Gaussian 09 GINC-KIMIK2019 CBGUSER 000177107 EM64L-G09RevD.01 14-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 324.1996999999998 0 1 AuxInfo=1/0/N:19,23,25,17,14,15,12,24,22,16,13,8,18,11,9,21,20,7,10,5,4,6,3,2,1/CRV:2.3,3.3,8.3,9.3,16.3,17.3,20.1,21.1/rA:45OOOO1O1OCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s2s9;s10s11;s9;s8;s7;s3s14;s13s16;s1s15;s7;s2s4s10;s3s5s13;s18;s22;s6s22;s6s23;s8;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s19;s19;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2654.inp" -scrdir="/scratch/" chk=000177107.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 000177107 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 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 22 22 23 23 24 25 10 18 11 20 16 21 20 21 24 25 8 10 15 19 9 14 26 11 13 27 12 20 12 28 29 30 17 21 31 16 32 33 18 34 35 17 36 37 38 22 39 40 41 42 23 24 25 43 44 45 1.4137 1.4589 1.4355 1.3796 1.443 1.3813 1.2196 1.2199 1.3588 1.3589 1.544 1.549 1.526 1.5505 1.5696 1.5393 1.0992 1.5504 1.5419 1.0989 1.514 1.5374 1.5289 1.0941 1.0925 1.0978 1.5245 1.513 1.0928 1.5473 1.0949 1.0964 1.5455 1.0954 1.0975 1.5142 1.094 1.0975 1.0941 1.5054 1.0975 1.0948 1.0958 1.0933 1.4138 1.3742 1.3755 1.0807 1.0804 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 16 24 8 8 8 10 10 15 7 7 7 9 9 14 8 8 8 11 11 13 1 1 1 7 7 12 2 2 2 9 9 12 10 10 10 11 11 29 9 9 9 17 17 21 8 8 8 16 16 32 7 7 7 18 18 34 3 3 3 14 14 17 13 13 13 16 16 37 1 1 1 15 15 22 7 7 7 40 40 41 2 2 4 3 3 5 18 18 23 22 22 25 6 6 22 6 6 23 1 2 3 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 20 21 25 10 15 19 15 19 19 9 14 26 14 26 26 11 13 27 13 27 27 7 12 20 12 20 20 9 12 28 12 28 28 11 29 30 29 30 30 17 21 31 21 31 31 16 32 33 32 33 33 18 34 35 34 35 35 14 17 36 17 36 36 16 37 38 37 38 38 15 22 39 22 39 39 40 41 42 41 42 42 4 10 10 5 13 13 23 24 24 25 43 43 22 44 44 23 45 45 107.835 107.8405 108.54 106.628 108.5538 116.872 111.1896 98.6338 112.8705 108.2258 109.3265 118.7102 105.471 110.5665 108.1359 103.9301 111.1816 110.0655 108.7274 115.4816 105.4702 105.4655 106.4828 117.5105 110.0298 112.4643 113.1156 97.2492 109.9484 101.7692 109.9967 110.931 112.1357 111.583 98.4379 115.0573 110.4923 114.0441 111.4085 107.3091 108.2857 112.2906 113.5114 98.6849 111.1474 111.9067 110.4674 111.3993 108.6599 109.0775 109.4248 107.7535 102.3574 114.0268 111.0194 111.9231 110.8022 106.7767 110.2547 101.6331 109.776 111.2306 111.4556 112.0744 99.5682 110.0303 114.3437 110.4522 113.7169 108.4987 106.3842 114.1546 105.5907 113.8214 109.439 107.1019 112.3275 110.7808 112.6802 107.186 106.5232 107.0067 124.2606 108.2937 127.4439 125.0392 108.4675 126.4413 126.8932 126.8147 106.2921 106.0383 127.8484 126.1133 110.476 115.4202 134.1037 110.5656 115.6418 133.7926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 18 18 18 10 10 10 20 20 20 11 11 21 21 21 16 16 25 25 24 24 10 10 10 15 15 15 19 19 19 8 8 8 15 15 15 19 19 19 8 8 8 10 10 10 19 19 19 8 8 8 10 10 10 15 15 15 7 7 7 14 14 14 26 26 26 7 7 7 9 9 9 26 26 26 8 8 8 13 13 13 27 27 27 8 8 8 11 11 11 27 27 27 1 1 1 7 7 7 20 20 20 1 1 7 7 12 12 2 2 2 9 9 9 28 28 28 9 9 9 21 21 21 31 31 31 9 9 17 17 31 31 8 8 8 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 3 3 3 14 14 14 36 36 36 1 1 15 15 39 39 18 18 24 24 18 18 23 23 22 22 43 43 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 10 10 10 18 18 18 11 11 11 20 20 16 16 16 21 21 24 24 25 25 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 7 12 20 15 22 39 9 12 28 4 10 14 17 36 5 13 22 44 23 45 9 14 26 9 14 26 9 14 26 1 12 20 1 12 20 1 12 20 18 34 35 18 34 35 18 34 35 40 41 42 40 41 42 40 41 42 11 13 27 11 13 27 11 13 27 16 32 33 16 32 33 16 32 33 2 12 28 2 12 28 2 12 28 17 21 31 17 21 31 17 21 31 11 29 30 11 29 30 11 29 30 2 4 2 4 2 4 10 29 30 10 29 30 10 29 30 16 37 38 16 37 38 16 37 38 3 5 3 5 3 5 3 17 36 3 17 36 3 17 36 1 22 39 1 22 39 1 22 39 13 37 38 13 37 38 13 37 38 23 24 23 24 23 24 25 43 25 43 6 44 6 44 6 45 6 45 -26.2973 -153.4099 96.6344 0.211 -126.1759 116.454 88.4021 -29.2322 -147.6354 178.8641 -1.587 88.8195 -29.2184 -148.0189 -177.0551 0.4611 -0.0096 -179.9382 0.0182 -179.9968 49.6339 177.6983 -66.4274 159.9739 -71.9617 43.9126 -75.1024 52.962 168.8363 163.5061 -66.4327 42.5308 41.2836 171.3448 -79.6917 -72.7571 57.3041 166.2675 -154.8524 84.0738 -36.5799 -38.8926 -159.9664 79.38 78.7443 -42.3296 -162.9832 166.4001 -73.7654 46.0786 44.1302 163.9648 -76.1912 -63.9547 55.8798 175.7238 -49.2885 -178.5419 66.3966 178.2332 48.9798 -66.0817 65.0629 -64.1904 -179.2519 -173.4247 -52.0276 66.528 -45.941 75.4561 -165.9884 69.8824 -168.7205 -50.165 -49.6887 62.0973 -172.3985 76.6303 -171.5837 -46.0795 -167.3679 -55.5819 69.9223 -65.1929 42.7058 170.8818 167.9225 -84.1787 43.9972 51.9181 159.8168 -72.0072 -163.6945 74.7014 -46.9907 72.1452 -49.4588 -171.1509 -46.5952 -168.1993 70.1086 154.4541 -26.0155 -86.6009 92.9296 31.6354 -148.8342 48.3583 170.7037 -67.6373 -68.566 53.7795 175.4384 165.6208 -72.0338 49.6252 73.3015 -170.6825 -48.297 -43.7368 72.2793 -165.3353 -161.3671 -45.351 77.0345 -85.9409 91.5311 27.9907 -154.5372 145.0417 -37.4862 -51.1179 60.841 -173.2942 -173.8808 -61.9219 63.9429 68.4688 -179.5723 -53.7075 25.8539 152.4412 -87.7766 148.3667 -85.046 34.7361 -92.5724 34.0149 153.797 45.583 -70.1121 167.6318 -71.7505 172.5544 50.2983 162.7286 47.0335 -75.2226 -176.6583 3.366 60.9348 -119.041 -60.1605 119.8637 -179.967 0.0212 0.0128 -179.999 179.9777 -0.1121 -0.0021 179.908 -0.0194 179.9994 179.9922 0.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 16074 LenP2D= 51745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.90D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00241 0.00510 0.00738 0.00789 0.01080 0.01245 0.01471 0.01486 0.01576 0.01642 0.01917 0.02013 0.02176 0.02185 0.02367 0.02404 0.02580 0.02853 0.03121 0.03329 0.03349 0.03476 0.03826 0.03995 0.04068 0.04246 0.04345 0.04414 0.04669 0.04841 0.05056 0.05132 0.05151 0.05227 0.05320 0.05409 0.05526 0.05559 0.05651 0.05815 0.06166 0.06311 0.06675 0.06785 0.06928 0.07217 0.07443 0.07692 0.07866 0.07949 0.08008 0.08072 0.08322 0.08632 0.08743 0.09031 0.09151 0.09691 0.11390 0.13473 0.14355 0.14603 0.15254 0.15640 0.15836 0.15910 0.15982 0.16013 0.16039 0.16201 0.17121 0.17312 0.18491 0.20012 0.20860 0.22418 0.23264 0.23666 0.24919 0.25377 0.25492 0.26037 0.26259 0.26659 0.27187 0.27286 0.27577 0.27852 0.28044 0.28103 0.28528 0.28751 0.29118 0.29506 0.30907 0.32388 0.33791 0.33849 0.33926 0.33948 0.33970 0.34057 0.34130 0.34158 0.34238 0.34272 0.34318 0.34344 0.34354 0.34415 0.34467 0.34512 0.34785 0.35288 0.35940 0.36080 0.36300 0.37330 0.40966 0.43061 0.43726 0.44152 0.44430 0.50059 0.52116 0.52635 0.94995 0.95574 RFO step: Lambda=-4.15985609D-07. 