88610 1.82410 1.85564 1.86359 1.82804 2.02957 1.92934 1.94291 1.80886 1.91314 1.89490 2.08625 1.89403 1.86056 1.89079 1.81068 1.89828 1.94599 1.97517 1.93447 1.99233 1.87743 1.91683 1.87955 1.91674 1.87679 1.88599 1.96031 1.86855 1.95545 1.89175 1.89871 1.92186 2.24374 2.11757 1.98201 1.98358 2.30840 2.15992 2.27349 1.84975 1.92132 1.90909 1.93043 1.89541 1.89719 1.91001 1.89899 2.20440 2.17715 2.13292 1.88959 2.26067 1.91813 1.94463 1.94742 1.87934 1.88313 1.88879 2.13698 2.08829 2.05791 2.12749 1.93939 2.21628 2.14743 1.91505 2.22069 2.08275 2.03571 2.16454 1.92233 1.92468 1.91469 1.87073 1.91510 1.91589 1.92510 1.94169 1.92940 1.87415 1.89588 1.89610 2.11563 2.10766 2.05989 2.01349 -0.05623 -2.11614 -2.92569 0.08880 -0.03861 2.13897 -2.08190 -3.12086 0.02424 2.28468 -1.72430 0.23335 -0.05001 3.09773 -2.19372 1.84358 -0.18250 -0.04516 3.10102 0.38969 -1.79757 2.42886 -1.69146 2.40447 0.34771 2.51446 0.32720 -1.72956 -2.12025 2.09143 -0.14576 0.03595 -2.03556 2.01044 2.06646 -0.00505 -2.24223 2.19379 -0.95353 -0.02313 3.11273 -2.04866 1.08720 3.03464 -1.11383 1.02279 -1.04079 1.09393 -3.05263 1.04895 -3.09952 -0.96290 2.42105 0.33668 -1.70094 -1.79496 2.40385 0.36624 0.43557 -1.64879 2.59677 1.25427 -3.04713 -0.85219 -0.82820 1.15359 -2.93466 -2.98120 -0.99941 1.19553 -3.13907 0.01019 1.11284 -2.02109 -1.10441 2.04485 1.06623 -3.13565 -1.03069 -3.11475 -1.03344 1.07152 -0.91366 1.16765 -3.01058 0.70960 -1.45616 2.74398 2.79277 0.62702 -1.45603 -1.45165 2.66578 0.58273 0.89033 -2.09372 3.05900 0.07496 -1.12894 2.17020 -1.08182 0.99984 3.11319 3.07469 -1.12683 0.98652 0.98351 3.06518 -1.10466 0.00070 -3.13704 -3.13565 0.00980 0.00564 3.14120 3.14092 -0.00670 -0.08264 3.13451 2.90129 -0.16474 -3.09276 -0.02527 0.04048 3.10797 -0.14563 3.01579 3.00249 -0.11928 1.05104 -1.01017 -3.12240 -2.08572 2.13625 0.02402 -1.07042 1.00742 3.11569 2.04979 -2.15555 -0.04729 3.13800 -0.00005 0.01726 -3.12079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000006 0.004318 0.001007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.486783e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 19 19 19 20 22 22 22 23 23 24 25 26 26 27 27 27 28 28 28 29 29 13 17 11 21 10 24 12 25 18 21 24 25 10 11 16 30 12 31 14 32 13 33 18 19 15 34 35 17 22 36 21 23 20 20 37 38 39 40 41 42 43 44 45 26 27 28 29 46 47 48 49 50 51 52 53 1.5027 1.4014 1.5033 1.4113 1.4819 1.4248 1.4915 1.417 1.2624 1.2442 1.2519 1.2458 1.5657 1.5768 1.5251 1.1038 1.5544 1.1059 1.5504 1.1023 1.5463 1.1089 1.5669 1.5323 1.5722 1.1046 1.1042 1.5032 1.5439 1.1088 1.4969 1.3554 1.378 1.4591 1.1028 1.1032 1.1021 1.0874 1.1035 1.1053 1.1047 1.0957 1.0959 1.4957 1.5107 1.5135 1.3625 1.104 1.1037 1.0991 1.1053 1.105 1.1028 1.095 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A92 A93 A94 A95 A96 A97 A98 A99 A100 13 11 10 12 10 10 10 11 11 16 3 3 3 9 9 12 2 2 2 9 9 14 4 4 4 10 10 13 1 1 1 12 12 18 11 11 11 15 15 34 14 14 14 17 17 22 9 9 21 1 1 15 5 5 13 13 13 13 37 37 38 17 17 18 2 2 6 15 15 15 41 41 42 16 16 44 3 3 7 4 4 8 24 24 28 25 25 25 46 46 47 26 26 26 49 49 50 26 26 52 1 2 3 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 17 21 24 25 11 16 30 16 30 30 9 12 31 12 31 31 9 14 32 14 32 32 10 13 33 13 33 33 12 18 19 18 19 19 15 34 35 34 35 35 17 22 36 22 36 36 21 23 23 15 20 20 13 20 20 37 38 39 38 39 39 18 40 40 6 16 16 41 42 43 42 43 43 44 45 45 7 26 26 8 27 27 28 29 29 46 47 48 47 48 48 49 50 51 50 51 51 52 53 53 107.5877 111.709 116.0542 117.4344 117.1735 111.7778 105.8773 103.5396 108.9762 109.38 110.7829 108.3915 106.9305 117.503 108.0698 104.517 106.3212 106.7847 104.7344 116.2773 110.5484 111.3187 103.6451 109.6064 108.5673 119.5346 108.5197 106.6067 108.3362 103.7436 108.7614 111.5064 113.168 110.8296 114.1527 107.5691 109.8262 107.6894 109.8224 107.5307 108.0637 112.3136 107.0623 112.036 108.3874 108.7902 110.1161 128.5516 121.3315 113.5623 113.6506 132.2595 123.7554 130.2591 105.9838 110.0822 109.3807 110.6063 108.5993 108.7018 109.4362 108.8046 126.3059 124.7376 122.2065 108.2638 129.5292 109.9007 111.4176 111.5796 107.6783 107.8962 108.2204 122.4357 119.6528 117.9107 121.8964 111.1192 126.9834 123.0405 109.7233 127.2356 119.332 116.6386 124.0188 110.1474 110.2698 109.7034 107.1812 109.74 109.7638 110.3013 111.2488 110.5462 107.3834 108.6253 108.6373 121.2164 120.7597 118.0236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 17 17 17 13 13 21 21 21 11 11 24 24 24 10 10 25 25 25 12 12 11 11 11 16 16 16 30 30 30 10 10 10 16 16 16 30 30 30 10 10 11 11 30 30 3 3 3 9 9 9 31 31 31 2 2 2 9 9 9 32 32 32 4 4 4 10 10 10 33 33 33 1 1 12 12 19 19 1 1 1 12 12 12 18 18 18 11 11 11 34 34 34 35 35 35 14 14 22 22 36 36 14 14 14 17 17 17 36 36 36 9 9 23 23 9 9 21 21 1 1 15 15 5 5 13 13 3 3 7 7 4 4 4 8 8 8 24 24 24 29 29 29 24 24 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 