Gaussian 09 GINC-KIMIK2075 CBGUSER 000264904 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:12,20,18,16,6,9,10,7,17,13,15,19,14,11,8,4,5,3,1,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:42OOCCCCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s4;s5s6;s7;s8s10;s3;s8;s11;s13s14;s14;s15;s16;s2s17s18;s2;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s1;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7106.inp" -scrdir="/scratch/" chk=000264904.chk nprocshared=4 mem=3GB #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 000264904 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 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 20 20 20 5 36 19 20 4 5 7 12 6 8 21 9 22 9 23 24 10 25 26 11 13 27 28 11 29 30 14 31 32 33 15 34 35 15 16 17 18 37 19 38 19 39 40 41 42 1.4419 0.9738 1.379 1.447 1.567 1.5657 1.5508 1.5271 1.5464 1.4863 1.1181 1.543 1.1081 1.5367 1.101 1.1049 1.5385 1.1051 1.1079 1.3591 1.5175 1.1014 1.105 1.4873 1.1109 1.1082 1.47 1.0949 1.1005 1.0946 1.5115 1.1049 1.1052 1.4279 1.392 1.3868 1.397 1.0883 1.4072 1.0818 1.4088 1.0869 1.0937 1.0978 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 19 4 4 4 5 5 7 3 3 3 6 6 8 1 1 1 3 3 9 4 4 4 9 9 23 3 3 3 10 10 25 4 4 11 5 5 5 6 6 27 7 7 7 11 11 29 8 8 10 3 3 3 31 31 32 8 8 8 15 15 34 11 11 15 13 13 14 14 14 18 15 15 19 16 16 19 2 2 17 2 2 2 40 40 41 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 36 20 5 7 12 7 12 12 6 8 21 8 21 21 3 9 22 9 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 13 13 6 27 28 27 28 28 11 29 30 29 30 30 10 14 14 31 32 33 32 33 33 15 34 35 34 35 35 15 16 16 14 17 17 18 37 37 19 38 38 19 39 39 17 18 18 40 41 42 41 42 42 110.4115 118.0103 103.7366 111.2576 111.2013 108.0916 111.6346 110.6929 105.5248 112.1644 108.2256 112.5019 108.7924 109.4564 106.7055 110.3142 106.8696 107.7962 112.5718 112.4394 106.2343 111.176 110.517 111.7653 110.7581 106.4574 113.033 109.7461 109.1402 109.4825 108.6961 106.5285 125.0713 123.8361 111.0907 107.269 111.4634 110.0196 111.1779 110.4693 106.4762 110.5779 110.2861 109.7919 109.3917 110.7689 105.9248 124.0972 109.5603 126.3378 111.615 111.0073 111.3824 106.2404 108.3197 108.0624 102.385 111.8166 111.8314 112.0641 111.9426 106.9018 107.694 131.8453 120.4608 109.2698 129.1599 121.5703 119.0248 120.7566 120.2186 116.6218 121.2017 122.1765 119.4614 121.3004 119.2382 124.8675 112.2716 122.8609 110.3449 101.7901 110.3442 110.9804 111.9532 110.9897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 20 20 19 19 19 5 5 5 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 5 5 5 12 12 12 4 4 4 5 5 5 7 7 7 3 3 3 8 8 8 21 21 21 3 3 6 6 21 21 1 1 1 3 3 3 22 22 22 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 13 13 4 4 4 11 11 11 7 7 29 29 30 30 8 8 10 10 8 8 34 34 35 35 11 11 16 16 11 11 15 15 13 13 14 14 14 14 37 37 15 15 38 38 16 16 39 39 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 19 19 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 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 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 9 22 17 18 40 41 42 6 8 21 6 8 21 6 8 21 1 9 22 1 9 22 1 9 22 10 25 26 10 25 26 10 25 26 31 32 33 31 32 33 31 32 33 9 23 