1 2 0.00102383 0.00000097 0.00000131 0.00000109 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 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 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 2.74123 2.88461 2.85788 2.67012 2.85794 2.70479 2.34036 2.33466 2.65255 2.66034 2.94313 2.98428 2.93956 2.93574 2.96816 2.92798 2.09558 2.93400 2.95562 2.09977 2.90800 2.96642 2.93716 2.07985 2.07919 2.08525 2.93002 2.91933 2.08178 2.92098 2.09257 2.08865 2.94695 2.08399 2.08679 2.92472 2.07952 2.08611 2.08525 2.83761 2.09248 2.08490 2.08814 2.08642 2.74746 2.62362 2.61113 2.05837 2.05159 2.05169 1.88069 1.85738 1.88222 1.86472 1.88223 2.04516 1.96415 1.71577 1.93284 1.90711 1.91314 2.02467 1.86805 1.94356 1.86459 1.84013 1.93473 1.92890 1.89893 2.02775 1.83532 1.82899 1.84724 2.04683 1.95191 1.95203 1.91734 1.74792 1.91859 1.78296 1.84343 1.93829 1.96323 2.00463 1.70946 1.98783 1.94176 1.98262 1.93099 1.90525 1.87584 1.95841 1.94403 1.75224 2.00567 1.92029 1.92440 1.94944 1.91149 1.88414 1.91749 1.87605 1.80102 1.97529 1.94151 1.93529 1.91718 1.89246 1.91055 1.78168 1.84357 1.94573 1.96397 2.00425 1.73154 1.94632 1.98146 1.93065 1.96898 1.90099 1.82947 1.95011 1.83385 2.03312 1.91703 1.88995 1.93766 1.91985 1.97428 1.88232 1.87343 1.87270 2.13437 1.88902 2.25972 2.13043 1.87597 2.27631 2.18698 2.23772 1.85847 1.87194 2.20680 2.20445 1.91743 2.04131 2.32351 1.91218 2.02007 2.35093 -0.45293 -2.64418 1.63459 -0.02427 -2.24126 1.99635 1.49253 -0.56644 -2.66860 -3.09627 0.05676 1.58805 -0.47529 -2.57651 3.08039 -0.03122 -0.00495 -3.10637 0.00718 -3.13812 0.89032 3.10967 -1.12574 2.80366 -1.26016 0.78760 -1.24669 0.97267 3.02044 2.87041 -1.16439 0.76032 0.73872 2.98710 -1.37137 -1.25663 0.99175 2.91646 -2.73640 1.45400 -0.68173 -0.72877 -2.82156 1.32590 1.28677 -0.80602 -2.94175 2.81164 -1.38947 0.70426 0.70342 2.78550 -1.40396 -1.16793 0.91415 3.00787 -0.89151 3.11767 1.11849 3.12749 0.85349 -1.14569 1.12676 -1.14725 3.13676 -3.00320 -0.90826 1.16800 -0.79908 1.29586 -2.91106 1.21678 -2.97147 -0.89520 -0.85511 1.10503 -2.90394 1.36573 -2.95732 -0.68310 -2.90443 -0.94429 1.32993 -1.13206 0.77811 2.93977 2.92740 -1.44562 0.71604 0.91081 2.82098 -1.30054 -2.89297 1.29134 -0.87088 1.25195 -0.84692 -3.00915 -0.77834 -2.87721 1.24375 2.65674 -0.47234 -1.58067 1.57344 0.47547 -2.65360 0.83967 2.94246 -1.19083 -1.20520 0.89759 3.04748 2.82565 -1.35475 0.79515 1.26759 -2.98097 -0.82569 -0.78194 1.25268 -2.87523 -2.84100 -0.80638 1.34890 -1.46606 1.70891 0.52141 -2.58681 2.64228 -0.46594 -0.89729 1.06081 -2.94152 -3.03119 -1.07309 1.20777 1.21110 -3.11398 -0.83313 0.49409 2.65905 -1.46803 2.61416 -1.50407 0.65204 -1.57757 0.58738 2.74349 0.77694 -1.26957 2.87940 -1.26118 2.97550 0.84128 2.76215 0.71563 -1.41858 -2.12616 1.01983 2.05532 -1.08188 -0.11471 3.03128 -3.13456 0.01005 0.00343 -3.13514 3.13885 -0.05182 0.00099 3.09351 -0.00659 3.13971 3.13199 -0.00490 -0.00004 0.00026 -0.00014 0.00004 -0.00008 -0.00003 -0.00005 -0.00004 -0.00005 0.00005 -0.00005 0.00005 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 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0.00011 -0.00001 -0.00003 0.00001 -0.00018 -0.00009 -0.00002 0.00001 0.00001 -0.00002 0.00010 0.00003 0.00001 0.00003 -0.00002 -0.00014 0.00015 0.00012 -0.00013 0.00005 -0.00001 -0.00008 0.00007 0.00004 -0.00004 -0.00008 0.00003 -0.00008 0.00009 0.00004 0.00000 -0.00017 0.00006 0.00004 -0.00004 0.00004 0.00008 0.00009 -0.00016 0.00021 0.00002 -0.00014 -0.00003 -0.00003 0.00010 0.00037 -0.00016 -0.00011 -0.00013 0.00005 0.00007 -0.00001 -0.00007 0.00006 -0.00007 0.00005 -0.00010 0.00011 0.00003 -0.00013 0.00003 -0.00007 0.00008 0.00000 0.00001 0.00002 -0.00004 0.00039 -0.00006 -0.00012 -0.00012 0.00005 -0.00013 0.00010 0.00012 0.00023 -0.00019 0.00001 -0.00021 -0.00005 0.00008 0.00008 0.00004 -0.00013 -0.00002 -0.00016 -0.00019 -0.00048 0.00035 0.00027 0.00011 0.00002 0.00010 -0.00006 0.00004 -0.00001 -0.00008 -0.00004 -0.00011 0.00015 0.00016 -0.00004 -0.00011 0.00005 0.00006 -0.00011 0.00002 0.00004 -0.00006 0.00019 -0.00005 -0.00008 0.00003 -0.00020 0.00018 -0.00079 -0.00078 -0.00079 0.00113 0.00093 0.00117 0.00019 0.00032 0.00026 -0.00025 -0.00028 0.00005 0.00016 0.00025 0.00033 -0.00008 0.00177 0.00060 -0.00087 -0.00050 0.00019 0.00027 0.00023 0.00030 0.00038 0.00034 0.00016 0.00024 0.00020 0.00020 0.00007 -0.00003 0.00016 0.00003 -0.00007 0.00015 0.00002 -0.00008 0.00038 0.00030 0.00060 0.00047 0.00040 0.00070 0.00054 0.00047 0.00076 -0.00038 -0.00025 -0.00033 -0.00041 -0.00028 -0.00036 -0.00049 -0.00037 -0.00044 -0.00038 -0.00024 -0.00040 -0.00043 -0.00029 -0.00044 -0.00050 -0.00036 -0.00051 0.00007 0.00008 0.00008 0.00006 0.00007 0.00008 0.00015 0.00016 0.00017 0.00030 0.00032 -0.00008 0.00020 0.00022 -0.00018 0.00031 0.00033 -0.00007 0.00023 0.00024 0.00029 0.00045 0.00046 0.00051 0.00036 0.00037 0.00042 -0.00009 -0.00007 -0.00001 -0.00010 -0.00007 -0.00002 0.00007 0.00009 0.00015 0.00007 0.00004 0.00022 0.00019 0.00018 0.00014 -0.00017 -0.00009 -0.00020 -0.00013 -0.00005 -0.00015 0.00028 0.00035 0.00025 0.00011 0.00016 0.00026 0.00019 0.00024 0.00034 0.00020 0.00024 0.00034 -0.00004 -0.00051 0.00000 -0.00047 -0.00013 -0.00060 0.00008 0.00018 -0.00027 0.00002 0.00012 -0.00033 0.00005 0.00015 -0.00030 -0.00102 -0.00116 -0.00051 -0.00092 -0.00106 -0.00041 -0.00112 -0.00126 -0.00061 -0.00018 -0.00026 -0.00017 -0.00028 -0.00036 -0.00027 0.00007 -0.00001 0.00008 0.00262 0.00155 0.00273 0.00166 0.00201 0.00094 0.00050 -0.00012 0.00138 0.00076 -0.00103 0.00040 -0.00194 -0.00051 -0.00031 -0.00077 0.00031 -0.00016 2.74097 2.88582 2.85724 2.67023 2.85750 2.70463 2.34028 2.33460 2.65236 2.66055 2.94301 2.98433 2.93962 2.93573 2.96820 2.92801 2.09559 2.93422 2.95551 2.09976 2.90783 2.96640 2.93722 2.07985 2.07918 2.08524 2.92995 2.91942 2.08176 2.92110 2.09255 2.08865 2.94677 2.08401 2.08675 2.92483 2.07951 2.08608 2.08526 2.83742 2.09238 2.08488 2.08815 2.08644 2.74745 2.62372 2.61115 2.05837 2.05162 2.05166 1.88055 1.85753 1.88234 1.86459 1.88228 2.04516 1.96406 1.71584 1.93288 1.90707 1.91306 2.02470 1.86797 1.94365 1.86463 1.84013 1.93456 1.92896 1.89898 2.02772 1.83536 1.82907 1.84733 2.04667 1.95213 1.95205 1.91721 1.74789 1.91856 1.78306 1.84380 1.93813 1.96312 2.00451 1.70950 1.98790 1.94174 1.98255 1.93105 1.90517 1.87589 1.95832 1.94413 1.75227 2.00554 1.92032 1.92433 1.94952 1.91149 1.88415 1.91752 1.87602 1.80140 1.97523 1.94139 1.93517 1.91723 1.89233 1.91065 1.78180 1.84380 1.94554 1.96398 2.00404 1.73150 1.94640 1.98154 1.93068 1.96885 1.90097 1.82931 1.94992 1.83337 2.03346 1.91731 1.89006 1.93768 1.91995 1.97422 1.88236 1.87342 1.87262 2.13434 1.88891 2.25987 2.13059 1.87593 2.27620 2.18704 2.23778 1.85836 1.87196 2.20683 2.20439 1.91762 2.04126 2.32343 1.91221 2.01986 2.35110 -0.45372 -2.64495 1.63381 -0.02314 -2.24034 1.99751 1.49272 -0.56611 -2.66834 -3.09652 0.05647 1.58810 -0.47513 -2.57626 3.08072 -0.03130 -0.00318 -3.10577 0.00631 -3.13862 0.89050 3.10994 -1.12552 2.80397 -1.25978 0.78795 -1.24653 0.97291 3.02064 2.87061 -1.16432 0.76030 0.73888 2.98713 -1.37144 -1.25648 0.99177 2.91639 -2.73602 1.45430 -0.68113 -0.72829 -2.82116 1.32660 1.28731 -0.80556 -2.94098 2.81127 -1.38972 0.70393 0.70302 2.78521 -1.40432 -1.16842 0.91378 3.00743 -0.89189 3.11743 1.11810 3.12707 0.85320 -1.14614 1.12626 -1.14761 3.13624 -3.00314 -0.90818 1.16808 -0.79902 1.29593 -2.91099 1.21693 -2.97130 -0.89504 -0.85481 1.10535 -2.90401 1.36593 -2.95709 -0.68328 -2.90412 -0.94396 1.32986 -1.13183 0.77835 2.94006 2.92784 -1.44516 0.71655 0.91117 2.82135 -1.30013 -2.89306 1.29127 -0.87089 1.25185 -0.84700 -3.00916 -0.77827 -2.87712 1.24391 2.65681 -0.47230 -1.58045 1.57363 0.47565 -2.65346 0.83950 2.94237 -1.19103 -1.20532 0.89754 3.04733 2.82593 -1.35439 0.79540 1.26770 -2.98081 -0.82543 -0.78175 1.25292 -2.87489 -2.84081 -0.80613 1.34925 -1.46609 1.70841 0.52140 -2.58728 