13 13 13 17 17 11 11 11 21 21 10 10 10 24 24 12 12 12 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 21 21 21 21 23 23 23 23 20 20 20 20 20 20 20 20 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 12 18 19 15 20 9 14 32 6 16 9 12 31 7 26 10 13 33 8 27 3 12 31 3 12 31 3 12 31 2 14 32 2 14 32 2 14 32 21 23 21 23 21 23 4 13 33 4 13 33 4 13 33 15 34 35 15 34 35 15 34 35 1 18 19 1 18 19 1 18 19 5 20 5 20 5 20 37 38 39 37 38 39 37 38 39 17 22 36 17 22 36 17 22 36 1 20 1 20 1 20 41 42 43 41 42 43 41 42 43 2 6 2 6 44 45 44 45 18 40 18 40 17 40 17 40 28 29 28 29 46 47 48 46 47 48 49 50 51 49 50 51 52 53 52 115.3752 -3.2225 -121.2367 -167.6221 5.0881 -2.2591 122.5021 -119.3357 -178.7954 1.4107 130.9459 -98.7601 13.4088 -2.8615 177.4874 -125.6559 105.6647 -10.4201 -2.5933 177.6628 22.3196 -102.9944 139.1573 -96.9212 137.7648 19.9165 144.0569 18.743 -99.1054 -121.4329 119.8713 -8.3048 2.111 -116.5847 115.2392 118.4537 -0.2421 -128.4182 125.6509 -54.6819 -1.3661 178.3011 -117.4233 62.2439 173.8677 -63.8281 58.598 -59.6428 62.6614 -174.9125 60.0955 -177.6003 -55.1742 138.7235 19.2984 -97.4464 -102.8337 137.7411 20.9963 24.9651 -94.4601 148.7951 71.8555 -174.5909 -48.8337 -47.4618 66.0918 -168.1511 -170.8242 -57.2706 68.4866 -179.8524 0.5843 63.7578 -115.8054 -63.281 117.1558 61.0694 -179.6818 -59.0762 -178.4829 -59.2341 61.3715 -52.3642 66.8845 -172.5098 40.6209 -83.4652 157.1831 159.9781 35.892 -83.4596 -83.2112 152.7027 33.3511 51.0376 -119.927 175.2903 4.3258 -64.6613 124.3741 -61.9901 57.279 178.365 176.1595 -64.5714 56.5147 56.3465 175.6156 -63.2984 0.0537 -179.7202 -179.6415 0.5846 0.3229 179.98 179.957 -0.3859 -4.7352 179.5927 166.2232 -9.4489 -177.2053 -1.4492 2.3189 178.075 -8.3231 172.814 172.0476 -6.8153 60.0314 -58.0624 -179.0693 -119.6989 122.2072 1.2003 -61.3158 57.7387 178.5308 117.4579 -123.4876 -2.6955 179.7854 0.003 0.9814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 380.2198999999997 AuxInfo=1/0/N:29,28,22,23,27,19,14,20,26,15,16,25,17,11,18,9,10,12,24,21,13,8,5,7,6,4,2,3,1/CRV:1.3,4.3,8.3,9.3,11.3,12.3,13.3,15.3,19.3,20.3,22.1,23.1,24.1,25.1/rA:53OOOOO1O1O1O1CCCCCCCC3C3C3CC3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s2s9;s4s10;s1s12;s11;s14;s9;s1s15;s5s13;s13;s17s18;s2s6s16;s15;s16;s3s7;s4s8;s24;s25;s26;s26;s9;s10;s11;s12;s14;s14;s15;s19;s19;s19;s20;s22;s22;s22;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2000138 0.1758516 0.1507509 -18.76543 -18.75869 -18.75695 -10.04815 -10.03610 -10.02850 -9.99474 -9.99448 -9.99367 -9.99161 -9.98524 -9.98175 -9.94657 -9.94058 -9.93751 -9.92803 -9.91927 -9.91862 -9.91599 -9.91582 -9.90752 -9.90613 -9.90549 -9.89952 -1.06259 -1.05451 -1.04263 -1.03991 -0.97794 -0.97484 -0.96820 -0.96351 -0.79491 -0.78992 -0.76330 -0.75217 -0.74630 -0.71862 -0.71429 -0.69624 -0.65970 -0.64229 -0.63599 -0.63543 -0.61654 -0.59376 -0.57808 -0.56029 -0.54662 -0.53700 -0.53157 -0.50519 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0.00001 0.00056 0.00021 0.00041 0.00015 0.00004 0.00025 -0.00160 -0.00010 0.00018 0.00011 0.00021 0.00013 0.00008 0.00087 -0.00185 0.00822 -0.00761 -0.00160 -0.00182 0.00041 0.00020 0.00039 -0.00117 -0.00365 0.00035 0.00219 0.00358 -0.00263 -0.00597 0.00181 0.00753 -0.00148 0.01468 0.00221 0.00301 0.00484 -0.02289 0.00791 -0.01056 0.02208 0.03425 0.01646 0.01148 -0.00656 -0.01031 0.01514 -0.00399 -0.00249 0.00210 -0.03779 0.00490 -0.01792 0.01074 -0.00087 0.01880 0.01924 0.00979 -0.00247 -0.00269 0.00709 -0.00303 -0.01425 -0.02501 0.02182 0.00451 0.00586 -0.00273 0.02402 0.01114 -0.00769 0.03097 0.00007 0.01390 -0.02964 -0.00855 0.05281 -0.08859 0.01167 -0.10568 -0.01954 0.04746 0.03612 0.01784 0.00964 0.00483 -0.00049 0.00694 -0.00732 -0.00049 0.02344 -0.00305 0.01055 -0.00658 -0.00157 -0.01231 -0.00234 -0.00957 -0.02677 0.05849 0.02413 -0.01196 -0.00018 -0.03095 0.05406 -0.06214 0.00720 -0.02692 0.04977 -0.03251 -0.12222 -0.08389 0.12491 0.28725 -0.06580 -0.17851 -0.41777 0.07789 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-0.57274 -0.54427 -0.38924 0.52943 -0.03390 0.37305 -0.13643 -0.06661 -0.11302 0.07705 -0.54716 -0.02750 0.09207 -0.07055 0.14601 0.21702 0.24149 0.12905 0.02995 0.08782 -0.06702 -0.04236 -0.00588 0.30137 0.08577 0.11440 0.00938 -0.20629 -0.07870 -0.12516 0.03240 0.44388 0.15020 1.09915 0.93053 2.38942 -2.10522 0.09556 -1.33164 -0.08632 1.40850 -0.93683 -0.23861 0.38229 -0.46839 -0.73158 0.47123 0.11085 -0.04755 -0.05433 -0.03624 -0.02626 0.13441 -0.15088 0.02176 0.27581 0.25484 -0.18751 0.45053 -0.04429 -0.02635 0.00275 0.01764 -0.01571 -0.03950 -0.00843 -0.07666 -0.03884 0.00575 -0.02494 0.03953 -0.00625 0.08186 0.07715 -0.00666 -0.00488 -0.03361 0.07180 -0.00995 -0.00141 -0.01050 -0.00005 0.02164 0.00693 0.01392 -0.01143 -0.00167 -0.04906 