24 9 23 24 9 23 24 11 13 11 13 11 13 6 27 28 6 27 28 6 27 28 5 27 28 5 27 28 5 27 28 11 29 30 11 29 30 11 29 30 10 14 10 14 15 34 35 15 34 35 8 14 8 14 8 14 15 16 15 16 14 17 14 17 14 17 13 17 13 17 18 37 18 37 19 38 19 38 19 39 19 39 2 18 2 18 2 17 2 17 -173.3701 -56.5388 65.9804 -0.2205 179.792 -62.0292 -179.9013 62.2162 30.1738 152.9979 -86.1516 -85.8101 37.0141 157.8646 150.3007 -86.8751 33.9754 98.3502 -20.1406 -144.7218 -143.4526 98.0566 -26.5246 -21.4822 -139.973 95.4458 -56.9234 -179.4483 64.158 -170.198 67.2771 -49.1166 67.2539 -55.271 -171.6647 177.9778 -63.7021 56.7644 -66.6909 51.6292 172.0957 53.7683 172.0884 -67.4451 -29.2973 -151.0983 90.9086 -151.9056 86.2934 -31.6997 86.6413 -35.1597 -153.1529 -9.9162 169.5262 108.8725 -71.685 -130.0536 49.3888 -113.6212 124.4587 6.5797 2.5306 -119.3895 122.7315 127.1913 5.2712 -112.6078 16.5478 138.6461 -103.3666 137.9722 -99.9295 18.0579 -103.5017 18.5967 136.584 46.0052 -75.118 168.529 168.677 47.5538 -68.7992 -75.3275 163.5494 47.1963 0.0854 179.3458 -179.4182 -0.1578 -179.4379 60.4185 -59.4309 0.073 -120.0706 120.08 -18.045 162.8203 103.6071 -75.5277 -139.9963 40.869 0.1818 -179.8388 179.4214 -0.5992 0.0417 179.9946 120.0129 -60.0341 -119.8879 60.065 -0.1325 179.9104 179.8853 -0.0719 -179.9192 0.1156 0.0581 -179.9071 -179.9056 0.0412 0.0422 179.989 -0.0187 -179.9875 179.9467 -0.0221 -179.9884 -0.0022 0.0653 -179.9484 179.9782 -0.0096 -0.0524 179.9598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 11890 LenP2D= 38466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.28D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00365 0.00468 0.00578 0.00847 0.00941 0.01065 0.01089 0.01208 0.01408 0.01526 0.01720 0.01921 0.01963 0.01990 0.02026 0.02057 0.02131 0.02139 0.02161 0.02188 0.02941 0.03565 0.04196 0.04410 0.04658 0.04716 0.04820 0.04883 0.04947 0.05070 0.05466 0.05522 0.05588 0.05630 0.05821 0.06010 0.06475 0.07056 0.07149 0.07187 0.07281 0.07618 0.08348 0.08534 0.08546 0.09159 0.09173 0.09917 0.10173 0.10349 0.10583 0.11763 0.12924 0.14723 0.15652 0.15942 0.15992 0.15999 0.16000 0.16002 0.16011 0.16033 0.16048 0.16650 0.18086 0.19770 0.22196 0.22450 0.23317 0.23823 0.24321 0.24656 0.24906 0.25310 0.25605 0.26435 0.26836 0.27720 0.28009 0.28108 0.28683 0.29755 0.30008 0.30460 0.31780 0.32253 0.32521 0.32763 0.32797 0.32857 0.32969 0.33066 0.33124 0.33133 0.33189 0.33386 0.33543 0.33585 0.33750 0.33930 0.34170 0.34315 0.34374 0.34398 0.34928 0.35033 0.35152 0.35771 0.37484 0.38582 0.39752 0.41953 0.43185 0.45073 0.45931 0.47716 0.48214 0.49491 0.52308 RFO step: Lambda=-1.09665733D-07. 1 2 0.00086053 0.00000047 0.00005609 0.00005609 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 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 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 2.79809 1.87091 2.66365 2.76270 2.97234 2.93744 2.95032 2.91929 2.97952 2.84602 2.09615 2.92521 2.10004 2.94865 2.08631 2.08796 2.92801 2.09402 2.09258 2.60148 2.88341 2.08958 2.09141 2.85301 2.09705 2.09471 2.78785 2.09175 2.08217 2.08790 2.87971 2.09691 2.09651 2.69686 2.67364 2.65524 2.66512 2.07092 2.68771 2.06872 2.68174 2.06813 2.09422 2.07911 2.09416 1.89177 2.05036 1.78517 1.92010 