2.64215 -0.46653 -0.89720 1.06099 -2.94179 -3.03117 -1.07297 1.20743 1.21115 -3.11383 -0.83343 0.49307 2.65788 -1.46854 2.61324 -1.50514 0.65163 -1.57869 0.58612 2.74288 0.77676 -1.26984 2.87922 -1.26145 2.97514 0.84101 2.76222 0.71563 -1.41850 -2.12354 1.02138 2.05805 -1.08022 -0.11270 3.03222 -3.13406 0.00993 0.00481 -3.13438 3.13781 -0.05142 -0.00095 3.09300 -0.00689 3.13893 3.13230 -0.00506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000023 0.007260 0.001024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.921862e-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 1 1 2 2 3 3 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 22 22 23 23 24 25 10 18 11 20 16 21 20 21 24 25 8 10 15 19 9 14 26 11 13 27 12 20 12 28 29 30 17 21 31 16 32 33 18 34 35 17 36 37 38 22 39 40 41 42 23 24 25 43 44 45 1.4506 1.5265 1.5123 1.413 1.5124 1.4313 1.2385 1.2354 1.4037 1.4078 1.5574 1.5792 1.5555 1.5535 1.5707 1.5494 1.1089 1.5526 1.564 1.1111 1.5388 1.5698 1.5543 1.1006 1.1003 1.1035 1.5505 1.5448 1.1016 1.5457 1.1073 1.1053 1.5595 1.1028 1.1043 1.5477 1.1004 1.1039 1.1035 1.5016 1.1073 1.1033 1.105 1.1041 1.4539 1.3884 1.3817 1.0892 1.0857 1.0857 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = 0.0001|-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 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 10 11 16 24 8 8 8 10 10 15 7 7 7 9 9 14 8 8 8 11 11 13 1 1 1 7 7 12 2 2 2 9 9 12 10 10 10 11 11 29 9 9 9 17 17 21 8 8 8 16 16 32 7 7 7 18 18 34 3 3 3 14 14 17 13 13 13 16 16 37 1 1 1 15 15 22 7 7 7 40 40 41 2 2 4 3 3 5 18 18 23 22 22 25 6 6 22 6 6 23 1 2 3 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 20 21 25 10 15 19 15 19 19 9 14 26 14 26 26 11 13 27 13 27 27 7 12 20 12 20 20 9 12 28 12 28 28 11 29 30 29 30 30 17 21 31 21 31 31 16 32 33 32 33 33 18 34 35 34 35 35 14 17 36 17 36 36 16 37 38 37 38 38 15 22 39 22 39 39 40 41 42 41 42 42 4 10 10 5 13 13 23 24 24 25 43 43 22 44 44 23 45 45 107.7558 106.42 107.8434 106.8407 107.8437 117.1793 112.5373 98.3061 110.7436 109.2693 109.6148 116.0052 107.0317 111.3581 106.8331 105.4318 110.8518 110.5179 108.8008 116.1817 105.1562 104.7932 105.8392 117.2747 111.8365 111.8432 109.8557 100.1483 109.9272 102.1561 105.6206 111.0557 112.4847 114.857 97.9446 113.8944 111.2546 113.5958 110.6378 109.1625 107.4777 112.2088 111.3844 100.396 114.9164 110.0246 110.2602 111.6949 109.5203 107.9534 109.8643 107.4898 103.1907 113.1758 111.2403 110.8839 109.8463 108.4299 109.4667 102.0826 105.6287 111.4819 112.5271 114.8352 99.2101 111.5157 113.5293 110.6179 112.8144 108.9185 104.8211 111.7328 105.0717 116.489 109.838 108.2859 111.02 109.9995 113.118 107.8492 107.3399 107.2975 122.2906 108.2329 129.4727 122.0645 107.4854 130.4228 125.3049 128.2121 106.4826 107.2542 126.4401 126.3055 109.8609 116.9587 133.1273 109.56 115.7413 134.6982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 18 18 18 10 10 10 20 20 20 11 11 21 21 21 16 16 25 25 24 24 10 10 10 15 15 15 19 19 19 8 8 8 15 15 15 19 19 19 8 8 8 10 10 10 19 19 19 8 8 8 10 10 10 15 15 15 7 7 7 14 14 14 26 26 26 7 7 7 9 9 9 26 26 26 8 8 8 13 13 13 27 27 27 8 8 8 11 11 11 27 27 27 1 1 1 7 7 7 20 20 20 1 1 7 7 12 12 2 2 2 9 9 9 28 28 28 9 9 9 21 21 21 31 31 31 9 9 17 17 31 31 8 8 8 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 3 3 3 14 14 14 36 36 36 1 1 15 15 39 39 18 18 24 24 18 18 23 23 22 22 43 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 10 10 10 18 18 18 11 11 11 20 20 16 16 16 21 21 24 24 25 25 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 7 12 20 15 22 39 9 12 28 4 10 14 17 36 5 13 22 44 23 45 9 14 26 9 14 26 9 14 26 1 12 20 1 12 20 1 12 20 18 34 35 18 34 35 18 34 35 40 41 42 40 41 42 40 41 42 11 13 27 11 13 27 11 13 27 16 32 33 16 32 33 16 32 33 2 12 28 2 12 28 2 12 28 17 21 31 17 21 31 17 21 31 11 29 30 11 29 30 11 29 30 2 4 2 4 2 4 10 29 30 10 29 30 10 29 30 16 37 38 16 37 38 16 37 38 3 5 3 5 3 5 3 17 36 3 17 36 3 17 36 1 22 39 1 22 39 1 22 39 13 37 38 13 37 38 13 37 38 23 24 23 24 23 24 25 43 25 43 6 44 6 44 6 45 6 -25.9508 -151.5002 93.6553 -1.3906 -128.415 114.3822 85.5159 -32.4544 -152.8996 -177.403 3.2519 90.9888 -27.2322 -147.6232 176.4934 -1.7887 -0.2838 -177.9818 0.4116 -179.8008 51.0114 178.1712 -64.5003 160.638 -72.2021 45.1264 -71.43 55.7299 173.0583 164.4626 -66.7147 43.5633 42.3258 171.1484 -78.5735 -71.9997 56.8229 167.101 -156.7839 83.3079 -39.0601 -41.7552 -161.6634 75.9686 73.7265 -46.1817 -168.5497 161.0952 -79.6107 40.3509 40.3032 159.5972 -80.4412 -66.9172 52.3768 172.3384 -51.0795 178.6294 64.085 179.1921 48.9011 -65.6433 64.5585 -65.7325 179.723 -172.0709 -52.0396 66.9215 -45.7841 74.2472 -166.7917 69.7161 -170.2525 -51.2915 -48.9942 63.3135 -166.3833 78.2506 -169.4417 -39.1385 -166.4116 -54.1039 76.1993 -64.8624 44.5823 168.4364 167.7275 -82.8278 41.0263 52.1855 161.6302 -74.5156 -165.7551 73.9884 -49.8978 71.7314 -48.5252 -172.4113 -44.5954 -164.8519 71.2619 152.2197 -27.0631 -90.5657 90.1516 27.2424 -152.0403 48.1097 168.5904 -68.2296 -69.0527 51.428 174.608 161.8979 -77.6214 45.5586 72.6275 -170.797 -47.3087 -44.8021 71.7733 -164.7383 -162.7775 -46.202 77.2863 -83.999 97.9134 29.8745 -148.2132 151.3915 -26.6962 -51.4106 60.7801 -168.5365 -173.6743 -61.4835 69.1999 69.3912 -178.4181 -47.7346 28.3093 152.3521 -84.1117 149.7801 -86.1771 37.3591 -90.3884 33.6544 157.1906 44.5154 -72.7413 164.9773 -72.26 170.4833 48.2019 158.2595 41.0028 -81.2786 -121.8199 58.4318 117.7611 -61.9872 -6.5722 173.6795 -179.5971 0.5759 0.1967 -179.6303 179.8426 -2.9691 0.0568 177.2451 -0.3773 179.8919 179.45 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 324.1996999999998 AuxInfo=1/0/N:19,23,25,17,14,15,12,24,22,16,13,8,18,11,9,21,20,7,10,5,4,6,3,2,1/CRV:2.3,3.3,8.3,9.3,16.3,17.3,20.1,21.1/rA:45OOOO1O1OCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s2s9;s10s11;s9;s8;s7;s3s14;s13s16;s1s15;s7;s2s4s10;s3s5s13;s18;s22;s6s22;s6s23;s8;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s19;s19;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.555889 0.000000 6.359059 4.214610 0.000000 2.832804 2.298877 5.272198 0.000000 6.346277 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AuxInfo=1/0/N:19,23,25,17,14,15,12,24,22,16,13,8,18,11,9,21,20,7,10,5,4,6,3,2,1/CRV:2.3,3.3,8.3,9.3,16.3,17.3,20.1,21.1/rA:45OOOO1O1OCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s2s9;s10s11;s9;s8;s7;s3s14;s13s16;s1s15;s7;s2s4s10;s3s5s13;s18;s22;s6s22;s6s23;s8;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s19;s19;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.649848 0.000000 6.443854 4.244303 0.000000 2.970664 2.323770 5.209709 0.000000 6.639725 3.373158 2.335057 4.787122 0.000000 4.427956 6.585102 8.669809 4.378648 8.900926 0.000000 2.418398 3.246551 4.385987 3.391124 5.198168 5.805181 0.000000 3.761119 2.887763 2.872148 3.659406 3.841314 6.818987 1.557436 0.000000 4.286002 2.509634 3.183067 4.202841 3.461649 7.879060 2.556373 1.570685 0.000000 1.450598 2.418380 5.168090 2.543561 5.289556 5.375547 1.579215 2.535120 2.871915 0.000000 3.705150 1.512325 4.315780 3.534846 3.821176 7.432434 2.930030 2.571717 1.552607 2.333452 0.000000 2.553072 2.385971 5.497489 3.560076 5.287655 6.745212 2.582701 3.078238 2.561320 1.538848 1.554277 0.000000 5.776474 3.284213 2.400821 5.138969 2.527450 9.052018 3.946310 2.575926 1.564048 4.339854 