Gaussian 09 GINC-KIMIK2021 CBGUSER 000222640 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 311.6544999999998 0 1 AuxInfo=1/0/N:12,13,11,10,21,22,19,20,14,15,8,17,9,7,23,18,6,16,5,1,3,2,4/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,15.3,16.3,18.3,21.1/rA:48ClOO1OCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s6;s7;s9s10;s5;s5;s9;s2s14;s2s3;s4s16;s4;s18;s18;s19;s20;s1s21s22;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18505.inp" -scrdir="/scratch/" chk=000222640.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222640 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 35 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 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (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 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 15 16 16 17 18 6 7 12 13 8 9 24 8 10 25 26 27 11 14 28 11 29 30 31 32 33 34 35 36 37 38 15 39 40 41 42 17 43 44 19 20 21 45 22 46 23 47 23 48 1.7247 1.4676 1.3662 1.2069 1.4354 1.3903 1.5775 1.5758 1.5208 1.5316 1.5569 1.5441 1.0932 1.5578 1.5349 1.0931 1.0918 1.0937 1.5569 1.5405 1.1172 1.549 1.1058 1.105 1.1034 1.1078 1.0949 1.0964 1.0959 1.0952 1.0953 1.0952 1.5226 1.1092 1.1102 1.1047 1.1034 1.5258 1.114 1.1056 1.3979 1.4097 1.3983 1.0919 1.3914 1.0886 1.3959 1.0912 1.4015 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 6 6 6 7 7 12 5 5 5 8 8 9 5 5 5 8 8 10 6 6 6 7 7 26 6 6 6 11 11 14 7 7 7 11 11 29 9 9 9 10 10 31 5 5 5 33 33 34 5 5 5 36 36 37 9 9 9 15 15 39 2 2 2 14 14 41 2 2 3 4 4 4 16 16 43 4 4 19 18 18 21 18 18 22 19 19 23 20 20 23 1 1 21 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 18 7 12 13 12 13 13 8 9 24 9 24 24 8 10 25 10 25 25 7 26 27 26 27 27 11 14 28 14 28 28 11 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 39 40 39 40 40 14 41 42 41 42 42 3 17 17 16 43 44 43 44 44 19 20 20 21 45 45 22 46 46 23 47 47 23 48 48 21 22 22 118.2471 119.0708 84.9486 118.7949 112.1098 118.5029 112.3581 108.5924 88.2028 110.4791 116.1429 109.2341 117.0751 113.1854 88.233 110.7084 116.519 108.4775 117.3015 113.0729 86.2561 116.5903 114.4547 116.4833 114.5674 107.612 111.0724 109.8378 107.8487 111.2401 108.5273 108.1992 112.054 109.4556 109.7589 109.1528 110.3272 105.9002 115.0399 109.1942 109.1027 109.3428 108.0018 105.7493 113.14 110.8192 111.0006 106.8434 107.1826 107.5833 111.1124 111.0583 112.5578 107.6116 107.1406 107.1087 111.8278 110.0208 110.3053 109.3975 109.9765 105.0947 108.8476 100.855 108.714 113.5051 113.1451 110.9546 123.3844 108.1503 128.3935 110.9221 101.3407 111.7908 111.4515 110.6801 110.3438 125.7939 111.7548 122.4393 118.4409 121.6478 119.8641 118.6066 119.7477 121.6453 119.3029 120.1302 120.5657 119.0715 120.534 120.3944 119.0655 118.7994 122.1348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 18 18 18 17 17 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 6 7 7 7 13 13 13 6 6 6 7 7 7 12 12 12 5 5 5 9 9 9 24 24 24 5 5 5 8 8 8 24 24 24 5 5 5 10 10 10 25 25 25 5 5 5 8 8 8 25 25 25 6 6 6 14 14 14 28 28 28 6 6 6 11 11 11 28 28 28 7 7 7 29 29 29 30 30 30 9 9 9 39 39 39 40 40 40 2 2 2 3 3 3 4 4 20 20 4 4 19 19 18 18 45 45 18 18 46 46 19 19 47 47 20 20 48 48 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 15 15 15 16 16 17 17 17 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 14 41 42 3 17 16 43 44 19 20 8 9 24 8 9 24 8 9 24 8 10 25 8 10 25 8 10 25 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 7 26 27 7 26 27 7 26 27 11 14 28 11 14 28 11 14 28 6 26 27 6 26 27 6 26 27 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 15 39 40 15 39 40 15 39 40 9 31 32 9 31 32 9 31 32 2 41 42 2 41 42 2 41 42 4 43 44 4 43 44 21 45 21 45 22 46 22 46 23 47 23 47 23 48 23 48 1 22 1 22 1 21 1 21 80.6232 -159.736 -43.029 3.8238 -179.0283 82.6 -158.9756 -41.4566 -17.4514 163.793 -26.0044 83.8791 -145.4684 -145.877 -35.9936 94.659 86.0989 -164.0176 -33.3651 25.9888 -83.1175 145.8205 146.1377 37.0314 -94.0306 -85.863 165.0307 33.9688 51.0171 170.9921 -69.5253 -49.5936 70.3815 -170.136 -179.3377 -59.3627 60.1199 73.4481 -166.8023 -46.7166 167.1368 -73.1136 46.9721 -59.803 59.9467 -179.9677 26.2789 144.1184 -89.059 -84.8081 33.0314 159.8541 144.9019 -97.2586 29.5641 -59.1585 177.3549 59.6458 36.2841 -87.2024 155.0885 168.6495 45.163 -72.5462 -26.3086 -144.249 88.9206 84.9576 -32.9828 -159.8133 -145.4378 96.6218 -30.2087 58.1028 179.3369 -64.8383 -37.1509 84.0831 -160.0921 -169.0635 -47.8294 67.9953 20.1611 143.5092 -101.3577 142.8411 -93.8107 21.3224 -98.2344 25.1138 140.2469 -171.0466 -49.262 66.2283 65.5651 -172.6502 -57.1599 -53.5557 68.229 -176.2808 -19.765 -143.0342 102.3492 -141.1734 95.5575 -19.0591 102.8542 -20.4149 -135.0315 169.4138 57.9778 -69.6144 47.2712 -64.1647 168.243 -67.6741 -179.1101 53.2976 107.1756 -4.936 -128.1367 -75.863 172.0254 48.8246 -179.1563 -1.6568 -0.5257 176.9738 179.0942 -0.6816 0.2901 -179.4857 0.172 179.7745 -177.3734 2.229 0.2936 -179.8744 -179.935 -0.103 -179.7933 0.4129 0.606 -179.1878 179.555 -0.6507 -0.2772 179.5171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 18528 NPrTT= 92363 LenC2= 14786 LenP2D= 45398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.99D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00222 0.00332 0.00375 0.00416 0.00486 0.00621 0.00831 0.00990 0.01854 0.01968 0.02029 0.02051 0.02086 0.02110 0.02117 0.02125 0.02130 0.02139 0.02155 0.02159 0.02655 0.02716 0.02847 0.02923 0.03234 0.03502 0.03603 0.03735 0.03845 0.03950 0.04427 0.04587 0.04730 0.04821 0.04856 0.05041 0.05135 0.05336 0.05337 0.05361 0.05523 0.05590 0.05712 0.05890 0.06253 0.06757 0.07146 0.07282 0.07505 0.07977 0.08180 0.08231 0.08684 0.08863 0.09430 0.10144 0.10949 0.11658 0.11787 0.12028 0.12255 0.13783 0.14274 0.14408 0.15737 0.15908 0.15974 0.15999 0.16001 0.16003 0.16009 0.16031 0.16047 0.16201 0.18747 0.19953 0.20483 0.21977 0.22013 0.22222 0.22778 0.23267 0.23540 0.23811 0.24163 0.24702 0.25005 0.25358 0.25523 0.25930 0.26219 0.26904 0.27769 0.28109 0.28845 0.29362 0.29707 0.30020 0.30316 0.30484 0.31867 0.32272 0.32658 0.32693 0.32848 0.33053 0.33079 0.33183 0.33211 0.33325 0.33378 0.34100 0.34154 0.34204 0.34214 0.34268 0.34368 0.34409 0.34451 0.34464 0.34515 0.34679 0.34714 0.34925 0.35330 0.36085 0.36793 0.41230 0.41871 0.43660 0.45233 0.45977 0.46426 0.49048 0.50309 0.56018 0.94061 RFO step: Lambda=-2.42717052D-08. 