1.95538 1.90420 1.96846 1.92573 1.84987 1.95357 1.86570 2.00146 1.87641 1.91030 1.87162 1.93012 1.90959 1.82989 1.95679 1.96283 1.85090 1.92543 1.93321 1.94283 1.93754 1.87488 1.96736 1.90683 1.91564 1.91619 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0.00128 0.00162 0.00156 0.00153 0.00187 0.00181 0.00151 0.00186 0.00180 -0.00073 -0.00062 -0.00054 -0.00096 -0.00085 -0.00077 -0.00109 -0.00098 -0.00090 0.00037 0.00001 0.00055 0.00020 0.00017 -0.00007 -0.00008 -0.00002 -0.00026 -0.00027 0.00018 0.00060 0.00013 0.00055 -0.00002 0.00040 -0.00031 -0.00023 -0.00068 -0.00060 -0.00017 0.00009 0.00019 0.00045 0.00011 0.00038 0.00029 0.00005 0.00023 -0.00001 -0.00013 0.00014 -0.00005 0.00022 -0.00023 -0.00027 0.00006 0.00002 0.00005 0.00022 -0.00021 -0.00004 -0.00021 -0.00005 -0.00017 -0.00002 0.00014 0.00000 -0.00002 -0.00017 2.79814 1.87092 2.66368 2.76270 2.97236 2.93742 2.95050 2.91930 2.97954 2.84602 2.09612 2.92541 2.10006 2.94869 2.08631 2.08795 2.92805 2.09400 2.09257 2.60147 2.88342 2.08949 2.09135 2.85300 2.09707 2.09471 2.78786 2.09175 2.08216 2.08791 2.87967 2.09690 2.09653 2.69686 2.67364 2.65525 2.66513 2.07092 2.68770 2.06871 2.68176 2.06812 2.09422 2.07911 2.09417 1.89174 2.05041 1.78524 1.92029 1.95514 1.90434 1.96848 1.92558 1.84993 1.95368 1.86564 2.00134 1.87638 1.91033 1.87160 1.93003 1.90948 1.83007 1.95685 1.96280 1.85088 1.92552 1.93298 1.94308 1.93762 1.87469 1.96749 1.90661 1.91582 1.91615 1.88547 1.86971 2.17735 2.18190 1.92383 1.84152 1.91675 1.94893 1.93201 1.96374 1.86189 1.92764 1.92696 1.91296 1.91923 1.92827 1.84732 2.15578 1.91096 2.21643 1.94006 1.92583 1.93211 1.88374 1.88517 1.89540 1.80038 1.95428 1.94810 1.95464 1.95451 1.85466 1.89458 2.29777 2.09083 1.89502 2.26735 2.12081 2.08117 2.11281 2.08921 2.06080 2.10481 2.11757 2.10225 2.12016 2.06078 2.16797 2.00470 2.11052 1.94566 1.83643 1.94603 1.91266 1.90912 1.91259 -2.97805 -0.99221 1.17896 -0.00653 3.13414 -1.06718 -3.13909 1.07208 0.54057 2.73440 -1.45721 -1.48138 0.71244 2.80402 2.65312 -1.43623 0.65534 1.36184 -0.69045 -2.82511 -2.88786 1.34304 -0.79163 -0.74149 -2.79377 1.35475 -1.05304 3.09490 1.04961 -2.99853 1.14940 -0.89588 1.11287 -1.02238 -3.06766 3.05857 -1.13535 0.96335 -1.22161 0.86766 2.96636 0.91288 3.00214 -1.18233 -0.19491 -2.30108 1.90884 -2.35926 1.81776 -0.25551 1.79549 -0.31069 -2.38395 -0.21082 2.91376 1.89730 -1.26130 -2.27602 0.84856 -1.43207 2.76834 0.70660 0.57995 -1.50282 2.71862 2.71075 0.62797 -1.43377 -0.23195 1.84068 -2.36109 1.86282 -2.34774 -0.26633 -2.33269 -0.26005 1.82135 0.81585 -1.31058 2.94429 2.94573 0.81930 -1.20902 -1.30411 2.85265 0.82433 -0.01218 3.12449 -3.13893 -0.00225 -3.12612 1.05226 -1.02460 0.00057 -2.10423 2.10210 -0.28747 2.85993 1.84351 -1.29227 -2.40687 0.74053 0.00315 -3.14061 3.13961 -0.00415 0.00137 -3.14029 2.10593 -1.03573 -2.09576 1.04576 -0.00273 3.13893 3.14073 -0.00080 -3.13928 0.00396 -0.00005 -3.14000 -3.13992 -0.00029 0.00159 3.14122 0.00005 -3.14046 3.14002 -0.00049 3.13903 -0.00159 -0.00059 -3.14120 -3.13991 0.00079 0.00064 3.14134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.003675 0.000860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.801631e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 