2.645696 3.990367 0.000000 5.034288 4.341768 2.496912 4.999233 4.310978 7.727721 2.634840 1.549418 2.576896 3.973115 3.949397 4.497178 2.940818 0.000000 2.445379 4.108563 5.046918 3.279309 5.992574 4.556987 1.555548 2.656798 3.972461 2.371372 4.242219 3.794992 5.209361 3.370867 0.000000 6.291737 4.728461 1.512357 5.774321 3.561321 8.946323 3.967622 2.539412 2.888283 5.059229 4.352761 5.309940 2.359573 1.545718 4.794068 0.000000 6.592251 4.675776 2.379599 6.260465 3.541640 9.805785 4.414196 3.026632 2.511366 5.243597 3.940232 5.033174 1.550501 2.556709 5.597463 1.547695 0.000000 1.526471 4.561155 6.451539 3.433399 7.080357 3.749270 2.441054 3.869156 4.867225 2.405181 4.706684 3.788173 6.280433 4.800227 1.559457 6.220775 6.836700 0.000000 3.030289 4.464684 5.317114 4.840604 6.335810 6.728509 1.553529 2.587237 3.174740 2.577841 3.693622 3.029951 4.567410 3.125589 2.535385 4.489038 4.709227 3.013997 0.000000 2.502469 1.412965 4.726600 1.238464 4.361099 5.215340 2.577220 2.812781 3.100998 1.569761 2.343433 2.383998 4.199119 4.304025 3.018398 5.085715 5.357330 3.279745 3.944857 0.000000 6.172208 3.332021 1.431313 4.807135 1.235448 8.758235 4.401217 2.914517 2.580575 4.781572 3.393413 4.797997 1.544844 3.182793 5.316181 2.379591 2.378037 6.514196 5.385244 4.186315 0.000000 2.506466 5.355513 7.356864 3.623470 7.857083 2.285166 3.792619 5.054674 6.116774 3.552996 5.823968 4.965538 7.446184 5.960330 2.602998 7.328257 8.075566 1.501597 4.505307 3.953255 7.454316 0.000000 3.693722 6.798214 8.652075 5.035275 9.278677 2.278946 5.018190 6.348026 7.452776 4.888695 7.201866 6.228350 8.806909 7.103245 3.758252 8.534978 9.335735 2.625268 5.454771 5.398544 8.842483 1.453896 0.000000 3.184389 5.238836 7.411470 3.109719 7.631873 1.403667 4.463565 5.458123 6.478746 4.001777 6.043871 5.403086 7.668477 6.454008 3.323670 7.661219 8.450474 2.600288 5.486547 3.849576 7.438769 1.388361 2.277448 0.000000 4.642969 7.394234 9.331020 5.355658 9.800810 1.407791 6.052887 7.254865 8.370442 5.787890 8.022960 7.149249 9.647855 8.046778 4.734839 9.398201 10.265461 3.733408 6.685858 5.984435 9.508980 2.283588 1.381748 2.257684 0.000000 3.944143 2.523595 2.536021 2.989519 3.244348 6.398614 2.160342 1.108935 2.169234 2.758677 2.807853 3.504221 2.819214 2.131861 2.773306 2.798910 3.495484 4.011921 3.513202 2.414465 2.567909 4.935811 6.295104 5.060864 7.020141 0.000000 4.534022 3.420357 3.939751 5.067079 4.431267 8.452556 2.814292 2.196958 1.111149 3.257491 2.132449 2.682786 2.137375 2.855196 4.344294 3.249433 2.597127 5.126259 2.840532 3.900671 3.468326 6.509002 7.749843 7.063807 8.791338 3.086755 0.000000 4.628513 2.096390 4.806134 4.334552 3.906897 8.357430 4.008488 3.536129 2.220126 3.344351 1.100611 2.250620 2.807994 4.775963 5.342093 4.911469 4.197415 5.744807 4.621328 3.223956 3.654200 6.830394 8.202676 6.989503 8.992157 3.737261 2.605748 0.000000 2.996223 3.387528 5.902207 4.562885 5.952112 7.390797 2.796972 3.387274 2.794559 2.224912 2.235039 1.100259 4.234729 4.576485 4.123898 5.437278 5.028237 4.094574 2.636349 3.393075 5.297023 5.421243 6.555754 6.078609 7.615305 4.086702 2.454973 2.760565 0.000000 2.791157 2.689748 6.378270 3.716504 5.846779 6.786971 3.546512 4.099680 3.521385 2.194727 2.200547 1.103464 4.817911 5.564725 4.551142 6.324812 5.989660 4.245066 3.996934 2.707865 5.546395 5.215623 6.430873 5.523730 7.244119 4.368221 3.676305 2.531336 1.795899 0.000000 6.331045 3.547523 3.308849 5.675147 2.762623 9.769754 4.760098 3.536165 2.217282 4.889654 2.804223 4.225302 1.101632 4.017507 6.101251 3.371375 2.248747 7.030519 5.295884 4.695353 2.183035 8.196762 9.579012 8.378866 10.406535 3.754082 2.584175 2.518267 4.447662 4.883101 0.000000 5.253360 5.038603 3.441787 5.767718 5.234759 8.225792 2.867809 2.212552 2.964148 4.307242 4.366075 4.688363 3.453770 1.107340 3.699069 2.161168 2.785049 4.993275 2.760580 4.968246 4.048415 6.277966 7.305401 6.971908 8.376553 3.073929 2.810968 5.152511 4.504017 5.790632 4.429226 0.000000 5.213783 4.865558 2.819988 5.037696 4.786710 7.277580 2.944423 2.183289 3.520806 4.352217 4.739475 5.174680 3.887233 1.105265 3.137020 2.184464 3.512566 4.675673 3.563628 4.584726 3.785289 5.652296 6.703410 6.103522 7.572132 2.395010 3.893437 5.645803 5.336825 6.205208 4.985734 1.784228 0.000000 3.369994 5.095232 5.303640 4.315234 6.609111 4.998816 2.232970 3.148832 4.577287 3.375712 5.108389 4.692102 5.707943 3.361720 1.102802 4.855431 5.810874 2.207757 2.716772 4.088796 5.820324 3.091896 3.919693 3.951558 4.956675 3.385716 4.816717 6.201646 4.845001 5.517972 6.677056 3.509749 2.900126 0.000000 2.946552 3.882098 4.708675 2.677368 5.517111 4.192002 2.209932 2.806650 4.173551 2.736803 4.381035 4.208346 5.215984 3.545408 1.104284 4.776454 5.715542 2.195595 3.501600 2.762766 5.005574 2.709708 3.959524 2.953647 4.652694 2.472538 4.786324 5.456610 4.758262 4.883396 6.121450 4.153268 3.158307 1.790425 0.000000 7.199919 5.796523 2.096398 6.694099 4.320899 9.606431 4.826870 3.508755 3.970090 6.042588 5.450746 6.364002 3.358289 2.214395 5.478234 1.100433 2.244321 6.967915 5.224902 6.090535 3.235580 8.028766 9.152790 8.382583 10.007320 3.727165 4.223043 5.994937 6.434171 7.396763 4.285306 2.590806 2.486275 5.349101 5.447068 0.000000 7.656425 5.462279 2.724676 7.125393 3.693320 10.778554 5.502016 4.071085 3.490882 6.282580 4.798057 6.003756 2.208664 3.511421 6.645063 2.194828 1.103921 7.913746 5.803287 6.271009 2.716386 9.119655 10.391438 9.432029 11.286520 4.400997 3.585472 4.879995 6.012822 6.903126 2.546860 3.740263 4.349370 6.835411 6.689991 2.502163 0.000000 6.567484 5.130912 3.373580 6.724188 4.547446 10.067582 4.399077 3.276355 2.694018 5.300078 4.126216 4.966550 2.233331 2.759170 5.681136 2.222032 1.103469 6.821554 4.319735 5.717185 3.383865 8.169476 9.357204 8.709475 10.395105 4.022357 2.304872 4.383908 4.721015 5.955585 2.757638 2.540699 3.789207 5.815583 6.003670 2.768846 1.796159 0.000000 2.105999 5.399789 7.099019 4.505684 7.898046 4.382473 2.880962 4.405796 5.347987 3.060116 5.291241 4.208429 6.811548 5.156905 2.197726 6.652919 7.212758 1.107291 2.858114 4.217554 7.218746 2.127031 2.695702 3.450737 4.015284 4.766798 5.388215 6.300831 4.235714 4.687164 7.556618 5.114745 5.060784 2.421091 3.081404 7.339129 8.310053 7.035241 0.000000 2.637107 4.896692 6.340416 5.053874 7.185310 6.442962 2.204601 3.523658 3.997724 2.686064 4.165863 3.106295 5.481304 4.207238 2.845260 5.579921 5.743473 2.716661 1.103281 4.219345 6.317281 4.172785 4.967338 5.287528 6.257386 4.337848 3.635971 5.049857 2.618718 3.859103 6.113164 3.847203 4.564384 3.083060 3.890728 6.326336 6.835334 5.316077 2.279340 0.000000 3.838427 5.325203 5.434573 5.524989 6.809789 7.003332 2.192874 3.000252 3.850370 3.512529 4.630440 4.113463 5.050778 3.004692 2.711058 4.442626 4.880772 3.403601 1.104997 4.757254 5.774092 4.795870 5.579375 5.851184 6.837791 3.905914 3.504638 5.566680 3.718906 5.093263 5.886819 2.423853 3.229457 2.427685 3.689121 4.974029 5.936427 4.444874 3.094441 1.784825 0.000000 3.740180 4.522152 5.262431 5.390829 6.190989 7.718741 2.231445 2.747885 2.802953 3.032828 3.432297 2.933820 4.104856 3.209535 3.520601 4.311160 4.181599 4.019650 1.104087 4.334624 5.187753 5.519169 6.505633 6.435364 7.728781 3.805128 2.122346 4.180927 2.274713 3.931110 4.699487 2.690603 3.927344 3.740293 4.382060 5.077961 5.236798 3.619564 