1 2 0.00064673 0.00000023 0.00000011 0.00000004 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 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2.09029 2.97000 2.92213 2.08799 2.08500 2.08157 2.96918 2.93434 2.09879 2.95927 2.09293 2.09140 2.09149 2.09256 2.08443 2.09238 2.09293 2.09242 2.09217 2.08611 2.89820 2.09223 2.09239 2.08325 2.08529 2.89725 2.07822 2.08953 2.67483 2.67661 2.67342 2.06685 2.66239 2.06697 2.65675 2.06698 2.66497 2.06661 2.03481 2.07559 1.48605 2.08046 1.94979 2.07594 1.95439 1.89128 1.53206 1.94053 2.03515 1.91664 2.06208 1.94226 1.53309 1.93227 2.03779 1.90139 2.06678 1.95318 1.50326 2.05221 1.97069 2.04578 1.97545 1.89462 1.92427 1.93074 1.87888 1.94069 1.91072 1.87682 1.94534 1.91031 1.91200 1.89799 1.93899 1.85691 2.00351 1.92643 1.87658 1.91546 1.88733 1.84717 1.98046 1.92429 1.92862 1.87432 1.87817 1.87392 1.92934 1.92844 1.96772 1.87898 1.87808 1.87804 1.95574 1.91307 1.91171 1.89777 1.90781 1.87598 1.92738 1.80738 1.88660 1.95311 1.95333 1.92960 2.16996 1.92549 2.18772 1.95391 1.82602 1.93224 1.91285 1.90630 1.93161 2.17874 1.99777 2.10665 2.08118 2.11664 2.08398 2.09353 2.07809 2.11153 2.08587 2.09439 2.10282 2.07617 2.10254 2.10444 2.08233 2.07800 2.12283 1.52484 -2.66472 -0.61730 0.05882 -3.08678 1.50334 -2.70964 -0.62825 -0.27579 2.87258 -0.46713 1.45997 -2.57150 -2.57184 -0.64474 1.60697 1.48317 -2.87292 -0.62120 0.46754 -1.44276 2.57855 2.57648 0.66619 -1.59569 -1.47810 2.89479 0.63291 0.90655 3.00969 -1.20470 -0.86384 1.23930 -2.97509 -3.12156 -1.01843 1.05036 1.28593 -2.91912 -0.81693 2.91924 -1.28581 0.81638 -1.04017 1.03796 3.14015 0.47133 2.54485 -1.51078 -1.47894 0.59458 2.82214 2.55143 -1.65824 0.56932 -1.06355 3.06578 1.01974 0.60289 -1.55097 2.68618 2.91943 0.76557 -1.28046 -0.47143 -2.55097 1.50601 1.46894 -0.61059 -2.83680 -2.55643 1.64722 -0.57899 1.05326 -3.12966 -1.09988 -0.60479 1.49547 -2.75794 -2.92380 -0.82353 1.20624 0.41921 2.59480 -1.68139 2.56726 -1.54033 0.46666 -1.64464 0.53095 2.53794 -3.04215 -0.93357 1.12069 1.09670 -3.07791 -1.02364 -0.99484 1.11374 -3.11518 -0.42000 -2.60135 1.67466 -2.52750 1.57434 -0.43284 1.71770 -0.46365 -2.47083 3.11164 1.10810 -1.06890 0.99423 -1.00932 3.09687 -1.04896 -3.05251 1.05368 1.63975 -0.37823 -2.49708 -1.50590 2.75931 0.64046 3.13192 -0.06663 -0.01685 3.06779 -3.13752 -0.00455 0.01055 -3.13967 0.00941 3.13586 -3.07630 0.05014 0.00317 3.13703 -3.12963 0.00423 3.13792 0.00432 0.01155 -3.12205 3.13891 -0.01066 0.00506 3.13868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.002403 0.000647 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.957286e-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 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 15 16 16 17 18 6 7 12 13 8 9 24 8 10 25 26 27 11 14 28 11 29 30 31 32 33 34 35 36 37 38 15 39 40 41 42 17 43 44 19 20 21 45 22 46 23 47 23 48 1.8268 1.5018 1.3849 1.2551 1.4709 1.4136 1.5871 1.5868 1.5399 1.5463 1.573 1.5523 1.1061 1.5716 1.5463 1.1049 1.1033 1.1015 1.5713 1.5528 1.1106 1.566 1.1075 1.1067 1.1068 1.1073 1.103 1.1072 1.1075 1.1073 1.1071 1.1039 1.5337 1.1072 1.1072 1.1024 1.1035 1.5331 1.0998 1.1057 1.4154 1.4164 1.4147 1.0937 1.4089 1.0938 1.4059 1.0938 1.4102 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 17 6 6 6 7 7 12 5 5 5 8 8 9 5 5 5 8 8 10 6 6 6 7 7 26 6 6 6 11 11 14 7 7 7 11 11 29 9 9 9 10 10 31 5 5 5 33 33 34 5 5 5 36 36 37 9 9 9 15 15 39 2 2 2 14 14 41 2 2 3 4 4 4 16 16 43 4 4 19 18 18 21 18 18 22 19 19 23 20 20 23 1 1 21 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 18 7 12 13 12 13 13 8 9 24 9 24 24 8 10 25 10 25 25 7 26 27 26 27 27 11 14 28 14 28 28 11 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 39 40 39 40 40 14 41 42 41 42 42 3 17 17 16 43 44 43 44 44 19 20 20 21 45 45 22 46 46 23 47 47 23 48 48 21 22 22 116.5852 118.9218 85.1444 119.2003 111.7118 118.9426 111.9801 108.364 87.7822 111.1853 116.6044 109.815 118.1484 111.2826 87.8417 110.7208 116.76 108.9313 118.4213 111.9023 86.1292 117.5782 112.9152 117.2078 113.1893 108.5583 110.2547 110.6199 107.6538 111.1951 109.4723 107.5346 111.4639 109.4479 109.55 108.7464 111.0922 106.3974 114.7907 110.3706 107.5249 109.7436 108.1384 105.8404 113.4683 110.2523 110.5059 107.3932 107.6114 107.3663 110.5432 110.4917 112.7411 107.6564 107.6066 107.6046 112.0542 109.61 109.532 108.7354 109.3085 107.4889 110.4303 103.5533 108.096 111.9068 111.9161 110.5581 124.3265 110.3222 125.3508 111.9415 104.6237 110.7106 109.6005 109.2268 110.674 124.8345 114.4628 120.7015 119.2434 121.2768 119.4 119.9513 119.0675 120.9793 119.5108 119.9999 120.4836 118.9542 120.4661 120.5782 119.3071 119.0601 121.6313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 18 18 18 17 17 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 6 7 7 7 13 13 13 6 6 6 7 7 7 12 12 12 5 5 5 9 9 9 24 24 24 5 5 5 8 8 8 24 24 24 5 5 5 10 10 10 25 25 25 5 5 5 8 8 8 25 25 25 6 6 6 14 14 14 28 28 28 6 6 6 11 11 11 28 28 28 7 7 7 29 29 29 30 30 30 9 9 9 39 39 39 40 40 40 2 2 2 3 3 3 4 4 20 20 4 4 19 19 18 18 45 45 18 18 46 46 19 19 47 47 20 20 48 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 15 15 15 16 16 17 17 17 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 14 41 42 3 17 16 43 44 19 20 8 9 24 8 9 24 8 9 24 8 10 25 8 10 25 8 10 25 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 7 26 27 7 26 27 7 26 27 11 14 28 11 14 28 11 14 28 6 26 27 6 26 27 6 26 27 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 15 39 40 15 39 40 15 39 40 9 31 32 9 31 32 9 31 32 2 41 42 2 41 42 2 41 42 4 43 44 4 43 44 21 45 21 45 22 46 22 46 23 47 23 47 23 48 23 48 1 22 1 22 1 21 1 87.3042 -152.7393 -35.4306 3.3748 -176.8594 86.1736 -155.2145 -35.9575 -15.8381 164.5559 -26.762 83.653 -147.3339 -147.3529 -36.9379 92.0752 84.9838 -164.6012 -35.5881 26.786 -82.6565 147.7444 147.6181 38.1755 -91.4236 -84.6883 165.8691 36.27 51.9153 172.416 -69.0509 -49.5198 70.9808 -170.4861 -178.8823 -58.3817 60.1514 73.6869 -167.2459 -46.799 167.2683 -73.6644 46.7825 -59.5862 59.4811 179.928 27.0028 145.7972 -86.5681 -84.7413 34.0531 161.6878 146.183 -95.0226 32.6121 -60.9377 175.654 58.4241 34.5445 -88.8638 153.9063 167.2713 43.863 -73.3669 -27.008 -146.149 86.2939 84.1774 -34.9637 -162.5207 -146.4754 94.3835 -33.1735 60.3251 -179.3399 -63.0394 -34.6763 85.6587 -158.0408 -167.5361 -47.2012 69.0993 24.0026 148.6429 -96.3587 147.0757 -88.284 26.7143 -94.2486 30.3917 145.39 -174.3036 -53.4908 64.2125 62.8332 -176.3541 -58.6507 -57.0003 63.8124 -178.4843 -24.0367 -149.0063 95.9854 -144.7834 90.247 -24.7612 98.4457 -26.5239 -141.5321 178.3196 63.5268 -61.2065 57.002 -57.7908 177.4759 -60.0681 -174.8609 60.4058 93.9745 -21.644 -143.0499 -86.2627 158.1188 36.7129 179.4468 -3.8202 -0.9703 175.7627 -179.7676 -0.2621 0.6085 -179.886 0.5413 179.6727 -176.2538 2.8776 0.1816 179.7374 -179.3143 0.2415 179.7919 0.2495 0.6648 -178.8776 179.8429 -0.6135 0.2877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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11.034844 5.996396 5.775448 8.214322 2.577847 2.829537 1.546305 2.537323 2.642909 0.000000 10.310501 4.464343 4.429302 6.879967 3.061305 2.562671 2.572094 2.771893 1.571294 1.566028 0.000000 13.018611 6.755271 7.511795 9.289129 1.539906 2.697233 2.693373 3.608718 3.032823 3.022045 3.404161 