20 20 20 5 36 19 20 4 5 7 12 6 8 21 9 22 9 23 24 10 25 26 11 13 27 28 11 29 30 14 31 32 33 15 34 35 15 16 17 18 37 19 38 19 39 40 41 42 1.4807 0.99 1.4095 1.462 1.5729 1.5544 1.5612 1.5448 1.5767 1.506 1.1092 1.548 1.1113 1.5604 1.104 1.1049 1.5494 1.1081 1.1073 1.3766 1.5258 1.1058 1.1067 1.5097 1.1097 1.1085 1.4753 1.1069 1.1018 1.1049 1.5239 1.1096 1.1094 1.4271 1.4148 1.4051 1.4103 1.0959 1.4223 1.0947 1.4191 1.0944 1.1082 1.1002 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 19 4 4 4 5 5 7 3 3 3 6 6 8 1 1 1 3 3 9 4 4 4 9 9 23 3 3 3 10 10 25 4 4 11 5 5 5 6 6 27 7 7 7 11 11 29 8 8 10 3 3 3 31 31 32 8 8 8 15 15 34 11 11 15 13 13 14 14 14 18 15 15 19 16 16 19 2 2 17 2 2 2 40 40 41 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 36 20 5 7 12 7 12 12 6 8 21 8 21 21 3 9 22 9 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 13 13 6 27 28 27 28 28 11 29 30 29 30 30 10 14 14 31 32 33 32 33 33 15 34 35 34 35 35 15 16 16 14 17 17 18 37 37 19 38 38 19 39 39 17 18 18 40 41 42 41 42 42 108.3905 117.4771 102.2829 110.0135 112.035 109.1027 112.7846 110.3364 105.9896 111.9315 106.8965 114.6754 107.5101 109.4524 107.2357 110.5876 109.4113 104.8447 112.1156 112.462 106.0485 110.3187 110.7647 111.3158 111.013 107.4226 112.7215 109.2534 109.7583 109.7895 108.0245 107.1346 124.7595 125.0081 110.2265 105.4992 109.81 111.6813 110.6984 112.5219 106.6759 110.4356 110.4094 109.6018 109.9728 110.4795 105.8475 123.508 109.4914 127.0 111.155 110.3401 110.7057 107.9343 108.0108 108.5957 103.154 111.9573 111.6283 111.9871 111.9933 106.2661 108.5508 131.6534 119.7956 108.5769 129.9104 121.5127 119.2425 121.056 119.7015 118.0764 120.5961 121.3275 120.4496 121.4748 118.0756 124.2152 114.8616 120.9233 111.4747 105.2185 111.5007 109.589 109.3849 109.5844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 20 20 19 19 19 5 5 5 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 5 5 5 12 12 12 4 4 4 5 5 5 7 7 7 3 3 3 8 8 8 21 21 21 3 3 6 6 21 21 1 1 1 3 3 3 22 22 22 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 13 13 4 4 4 11 11 11 7 7 29 29 30 30 8 8 10 10 8 8 34 34 35 35 11 11 16 16 11 11 15 15 13 13 14 14 14 14 37 37 15 15 38 38 16 16 39 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 19 19 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 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 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 9 22 17 18 40 41 42 6 8 21 6 8 21 6 8 21 1 9 22 1 9 22 1 9 22 10 25 26 10 25 26 10 25 26 31 32 33 31 32 33 31 32 33 9 23 24 9 23 24 9 23 24 11 13 11 13 11 13 6 27 28 6 27 28 6 27 28 5 27 28 5 27 28 5 27 28 11 29 30 11 29 30 11 29 30 10 14 10 14 15 34 35 15 34 35 8 14 8 14 8 14 15 16 15 16 14 17 14 17 14 17 13 17 13 17 18 37 18 37 19 38 19 38 19 39 19 39 2 18 2 18 2 17 2 -170.6263 -56.8554 67.5536 -0.3521 179.6034 -61.1516 -179.863 61.4176 30.9596 156.6591 -83.5059 -84.8739 40.8256 160.6606 152.0033 -82.2971 37.5378 77.9935 -39.5946 -161.8953 -165.5143 76.8976 -45.4031 -42.5315 -160.1196 77.5798 -60.3756 177.2765 60.0792 -171.8295 65.8226 -51.3748 63.7374 -58.6105 -175.8078 175.1719 -65.1197 55.1254 -70.0607 49.6477 169.8928 52.2316 171.9401 -67.8148 -11.115 -131.7698 109.4231 -135.1169 104.2283 -14.5788 102.9288 -17.726 -136.5331 -12.057 166.9808 108.7253 -72.2369 -130.3831 48.6547 -81.9823 158.6935 40.5656 33.2954 -86.0288 155.8433 155.3705 36.0462 -82.0817 -13.3629 105.3707 -135.3704 106.6439 -134.6225 -15.3635 -133.7399 -15.0063 104.2527 46.7866 -75.0548 168.7265 168.8326 46.9913 -69.2275 -74.6577 163.501 47.2822 -0.7189 179.0197 -179.879 -0.1404 -179.1236 60.2941 -58.7007 0.0339 -120.5483 120.4568 -16.4807 163.8278 105.6179 -74.0736 -137.9019 42.4067 0.1984 -179.9302 179.9255 -0.2031 0.0883 -179.9309 120.6502 -59.369 -120.0846 59.8962 -0.173 179.8444 179.9377 -0.045 -179.8601 0.2187 -0.0005 -179.9218 -179.8908 -0.001 0.0878 179.9776 0.0 -179.9482 179.9224 -0.0258 179.8652 -0.0878 -0.0237 -179.9767 -179.912 0.0451 0.0379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:12,20,18,16,6,9,10,7,17,13,15,19,14,11,8,4,5,3,1,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:42OOCCCCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s4;s5s6;s7;s8s10;s3;s8;s11;s13s14;s14;s15;s16;s2s17s18;s2;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s1;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.611068 0.000000 2.414134 8.382967 0.000000 3.219898 7.480425 1.567013 0.000000 1.441856 9.721905 1.565655 2.464136 0.000000 3.438123 8.138784 2.478706 1.546379 2.479954 0.000000 3.662119 8.014957 1.550797 2.573448 2.522740 3.234479 0.000000 4.624829 6.014246 2.534166 1.486310 3.766412 2.521837 2.835953 0.000000 2.450456 9.575390 2.511773 2.466035 1.543046 1.536679 3.359056 3.756719 0.000000 4.933799 6.709331 2.576633 3.046922 3.916175 4.006285 1.538515 2.515069 4.586786 0.000000 5.262351 5.588158 2.886785 2.525372 4.286922 3.532760 2.487523 1.359059 4.564326 1.487336 0.000000 2.596442 8.764955 1.527147 2.553153 2.558612 3.788092 2.531968 3.300115 3.758910 3.119362 3.517823 0.000000 5.833220 5.070602 3.979063 2.650201 5.085002 3.323025 4.332981 1.517470 4.780032 3.809267 2.373605 4.606662 0.000000 6.682985 4.136592 4.339680 3.753172 5.728513 4.641675 3.891078 2.312045 5.858025 2.638935 1.469967 4.841489 2.397457 0.000000 6.968942 3.682123 4.833317 3.804402 6.113407 4.548954 4.764274 2.360309 5.965233 3.781945 2.339983 5.365431 1.511453 1.427881 0.000000 7.846599 3.615085 5.451582 5.073337 6.859611 5.941634 4.732063 3.676141 7.088314 3.283862 2.613115 5.847038 3.718634 1.391955 2.447764 0.000000 8.316370 2.469935 6.216816 5.137463 7.482618 5.783517 6.117144 3.728170 7.251621 5.042619 3.664745 6.690208 2.618216 2.456733 1.386811 2.859645 0.000000 9.070569 2.314914 6.708670 6.138623 8.107422 6.937253 6.085882 4.669349 8.206498 4.665904 3.830342 7.081813 4.285755 2.403338 2.793632 1.396983 2.473128 0.000000 9.254390 1.378979 7.008084 6.142638 8.354213 6.849658 6.646700 4.665782 8.255928 5.364018 4.210488 7.420538 3.838848 2.765256 2.377498 2.423258 1.407222 1.408791 0.000000 11.164356 1.446985 9.077030 7.985517 10.344107 8.541472 8.900129 6.593070 10.043093 7.708117 6.438206 9.475546 5.393929 5.070964 4.247692 4.839808 2.865649 3.658319 2.422708 0.000000 3.164794 7.819114 2.191279 1.118122 2.908839 2.180704 3.493658 2.136918 2.927796 3.901433 3.290246 2.596756 2.877545 4.362416 4.184900 5.706183 