3.880056 1.778295 1.779193 0.000000 4.102017 7.447869 9.146982 5.887356 9.933725 3.331515 5.310006 6.725141 7.820212 5.332866 7.661482 6.582561 9.221423 7.362621 4.130345 8.858675 9.629575 2.989181 5.440673 6.086743 9.389927 2.276306 1.089241 3.331271 2.208605 6.831403 7.974791 8.665690 6.736385 6.833406 10.005092 7.405552 6.979982 4.089319 4.558759 9.429962 10.704666 9.534432 2.628692 4.841341 5.448848 6.484764 0.000000 3.319015 4.552407 6.887683 2.276399 6.856355 2.128530 4.427787 5.178193 6.092724 3.812358 5.564293 5.141740 7.162937 6.274364 3.502342 7.324032 8.070718 3.084236 5.664679 3.247717 6.804276 2.273107 3.353402 1.085656 3.265746 4.611227 6.808805 6.447384 5.966839 5.217282 7.818955 6.927471 5.985218 4.292600 2.890369 8.093011 8.997094 8.441717 4.096075 5.603588 6.129478 6.514120 4.389038 0.000000 5.691490 8.448086 10.341816 6.362452 10.821657 2.118554 7.121887 8.321282 9.454395 6.866544 9.100931 8.208843 10.723577 9.066519 5.777973 10.419525 11.323369 4.788299 7.704760 7.042471 10.553059 3.362381 2.279988 3.258029 1.085706 8.072403 9.868832 10.060679 8.659342 8.264922 11.487504 9.382194 8.543316 5.917699 5.681514 10.991662 12.339662 11.451496 4.974467 7.240409 7.806096 8.756084 2.792351 4.190906 0.000000 0.4934858 0.1406377 0.1372768 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= 277 277 277 279 280 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 15977 LenP2D= 51318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.33D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 276 276 277 277 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1185.37797239123 -1185.51184611675 -0.133873725524 -1185.60220471676 -0.090358600006 -1184.99622463738 0.605980079376 -1185.77138664902 -0.775162011638 -1185.81751941512 -0.046132766096 -1185.82065248381 -0.003133068695 -1185.82085453709 -0.000202053283 -1185.82087330583 -0.000018768734 -1185.82088337403 -0.000010068205 -1185.82129191118 -0.000408537152 -1185.82129327193 -0.000001360746 -1185.82129300886 0.000000263070 -1185.82129345723 -0.000000448365 -1185.82129348574 -0.000000028513 -1185.82129348808 -0.000000002342 -1185.82129348831 -0.000000000226 -1185.82129348838 -0.000000000072 -1185.82129348838 0.000000000003 -1185.82129349 19 1.182049812837e+03 -7.607484027865e+03 2.820924864984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38026185e+00 -2.41726867e+00 2.79874968e+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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017392109 0.012204820 0.011740847 0.007621302 0.026122880 -0.030678217 -0.005496612 -0.009450307 -0.038318546 -0.016462686 0.008068180 -0.022159502 0.000701765 0.018041007 -0.026336793 -0.020860485 0.019510712 -0.013709029 0.010674119 -0.016321677 0.004949402 0.004348837 0.007905097 -0.001084942 -0.004318534 0.002783820 -0.000696105 0.011334713 0.008637575 0.006812249 0.014932067 -0.010628751 0.022648842 -0.003182480 -0.001554097 0.023278188 0.009859493 -0.002790560 0.011542115 -0.002733120 0.000038715 -0.000995374 -0.002678593 -0.005288263 -0.009758673 -0.002938265 -0.024865988 0.020580445 0.012326471 -0.002658742 0.015800909 -0.017368514 -0.018459011 -0.007934053 0.000009073 0.005683582 0.001952839 -0.001575283 -0.016160286 -0.002863794 -0.004930621 0.020440760 0.014551430 0.022755207 0.017863027 0.015841814 -0.007665676 -0.019118855 -0.005855798 0.020433513 0.024609680 0.018157591 -0.017253609 -0.029353584 -0.014879592 0.000108582 0.006316084 -0.005661065 0.001328388 -0.002705224 0.006764336 0.005087273 0.003848340 -0.004166697 0.001537613 -0.004115415 0.004469565 -0.000312693 0.005121430 -0.000273894 -0.002079572 0.008716930 -0.000105952 0.002870543 -0.004691934 0.005344278 -0.002672181 -0.004840755 -0.003383353 -0.000421220 -0.004641718 0.002361702 -0.001767428 0.003569665 -0.004817674 -0.000730777 -0.003695417 -0.006691452 0.004953657 -0.001699621 -0.001076481 -0.000087454 -0.002434153 0.005487893 -0.001342189 -0.005889122 0.006696257 -0.005545659 0.002053359 0.002046594 0.000077797 -0.005051841 -0.002997037 0.006451130 0.001981503 0.003901649 0.000530713 -0.005291383 0.000108788 0.004366084 0.001229231 0.001683068 -0.002492580 -0.003039693 -0.002276782 0.038318546 0.011408115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1185.84944147930 -1185.84952272593 -0.000081246623 -1185.84952086257 0.000001863360 -1185.84952337620 -0.000002513633 -1185.84952342690 -0.000000050701 -1185.84952348690 -0.000000059996 -1185.84952348874 -0.000000001840 -1185.84952348880 -0.000000000060 -1185.84952348880 -0.000000000004 -1185.84952349 9 1.180359644987e+03 -7.530229584189e+03 2.783484015461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 -18.824038 -18.813257 -18.805883 -18.776618 -18.772248 -18.766834 -10.031463 -10.031275 -9.987639 -9.986062 -9.982610 -9.969825 -9.948316 -9.948220 -9.946822 -9.946018 -9.940636 -9.935819 -9.932820 -9.930344 -9.925638 -9.916055 -9.911394 -9.910885 -9.906713 -1.018202 -1.010778 -1.006879 -0.954591 -0.949849 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1.228710 1.251828 1.259779 1.303362 1.308088 1.316787 1.351576 1.375547 1.380833 1.394864 1.398158 1.446795 1.515582 1.601300 1.681233 1.703859 1.745183 1.772205 1.814922 1.875855 22.348867 22.403865 22.454141 22.474263 22.502760 22.517798 22.550575 22.588665 22.602246 22.608051 22.632622 22.642267 22.643525 22.657667 22.662660 22.680806 22.692796 22.733505 22.739308 41.487325 41.511171 41.519056 41.554010 41.575034 41.616164 29.116240 29.115125 29.115815 29.116365 29.116132 29.116506 15.954221 15.955849 15.958522 15.957267 15.959307 15.958844 15.957945 15.956652 15.957072 15.956155 15.954877 15.956565 15.955988 15.954678 15.955926 15.955214 15.955384 15.953993 15.954606 2.414932 2.502236 2.445883 2.550756 2.540238 2.696974 1.515502 1.592316 1.601751 1.658679 1.571818 1.601861 1.702190 1.734442 1.457467 1.560255 1.584468 1.590792 1.514901 1.552229 1.541269 1.384089 1.496854 1.682059 1.624951 1.260911 1.149708 1.348466 1.441540 1.245092 1.417562 1.349580 1.493228 1.494667 1.372754 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57.402560 57.393243 57.387569 57.400105 105.846810 105.847999 105.846736 105.839411 105.838136 105.837878 1.180359644987D+03 PT9049.300S 2017-09-14T23:07:40.000+02:00 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 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 H H H H H H H H H H H H H H H H H H H H -0.242865 -0.163163 -0.177261 -0.162508 -0.160545 -0.160353 0.316146 -0.246207 -0.070934 0.119559 -0.149238 -0.618147 -0.349638 -0.522499 -0.609901 -0.067455 -0.549604 -0.195792 -0.844409 0.135031 0.151196 0.371351 -0.428610 -0.309009 -0.201036 0.313686 0.228483 0.267597 0.259548 0.280021 0.279437 0.233474 0.245693 0.243738 0.273363 0.256938 0.264251 0.236013 0.228390 0.270744 0.232045 0.215952 0.260410 0.284658 0.261449 0.00000 -18.76683 -10.03146 -10.03128 -9.98764 -9.98606 -9.98261 -9.96982 -9.94832 -9.94822 -9.94682 -9.94602 -9.94064 -9.93582 -9.93282 -9.93034 -9.92564 -9.91605 -9.91139 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 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[X(C19H20O6)] 1.1307405 -2.5823039 2.9533058 @ 0.000140558 0.000235012 0.000137152 0.000091051 -0.000057839 0.000127932 0.000006147 -0.000029704 0.000096311 0.000040979 0.000017792 0.000038312 -0.000004265 -0.000030334 0.000026329 0.000087303 -0.000019080 -0.000118919 0.000052403 0.000029543 -0.000029787 -0.000043762 0.000009967 0.000020632 0.000030983 -0.000028625 0.000007298 -0.000056916 0.000037302 -0.000011308 -0.000063681 0.000111379 -0.000147234 -0.000003807 -0.000004121 -0.000014021 -0.000008239 -0.000003835 0.000001783 -0.000009119 -0.000021858 0.000019607 -0.000005802 0.000035083 0.000080173 -0.000006910 0.000063849 -0.000119559 0.000012134 0.000023844 0.000015739 -0.000114438 -0.000334131 -0.000224870 -0.000001360 -0.000014318 -0.000010039 -0.000076663 -0.000070289 -0.000048250 -0.000008342 -0.000006082 -0.000068537 0.000065148 -0.000075871 0.000007840 0.000011946 0.000045369 0.000043497 -0.000141738 0.000078685 0.000060802 -0.000033229 -0.000025780 0.000066459 -0.000020949 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AuxInfo=1/0/N:19,23,25,17,14,15,12,24,22,16,13,8,18,11,9,21,20,7,10,5,4,6,3,2,1/CRV:2.3,3.3,8.3,9.3,16.3,17.3,20.1,21.1/rA:45OOOO1O1OCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s2s9;s10s11;s9;s8;s7;s3s14;s13s16;s1s15;s7;s2s4s10;s3s5s13;s18;s22;s6s22;s6s23;s8;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s19;s19;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000177107 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.1996999999998 0 1 AuxInfo=1/0/N:19,23,25,17,14,15,12,24,22,16,13,8,18,11,9,21,20,7,10,5,4,6,3,2,1/CRV:2.3,3.3,8.3,9.3,16.3,17.3,20.1,21.1/rA:45OOOO1O1OCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s2s9;s10s11;s9;s8;s7;s3s14;s13s16;s1s15;s7;s2s4s10;s3s5s13;s18;s22;s6s22;s6s23;s8;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s19;s19;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7854.inp" -scrdir="/scratch/" chk=000177107-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 000177107 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 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000585 0.000140 0.066338 0.018092 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.520952e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2380.5364490071 290 680 290 91 91 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 45 45 45 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 0 324.1996999999998 AuxInfo=1/0/N:19,23,25,17,14,15,12,24,22,16,13,8,18,11,9,21,20,7,10,5,4,6,3,2,1/CRV:2.3,3.3,8.3,9.3,16.3,17.3,20.1,21.1/rA:45OOOO1O1OCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s2s9;s10s11;s9;s8;s7;s3s14;s13s16;s1s15;s7;s2s4s10;s3s5s13;s18;s22;s6s22;s6s23;s8;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s19;s19;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.649848 0.000000 6.443854 4.244303 0.000000 2.970664 2.323770 5.209709 0.000000 6.639725 3.373159 2.335057 4.787122 0.000000 4.427957 6.585103 8.669810 4.378649 8.900927 0.000000 2.418398 3.246551 4.385987 3.391124 5.198169 5.805180 0.000000 3.761119 2.887763 2.872148 3.659406 3.841314 6.818987 1.557437 0.000000 4.286002 2.509634 3.183067 4.202841 3.461649 7.879061 2.556373 1.570684 0.000000 1.450598 2.418381 5.168090 2.543560 5.289557 5.375547 1.579215 2.535121 2.871915 0.000000 3.705150 1.512325 4.315780 3.534845 3.821177 7.432434 2.930030 2.571717 1.552606 2.333452 0.000000 2.553072 2.385971 5.497489 3.560075 5.287655 6.745213 2.582701 3.078238 2.561320 1.538848 1.554277 0.000000 5.776474 3.284212 2.400820 5.138968 2.527450 9.052018 3.946310 2.575925 1.564048 4.339854 2.645696 3.990366 0.000000 5.034288 4.341769 2.496912 4.999234 4.310978 7.727722 2.634840 1.549419 2.576896 3.973115 3.949397 4.497178 2.940818 0.000000 2.445379 4.108563 5.046919 3.279309 5.992574 4.556987 1.555548 2.656798 3.972461 2.371371 4.242218 3.794991 5.209361 3.370867 0.000000 6.291737 4.728460 1.512357 5.774321 3.561320 8.946323 3.967621 2.539412 2.888283 5.059229 4.352760 5.309940 2.359572 1.545718 4.794068 0.000000 6.592251 4.675776 2.379598 6.260465 3.541640 9.805785 4.414196 3.026632 2.511366 5.243598 3.940232 5.033174 1.550501 2.556709 5.597463 1.547695 0.000000 1.526472 4.561155 6.451539 3.433399 7.080358 3.749270 2.441054 3.869157 4.867225 2.405181 4.706684 3.788173 6.280433 4.800227 1.559457 6.220775 6.836700 0.000000 3.030288 4.464684 5.317114 4.840604 6.335810 6.728508 1.553529 2.587237 3.174741 2.577841 3.693621 3.029950 4.567410 3.125589 2.535385 4.489038 4.709227 3.013997 0.000000 2.502469 1.412965 4.726599 1.238464 4.361099 5.215341 2.577219 2.812781 3.100997 1.569761 2.343433 2.383998 4.199118 4.304025 3.018398 5.085714 5.357330 3.279745 3.944857 0.000000 6.172208 3.332021 1.431313 4.807134 1.235449 8.758236 4.401217 2.914516 2.580574 4.781572 3.393412 4.797997 1.544844 3.182793 5.316181 2.379590 2.378036 6.514196 5.385243 4.186314 0.000000 2.506467 5.355514 7.356864 3.623471 7.857083 2.285166 3.792618 5.054674 6.116774 3.552996 5.823969 4.965539 7.446184 5.960331 2.602998 7.328257 8.075566 1.501597 4.505306 3.953256 7.454316 0.000000 3.693723 6.798215 8.652076 5.035276 9.278678 2.278946 5.018191 6.348027 7.452776 4.888696 7.201866 6.228351 8.806909 7.103246 3.758252 8.534978 9.335736 2.625268 5.454770 5.398545 8.842483 1.453896 0.000000 3.184389 5.238836 7.411470 3.109719 7.631873 1.403667 4.463565 5.458123 6.478746 4.001777 6.043871 5.403086 7.668477 6.454009 3.323669 7.661219 8.450474 2.600288 5.486546 3.849576 7.438769 1.388361 2.277449 0.000000 4.642969 7.394234 9.331020 5.355658 9.800811 1.407791 6.052886 7.254864 8.370442 5.787889 8.022960 7.149248 9.647854 8.046778 4.734839 9.398200 10.265461 3.733408 6.685857 5.984434 9.508980 2.283587 1.381747 2.257684 0.000000 3.944143 2.523595 2.536022 2.989519 3.244348 6.398614 2.160342 1.108935 2.169234 2.758677 2.807853 3.504220 2.819214 2.131862 2.773306 2.798910 3.495485 4.011921 3.513202 2.414464 2.567909 4.935810 6.295104 5.060863 7.020141 0.000000 4.534022 3.420357 3.939751 5.067079 4.431267 8.452556 2.814292 2.196958 1.111149 3.257492 2.132449 2.682786 2.137375 2.855196 4.344294 3.249433 2.597127 5.126259 2.840532 3.900671 3.468326 6.509002 7.749844 7.063807 8.791338 3.086755 0.000000 4.628513 2.096390 4.806134 4.334552 3.906898 8.357431 4.008488 3.536129 2.220125 3.344351 1.100611 2.250619 2.807994 4.775962 5.342092 4.911468 4.197414 5.744808 4.621327 3.223957 3.654199 6.830395 8.202677 6.989503 8.992157 3.737261 2.605747 0.000000 2.996223 3.387529 5.902207 4.562884 5.952113 7.390797 2.796973 3.387274 2.794559 2.224912 2.235039 1.100259 4.234730 4.576485 4.123898 5.437278 5.028237 4.094574 2.636349 3.393076 5.297023 5.421243 6.555754 6.078609 7.615305 4.086703 2.454973 2.760565 0.000000 2.791156 2.689747 6.378270 3.716504 5.846779 6.786971 3.546512 4.099680 3.521385 2.194727 2.200547 1.103465 4.817911 5.564725 4.551142 6.324811 5.989660 4.245067 3.996934 2.707865 5.546394 5.215624 6.430874 5.523730 7.244119 4.368220 3.676305 2.531335 1.795900 0.000000 6.331045 3.547523 3.308849 5.675147 2.762623 9.769754 4.760098 3.536165 2.217281 4.889654 2.804223 4.225301 1.101632 4.017507 6.101251 3.371375 2.248746 7.030519 5.295884 4.695353 2.183035 8.196762 9.579012 8.378865 10.406535 3.754082 2.584174 2.518266 4.447662 4.883100 0.000000 5.253360 5.038603 3.441787 5.767718 5.234759 8.225792 2.867809 2.212553 2.964149 4.307242 4.366075 4.688363 3.453770 1.107340 3.699070 2.161168 2.785050 4.993276 2.760581 4.968246 4.048415 6.277966 7.305401 6.971908 8.376553 3.073930 