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1.1120 2.0399 -4.0277 4.6497 -191.8900 -167.9365 -163.8848 23.9010 14.4027 3.4245 -17.3196 6.6339 10.6857 23.9010 14.4027 3.4245 49.5588 26.8266 9.9028 8.4666 -59.8993 -26.0786 44.7542 1.0315 -58.9670 25.9155 -5445.8465 -4001.3994 -2771.9805 282.2856 261.3433 52.7439 35.9810 47.6998 2.6818 -1469.0301 -1212.1301 -1105.8086 -78.8281 52.4715 13.2848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2198999999997 AuxInfo=1/0/N:29,28,22,23,27,19,14,20,26,15,16,25,17,11,18,9,10,12,24,21,13,8,5,7,6,4,2,3,1/CRV:1.3,4.3,8.3,9.3,11.3,12.3,13.3,15.3,19.3,20.3,22.1,23.1,24.1,25.1/rA:53OOOOO1O1O1O1CCCCCCCC3C3C3CC3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s2s9;s4s10;s1s12;s11;s14;s9;s1s15;s5s13;s13;s17s18;s2s6s16;s15;s16;s3s7;s4s8;s24;s25;s26;s26;s9;s10;s11;s12;s14;s14;s15;s19;s19;s19;s20;s22;s22;s22;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1749981 0.1532299 0.1500842 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= 329 329 329 329 329 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 21702 LenP2D= 66794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 1.23D-03 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 326 328 328 329 329 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1413.89522061814 -1413.56230866981 0.332911948331 -1414.24361207258 -0.681303402765 -1414.40975435614 -0.166142283567 -1414.55134023102 -0.141585874875 -1414.56210253985 -0.010762308828 -1414.56309199996 -0.000989460108 -1414.56335314797 -0.000261148019 -1414.56339429341 -0.000041145439 -1414.56346225432 -0.000067960903 -1414.56346162810 0.000000626214 -1414.56346310490 -0.000001476793 -1414.56346336616 -0.000000261263 -1414.56346347300 -0.000000106840 -1414.56346348288 -0.000000009879 -1414.56346348297 -0.000000000090 -1414.56346348316 -0.000000000197 -1414.56346348322 -0.000000000060 -1414.56346348 18 1.410441699739e+03 -9.686214482173e+03 3.671361236021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003046. IVT= 366120 IEndB= 366120 NGot= 2818572288 MDV= 1177048183 LenX= 1177048183 LenY= 1176933498 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.37483031e-01 8.02551440e-01 -1.58461450e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024459706 0.023591545 -0.008313372 -0.001052669 0.039974962 0.005044491 -0.007702328 0.033137752 -0.008178926 -0.015369775 0.018278247 -0.033304412 0.049121757 -0.041635786 0.021695317 -0.036594465 0.013318296 0.021787180 0.001849081 -0.041587239 0.000366570 0.016622095 -0.011059261 0.034232248 0.005902320 -0.004798385 0.005504701 -0.014457400 -0.010220375 -0.013645607 0.019895099 0.011682949 -0.023077191 0.026732911 0.000443795 -0.004756967 -0.001676572 -0.025990093 -0.011714452 -0.004501632 -0.005144523 -0.007199319 -0.004198672 0.004226380 -0.002215515 -0.000704558 -0.013167242 -0.000063196 -0.041507394 0.051613053 -0.017124421 0.009091550 0.025966477 0.014860104 -0.001869726 -0.005710038 -0.005413170 0.004954846 -0.023076994 0.000174335 0.005469270 -0.021806021 -0.009914013 0.006765029 -0.001954773 -0.000573802 -0.010509648 -0.003678107 0.015173391 0.030904774 0.029562924 0.037714093 -0.033509504 -0.016967481 -0.020624325 -0.003349632 0.003662375 -0.001791755 -0.004502340 -0.010852329 -0.006318628 -0.001511539 0.003343739 0.003085318 0.013916214 -0.006137033 0.009966093 0.007362192 0.000702910 -0.006259655 -0.003296433 -0.012459617 -0.002604213 0.006915066 -0.003345835 0.003698145 0.008061363 0.002990160 0.018210776 0.000577602 0.004451046 0.005067238 -0.002453048 -0.005556938 -0.002447235 -0.002831374 0.000250993 -0.007834310 0.003979084 0.004798211 0.000454287 0.002274446 -0.003296612 0.003556611 -0.005723270 -0.002560352 0.000834433 0.004791322 0.004544832 0.001285988 -0.004055647 0.002736060 -0.001380409 0.000306095 -0.000603705 0.006712103 0.006338441 0.001513357 -0.000804818 0.006340234 -0.014491724 -0.005150356 -0.006177549 0.004043750 0.003195532 -0.000940257 -0.003113780 -0.008062788 -0.001688862 0.003062997 -0.004589036 -0.002104759 -0.003134754 0.002452887 -0.002563961 0.004045833 -0.006777509 -0.007037246 0.002874793 -0.000213675 0.004457074 0.000343535 0.003657383 0.004227977 0.004031959 0.004205151 -0.000505876 -0.006843933 -0.002581296 0.051613053 0.014628487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1414.64052313233 -1414.64058024585 -0.000057113514 -1414.64097263413 -0.000392388283 -1414.64095925350 0.000013380633 -1414.64097479664 -0.000015543143 -1414.64097476502 0.000000031617 -1414.64097502417 -0.000000259144 -1414.64097504274 -0.000000018568 -1414.64097504415 -0.000000001409 -1414.64097504425 -0.000000000106 -1414.64097504433 -0.000000000080 -1414.64097504 11 1.408100426769e+03 -9.466734472549e+03 3.563488244297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003046. IVT= 366120 IEndB= 366120 NGot= 