0.000000 12.407559 7.591910 8.174412 9.430614 1.546342 2.593464 2.597288 2.922780 3.945560 3.940663 4.560240 2.502579 0.000000 9.186466 2.493074 3.402098 4.789891 3.966682 2.553122 4.135745 3.338577 1.552802 3.918309 2.577679 4.516885 5.122744 0.000000 9.425726 1.501758 2.782540 4.530336 5.143429 3.924095 5.256141 4.697805 2.559649 4.639094 3.088319 5.359652 6.436570 1.533681 0.000000 7.443852 1.384901 1.255094 2.489791 7.118055 5.703678 6.930392 6.030920 4.623151 6.350995 4.889838 7.621751 8.294295 3.238993 2.456574 0.000000 6.942424 2.396476 2.480369 1.470876 8.438448 6.951823 8.318313 7.287714 5.991540 7.839312 6.392102 8.982070 9.508976 4.507061 3.798855 1.533095 0.000000 4.625555 4.291251 3.581035 1.413647 9.029024 7.483854 8.713957 7.413473 6.950838 8.525072 7.331065 9.925911 9.861229 5.512363 5.425998 3.279795 2.484560 0.000000 4.117956 4.658366 3.204748 2.507548 9.143855 7.682046 8.597916 7.404219 7.071714 8.257965 7.144296 10.050140 10.076200 5.768202 5.606302 3.392524 2.955465 1.415446 0.000000 4.109106 5.433026 4.927217 2.379674 9.709195 8.152400 9.446057 8.029234 7.840468 9.450832 8.348986 10.714430 10.362125 6.422827 6.547712 4.584512 3.724470 1.416389 2.461063 0.000000 2.797859 6.019031 4.390061 3.771774 9.943041 8.533050 9.252483 8.032339 8.073414 8.985611 8.039211 10.965254 10.788669 6.874795 6.860521 4.755074 4.359960 2.441586 1.414705 2.829842 0.000000 2.797968 6.632661 5.765825 3.688551 10.457646 8.951596 10.038147 8.604845 8.747792 10.085792 9.119868 11.569364 11.048381 7.426468 7.643750 5.664517 4.913296 2.446158 2.842502 1.408881 2.458610 0.000000 1.826811 6.862231 5.526395 4.208285 10.558027 9.117297 9.939868 8.598811 8.840525 9.861383 8.967636 11.675851 11.243614 7.611770 7.762875 5.714747 5.146552 2.798745 2.436658 2.428447 1.405878 1.410220 0.000000 10.424382 5.036504 5.910577 6.748588 2.305419 1.106130 3.147424 2.310744 2.208960 3.935312 3.526772 3.303265 2.788868 2.695828 4.136566 5.790886 6.870043 7.320686 7.715755 7.852555 8.594389 8.710268 9.043730 0.000000 11.533325 7.579071 7.383311 9.376705 2.305998 3.148892 1.104916 2.311686 3.958298 2.210554 3.535716 3.295676 2.800052 5.215090 6.333641 7.918336 9.299453 9.546163 9.360159 10.225993 9.897868 10.712952 10.551688 4.046475 0.000000 8.775677 5.254375 4.831011 6.515453 3.182328 2.301875 2.296306 1.103322 2.744921 2.719328 2.668191 4.468059 4.026062 3.140397 4.376142 5.342371 6.591546 6.593012 6.453589 7.264490 7.029348 7.773913 7.657377 2.977232 2.970388 0.000000 9.748452 6.481431 6.438159 7.632136 2.667852 2.244319 2.246493 1.101506 3.516606 3.503576 3.873061 4.202100 2.786689 4.146392 5.596453 6.762277 7.900559 7.744608 7.805178 8.181850 8.315598 8.663104 8.721095 2.585099 2.594163 1.790037 0.000000 11.261772 4.131999 5.190317 6.874815 2.781114 2.165351 3.453921 3.462784 1.110647 3.176288 2.205901 2.658561 4.108249 2.164236 2.751391 5.106451 6.431653 7.666073 7.869885 8.576936 8.958043 9.578191 9.737611 2.608581 4.519282 3.812446 4.355409 0.000000 10.678429 6.422749 5.786793 8.406053 3.539224 3.692869 2.181303 2.990992 3.498562 1.107529 2.189493 4.086048 4.755468 4.539761 5.169312 6.552445 8.033060 8.554707 8.114775 9.496085 8.711001 10.003682 9.631386 4.780638 2.470370 2.859142 3.861589 4.157857 0.000000 12.100507 6.626565 6.560442 9.085100 2.833321 3.490075 2.182004 3.472980 3.227168 1.106700 2.219150 2.722968 4.162780 4.632119 5.183298 7.092983 8.604508 9.478796 9.216984 10.447467 9.990009 11.128145 10.906145 4.561523 2.607504 3.800332 4.370839 3.414264 1.772974 0.000000 10.921323 4.488135 4.547854 7.204399 3.799054 3.463731 3.464780 3.861992 2.214621 2.201892 1.106751 3.716006 5.343303 3.069627 3.055991 4.981282 6.502217 7.754692 7.529083 8.879326 8.502335 9.711805 9.528356 4.358672 4.355219 3.758949 4.960273 2.390099 2.732277 2.386113 0.000000 9.302221 4.135915 3.598183 6.211061 3.863460 3.088736 3.102813 2.910552 2.177840 2.181354 1.107324 4.442045 5.258069 2.561587 2.989220 4.258279 5.752705 6.512902 6.194877 7.561570 7.026679 8.250688 7.998835 3.957633 3.974923 2.372056 3.960205 3.034298 2.311022 3.034226 1.766382 0.000000 12.873194 6.231645 6.945671 8.972425 2.222792 2.965727 2.945203 3.879936 2.714910 2.680227 2.814586 1.103013 3.497080 4.198669 4.767386 7.091928 8.504181 9.647363 9.696282 10.555225 10.666058 11.444927 11.484556 3.705145 3.670628 4.526623 4.687985 2.201414 3.741550 2.225495 2.845062 3.917369 0.000000 13.848371 7.811989 8.448260 10.341317 2.185794 3.623284 3.051085 4.250546 4.052045 3.418624 4.162127 1.107235 2.728416 5.570614 6.389127 8.636503 10.026859 10.929041 10.991948 11.713419 11.852864 12.516861 12.572734 4.254340 3.300518 5.143881 4.732981 3.723416 4.355250 2.872142 4.415111 5.187551 1.781226 0.000000 13.445564 6.824063 7.897592 9.378543 2.189239 3.044609 3.621170 4.248778 3.394811 4.027865 4.134919 1.107515 2.747173 4.697708 5.513178 7.834145 9.101468 10.129100 10.396920 10.865259 11.381011 11.802582 12.032147 3.300778 4.257733 5.139031 4.737265 2.777252 5.117593 3.778561 4.386736 5.159726 1.783940 1.784544 0.000000 12.857669 7.667062 8.542440 9.528360 2.195188 2.958231 3.551259 3.683828 4.241869 4.763395 5.140224 2.744694 1.107254 5.294498 6.579521 8.502658 9.634087 10.073673 10.430371 10.523765 11.217472 11.296549 11.617804 2.788861 3.883219 4.761904 3.535711 4.200293 5.672558 4.926965 5.843527 5.887311 3.779661 3.070314 2.522955 0.000000 13.268695 8.544178 9.037255 10.466025 2.194428 3.548021 2.961790 3.682400 4.773008 4.246110 5.146191 2.742980 1.107118 6.071233 7.314401 9.231947 10.498486 10.866387 11.010113 11.388722 11.683090 12.032589 12.166461 3.872914 2.799048 4.759340 3.534303 4.867193 4.980060 4.256498 5.846776 5.895244 3.768737 2.500768 3.093765 1.787555 0.000000 11.745309 7.718284 8.133863 9.203558 2.220256 2.776721 2.781991 2.661283 4.289367 4.284350 4.894942 3.491585 1.103905 5.258658 6.690843 8.290138 9.433558 9.506233 9.721250 9.893972 10.323464 10.478684 10.678293 2.842297 2.858493 3.709335 2.124470 4.682339 4.933222 4.726351 5.818002 5.392874 4.392633 3.757954 3.774200 1.784395 1.784262 0.000000 9.388146 2.701421 4.086739 4.704172 4.205331 2.738888 4.684505 3.754562 2.188826 4.741500 3.534969 4.762468 5.119294 1.107154 2.160734 3.630095 4.623312 5.554143 6.067376 6.295871 7.196986 7.384539 7.771072 2.418731 5.749476 3.735432 4.353481 2.517437 5.453742 5.413182 4.032967 3.625384 4.618848 5.854909 4.706932 5.078264 6.149991 5.222790 0.000000 8.180086 2.735084 2.924308 4.333573 4.308486 2.824835 4.142710 3.079471 2.187874 3.998078 2.801775 5.134882 5.376978 1.107229 2.168208 3.001225 4.238479 4.808587 4.952783 5.690085 5.949439 6.570092 6.670508 3.013608 5.135538 2.564768 3.801729 3.084920 4.392255 4.896168 3.486549 2.377296 4.888863 6.124037 5.450586 5.688439 6.325608 5.303595 1.785650 0.000000 10.445513 2.060715 3.758680 5.242537 5.299918 