2.810968 5.152511 4.504018 5.790632 4.429226 0.000000 5.213783 4.865558 2.819988 5.037696 4.786710 7.277581 2.944423 2.183289 3.520807 4.352217 4.739475 5.174680 3.887233 1.105266 3.137021 2.184464 3.512566 4.675674 3.563628 4.584726 3.785289 5.652296 6.703410 6.103523 7.572132 2.395010 3.893438 5.645803 5.336826 6.205208 4.985734 1.784228 0.000000 3.369994 5.095232 5.303641 4.315234 6.609112 4.998816 2.232970 3.148833 4.577288 3.375711 5.108389 4.692102 5.707943 3.361720 1.102802 4.855431 5.810874 2.207757 2.716772 4.088796 5.820324 3.091895 3.919693 3.951557 4.956674 3.385716 4.816717 6.201646 4.845002 5.517972 6.677055 3.509749 2.900126 0.000000 2.946552 3.882098 4.708675 2.677369 5.517111 4.192003 2.209932 2.806650 4.173551 2.736803 4.381035 4.208346 5.215984 3.545408 1.104284 4.776453 5.715541 2.195596 3.501600 2.762766 5.005574 2.709709 3.959525 2.953647 4.652694 2.472537 4.786324 5.456610 4.758262 4.883396 6.121449 4.153268 3.158307 1.790424 0.000000 7.199919 5.796523 2.096397 6.694098 4.320899 9.606431 4.826871 3.508755 3.970091 6.042589 5.450746 6.364002 3.358288 2.214395 5.478234 1.100434 2.244321 6.967915 5.224903 6.090535 3.235579 8.028767 9.152791 8.382584 10.007320 3.727165 4.223043 5.994937 6.434171 7.396763 4.285306 2.590807 2.486276 5.349101 5.447068 0.000000 7.656424 5.462278 2.724675 7.125393 3.693320 10.778554 5.502016 4.071084 3.490882 6.282580 4.798056 6.003755 2.208664 3.511421 6.645063 2.194828 1.103921 7.913746 5.803288 6.271008 2.716386 9.119655 10.391438 9.432029 11.286520 4.400998 3.585472 4.879994 6.012822 6.903126 2.546860 3.740263 4.349369 6.835411 6.689990 2.502162 0.000000 6.567485 5.130912 3.373579 6.724188 4.547446 10.067583 4.399078 3.276356 2.694019 5.300078 4.126217 4.966550 2.233331 2.759170 5.681137 2.222032 1.103470 6.821554 4.319736 5.717185 3.383865 8.169477 9.357205 8.709475 10.395105 4.022358 2.304872 4.383908 4.721016 5.955585 2.757637 2.540699 3.789208 5.815584 6.003670 2.768847 1.796159 0.000000 2.105999 5.399789 7.099019 4.505684 7.898046 4.382472 2.880962 4.405796 5.347987 3.060116 5.291241 4.208429 6.811548 5.156905 2.197726 6.652918 7.212758 1.107290 2.858114 4.217554 7.218745 2.127031 2.695702 3.450737 4.015283 4.766797 5.388215 6.300831 4.235714 4.687164 7.556617 5.114745 5.060784 2.421090 3.081404 7.339129 8.310053 7.035242 0.000000 2.637107 4.896692 6.340417 5.053874 7.185311 6.442962 2.204602 3.523658 3.997724 2.686064 4.165864 3.106295 5.481304 4.207238 2.845260 5.579921 5.743474 2.716661 1.103281 4.219345 6.317281 4.172785 4.967338 5.287528 6.257386 4.337848 3.635971 5.049858 2.618719 3.859104 6.113164 3.847203 4.564385 3.083061 3.890729 6.326337 6.835334 5.316078 2.279340 0.000000 3.838427 5.325203 5.434573 5.524989 6.809789 7.003332 2.192873 3.000252 3.850370 3.512529 4.630440 4.113463 5.050777 3.004692 2.711058 4.442625 4.880772 3.403601 1.104997 4.757254 5.774091 4.795870 5.579375 5.851184 6.837790 3.905913 3.504638 5.566680 3.718906 5.093263 5.886819 2.423853 3.229457 2.427685 3.689120 4.974029 5.936427 4.444874 3.094441 1.784825 0.000000 3.740179 4.522152 5.262431 5.390829 6.190989 7.718740 2.231445 2.747885 2.802953 3.032828 3.432297 2.933820 4.104856 3.209535 3.520600 4.311160 4.181600 4.019649 1.104087 4.334624 5.187752 5.519169 6.505632 6.435363 7.728780 3.805128 2.122346 4.180927 2.274713 3.931110 4.699486 2.690603 3.927344 3.740293 4.382059 5.077961 5.236798 3.619564 3.880056 1.778295 1.779193 0.000000 4.102018 7.447870 9.146983 5.887357 9.933725 3.331515 5.310006 6.725142 7.820213 5.332866 7.661482 6.582562 9.221423 7.362622 4.130345 8.858676 9.629575 2.989181 5.440673 6.086743 9.389927 2.276306 1.089241 3.331271 2.208604 6.831403 7.974791 8.665690 6.736385 6.833407 10.005092 7.405552 6.979983 4.089319 4.558760 9.429963 10.704666 9.534433 2.628692 4.841341 5.448848 6.484763 0.000000 3.319015 4.552407 6.887683 2.276399 6.856356 2.128531 4.427787 5.178192 6.092724 3.812357 5.564293 5.141740 7.162937 6.274365 3.502342 7.324032 8.070718 3.084236 5.664678 3.247717 6.804275 2.273107 3.353403 1.085656 3.265746 4.611226 6.808805 6.447384 5.966839 5.217282 7.818955 6.927471 5.985218 4.292600 2.890370 8.093011 8.997093 8.441717 4.096075 5.603589 6.129478 6.514120 4.389039 0.000000 5.691491 8.448087 10.341817 6.362453 10.821658 2.118553 7.121887 8.321282 9.454395 6.866544 9.100931 8.208843 10.723577 9.066520 5.777973 10.419524 11.323369 4.788299 7.704759 7.042471 10.553059 3.362381 2.279988 3.258029 1.085706 8.072402 9.868832 10.060679 8.659342 8.264923 11.487504 9.382194 8.543316 5.917698 5.681514 10.991663 12.339661 11.451497 4.974467 7.240409 7.806096 8.756083 2.792351 4.190907 0.000000 C19H20O6 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 0 324.1996999999998 AuxInfo=1/0/N:19,23,25,17,14,15,12,24,22,16,13,8,18,11,9,21,20,7,10,5,4,6,3,2,1/CRV:2.3,3.3,8.3,9.3,16.3,17.3,20.1,21.1/rA:45OOOO1O1OCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s2s9;s10s11;s9;s8;s7;s3s14;s13s16;s1s15;s7;s2s4s10;s3s5s13;s18;s22;s6s22;s6s23;s8;s9;s11;s12;s12;s13;s14;s14;s15;s15;s16;s17;s17;s18;s19;s19;s19;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4934859 0.1406377 0.1372768 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= 18145 NPrTT= 93250 LenC2= 15977 LenP2D= 51318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.33D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 277 277 277 277 277 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1185.42542292579 -1185.27660323210 0.148819693688 -1185.65532782563 -0.378724593535 -1185.70634842416 -0.051020598526 -1185.83933863586 -0.132990211700 -1185.84804208193 -0.008703446071 -1185.84877962510 -0.000737543166 -1185.84897071047 -0.000191085368 -1185.84899800593 -0.000027295468 -1185.84951040602 -0.000512400090 -1185.84950933474 0.000001071279 -1185.84951118464 -0.000001849899 -1185.84951169877 -0.000000514125 -1185.84951178091 -0.000000082145 -1185.84951178346 -0.000000002550 -1185.84951178362 -0.000000000158 -1185.84951178366 -0.000000000040 -1185.84951178367 -0.000000000010 -1185.84951178 18 1.180359795773e+03 -7.530229787448e+03 2.783484030885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564391. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 2.74D+02 5.24D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.05D+02 2.46D+00. 135 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 4.53D-01 8.83D-02. 135 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 4.43D-04 1.23D-03. 95 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 6.52D-08 2.43D-05. 12 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 6.18D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 2.42D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 649 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.039 1.919 189.808 15.783 -4.211 161.847 372.411 1.513 388.793 43.873 -27.285 300.