2818572288 MDV= 1177048183 LenX= 1177048183 LenY= 1176933498 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.609526 22.617159 22.634299 22.642763 22.652058 22.668939 22.677697 22.681458 22.703885 22.717218 41.507238 41.508951 41.516589 41.528392 41.547873 41.553531 41.569706 41.581770 29.115202 29.115608 29.115253 29.115209 29.116727 29.116695 29.116862 29.117044 15.957861 15.956611 15.955790 15.954743 15.954797 15.956997 15.957274 15.957442 15.958593 15.957592 15.955694 15.953430 15.955945 15.954689 15.954769 15.956537 15.952151 15.955224 15.956614 15.955054 15.955478 2.439493 2.471254 2.437372 2.461817 2.728237 2.724298 2.798269 2.737948 1.518117 1.626337 1.688639 1.616027 1.711653 1.568499 1.597452 1.610789 1.502708 1.461827 1.500430 1.688589 1.704034 1.521335 1.627679 1.626163 1.636593 1.573793 1.638264 1.585344 1.664521 1.308339 1.281818 1.429519 1.462163 1.502402 1.347086 1.400445 1.513243 1.569583 1.727874 1.470409 1.526089 1.363544 1.437588 1.479777 1.522010 1.569427 1.783564 1.473801 1.475908 1.573718 1.485491 1.308751 1.476064 1.349023 1.516176 1.448491 1.938996 1.482898 1.571388 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2.066827 2.341481 2.134373 2.442456 2.450173 2.440971 2.658299 2.013502 2.223370 2.349988 2.198887 2.093015 2.162332 2.000982 2.042309 2.032001 1.974117 2.161410 2.225458 2.282702 2.516946 2.153363 1.962137 1.957805 1.888452 2.625701 2.333452 2.150771 2.581773 2.279071 2.256620 2.109302 2.399711 2.423151 2.347222 2.409612 2.615905 2.625956 2.580621 2.554580 2.586192 2.597778 2.657004 2.588561 2.553972 2.696975 2.772001 2.750054 2.855547 2.716779 2.792552 2.837630 2.800292 2.821812 2.956677 2.732885 2.894092 2.921802 2.935519 2.947062 2.817916 2.794452 2.952187 2.902847 2.881970 2.972321 2.975777 2.874170 2.864275 2.867571 2.769400 2.707956 2.691299 2.761924 2.789322 2.853829 2.852266 2.916120 2.765018 2.874101 2.798444 2.746526 2.779269 2.772035 2.829432 2.784568 2.926460 2.759842 2.868444 2.862277 2.741299 3.101923 3.131342 3.086723 3.016552 3.191606 3.194496 3.109521 3.180413 3.153695 3.209658 3.495213 5.142158 5.048479 5.127258 5.258555 5.163097 5.342643 5.289429 5.421005 57.409147 57.410539 57.405154 57.407461 57.412248 57.408770 57.396216 57.397898 57.408094 57.400255 57.390080 57.402878 57.395757 57.397311 57.389908 57.387453 57.387959 57.398591 57.395803 57.386296 57.390971 105.842985 105.847682 105.847283 105.845730 105.840483 105.840062 105.839237 105.839201 1.408100426769D+03 PT34007.800S Sat Sep 2 05:54:07 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13233 0.85927 0.94489 0.93216 1.24241 0.98050 1.22220 0.39265 0.15494 0.40160 1.13230 0.85930 0.94680 0.89415 1.04452 1.20446 1.20768 0.18340 0.34646 0.38579 1.13226 0.85929 0.93868 0.91298 1.10269 1.21324 1.15683 0.24118 0.36000 0.34906 1.13226 0.85934 0.93975 0.90113 1.16369 1.11909 1.18796 0.27670 0.30164 0.35760 1.13245 0.85917 0.97374 0.84593 1.08316 1.30167 1.01526 0.24791 0.39174 0.31658 1.13248 0.85919 0.97616 0.83892 1.05751 1.30774 1.03219 0.24001 0.43694 0.31799 1.13246 0.85915 0.97299 0.85485 1.19672 1.06561 1.14273 0.40188 0.19798 0.37776 1.13250 0.85914 0.97640 0.85249 1.25969 1.07020 1.06350 0.39839 0.34358 0.23332 1.17419 0.81385 0.71706 0.67561 0.86760 0.86591 0.94303 0.01547 0.01716 0.13368 1.17433 0.81381 0.73266 0.68011 0.84298 0.88047 0.86259 0.00531 0.08467 0.08890 1.17438 0.81387 0.74215 0.59927 0.78984 0.87336 0.90595 0.02572 0.06015 0.13456 1.17431 0.81386 0.73695 0.62186 0.85745 0.87942 0.85730 0.05970 0.09657 0.04168 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0.87299 0.76780 0.83711 0.06746 0.12923 0.07936 1.17439 0.81394 0.76200 0.34776 0.87370 0.89409 0.82858 0.02678 -0.19591 0.10586 1.17414 0.81423 0.72865 0.71410 0.87849 0.94739 0.93951 0.15963 0.21675 0.21924 1.17415 0.81421 0.72389 0.74082 0.94121 0.87372 0.93620 0.23424 0.14794 0.21963 1.17443 0.81408 0.76045 0.64034 0.85532 0.96083 0.80305 0.16653 0.26656 0.21063 0.51135 0.19149 0.51775 0.14857 0.51997 0.18650 0.50856 0.12568 0.51195 0.24207 0.51820 0.25021 0.51493 0.24573 0.51082 0.25055 0.50878 0.24058 0.50938 0.23386 0.51072 0.18658 0.51362 0.24663 0.51495 0.26115 0.51461 0.25602 0.52874 0.22337 0.51055 0.22669 0.50665 0.23277 0.50957 0.23019 0.50879 0.24469 0.51516 0.24681 0.51100 0.24747 0.51313 0.25763 0.51816 0.25326 0.51189 0.22488 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 51 52 53 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H 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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|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|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 -18.82760 -18.82742 -18.82186 -18.80733 -18.78412 -18.77335 -18.76263 -18.75998 -10.05287 -10.04103 -10.02877 -10.00423 -9.99983 -9.99654 -9.99289 -9.98893 -9.97875 -9.94893 -9.94315 -9.94263 -9.94058 -9.92701 -9.92566 -9.92376 -9.92368 -9.91673 -9.91198 -9.91156 -9.89893 -1.02973 -1.01970 -1.01580 -1.00637 -0.95593 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13241 0.85921 0.94939 0.94036 1.19451 0.97260 1.24266 0.37877 0.17822 0.43643 1.13245 0.85919 0.95496 0.91326 1.08201 1.17652 1.13970 0.26502 0.37028 0.34112 1.13240 0.85925 0.94320 0.93958 1.15249 1.20026 1.06058 0.36206 0.39707 0.26962 1.13242 0.85926 0.94612 0.92458 1.16167 1.02546 1.22418 0.38048 0.19724 0.43957 1.13254 0.85912 0.97687 0.86314 1.09423 1.26185 1.01011 0.28543 0.39304 0.34083 1.13254 0.85913 0.97998 0.84973 1.05821 1.28180 1.03187 0.29371 0.42299 0.29850 1.13253 0.85914 0.97690 0.85668 1.12556 1.04530 1.20513 0.36372 0.25780 0.40965 1.13255 0.85912 0.97858 0.86102 1.09726 1.23767 1.03820 0.26566 0.38629 0.36440 1.17426 0.81391 0.71705 0.69501 0.85678 0.85537 0.93603 0.04234 0.01812 0.10781 1.17444 0.81380 0.73677 0.67133 0.80357 0.88956 0.84980 0.03241 0.07052 0.04809 1.17448 0.81388 0.74226 0.61642 0.86631 0.84100 0.82214 0.10026 0.04963 0.07206 1.17444 0.81385 0.74049 0.62894 0.81713 0.87179 0.85799 0.10170 0.10755 0.04690 1.17450 0.81367 0.74518 0.53805 0.83178 0.79364 0.88377 0.00088 -0.01678 0.03716 1.17430 0.81415 0.72548 0.65331 0.86404 0.93165 0.86501 0.13325 0.18464 0.09627 1.17429 0.81406 0.72317 0.60823 0.85733 0.85760 0.92071 0.05381 0.03926 0.15904 1.17441 0.81391 0.75610 0.40693 0.86252 0.90716 0.81562 -0.01451 -0.03862 0.02972 1.17461 0.81367 0.78713 0.37292 0.89606 0.81573 0.76286 0.00711 -0.14560 0.14238 1.17459 0.81379 0.78680 0.32086 0.83395 0.91005 0.73722 0.08897 0.04757 0.13336 1.17419 0.81425 0.72455 0.72601 0.94040 0.91246 0.87642 0.22301 0.18292 0.16520 1.17425 0.81407 0.73967 0.56619 0.90253 0.91350 0.84772 0.12953 0.15324 0.25009 1.17461 0.81387 0.80179 0.26530 0.79267 0.86719 0.79304 0.09372 0.19889 0.11586 1.17423 0.81432 0.72407 0.70152 0.91647 0.87556 0.92098 0.20415 0.17257 0.21352 1.17442 0.81410 0.75317 0.67250 0.86211 0.93553 0.81152 0.20777 0.19859 0.23984 1.17467 0.81382 0.80943 0.26932 0.82976 0.82520 0.77727 0.09982 0.08675 0.12316 1.17471 0.81398 0.81529 0.22854 0.88521 0.78605 0.74639 0.04163 0.06897 0.13001 1.17445 0.81403 0.76392 0.36464 0.81834 0.85042 0.90080 0.04042 -0.04608 -0.03856 1.17416 0.81432 0.72660 0.71926 0.88258 0.94152 0.92419 0.16584 0.20912 0.19874 1.17418 0.81426 0.72197 0.75301 0.91629 0.88504 0.93455 0.19868 0.16962 0.20507 1.17447 0.81414 0.76035 0.64559 0.83514 0.86444 0.89773 0.25128 0.24673 0.13642 0.50712 0.20570 0.50718 0.20419 0.51430 0.21522 0.50156 0.18500 0.50818 0.24632 0.51441 0.25362 0.51002 0.24697 0.50834 0.25066 0.50380 0.23465 0.50846 0.25391 0.50763 0.21060 0.51038 0.25448 0.50986 0.26121 0.51033 0.26485 0.51178 0.26092 0.50611 0.23223 0.50234 0.24606 0.50274 0.24916 0.50453 0.24128 0.50474 0.22118 0.50733 0.26810 0.51004 0.27024 0.51231 0.25528 0.50755 0.23521 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 51 52 53 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.284562 -0.234509 -0.316507 -0.290961 -0.217159 -0.208464 -0.232413 -0.220749 -0.216679 -0.090299 -0.098423 -0.160791 0.198160 -0.442099 -0.207489 0.286772 0.373127 0.152845 -0.739417 -0.490796 0.083051 -0.717390 -0.669547 0.190801 0.309229 0.357638 -0.756319 -0.772660 -0.626297 0.287172 0.288637 0.270479 0.313438 0.245498 0.231963 0.243011 0.240992 0.261550 0.237631 0.281768 0.235143 0.228931 0.224828 0.227299 0.261662 0.251601 0.248101 0.254193 0.274072 0.224563 0.219718 0.232410 0.257247 0.00000 1.12407946e-01 4.37395633e-01 -2.01737917e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2857 1.1117 -5.1277 5.2546 -185.3586 -169.9990 -164.2706 29.5186 19.6356 -4.0790 -12.1492 3.2104 8.9388 29.5186 19.6356 -4.0790 16.6982 0.7996 -33.4717 -11.9367 -55.5182 -29.5083 65.0574 -28.4603 -80.1414 29.7219 -4410.3998 -4674.9327 -3852.7477 362.4797 292.2570 339.8368 -247.8514 284.9063 -189.7806 -1473.0112 -1316.4168 -1423.1589 -173.6112 157.0504 123.1510 0 -1414.640975 9.121E-9 1.252E-5 -9.0326054,2.3868335,6.6457718,21.9463598,14.598583,-3.0326223 C01 [X(C21H24O8)] 0.1124079 0.4373956 -2.0173792 @ 0.000008185 -0.000010146 0.000010192 -0.000039003 -0.000012507 -0.000000698 0.000003286 0.000015146 -0.000014754 -0.000016016 0.000074734 0.000015608 -0.000002437 0.000001700 -0.000001725 -0.000008673 0.000000144 0.000001365 0.000004788 0.000010280 -0.000001844 -0.000009165 0.000006898 -0.000002016 0.000016824 -0.000006782 0.000008761 -0.000005945 0.000001756 -0.000005178 0.000010110 -0.000003475 -0.000017535 -0.000008387 -0.000010134 0.000007926 0.000008944 0.000012113 -0.000030663 0.000011880 0.000004391 -0.000002264 -0.000008682 -0.000000636 0.000006468 -0.000010623 -0.000019249 -0.000003189 -0.000014209 -0.000007714 0.000011017 -0.000002719 0.000006473 0.000016618 -0.000004298 -0.000003018 0.000007711 0.000009103 -0.000010831 0.000001743 0.000037886 0.000027939 -0.000009484 -0.000004700 -0.000002069 -0.000000158 0.000004027 0.000005127 0.000001568 -0.000003062 -0.000017145 0.000021999 0.000018496 -0.000085235 -0.000009995 0.000002103 0.000003362 0.000000044 0.000002235 0.000009161 0.000011536 -0.000004318 0.000007150 0.000001163 0.000008579 -0.000006642 -0.000006999 -0.000005718 0.000003081 -0.000004248 -0.000005216 -0.000001595 -0.000007911 0.000004388 -0.000004556 0.000004574 0.000006077 0.000006591 -0.000002026 0.000000243 0.000001856 -0.000001659 0.000001532 -0.000002862 -0.000001685 -0.000003911 0.000004070 -0.000002464 0.000000704 -0.000001479 0.000000156 -0.000002271 -0.000002823 -0.000000839 0.000001894 -0.000001499 0.000000066 -0.000003923 0.000004312 -0.000001031 -0.000000318 0.000001420 -0.000001484 0.000000683 0.000001555 -0.000002488 -0.000000925 0.000000519 -0.000001958 0.000000305 -0.000003548 -0.000000086 0.000000997 0.000000332 0.000001127 0.000003190 -0.000003833 0.000000230 0.000004169 -0.000001783 0.000000936 0.000001574 -0.000003142 -0.000000043 0.000000893 0.000000163 -0.000000423 0.000001118 0.000000717 -0.000003963 -0.000001904 0.000001736 0.000000817 -0.000003781 0.000004791 0.000003308 -0.000004009 0.000005187 0.000003874 380.2198999999997 AuxInfo=1/0/N:29,28,22,23,27,19,14,20,26,15,16,25,17,11,18,9,10,12,24,21,13,8,5,7,6,4,2,3,1/CRV:1.3,4.3,8.3,9.3,11.3,12.3,13.3,15.3,19.3,20.3,22.1,23.1,24.1,25.1/rA:53OOOOO1O1O1O1CCCCCCCC3C3C3CC3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s2s9;s4s10;s1s12;s11;s14;s9;s1s15;s5s13;s13;s17s18;s2s6s16;s15;s16;s3s7;s4s8;s24;s25;s26;s26;s9;s10;s11;s12;s14;s14;s15;s19;s19;s19;s20;s22;s22;s22;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000158146 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H24O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 380.2198999999997 0 1 AuxInfo=1/0/N:29,28,22,23,27,19,14,20,26,15,16,25,17,11,18,9,10,12,24,21,13,8,5,7,6,4,2,3,1/CRV:1.3,4.3,8.3,9.3,11.3,12.3,13.3,15.3,19.3,20.3,22.1,23.1,24.1,25.1/rA:53OOOOO1O1O1O1CCCCCCCC3C3C3CC3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s2s9;s4s10;s1s12;s11;s14;s9;s1s15;s5s13;s13;s17s18;s2s6s16;s15;s16;s3s7;s4s8;s24;s25;s26;s26;s9;s10;s11;s12;s14;s14;s15;s19;s19;s19;s20;s22;s22;s22;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7197.inp" -scrdir="/scratch/" chk=000158146-Freq.chk nprocshared=8 mem=21GB #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 000158146 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000433 0.000090 0.128398 0.023727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.012672e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3080.5048062214 338 792 338 107 107 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C21H24O8 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 0 0 0 380.2198999999997 AuxInfo=1/0/N:29,28,22,23,27,19,14,20,26,15,16,25,17,11,18,9,10,12,24,21,13,8,5,7,6,4,2,3,1/CRV:1.3,4.3,8.3,9.3,11.3,12.3,13.3,15.3,19.3,20.3,22.1,23.1,24.1,25.1/rA:53OOOOO1O1O1O1CCCCCCCC3C3C3CC3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s2s9;s4s10;s1s12;s11;s14;s9;s1s15;s5s13;s13;s17s18;s2s6s16;s15;s16;s3s7;s4s8;s24;s25;s26;s26;s9;s10;s11;s12;s14;s14;s15;s19;s19;s19;s20;s22;s22;s22;s23;s23;s27;s27;s27;s28;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1749981 0.1532299 0.1500842 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= 24753 NPrTT= 126934 LenC2= 21702 LenP2D= 66794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 1.23D-03 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 329 329 329 329 330 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1413.99184015665 -1413.54332309261 0.448517064042 -1414.27948438956 -0.736161296947 -1414.48042516567 -0.200940776112 -1414.62372117886 -0.143296013191 -1414.63796739141 -0.014246212544 -1414.64000916217 -0.002041770767 -1414.64058139622 -0.000572234044 -1414.64065282879 -0.000071432572 -1414.64066433913 -0.000011510338 -1414.64099397399 -0.000329634865 -1414.64099341551 0.000000558484 -1414.64099499074 -0.000001575228 -1414.64099540979 -0.000000419050 -1414.64099549587 -0.000000086085 -1414.64099549992 -0.000000004051 -1414.64099550086 -0.000000000933 -1414.64099550099 -0.000000000134 -1414.64099550101 -0.000000000021 -1414.64099550 19 1.408100354806e+03 -9.466735295895e+03 3.563489139367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1661003606. IVT= 366680 IEndB= 366680 NGot= 2818572288 MDV= 1177047623 LenX= 1177047623 LenY= 1176932938 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= 57291 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 2818571416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1660652516. 