4.252373 5.666420 5.290855 2.862864 5.039174 3.539051 5.225922 6.582147 2.197525 1.102412 3.272003 4.432772 6.285870 6.566330 7.376682 7.865749 8.548363 8.746475 4.392927 6.758760 5.155716 6.192679 2.602163 5.709598 5.385549 3.285918 3.731782 4.576482 6.255367 5.215951 6.590316 7.425873 6.985932 2.508992 3.099711 0.000000 9.388295 2.121890 2.435733 4.940332 5.368130 4.302066 5.204572 4.824090 2.844969 4.309347 2.763903 5.548423 6.777948 2.198458 1.103483 2.567061 4.050890 5.660778 5.565402 6.894143 6.753433 7.879282 7.801477 4.752162 6.221140 4.369255 5.813330 3.138409 4.664918 4.824777 2.528690 2.491497 4.822023 6.485901 5.884364 7.070407 7.561048 7.043486 3.096356 2.535181 1.813104 0.000000 7.855662 2.436678 3.316179 2.046886 8.731481 7.262577 8.792794 7.807005 6.258951 8.324512 6.818645 9.145618 9.786140 4.771909 3.932558 2.165883 1.099760 3.312063 3.987492 4.353657 5.369548 5.646029 6.046460 7.087358 9.822588 7.226389 8.431124 6.526950 8.634532 9.011458 6.842934 6.325195 8.658112 10.217201 9.143738 9.797546 10.792581 9.787744 4.720171 4.735272 4.309529 4.351619 0.000000 6.668590 3.255701 2.703072 2.129885 9.252609 7.803347 8.999198 8.019906 6.784726 8.404093 6.982730 9.786828 10.379537 5.369082 4.554167 2.165515 1.105715 2.647429 2.721482 3.938234 4.035306 4.939267 4.956101 7.813445 9.943155 7.234915 8.660317 7.253360 8.480634 9.161373 7.020752 6.250986 9.244417 10.801108 9.977000 10.571645 11.336895 10.294875 5.614956 5.029049 5.203016 4.579107 1.814032 0.000000 4.969090 4.165321 2.370013 2.800729 8.781079 7.379878 8.184160 7.135110 6.598708 7.667762 6.509837 9.580979 9.843123 5.362429 5.011133 2.803445 2.689401 2.192534 1.093727 3.457232 2.171815 3.934810 3.423886 7.540140 8.967294 6.163499 7.673345 7.363755 7.494259 8.570423 6.780724 5.541440 9.128083 10.503890 9.977626 10.239368 10.737383 9.583910 5.823664 4.609265 5.973817 4.802561 3.775374 2.318985 0.000000 4.981330 5.565416 5.505620 2.554692 9.828520 8.254392 9.734633 8.284533 8.006953 9.834357 8.702132 10.804146 10.394226 6.558905 6.729230 4.948501 3.998798 2.169768 3.442921 1.093790 3.923416 2.183514 3.429726 7.816153 10.549080 7.633294 8.385868 8.660501 9.990120 10.807390 9.240146 8.017666 10.700446 11.830434 10.846050 10.443166 11.455314 9.936946 6.248151 5.945300 7.451096 7.231222 4.382525 4.394411 4.351160 0.000000 2.928136 6.569655 4.654359 4.676116 10.237955 8.914424 9.400989 8.289130 8.417729 9.035178 8.180128 11.248882 11.136255 7.338584 7.280358 5.250283 5.035402 3.435289 2.178338 3.923554 1.093792 3.447496 2.175555 9.098126 9.977769 7.231817 8.610677 9.332184 8.634804 10.019977 8.604239 7.114080 10.904248 12.080562 11.754462 11.653356 11.968047 10.679194 7.794944 6.388910 8.311583 7.013433 6.085214 4.578434 2.498976 5.017160 0.000000 2.928157 7.545350 6.812383 4.557093 11.118636 9.623380 10.743301 9.261032 9.543614 10.906258 9.993439 12.282329 11.589938 8.241834 8.554224 6.659397 5.866553 3.440903 3.936075 2.177913 3.447347 1.093596 2.180312 9.301595 11.381192 8.483981 9.209311 10.372116 10.841858 11.963465 10.636607 9.155418 12.230118 13.222310 12.477720 11.799539 12.577865 10.956177 8.106762 7.394433 9.432816 8.854350 6.510866 5.938903 5.028232 2.526378 4.347423 0.000000 0.3735494 0.0810264 0.0729307 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= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 92363 LenC2= 14806 LenP2D= 45309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.61D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 264 264 264 265 265 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1422.85419245428 -1422.90258696757 -0.048394513284 -1423.19931523108 -0.296728263518 -1421.83993034088 1.359384890200 -1423.17422355644 -1.334293215560 -1423.34109418692 -0.166870630477 -1423.34214742449 -0.001053237574 -1423.34267647762 -0.000529053130 -1423.34272232534 -0.000045847712 -1423.34279429524 -0.000071969906 -1423.34279333030 0.000000964945 -1423.34279538101 -0.000002050717 -1423.34279558954 -0.000000208525 -1423.34279570023 -0.000000110691 -1423.34279570455 -0.000000004322 -1423.34279570504 -0.000000000488 -1423.34279570516 -0.000000000119 -1423.34279570512 0.000000000040 -1423.34279571 18 1.418378937313e+03 -7.326269237442e+03 2.490387225393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11820174e+00 -4.85698482e-01 -9.86989127e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 17 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 1 1 1 1 1 -0.026346253 0.026728372 0.030228230 -0.002960481 -0.018751931 -0.006806407 0.002937491 0.069116229 0.020932988 0.000376244 -0.007201628 0.005191394 -0.001150603 0.000343475 0.001734019 0.003490337 0.001235364 -0.001309955 0.000183133 0.000805006 0.001095619 -0.002488835 0.001717281 0.001761768 -0.000050516 -0.008425035 0.000848235 0.007379260 0.006957756 -0.000394207 -0.004281210 0.003663523 -0.004302264 0.000468576 0.001049697 -0.004718664 -0.002343507 0.001409820 0.003129196 0.001752108 -0.000709742 0.004999669 0.001912707 -0.002918916 -0.003918195 -0.009278634 -0.056459937 -0.026003876 0.000914965 -0.012925498 -0.010908723 -0.000604288 -0.012840778 0.006840089 0.003035096 0.004457659 -0.009405199 0.000555411 0.001686132 0.000505204 -0.001399427 0.005464154 -0.001238964 -0.003464585 -0.003962183 0.006218801 0.013377655 -0.012864198 -0.015166401 -0.003462400 -0.007940185 -0.000445734 0.005435546 0.005304038 0.002284269 -0.006529379 0.004708408 -0.000935446 0.002525383 -0.002447094 0.004695045 -0.003337323 0.000736388 0.003300297 -0.000427554 0.001022223 0.000679299 0.001963810 0.000425098 0.000186823 -0.000785994 0.001330423 -0.002462493 -0.000676470 -0.002132319 0.000270532 -0.001668729 0.001891949 -0.004824018 0.006724939 0.001990599 0.001284710 0.000858848 -0.007381626 -0.000547419 0.000473273 -0.007568984 -0.001712634 0.007087221 0.002914224 -0.000012467 -0.003288260 0.001256401 0.005319471 0.001361483 -0.001123356 -0.004116740 0.001697448 0.001200642 -0.002801439 0.006087986 0.003935395 0.002284824 0.002275484 0.001234663 0.000410294 0.003108113 0.012510312 -0.003743456 -0.000612743 0.001949022 -0.000262651 0.000460807 -0.000150579 0.000547679 0.000750543 -0.002835970 -0.000744340 -0.000535982 0.001870547 0.000217614 -0.001500695 -0.000274840 0.001815624 0.069116229 0.010037522 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1423.36018889891 -1423.36020941890 -0.000020519984 -1423.36020927571 0.000000143187 -1423.36020949802 -0.000000222313 -1423.36020954049 -0.000000042467 -1423.36020954761 -0.000000007114 -1423.36020954808 -0.000000000478 -1423.36020954808 0.000000000008 -1423.36020954811 -0.000000000037 -1423.36020955 9 1.417219581311e+03 -7.283826620040e+03 2.469853648067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 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 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 -100.697463 -18.821595 -18.807158 -18.778023 -10.043581 -9.979202 -9.974672 -9.962139 -9.961204 -9.922277 -9.921616 -9.916815 -9.915507 -9.906736 -9.905134 -9.901620 -9.897422 -9.895618 -9.893227 -9.890324 -9.885831 -9.879335 -9.879084 -9.176482 -7.002231 -6.988466 -6.988249 -1.024028 -0.978990 -0.945812 -0.806383 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1.256386 1.281184 1.294979 1.308648 1.314091 1.324414 1.345827 1.388378 1.407638 1.456254 1.491544 1.588351 1.661155 1.733690 1.785320 5.880243 5.911070 5.914875 8.803661 22.248732 22.372406 22.448646 22.499425 22.533235 22.555725 22.561568 22.577663 22.598186 22.611435 22.642629 22.659264 22.663311 22.671006 22.679116 22.699697 22.708859 22.727394 22.764219 41.497769 41.514860 41.545895 217.704519 137.016914 29.115581 29.116329 29.117043 15.956859 15.957099 15.957242 15.956721 15.958399 15.955254 15.955044 15.954756 15.954569 15.958720 15.959557 15.956348 15.957818 15.958556 15.958125 15.957881 15.957141 15.955960 15.956184 21.398077 20.479100 20.497580 20.497471 2.478694 2.547986 2.822611 1.876340 1.272676 2.290352 1.501687 1.698781 1.604727 1.516888 1.796177 1.378264 1.809441 1.358340 1.600441 1.478223 1.385558 1.726716 1.338220 1.602228 1.366947 1.460853 1.326689 1.378580 1.217525 1.511870 1.261143 1.461603 1.349589 1.327179 1.683615 1.211368 1.324468 1.223984 1.297726 1.359010 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0.12680 0.07998 0.08662 1.17432 0.81416 0.72315 0.65092 0.88569 0.85622 0.90193 0.22893 0.15761 0.16973 1.17435 0.81406 0.72059 0.58735 0.85905 0.86429 0.88188 0.01375 0.00164 0.04974 1.17430 0.81418 0.72113 0.64883 0.88707 0.89403 0.87032 0.14128 0.18385 0.11148 1.17430 0.81421 0.71960 0.65577 0.89510 0.85286 0.90306 0.20164 0.09291 0.22040 1.17424 0.81424 0.72304 0.72810 0.90301 0.91312 0.89662 0.22251 0.24616 0.18962 1.17425 0.81423 0.72319 0.72781 0.90712 0.90853 0.89115 0.22159 0.22531 0.19427 1.17428 0.81413 0.72452 0.64514 0.87951 0.92822 0.86014 0.11412 0.24940 0.09339 1.17444 0.81408 0.74697 0.64896 0.67744 0.95824 0.93854 0.04827 0.19955 0.13403 1.17465 0.81399 0.81244 0.22125 0.87034 0.83773 0.72826 0.03981 0.05127 0.16330 1.17435 0.81411 0.74377 0.68244 0.89986 0.96702 0.74348 0.11891 0.21100 0.07013 1.17447 0.81406 0.77731 0.29967 0.80428 0.88529 0.83952 0.12833 -0.05201 -0.01838 1.17433 0.81414 0.75074 0.52600 0.83822 0.89569 0.90079 0.20084 0.03094 0.19034 1.17435 0.81413 0.75176 0.54294 0.81372 0.94385 0.86724 0.18089 0.17842 0.08897 1.17439 0.81408 0.75280 0.53500 0.80608 0.94872 0.85883 0.14361 0.16614 0.01126 1.17439 0.81413 0.75478 0.51226 0.81917 0.89717 0.89768 0.19708 -0.05870 0.17613 1.17448 0.81403 0.74836 0.64506 0.82570 0.88271 0.83001 0.17024 -0.02451 0.04995 0.51974 0.24812 0.52014 0.24451 0.51697 0.25909 0.51599 0.25650 0.51850 0.27673 0.51464 0.27421 0.51651 0.28185 0.51661 0.27210 0.51535 0.25077 0.51529 0.25054 0.50975 0.27524 0.50967 0.27871 0.51058 0.28011 0.51071 0.27879 0.51403 0.25808 0.51285 0.26636 0.51213 0.24201 0.51542 0.25820 0.51229 0.23295 0.51011 0.23147 0.50865 0.26477 0.50808 0.20608 0.51057 0.23191 0.51139 0.23445 0.51157 0.23214 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 Cl 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 H H H H H -0.067771 -0.239678 -0.242492 -0.263822 0.412521 -0.273779 -0.194588 -0.562664 0.033312 -0.446479 -0.529857 -0.810658 -0.787440 -0.482854 -0.340525 0.286962 -0.425077 0.347451 -0.322036 -0.356261 -0.210907 -0.184086 -0.116032 0.232140 0.235344 0.223938 0.227501 0.204772 0.211153 0.201632 0.211289 0.233881 0.234173 0.215010 0.211616 0.209308 0.210503 0.227893 0.220794 0.245863 0.226380 0.254757 0.258427 0.226582 0.285841 0.257513 0.254156 0.256291 0.00000 1.16263949e+00 -5.88095454e-01 -1.00764125e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9551 -1.4948 -2.5612 4.1865 -148.6579 -146.0934 -142.7971 5.6706 6.7563 -3.0778 -2.8085 -0.2439 3.0524 5.6706 6.7563 -3.0778 36.7623 -15.6466 -117.6569 -21.3972 -43.6894 -78.5527 -11.0350 -32.2161 -26.0838 27.9182 -15874.4257 -1325.3048 -2740.9023 561.4039 1163.5229 281.2448 -361.9850 990.8267 -382.9369 -2758.8270 -3054.4821 -696.6181 -256.0987 307.3236 215.3602 0 -1423.3602095 3.226E-9 1.301E-5 -2.0880169,-0.1813699,2.2693869,4.2159702,5.0231397,-2.2882897 C01 [X(C19H25Cl1O3)] 1.1626395 -0.5880955 -1.0076413 @ -0.000000282 -0.000000707 0.000008564 -0.000038786 -0.000006517 0.000021141 -0.000004650 0.000026752 0.000012858 -0.000004165 -0.000006032 -0.000015385 0.000010046 -0.000005628 -0.000018002 -0.000001604 0.000005260 0.000026698 -0.000020209 0.000022705 0.000002540 0.000005092 -0.000007977 -0.000018272 -0.000013767 0.000014340 -0.000025031 -0.000006318 -0.000017526 -0.000017999 0.000027536 -0.000021768 0.000019963 0.000002483 0.000011889 0.000006368 0.000007368 0.000012524 -0.000001333 0.000012463 0.000006112 -0.000014165 0.000015457 -0.000003445 0.000003825 0.000048880 -0.000023611 -0.000045531 -0.000025432 -0.000036258 0.000028499 0.000001817 -0.000014685 0.000015853 -0.000001381 0.000022581 0.000003889 -0.000006473 -0.000000397 0.000017151 0.000010149 -0.000019387 -0.000013891 0.000017374 -0.000018817 -0.000016251 -0.000014793 0.000017434 0.000021066 -0.000000307 -0.000001905 -0.000003614 0.000004742 -0.000001311 0.000003463 -0.000011402 0.000005925 0.000008855 0.000002913 0.000002036 0.000005988 -0.000005708 -0.000000571 0.000007128 -0.000000830 0.000004967 -0.000008960 0.000007767 0.000005203 -0.000010014 -0.000012016 0.000005327 -0.000012102 -0.000006543 -0.000001761 0.000000050 -0.000001829 0.000013385 -0.000015705 0.000005102 0.000005774 -0.000004406 -0.000002641 -0.000007428 -0.000000241 0.000000938 -0.000000634 -0.000002745 0.000007409 0.000008635 -0.000002666 -0.000000381 0.000007293 0.000004851 -0.000004340 -0.000002717 0.000001931 -0.000002131 0.000005687 0.000005102 0.000004195 0.000005971 -0.000000609 -0.000008256 -0.000000628 0.000000804 0.000006420 0.000001892 0.000008018 -0.000001412 0.000001768 0.000003587 -0.000001843 -0.000008312 -0.000004479 0.000002856 -0.000006783 0.000002784 -0.000001465 0.000002843 0.000001177 -0.000002041 -0.000001498 0.000009251 311.6544999999998 AuxInfo=1/0/N:12,13,11,10,21,22,19,20,14,15,8,17,9,7,23,18,6,16,5,1,3,2,4/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,15.3,16.3,18.3,21.1/rA:48ClOO1OCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s6;s7;s9s10;s5;s5;s9;s2s14;s2s3;s4s16;s4;s18;s18;s19;s20;s1s21s22;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000222640 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H25ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.6544999999998 0 1 