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6746.400S 2017-09-14T23:36:04.000+02:00 -18.82404 -18.81326 -18.80589 -18.77663 -18.77225 -18.76684 -10.03147 -10.03128 -9.98764 -9.98607 -9.98261 -9.96983 -9.94829 -9.94822 -9.94683 -9.94602 -9.94063 -9.93581 -9.93282 -9.93034 -9.92564 -9.91605 -9.91138 -9.91088 -9.90671 -1.01821 -1.01078 -1.00688 -0.95459 -0.94985 -0.94560 -0.80795 -0.76702 -0.75356 -0.73629 -0.71438 -0.70380 -0.68500 -0.66635 -0.65643 -0.61692 -0.60071 -0.58862 -0.56028 -0.55072 -0.53173 -0.52511 -0.51304 -0.51031 -0.50121 -0.47826 -0.47101 -0.46441 -0.45388 -0.45154 -0.44058 -0.41949 -0.41564 -0.40993 -0.40256 -0.39651 -0.39518 -0.38887 -0.38648 -0.38389 -0.37910 -0.37138 -0.37068 -0.36767 -0.36426 -0.36234 -0.35797 -0.35508 -0.34959 -0.33577 -0.32766 -0.32465 -0.31768 -0.31110 -0.30743 -0.30454 -0.30090 -0.29214 -0.27856 -0.26275 -0.25647 -0.24668 -0.24139 -0.22806 -0.21576 -0.19826 -0.06318 -0.05512 -0.03359 0.00579 0.01949 0.03356 0.04996 0.05485 0.05883 0.06454 0.07554 0.07983 0.08104 0.08334 0.08848 0.09115 0.09578 0.10195 0.10446 0.11378 0.11821 0.12037 0.12272 0.12785 0.13116 0.13496 0.14085 0.14221 0.14829 0.15104 0.15391 0.16014 0.16416 0.16827 0.17235 0.17613 0.17797 0.19282 0.19449 0.20439 0.21307 0.21528 0.22118 0.22484 0.23691 0.23825 0.24521 0.25283 0.26121 0.26388 0.26937 0.27587 0.27919 0.28381 0.28757 0.29049 0.30130 0.30436 0.30603 0.31167 0.32150 0.32308 0.32979 0.33653 0.34098 0.34255 0.35125 0.35512 0.35809 0.37035 0.37369 0.37428 0.38304 0.38791 0.39779 0.39971 0.40541 0.41005 0.41538 0.42229 0.43198 0.44136 0.44362 0.45255 0.45549 0.46020 0.46832 0.47420 0.47779 0.48748 0.49168 0.50501 0.51531 0.52310 0.53149 0.54682 0.55202 0.55718 0.57023 0.58103 0.59249 0.60788 0.63541 0.63791 0.64989 0.65601 0.68508 0.68805 0.71921 0.72792 0.74007 0.74971 0.76950 0.78484 0.79391 0.80726 0.81196 0.82207 0.83124 0.84847 0.85565 0.86913 0.89626 0.90291 0.90692 0.91420 0.92202 0.93223 0.95065 0.95866 0.97328 0.97581 0.98332 0.99040 1.01388 1.02129 1.03210 1.03800 1.04554 1.05039 1.06108 1.06969 1.08721 1.09237 1.11151 1.12238 1.14280 1.15136 1.16111 1.16315 1.17810 1.18277 1.20140 1.21336 1.22872 1.25183 1.25977 1.30335 1.30811 1.31680 1.35158 1.37552 1.38085 1.39487 1.39819 1.44679 1.51560 1.60129 1.68121 1.70386 1.74517 1.77223 1.81491 1.87583 22.34887 22.40387 22.45413 22.47426 22.50276 22.51780 22.55058 22.58867 22.60225 22.60805 22.63263 22.64227 22.64353 22.65767 22.66266 22.68081 22.69281 22.73351 22.73932 41.48733 41.51117 41.51905 41.55401 41.57503 41.61615 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 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 H H H H H H H H H H H H H H H H H H H H -0.249768 -0.183578 -0.210812 -0.198890 -0.166212 -0.205882 0.317514 -0.244082 -0.059056 0.126003 -0.162965 -0.577918 -0.324536 -0.511493 -0.623153 -0.073240 -0.515130 -0.211167 -0.831931 0.153461 0.169062 0.444460 -0.448514 -0.343788 -0.170360 0.317284 0.214707 0.258926 0.252757 0.275271 0.265061 0.226021 0.245531 0.251703 0.274781 0.253701 0.259210 0.225961 0.223170 0.270115 0.229663 0.210955 0.256620 0.329413 0.261126 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O C C C C C C C C C C C C C C C C C C C -0.249768 -0.183578 -0.210812 -0.198890 -0.166212 -0.205882 0.317514 0.073202 0.155651 0.126003 0.095961 -0.049890 -0.059475 -0.039941 -0.096668 0.180462 -0.029959 0.012003 -0.121198 0.153461 0.169062 0.444460 -0.191894 -0.014375 0.090766 0.00000 1.07131938e+00 -3.70311782e+00 1.34413645e+00 2.48039401e+02 1.91886272e+00 1.89808379e+02 1.57829453e+01 -4.21076958e+00 1.61846925e+02 -11.5905 -5.4035 -0.0010 -0.0007 -0.0005 13.7758 39.6066 45.7461 64.4625 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.5769 45.5898 64.4242 84.2885 97.5659 133.6419 146.2826 153.8979 177.5919 194.6844 215.7171 249.9845 261.1544 277.8709 281.7063 317.6937 326.0646 341.5315 354.8874 382.2609 393.7736 416.6129 435.9321 461.8694 482.1395 505.8504 517.8478 557.5487 569.8161 593.7767 610.3763 639.2239 654.1457 666.0180 675.6831 695.7650 720.2792 721.6254 736.3952 742.7412 760.7501 805.9631 818.6990 823.2443 831.5830 837.8590 841.4097 853.0289 856.8916 865.5678 883.1810 903.1417 914.3914 937.5685 952.3410 958.1410 964.3492 975.7666 982.9693 992.7717 1001.1493 1013.8595 1022.4505 1035.2705 1044.5381 1051.3924 1063.1132 1078.6368 1099.6856 1105.4958 1121.5192 1133.5892 1135.6449 1162.0808 1167.0135 1172.2584 1189.2068 1190.2734 1196.0258 1211.1908 1222.0518 1233.9755 1238.2621 1240.3422 1270.9966 1277.1502 1288.9621 1294.7792 1301.3265 1302.8941 1317.4235 1319.6671 1329.0057 1339.1120 1343.9058 1351.9905 1383.8250 1390.8774 1413.4885 1459.6386 1466.0714 1474.0007 1476.7066 1477.5598 1486.7165 1494.8157 1575.3583 1704.3798 1720.9953 2956.4591 2983.7317 2988.4600 2994.4403 2995.4587 3020.1050 3021.8211 3040.6327 3056.1350 3072.4423 3075.2318 3086.3994 3086.9325 3088.3430 3088.5034 3090.6392 3111.0588 3211.6631 3264.4385 3271.7491 3.9837 7.7280 6.0106 7.3766 8.4986 9.3177 6.5004 5.4472 4.9315 2.6545 1.3586 3.5993 4.3345 4.1308 5.9451 4.3358 3.5968 4.7108 3.1177 2.8107 3.1241 2.8906 3.7475 3.3372 4.0152 4.3337 3.9870 5.2976 3.9199 4.0879 3.5298 5.6559 5.2139 3.5435 5.7784 6.7431 2.6454 1.6109 4.7756 5.5916 5.0138 4.4880 3.2453 3.8075 2.9863 1.9828 2.3485 1.9108 2.6384 3.6687 2.6197 2.5726 2.5892 2.8760 1.6831 3.0987 2.4155 3.2841 2.4009 2.4698 2.4271 2.6275 2.3900 1.8260 2.4214 2.1363 2.0816 2.6847 2.3960 1.8767 2.8029 2.3213 2.0617 1.4347 1.6856 1.7108 1.8578 1.4807 1.9818 1.3451 1.8336 1.8492 1.7166 1.7050 1.6655 1.6456 1.4197 1.4466 1.5090 1.5341 1.4042 1.3633 1.7090 1.3842 1.3636 1.3828 1.2619 1.2303 2.3850 1.0877 1.0754 1.5739 1.2147 1.7058 1.0715 1.0621 5.8844 12.6175 12.4373 1.0817 1.0795 1.0401 1.0653 1.0804 1.0603 1.0602 1.0614 1.1016 1.0874 1.0984 1.0988 1.0983 1.1008 1.0936 1.0980 1.1042 1.0939 1.0997 1.1076 0.0037 0.0095 0.0147 0.0309 0.0477 0.0980 0.0820 0.0760 0.0916 0.0593 0.0372 0.1325 0.1742 0.1879 0.2780 0.2578 0.2253 0.3237 0.2314 0.2420 0.2854 0.2956 0.4196 0.4194 0.5499 0.6534 0.6299 0.9703 0.7499 0.8492 0.7748 1.3616 1.3145 0.9261 1.5543 1.9232 0.8086 0.4943 1.5258 1.8174 1.7096 1.7176 1.2816 1.5204 1.2167 0.8201 0.9796 0.8192 1.1414 1.6194 1.2039 1.2363 1.2755 1.4895 0.8994 1.6760 1.3235 1.8423 1.3668 1.4342 1.4333 1.5913 1.4721 1.1531 1.5566 1.3914 1.3861 1.8404 1.7072 1.3513 2.0772 1.7575 1.5666 1.1415 1.3526 1.3851 1.5480 1.2360 1.6703 1.1626 1.6133 1.6590 1.5508 1.5454 1.5852 1.5815 1.3897 1.4289 1.5056 1.5344 1.4359 1.3989 1.7785 1.4625 1.4510 1.4892 1.4237 1.4023 2.8076 1.3654 1.3618 2.0148 1.5606 2.1942 1.3954 1.3982 8.6042 21.5951 21.7038 5.5706 5.6620 5.4727 5.6282 5.7115 5.6981 5.7040 5.7818 6.0618 6.0481 6.1200 6.1670 6.1665 6.1860 6.1464 6.1794 6.2965 6.6477 6.9048 6.9853 0.5710 1.3629 2.4697 0.0782 0.3399 3.0172 0.4103 3.3984 2.3212 0.6749 0.1990 3.4551 2.1964 3.4439 3.5516 2.4313 0.9932 2.7373 1.0363 4.2326 3.8480 1.2801 2.1641 2.3016 2.0309 0.6067 0.5403 1.7128 2.8615 11.7172 2.0694 6.4552 1.5044 14.6744 6.3156 7.6488 22.2314 30.5475 9.6166 4.9920 0.5719 10.2447 17.5994 69.5131 14.9973 35.5298 10.2663 14.2280 18.2021 56.0532 29.8278 8.8305 19.1339 11.8176 4.7440 5.4962 6.7755 144.2175 21.5461 42.0391 54.9175 32.4487 35.9599 25.2133 11.7309 8.5631 8.4785 33.3790 17.6532 26.2161 3.8756 51.7072 44.3906 9.0350 8.7058 1.8649 6.1729 2.0344 6.6471 4.6456 4.9357 3.3821 24.0785 33.3577 2.9000 10.5768 13.8272 3.7404 1.4829 1.9565 4.8695 3.0529 17.3017 2.4767 0.5469 3.5523 10.0051 18.6854 1.5138 9.4759 4.0027 25.5083 17.0983 9.9432 4.9721 3.1501 1.7603 259.3674 272.1876 15.2627 5.2141 9.1139 8.6031 57.4676 9.7638 25.9648 14.1989 20.1428 12.8192 22.4027 17.0802 29.0401 37.1542 15.0913 33.1931 12.8825 1.6863 10.8337 13.1573 8 8 8 8 8 8 6 6 6 6 6 6 6 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