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= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 4.01D+02 7.24D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 2.66D+02 2.61D+00. 159 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 7.04D-01 6.18D-02. 159 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 3.84D-04 1.29D-03. 115 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 6.21D-08 1.39D-05. 11 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 5.08D-12 2.13D-07. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 2.42D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 765 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.527 -13.754 251.020 -11.397 -4.019 243.653 417.091 -15.858 466.252 -57.571 -38.433 467.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8182S Sat Sep 2 06:11:23 2017 -18.82761 -18.82740 -18.82188 -18.80732 -18.78411 -18.77334 -18.76261 -18.75997 -10.05286 -10.04103 -10.02877 -10.00422 -9.99983 -9.99655 -9.99290 -9.98894 -9.97872 -9.94893 -9.94313 -9.94262 -9.94058 -9.92701 -9.92565 -9.92375 -9.92367 -9.91672 -9.91198 -9.91156 -9.89892 -1.02973 -1.01970 -1.01580 -1.00636 -0.95592 -0.95486 -0.94523 -0.94005 -0.78328 -0.77980 -0.75320 -0.74780 -0.73336 -0.71296 -0.70543 -0.68874 -0.65056 -0.63552 -0.63258 -0.62064 -0.60408 -0.58135 -0.57080 -0.55047 -0.53362 -0.52657 -0.51731 -0.50178 -0.49116 -0.47271 -0.46992 -0.45648 -0.45517 -0.44891 -0.44525 -0.43414 -0.42879 -0.42233 -0.41988 -0.41565 -0.40889 -0.40429 -0.40010 -0.39524 -0.38958 -0.38857 -0.38059 -0.37855 -0.37503 -0.37139 -0.36729 -0.36348 -0.36264 -0.35902 -0.35682 -0.35235 -0.34916 -0.34703 -0.34420 -0.34155 -0.33676 -0.33186 -0.32834 -0.32115 -0.31936 -0.31685 -0.31213 -0.29461 -0.28843 -0.27221 -0.25403 -0.25309 -0.25012 -0.24729 -0.24331 -0.23178 -0.22771 -0.21434 -0.10150 -0.09726 -0.09520 -0.06823 -0.00877 0.01088 0.01424 0.01516 0.02490 0.03013 0.05610 0.05932 0.07048 0.07416 0.08442 0.08936 0.09369 0.09594 0.10112 0.10194 0.10769 0.11030 0.11247 0.11869 0.12045 0.12333 0.12595 0.12886 0.13123 0.13590 0.13728 0.14603 0.14945 0.15315 0.15518 0.15555 0.15669 0.16002 0.16602 0.16918 0.17320 0.17582 0.17881 0.18746 0.19098 0.19393 0.19824 0.20256 0.20594 0.20898 0.21144 0.22164 0.22390 0.22677 0.23250 0.23588 0.24555 0.25102 0.25399 0.25723 0.26009 0.26525 0.26957 0.27060 0.28361 0.28647 0.28995 0.29857 0.30769 0.30855 0.31336 0.31918 0.32180 0.32725 0.33240 0.33811 0.34608 0.34808 0.35693 0.35995 0.36693 0.37302 0.37538 0.37814 0.38242 0.39164 0.39718 0.40336 0.40772 0.41386 0.42276 0.42631 0.43488 0.43967 0.44190 0.45061 0.45928 0.46137 0.46968 0.47118 0.48123 0.48815 0.49391 0.49688 0.49973 0.50500 0.51491 0.52711 0.53183 0.53430 0.54374 0.55293 0.55855 0.56131 0.57319 0.57872 0.59018 0.59745 0.60053 0.61020 0.62629 0.63523 0.64411 0.65751 0.68009 0.69809 0.70578 0.71467 0.73884 0.75235 0.76062 0.76843 0.77661 0.78717 0.79357 0.79435 0.80631 0.82008 0.83294 0.84434 0.85300 0.86553 0.86720 0.87362 0.89076 0.89997 0.90311 0.90851 0.91748 0.93276 0.94212 0.95003 0.95476 0.97106 0.98077 0.99118 0.99850 1.00539 1.00749 1.02724 1.04395 1.05667 1.06233 1.07413 1.08471 1.08781 1.09868 1.10043 1.10493 1.12451 1.13838 1.14828 1.15217 1.16538 1.18045 1.19070 1.19755 1.20716 1.21001 1.22488 1.23040 1.23066 1.24559 1.26715 1.28626 1.29264 1.31054 1.33695 1.35741 1.38036 1.40888 1.41901 1.45667 1.46902 1.65395 1.67929 1.70561 1.75887 1.76648 1.78867 1.80973 1.86145 22.31749 22.34517 22.36115 22.39249 22.47486 22.50865 22.53572 22.54011 22.55484 22.57221 22.58920 22.60952 22.61716 22.63430 22.64276 22.65206 22.66895 22.67770 22.68146 22.70389 22.71723 41.50725 41.50895 41.51659 41.52840 41.54787 41.55353 41.56971 41.58177 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 51 52 53 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.284494 -0.234563 -0.316203 -0.291014 -0.217191 -0.208470 -0.232419 -0.220743 -0.216198 -0.091399 -0.097824 -0.160193 0.197603 -0.442334 -0.207487 0.286710 0.373113 0.153191 -0.739507 -0.490787 0.083011 -0.717352 -0.669473 0.190668 0.309175 0.357762 -0.756163 -0.772728 -0.626416 0.287018 0.288769 0.270284 0.313540 0.245483 0.231990 0.243021 0.240985 0.261593 0.237652 0.281726 0.235133 0.228913 0.224818 0.227265 0.261638 0.251568 0.248042 0.254174 0.274118 0.224593 0.219728 0.232396 0.257276 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.284494 -0.234563 -0.316203 -0.291014 -0.217191 -0.208470 -0.232419 -0.220743 0.070819 0.197370 0.172460 0.153347 0.197603 0.035139 0.035534 0.286710 0.373113 0.153191 0.000723 -0.209061 0.083011 -0.028489 -0.180570 0.190668 0.309175 0.357762 -0.002378 -0.054288 -0.136744 0.00000 -5.24694332e-01 -3.95235887e-01 -1.96010366e+00 2.45527283e+02 -1.37543931e+01 2.51020347e+02 -1.13965630e+01 -4.01920120e+00 2.43652884e+02 -8.1865 -3.9898 0.0006 0.0008 0.0009 5.4003 14.1876 