AuxInfo=1/0/N:12,13,11,10,21,22,19,20,14,15,8,17,9,7,23,18,6,16,5,1,3,2,4/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,15.3,16.3,18.3,21.1/rA:48ClOO1OCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s6;s7;s9s10;s5;s5;s9;s2s14;s2s3;s4s16;s4;s18;s18;s19;s20;s1s21s22;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25028.inp" -scrdir="/scratch/" chk=000222640-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222640 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 35 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 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (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| 0.000289 0.000088 0.072457 0.024781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.610154e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1973.3932022921 288 664 288 90 90 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6544999999998 AuxInfo=1/0/N:12,13,11,10,21,22,19,20,14,15,8,17,9,7,23,18,6,16,5,1,3,2,4/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,15.3,16.3,18.3,21.1/rA:48ClOO1OCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s6;s7;s9s10;s5;s5;s9;s2s14;s2s3;s4s16;s4;s18;s18;s19;s20;s1s21s22;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.617763 0.000000 7.110979 2.335286 0.000000 6.034443 3.219641 3.258382 0.000000 11.811149 6.420745 6.936038 8.548054 0.000000 10.454752 5.042653 5.617053 6.984899 1.587145 0.000000 11.054951 6.516996 6.477829 8.443221 1.586802 2.147236 0.000000 9.736908 5.713348 5.661924 7.208087 2.190925 1.573007 1.571639 0.000000 10.300806 3.882691 4.545514 6.318542 2.590219 1.552268 2.853798 2.557207 0.000000 11.034844 5.996397 5.775448 8.214322 2.577846 2.829536 1.546304 2.537323 2.642909 0.000000 10.310501 4.464344 4.429303 6.879967 3.061304 2.562671 2.572094 2.771893 1.571294 1.566027 0.000000 13.018611 6.755272 7.511795 9.289129 1.539905 2.697233 2.693373 3.608718 3.032823 3.022045 3.404161 0.000000 12.407558 7.591910 8.174411 9.430614 1.546342 2.593464 2.597288 2.922780 3.945560 3.940662 4.560240 2.502579 0.000000 9.186467 2.493074 3.402099 4.789891 3.966681 2.553122 4.135745 3.338576 1.552801 3.918309 2.577679 4.516884 5.122744 0.000000 9.425726 1.501758 2.782540 4.530336 5.143429 3.924096 5.256141 4.697805 2.559649 4.639095 3.088320 5.359653 6.436571 1.533682 0.000000 7.443852 1.384901 1.255094 2.489791 7.118055 5.703678 6.930392 6.030920 4.623151 6.350995 4.889839 7.621751 8.294295 3.238994 2.456574 0.000000 6.942423 2.396475 2.480369 1.470876 8.438448 6.951823 8.318313 7.287713 5.991540 7.839312 6.392102 8.982069 9.508976 4.507061 3.798854 1.533096 0.000000 4.625555 4.291251 3.581035 1.413647 9.029024 7.483855 8.713958 7.413473 6.950838 8.525072 7.331065 9.925911 9.861230 5.512363 5.425997 3.279795 2.484560 0.000000 4.117956 4.658366 3.204748 2.507548 9.143854 7.682046 8.597915 7.404218 7.071713 8.257965 7.144296 10.050139 10.076200 5.768202 5.606302 3.392524 2.955466 1.415447 0.000000 4.109106 5.433026 4.927217 2.379674 9.709195 8.152401 9.446057 8.029234 7.840468 9.450833 8.348986 10.714430 10.362125 6.422827 6.547712 4.584513 3.724470 1.416389 2.461064 0.000000 2.797859 6.019031 4.390061 3.771773 9.943042 8.533051 9.252483 8.032339 8.073414 8.985612 8.039211 10.965255 10.788669 6.874795 6.860520 4.755074 4.359960 2.441586 1.414705 2.829843 0.000000 2.797968 6.632660 5.765824 3.688550 10.457645 8.951596 10.038147 8.604844 8.747791 10.085792 9.119868 11.569363 11.048381 7.426468 7.643750 5.664517 4.913295 2.446157 2.842502 1.408880 2.458609 0.000000 1.826811 6.862231 5.526394 4.208285 10.558027 9.117297 9.939868 8.598810 8.840525 9.861383 8.967636 11.675851 11.243613 7.611770 7.762875 5.714747 5.146552 2.798745 2.436658 2.428447 1.405878 1.410220 0.000000 10.424382 5.036504 5.910577 6.748588 2.305419 1.106129 3.147424 2.310743 2.208960 3.935312 3.526772 3.303265 2.788868 2.695828 4.136566 5.790886 6.870043 7.320686 7.715755 7.852555 8.594390 8.710267 9.043729 0.000000 11.533326 7.579072 7.383311 9.376706 2.305998 3.148893 1.104916 2.311687 3.958298 2.210554 3.535716 3.295676 2.800052 5.215090 6.333641 7.918337 9.299453 9.546164 9.360159 10.225994 9.897869 10.712953 10.551688 4.046476 0.000000 8.775677 5.254375 4.831011 6.515453 3.182327 2.301875 2.296306 1.103321 2.744920 2.719328 2.668190 4.468058 4.026061 3.140397 4.376142 5.342371 6.591546 6.593013 6.453589 7.264490 7.029349 7.773913 7.657377 2.977231 2.970388 0.000000 9.748452 6.481432 6.438159 7.632136 2.667852 2.244319 2.246493 1.101506 3.516606 3.503577 3.873061 4.202100 2.786689 4.146391 5.596453 6.762277 7.900558 7.744608 7.805178 8.181850 8.315598 8.663104 8.721094 2.585099 2.594164 1.790036 0.000000 11.261772 4.131999 5.190316 6.874816 2.781114 2.165351 3.453921 3.462784 1.110648 3.176288 2.205902 2.658561 4.108249 2.164236 2.751391 5.106451 6.431653 7.666073 7.869885 8.576936 8.958043 9.578191 9.737611 2.608581 4.519283 3.812446 4.355409 0.000000 10.678429 6.422749 5.786793 8.406053 3.539223 3.692868 2.181302 2.990992 3.498561 1.107529 2.189492 4.086048 4.755467 4.539761 5.169312 6.552445 8.033060 8.554707 8.114775 9.496086 8.711001 10.003682 9.631386 4.780637 2.470370 2.859141 3.861589 4.157857 0.000000 12.100507 6.626566 6.560442 9.085101 2.833321 3.490075 2.182004 3.472980 3.227168 1.106701 2.219150 2.722967 4.162780 4.632119 5.183298 7.092983 8.604508 9.478796 9.216984 10.447468 9.990009 11.128145 10.906145 4.561522 2.607504 3.800332 4.370840 3.414264 1.772974 0.000000 10.921323 4.488135 4.547854 7.204400 3.799054 3.463731 3.464780 3.861992 2.214621 2.201892 1.106752 3.716007 5.343303 3.069627 3.055991 4.981282 6.502217 7.754692 7.529083 8.879327 8.502335 9.711805 9.528356 4.358672 4.355219 3.758949 4.960274 2.390099 2.732277 2.386113 0.000000 9.302221 4.135915 3.598183 6.211061 3.863460 3.088736 3.102813 2.910552 2.177840 2.181354 1.107324 4.442045 5.258069 2.561587 2.989220 4.258279 5.752704 6.512902 6.194877 7.561570 7.026680 8.250688 7.998835 3.957632 3.974923 2.372056 3.960205 3.034299 2.311022 3.034226 1.766382 0.000000 12.873194 6.231646 6.945671 8.972425 2.222791 2.965727 2.945203 3.879936 2.714910 2.680227 2.814586 1.103013 3.497080 4.198669 4.767387 7.091928 8.504181 9.647363 9.696281 10.555225 10.666058 11.444926 11.484556 3.705144 3.670628 4.526622 4.687985 2.201413 3.741550 2.225495 2.845062 3.917369 0.000000 13.848371 7.811990 8.448260 10.341317 2.185794 3.623284 3.051086 4.250547 4.052045 3.418624 4.162126 1.107235 2.728417 5.570614 6.389127 8.636503 10.026859 10.929042 10.991948 11.713419 11.852864 12.516861 12.572734 4.254340 3.300518 5.143880 4.732982 3.723416 4.355250 2.872142 4.415111 5.187552 1.781225 0.000000 13.445563 6.824063 7.897592 9.378543 2.189238 3.044609 3.621169 4.248778 3.394811 4.027864 4.134919 1.107514 2.747173 4.697707 5.513178 7.834144 9.101468 10.129100 10.396919 10.865259 11.381011 11.802581 12.032146 3.300778 4.257733 5.139030 4.737265 2.777251 5.117592 3.778560 4.386736 5.159726 1.783939 1.784544 0.000000 12.857668 