29.1178 33.4098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9268 29.0426 33.3921 38.9833 43.3856 46.9363 48.3907 61.1517 64.3901 78.9329 98.7361 103.7610 129.9916 142.7555 158.6559 167.5996 186.6953 187.3890 193.2358 208.2683 215.0057 220.2588 236.8524 243.4245 259.2137 270.5873 289.1693 297.8514 324.9178 334.9847 339.5585 374.6085 384.8547 391.5042 402.5219 414.5835 454.6470 484.0626 510.6295 519.5697 530.7083 557.4386 570.1053 577.3492 579.3151 587.4098 601.7341 617.5094 627.4334 643.6445 650.1284 690.0383 707.4686 731.5168 752.1349 775.5974 778.8454 785.9368 807.2052 826.1078 826.7813 831.5606 858.8324 881.6771 896.9476 913.8395 924.9242 932.9489 943.9659 946.9776 959.8396 979.5453 988.6643 990.8320 992.9657 1006.8571 1014.7805 1019.6104 1040.7783 1045.6081 1059.9673 1062.4996 1068.0778 1071.0300 1100.9167 1110.5774 1113.3813 1133.7487 1151.9123 1178.6246 1185.7648 1201.6242 1203.9608 1215.1272 1236.0266 1254.7446 1264.8933 1278.9868 1288.5022 1293.9194 1305.8661 1315.2400 1324.3122 1344.6789 1356.0507 1361.9234 1383.3799 1385.7330 1393.2569 1399.0107 1399.8062 1416.6106 1416.6978 1451.2115 1454.1051 1459.7204 1460.0582 1460.7266 1475.3904 1476.4831 1479.8411 1482.7336 1594.1134 1621.1691 1630.4624 1651.7386 1667.4565 1671.2899 1683.3505 2984.2160 2986.5706 2988.2386 3005.2393 3008.4683 3011.0799 3015.8030 3022.0782 3036.4851 3058.5861 3069.3173 3077.8612 3083.7186 3092.2556 3095.2049 3097.2564 3098.5316 3107.0235 3108.2276 3115.2705 3145.8207 3207.4260 3219.1576 3232.9379 4.5367 6.2264 2.0766 2.2000 3.1399 5.8424 4.5354 4.3643 4.3983 3.2923 4.1063 6.5568 6.0762 4.7169 4.0155 6.3927 4.6500 4.3601 1.1208 1.9876 2.5999 3.1937 3.3098 1.2158 3.1308 3.1689 3.9315 3.3686 3.1073 4.8433 4.6397 3.7184 3.7110 3.9118 3.1398 4.0753 4.3439 4.3033 4.3790 4.6559 4.1274 3.3265 4.4624 5.3149 3.5100 5.3701 3.9079 5.0286 1.6377 4.2730 3.5784 4.2147 3.7462 3.5387 4.3681 2.3496 2.1393 3.2806 4.2801 4.5666 1.8326 2.7064 4.0057 3.1519 2.7789 3.0099 3.3516 2.7444 2.9393 2.9700 2.3708 1.4303 2.1682 2.0155 1.3245 3.5015 1.4368 1.9866 1.6574 3.5870 2.5625 1.5108 2.2376 3.2319 2.5961 3.5242 2.2149 2.3991 2.4277 3.1295 3.0966 2.1688 1.4655 1.3778 1.6732 2.4033 2.0552 1.4754 2.0146 1.4962 1.4225 1.2751 1.3201 1.5285 1.5526 1.5575 1.2242 1.2365 1.2643 1.1743 1.2035 1.1735 1.2482 1.0587 1.0471 1.0491 1.0781 1.0564 1.0493 1.0594 1.0547 1.0477 7.8521 10.0913 11.3165 5.3851 6.7844 9.4387 11.7225 1.0363 1.0810 1.0363 1.0350 1.0371 1.0830 1.0618 1.0834 1.0833 1.0869 1.0978 1.1025 1.1003 1.0997 1.0970 1.1001 1.0621 1.0619 1.1005 1.1009 1.1009 1.1154 1.1158 1.0981 0.0005 0.0031 0.0014 0.0020 0.0035 0.0076 0.0063 0.0096 0.0107 0.0121 0.0236 0.0416 0.0605 0.0566 0.0596 0.1058 0.0955 0.0902 0.0247 0.0508 0.0708 0.0913 0.1094 0.0424 0.1239 0.1367 0.1937 0.1761 0.1933 0.3202 0.3152 0.3074 0.3238 0.3533 0.2997 0.4127 0.5290 0.5941 0.6727 0.7405 0.6849 0.6090 0.8545 1.0438 0.6940 1.0917 0.8337 1.1298 0.3799 1.0430 0.8911 1.1824 1.1047 1.1157 1.4559 0.8328 0.7646 1.1939 1.6431 1.8362 0.7381 1.1026 1.7408 1.4436 1.3172 1.4809 1.6893 1.4074 1.5432 1.5692 1.2869 0.8086 1.2487 1.1658 0.7694 2.0914 0.8718 1.2169 1.0577 2.3106 1.6963 1.0049 1.5040 2.1843 1.8538 2.5610 1.6177 1.8169 1.8979 2.5614 2.5652 1.8450 1.2516 1.1986 1.5061 2.2293 1.9374 1.4220 1.9706 1.4759 1.4293 1.2996 1.3641 1.6284 1.6821 1.7020 1.3804 1.3989 1.4459 1.3542 1.3894 1.3876 1.4760 1.3136 1.3045 1.3171 1.3541 1.3281 1.3457 1.3607 1.3609 1.3571 11.7565 15.6263 17.7250 8.6562 11.1140 15.5334 19.5712 5.4377 5.6809 5.4523 5.5072 5.5305 5.7855 5.6900 5.8298 5.8851 5.9908 6.0935 6.1538 6.1645 6.1955 6.1921 6.2179 6.0080 6.0401 6.2643 6.2950 6.4191 6.7607 6.8128 6.7619 0.4595 1.9412 0.2444 2.3912 2.1236 0.5152 1.2959 1.9042 3.6625 0.4840 0.8686 0.4176 1.9465 5.8698 2.2057 0.6620 1.5788 0.8966 1.3676 1.6967 3.4403 2.4806 2.9709 0.0492 2.1985 6.1764 1.8728 2.9782 0.8099 9.5127 1.2148 13.2155 4.8373 3.7334 5.5826 2.2456 5.9624 11.9834 5.0497 6.1694 5.5428 3.2322 2.1835 3.5235 5.3108 5.7223 13.5458 8.6247 9.8331 1.8474 10.7529 1.0369 4.3908 4.1048 10.3323 3.1359 4.5632 10.7800 28.1044 48.1930 48.1318 6.6760 6.4616 12.5739 9.7690 57.0473 51.7276 19.1322 62.7061 81.2244 37.5890 42.0011 53.7244 91.7768 52.4303 70.9966 18.7607 19.0179 4.2607 136.3774 70.5491 14.7371 77.8361 345.1202 22.0157 11.9813 2.4440 19.9204 23.9976 277.9725 67.6483 9.0861 2.2704 35.1336 62.8258 18.7743 62.9026 22.1656 36.4789 41.4173 4.2897 6.5109 14.0282 10.5191 7.6131 12.0215 10.7229 53.5396 14.5069 8.5636 26.4887 31.2772 10.1258 23.1849 22.8054 17.0536 2.9438 17.5522 10.5297 50.8645 8.8269 15.8776 252.8247 107.2164 140.5480 3.9089 65.4733 171.1174 268.2877 12.3960 5.9607 18.2338 10.8010 1.3625 8.7169 19.4602 10.0267 0.3664 6.5534 12.8019 18.6642 28.6048 25.5087 5.9691 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