7.667062 8.542440 9.528360 2.195189 2.958231 3.551260 3.683827 4.241869 4.763395 5.140224 2.744694 1.107255 5.294497 6.579522 8.502658 9.634087 10.073673 10.430371 10.523765 11.217472 11.296549 11.617803 2.788861 3.883219 4.761903 3.535710 4.200293 5.672558 4.926965 5.843527 5.887311 3.779661 3.070315 2.522955 0.000000 13.268694 8.544178 9.037255 10.466025 2.194429 3.548021 2.961790 3.682401 4.773009 4.246110 5.146191 2.742980 1.107118 6.071233 7.314402 9.231947 10.498486 10.866387 11.010113 11.388722 11.683091 12.032589 12.166461 3.872914 2.799048 4.759340 3.534303 4.867194 4.980060 4.256498 5.846776 5.895244 3.768737 2.500769 3.093766 1.787555 0.000000 11.745309 7.718285 8.133863 9.203558 2.220256 2.776722 2.781992 2.661283 4.289367 4.284350 4.894942 3.491584 1.103904 5.258657 6.690843 8.290138 9.433558 9.506234 9.721250 9.893973 10.323465 10.478684 10.678293 2.842297 2.858493 3.709335 2.124471 4.682339 4.933221 4.726351 5.818003 5.392874 4.392633 3.757954 3.774200 1.784394 1.784261 0.000000 9.388146 2.701421 4.086738 4.704172 4.205331 2.738888 4.684505 3.754562 2.188826 4.741501 3.534969 4.762468 5.119294 1.107153 2.160735 3.630095 4.623312 5.554143 6.067376 6.295872 7.196986 7.384539 7.771072 2.418731 5.749476 3.735432 4.353480 2.517437 5.453741 5.413182 4.032967 3.625384 4.618847 5.854909 4.706931 5.078264 6.149992 5.222790 0.000000 8.180086 2.735084 2.924307 4.333573 4.308486 2.824835 4.142710 3.079471 2.187873 3.998077 2.801775 5.134882 5.376978 1.107229 2.168208 3.001226 4.238479 4.808587 4.952783 5.690086 5.949439 6.570092 6.670508 3.013608 5.135538 2.564767 3.801728 3.084920 4.392254 4.896168 3.486549 2.377296 4.888863 6.124037 5.450586 5.688439 6.325608 5.303595 1.785650 0.000000 10.445513 2.060715 3.758680 5.242538 5.299918 4.252373 5.666420 5.290855 2.862864 5.039174 3.539052 5.225923 6.582148 2.197526 1.102412 3.272003 4.432772 6.285871 6.566331 7.376682 7.865750 8.548363 8.746476 4.392927 6.758761 5.155717 6.192680 2.602163 5.709598 5.385549 3.285919 3.731782 4.576482 6.255367 5.215950 6.590316 7.425874 6.985932 2.508992 3.099711 0.000000 9.388294 2.121890 2.435732 4.940332 5.368130 4.302066 5.204572 4.824090 2.844968 4.309348 2.763903 5.548423 6.777948 2.198459 1.103483 2.567060 4.050890 5.660778 5.565402 6.894143 6.753432 7.879281 7.801477 4.752161 6.221140 4.369255 5.813330 3.138409 4.664918 4.824777 2.528690 2.491497 4.822023 6.485901 5.884363 7.070406 7.561049 7.043486 3.096355 2.535181 1.813104 0.000000 7.855662 2.436677 3.316179 2.046887 8.731482 7.262577 8.792794 7.807005 6.258951 8.324513 6.818645 9.145618 9.786139 4.771909 3.932558 2.165884 1.099760 3.312062 3.987492 4.353657 5.369547 5.646028 6.046460 7.087358 9.822589 7.226389 8.431123 6.526950 8.634532 9.011458 6.842934 6.325195 8.658112 10.217201 9.143738 9.797546 10.792581 9.787744 4.720171 4.735272 4.309529 4.351619 0.000000 6.668590 3.255701 2.703072 2.129886 9.252609 7.803347 8.999198 8.019906 6.784726 8.404093 6.982731 9.786828 10.379537 5.369083 4.554167 2.165516 1.105716 2.647429 2.721483 3.938235 4.035306 4.939266 4.956101 7.813446 9.943155 7.234916 8.660317 7.253360 8.480634 9.161374 7.020752 6.250986 9.244418 10.801109 9.976999 10.571645 11.336895 10.294876 5.614956 5.029049 5.203017 4.579106 1.814033 0.000000 4.969090 4.165321 2.370013 2.800728 8.781079 7.379879 8.184160 7.135110 6.598707 7.667762 6.509837 9.580979 9.843123 5.362430 5.011133 2.803445 2.689401 2.192534 1.093726 3.457232 2.171815 3.934809 3.423886 7.540140 8.967295 6.163500 7.673345 7.363755 7.494259 8.570424 6.780724 5.541440 9.128083 10.503890 9.977625 10.239368 10.737383 9.583911 5.823664 4.609266 5.973817 4.802561 3.775374 2.318985 0.000000 4.981330 5.565415 5.505620 2.554692 9.828520 8.254391 9.734633 8.284532 8.006953 9.834357 8.702132 10.804146 10.394225 6.558905 6.729230 4.948501 3.998797 2.169767 3.442921 1.093789 3.923415 2.183513 3.429725 7.816152 10.549080 7.633294 8.385867 8.660501 9.990119 10.807390 9.240146 8.017666 10.700445 11.830434 10.846049 10.443165 11.455313 9.936946 6.248150 5.945300 7.451096 7.231222 4.382524 4.394411 4.351159 0.000000 2.928136 6.569655 4.654359 4.676116 10.237955 8.914425 9.400990 8.289130 8.417729 9.035178 8.180128 11.248882 11.136255 7.338585 7.280358 5.250283 5.035401 3.435289 2.178338 3.923555 1.093792 3.447496 2.175555 9.098127 9.977769 7.231818 8.610677 9.332184 8.634805 10.019978 8.604239 7.114081 10.904248 12.080563 11.754462 11.653356 11.968048 10.679194 7.794944 6.388910 8.311584 7.013433 6.085214 4.578433 2.498976 5.017159 0.000000 2.928157 7.545350 6.812383 4.557093 11.118636 9.623380 10.743301 9.261031 9.543614 10.906258 9.993440 12.282329 11.589938 8.241834 8.554224 6.659397 5.866553 3.440903 3.936075 2.177913 3.447347 1.093597 2.180312 9.301595 11.381193 8.483982 9.209311 10.372116 10.841858 11.963466 10.636607 9.155418 12.230118 13.222310 12.477719 11.799538 12.577865 10.956177 8.106762 7.394433 9.432817 8.854350 6.510866 5.938903 5.028232 2.526378 4.347423 0.000000 C19H25ClO3 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 0 311.6544999999998 AuxInfo=1/0/N:12,13,11,10,21,22,19,20,14,15,8,17,9,7,23,18,6,16,5,1,3,2,4/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,15.3,16.3,18.3,21.1/rA:48ClOO1OCCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6s7;s6;s7;s9s10;s5;s5;s9;s2s14;s2s3;s4s16;s4;s18;s18;s19;s20;s1s21s22;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3735494 0.0810264 0.0729307 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= 18528 NPrTT= 92363 LenC2= 14806 LenP2D= 45309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.61D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 264 264 264 264 265 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1422.89174635484 -1422.88724075480 0.004505600039 -1423.15882790264 -0.271587147837 -1422.16472871241 0.994099190229 -1423.25984602153 -1.095117309116 -1423.35508076578 -0.095234744255 -1423.35948724956 -0.004406483778 -1423.35982530764 -0.000338058079 -1423.35990858382 -0.000083276177 -1423.35992246480 -0.000013880987 -1423.36003164732 -0.000109182519 -1423.36003504363 -0.000003396308 -1423.36003303541 0.000002008217 -1423.36003537829 -0.000002342878 -1423.36003546951 -0.000000091220 -1423.36003547117 -0.000000001663 -1423.36003547133 -0.000000000160 -1423.36003547139 -0.000000000056 -1423.36003547141 -0.000000000018 -1423.36003547 19 1.417220317710e+03 -7.283827515080e+03 2.469853959607e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652412 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 2.89D+02 7.74D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 6.40D+01 1.81D+00. 144 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 2.76D-01 7.50D-02. 144 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 2.48D-04 2.76D-03. 85 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 3.78D-08 1.59D-05. 5 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.22D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.17D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 668 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.194 37.166 209.191 -3.262 -7.365 193.178 356.079 92.863 360.842 -7.031 -38.910 383.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6512.800S Mon Dec 4 12:29:26 2017 -100.69747 -18.82158 -18.80716 -18.77801 -10.04358 -9.97920 -9.97467 -9.96214 -9.96119 -9.92227 -9.92161 -9.91682 -9.91550 -9.90671 -9.90511 -9.90160 -9.89740 -9.89563 -9.89323 -9.89033 -9.88583 -9.87933 -9.87908 -9.17649 -7.00224 -6.98848 -6.98826 -1.02402 -0.97899 -0.94581 -0.80638 -0.79379 -0.75962 -0.73363 -0.70676 -0.69189 -0.68428 -0.66030 -0.65861 -0.63989 -0.61011 -0.58650 -0.56825 -0.55368 -0.54429 -0.52832 -0.51403 -0.50723 -0.49639 -0.46780 -0.45135 -0.44230 -0.43715 -0.43428 -0.42555 -0.42227 -0.41059 -0.40819 -0.40314 -0.39383 -0.38823 -0.38454 -0.37799 -0.36694 -0.35910 -0.35654 -0.35275 -0.34240 -0.33991 -0.33679 -0.33197 -0.32372 -0.32114 -0.32094 -0.31458 -0.30654 -0.30434 -0.29418 -0.29293 -0.28796 -0.27318 -0.26703 -0.26488 -0.26417 -0.24893 -0.24492 -0.24166 -0.23867 -0.23137 -0.19833 -0.07741 -0.04996 -0.03646 -0.01011 0.03534 0.06236 0.07417 0.07544 0.08085 0.08721 0.09252 0.09627 0.09965 0.10386 0.10818 0.11370 0.12049 0.12463 0.12761 0.12789 0.13313 0.13663 0.14126 0.14219 0.14428 0.14642 0.15120 0.15319 0.15578 0.16702 0.16959 0.17439 0.18074 0.18293 0.19153 0.19973 0.20108 0.20481 0.20905 0.21309 0.21807 0.22578 0.22690 0.23477 0.23503 0.24261 0.25287 0.25880 0.25990 0.26906 0.27245 0.27901 0.28277 0.29011 0.29740 0.29967 0.30593 0.30820 0.31565 0.31806 0.32230 0.32790 0.33172 0.33779 0.34373 0.35092 0.35272 0.35385 0.36130 0.36320 0.37122 0.37358 0.38323 0.38582 0.39903 0.40188 0.40821 0.41238 0.41506 0.41964 0.42414 0.42657 0.43126 0.43874 0.43979 0.44656 0.45425 0.46253 0.46344 0.47465 0.48153 0.48646 0.48995 0.50279 0.51248 0.52233 0.53849 0.54526 0.56107 0.57065 0.58177 0.59712 0.60722 0.61113 0.61347 0.62956 0.63825 0.66227 0.67011 0.67598 0.68972 0.69208 0.70666 0.72373 0.73868 0.78146 0.78896 0.79986 0.80532 0.84482 0.84828 0.85782 0.87315 0.87982 0.89951 0.91192 0.92300 0.93070 0.94336 0.95373 0.96130 0.96902 0.97088 0.98469 1.00127 1.01294 1.03590 1.04585 1.05791 1.06933 1.07713 1.09001 1.09445 1.10423 1.10639 1.11867 1.13085 1.14138 1.15387 1.15977 1.17928 1.18885 1.19174 1.20552 1.22447 1.23937 1.25639 1.28119 1.29498 1.30865 1.31408 1.32442 1.34583 1.38839 1.40763 1.45624 1.49153 1.58834 1.66115 1.73372 1.78532 5.88022 5.91105 5.91486 8.80364 22.24874 22.37241 22.44866 22.49943 22.53324 22.55573 22.56157 22.57767 22.59820 22.61144 22.64264 22.65927 22.66332 22.67102 22.67912 22.69970 22.70888 22.72741 22.76422 41.49778 41.51487 41.54589 217.70451 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 Cl 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 H H H H H -0.067753 -0.239715 -0.242511 -0.263818 0.413108 -0.273820 -0.194774 -0.562675 0.034139 -0.446642 -0.530201 -0.810920 -0.787562 -0.482796 -0.340587 0.286940 -0.425077 0.347533 -0.322020 -0.356192 -0.210910 -0.184027 -0.116103 0.232075 0.235372 0.223925 0.227470 0.204578 0.211202 0.201678 0.211317 0.233897 0.234183 0.215050 0.211626 0.209296 0.210495 0.227873 0.220718 0.245792 0.226382 0.254762 0.258427 0.226596 0.285757 0.257497 0.254141 0.256277 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 Cl O O O C C C C C C C C C C C C C C C C C C C -0.067753 -0.239715 -0.242511 -0.263818 0.413108 -0.041745 0.040598 -0.111281 0.238718 -0.033761 -0.084987 -0.150060 -0.139899 -0.016286 0.140556 0.286940 0.059946 0.347533 -0.036263 -0.098696 0.043231 0.072250 -0.116103 0.00000 1.33173810e+00 9.58707429e-01 -1.43103189e-01 2.50193502e+02 3.71661810e+01 2.09190945e+02 -3.26246982e+00 -7.36450984e+00 1.93177882e+02 -19.1175 -4.4962 -1.5698 -0.0017 -0.0009 0.0006 8.7761 13.7631 26.9871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.8610 13.3526 25.7710 27.3377 53.6878 60.0169 78.5932 108.9811 120.4197 139.0365 163.4189 169.6164 198.9339 202.1205 217.9310 239.0968 250.7184 272.1424 296.0676 309.6013 322.8836 334.4929 360.7024 370.1606 391.0116 411.1875 415.7112 426.4336 444.6674 475.2731 500.7089 508.7010 529.0818 569.1280 590.5624 615.4146 626.6437 659.2064 695.1263 721.8206 764.0611 768.4994 777.3142 796.2420 811.3053 814.0082 825.1013 837.7538 858.2003 881.4670 902.6664 927.6733 936.8934 937.3240 943.3337 951.7895 952.5580 966.1410 975.4368 989.8195 992.3642 1000.0665 1017.8411 1029.6871 1048.6592 1068.3733 1071.1200 1076.7829 1084.6699 1108.9722 1110.6641 1147.0050 1159.7447 1169.1559 1177.7398 1199.9336 1202.7701 1205.2360 1213.9324 1215.4036 1234.3599 1238.2809 1257.9823 1261.5055 1280.1706 1283.3697 1291.9275 1293.4045 1300.1104 1319.3820 1326.0967 1340.5841 1353.7399 1359.8724 1371.5605 1372.7817 1377.7407 1394.6305 1403.2010 1451.4500 1453.9136 1460.8675 1464.8247 1469.2239 1472.6907 1473.1530 1480.8261 1481.5354 1492.7710 1500.8893 1587.3456 1600.6474 1627.1517 2957.1632 2966.0067 2970.3041 2975.6294 2986.4778 2989.5442 3003.6338 3017.6732 3018.9338 3023.1206 3031.1249 3033.3728 3044.0417 3048.0566 3049.1593 3055.2866 3074.9928 3080.1741 3095.3356 3108.4700 3121.1855 3155.7542 3159.6087 3173.3266 3179.8810 4.7544 4.4764 5.6173 4.3959 8.9242 4.6429 4.4338 4.1245 3.6893 3.1712 4.7033 1.2873 4.4118 1.7459 1.9479 2.4100 2.9435 3.8985 3.7013 1.8003 5.8573 3.9736 6.3380 2.6227 2.4848 2.1834 2.8694 2.8957 3.1028 3.5405 2.8044 2.9563 3.6485 3.3745 5.9588 5.1629 5.8393 2.6956 3.7089 5.1354 3.7117 1.9159 1.9351 2.7363 1.3476 1.9861 1.5771 2.4006 2.4260 2.2678 2.5136 3.9982 1.3476 1.5369 1.7459 1.3548 1.9320 1.8531 7.3151 1.3858 3.8528 2.2591 1.5763 1.8987 1.9854 2.8712 2.5195 1.7951 1.3594 1.3410 1.5722 2.0556 1.9094 2.4288 1.2841 1.5705 1.5243 1.6531 2.9016 2.3573 1.4228 1.6901 1.6390 1.2823 1.2955 1.5089 1.3118 1.2841 1.7014 1.3682 1.2565 1.3803 1.3934 1.2616 1.3781 6.3853 1.2223 1.2025 3.4810 1.0872 1.0953 1.0663 1.0690 1.0749 1.8421 1.2225 1.0686 1.0699 1.0705 1.0669 7.1673 6.6865 8.8646 1.0823 1.0371 1.0379 1.0598 1.0594 1.0629 1.0850 1.0814 1.0622 1.0945 1.0596 1.0755 1.1023 1.0991 1.1013 1.0980 1.0982 1.0966 1.1038 1.1093 1.1025 1.0890 1.0884 1.0969 1.0979 0.0005 0.0005 0.0022 0.0019 0.0152 0.0099 0.0161 0.0289 0.0315 0.0361 0.0740 0.0218 0.1029 0.0420 0.0545 0.0812 0.1090 0.1701 0.1912 0.1017 0.3598 0.2619 0.4858 0.2117 0.2238 0.2175 0.2922 0.3103 0.3615 0.4712 0.4142 0.4507 0.6017 0.6440 1.2245 1.1521 1.3510 0.6902 1.0559 1.5765 1.2767 0.6667 0.6889 1.0221 0.5226 0.7754 0.6326 0.9927 1.0528 1.0382 1.2067 2.0272 0.6969 0.7956 0.9154 0.7231 1.0328 1.0191 4.1008 0.8000 2.2355 1.3312 0.9622 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