5.421200 6.670793 6.530791 8.192260 0.000000 2.057669 10.303069 2.238496 3.389837 1.108057 3.299394 2.575730 4.518448 2.216765 4.106046 4.783335 3.140178 5.916214 6.234396 6.798814 7.231875 8.174918 8.540703 8.930477 11.023828 3.967395 0.000000 4.028569 8.223279 3.410850 2.198531 3.351038 1.101000 4.294836 3.011994 2.197339 4.929149 4.215933 4.535028 3.338483 5.122073 4.718554 6.469464 5.809410 7.310761 7.011141 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0.06266 0.18230 0.25370 1.17422 0.81395 0.73851 0.56965 0.92503 0.92939 0.82360 0.11686 0.23165 0.28916 1.17431 0.81408 0.74779 0.53997 0.93802 0.90734 0.79666 0.10497 0.11946 0.24831 1.17443 0.81396 0.77751 0.28879 0.76961 0.95761 0.82239 -0.01592 -0.11582 0.19339 1.17432 0.81428 0.75137 0.67812 0.93647 0.75072 0.96562 0.20639 0.08015 0.18103 0.51130 0.26129 0.52248 0.26725 0.51785 0.26354 0.51570 0.24727 0.51570 0.26808 0.51634 0.26576 0.51682 0.26310 0.51305 0.27017 0.51099 0.25552 0.51243 0.27273 0.51571 0.26924 0.50832 0.23432 0.51647 0.26277 0.50778 0.25134 0.50698 0.25268 0.49838 0.17222 0.52036 0.23319 0.52103 0.21788 0.51516 0.23191 0.51759 0.26174 0.51457 0.24269 0.51766 0.26218 1.1959 -2.4997 1.2678 3.0473 -107.6354 -108.7038 -122.9122 6.3192 9.4028 2.0468 5.4484 4.3800 -9.8284 6.3192 9.4028 2.0468 9.0760 4.2266 1.9610 -26.1008 -80.3046 27.9522 -8.7965 -2.2188 0.2494 -4.3826 -7067.7567 -1165.4345 -494.8267 88.2947 194.7367 -77.8342 33.7815 -5.4744 28.8848 -1379.1026 -1484.1857 -287.2394 40.1344 -16.0907 -14.9561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:12,20,18,16,6,9,10,7,17,13,15,19,14,11,8,4,5,3,1,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:42OOCCCCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s4;s5s6;s7;s8s10;s3;s8;s11;s13s14;s14;s15;s16;s2s17s18;s2;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s1;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.527132 0.000000 2.443896 8.493766 0.000000 2.979303 7.601374 1.572896 0.000000 1.480685 9.841265 1.554426 2.435264 0.000000 3.127128 8.331082 2.515206 1.576696 2.474221 0.000000 3.806157 8.140962 1.561241 2.567556 2.538137 3.242132 0.000000 4.444746 6.114745 2.551804 1.506048 3.773164 2.595538 2.851236 0.000000 2.490086 9.628295 2.458726 2.506181 1.547954 1.560357 3.078259 3.739297 0.000000 5.028957 6.830370 2.589777 3.068869 3.934000 4.058522 1.549435 2.543470 4.366230 0.000000 5.215020 5.683383 2.909566 2.554884 4.313289 3.615206 2.512689 1.376643 4.450748 1.509747 0.000000 2.788441 8.793090 1.544822 2.585286 2.581205 3.856463 2.549574 3.291982 3.843758 3.095209 3.489121 0.000000 5.580649 5.144229 4.007281 2.689429 5.107036 3.429506 4.356550 1.525836 4.854976 3.838474 2.382387 4.597371 0.000000 6.600815 4.226107 4.364560 3.787536 5.760785 4.740084 3.926498 2.329560 5.768302 2.671436 1.475266 4.798712 2.396773 0.000000 6.796963 3.749398 4.871627 3.856588 6.154364 4.671324 4.804998 2.389279 5.976806 3.821070 2.356420 5.342208 1.523876 1.427118 0.000000 7.835732 3.695561 5.494225 5.128343 6.915639 6.059878 4.787236 3.716272 6.976795 3.327504 2.636780 5.810489 3.739323 1.414827 2.458666 0.000000 8.142451 2.502846 6.273021 5.210794 7.544282 5.930573 6.174902 3.776138 7.298908 5.095041 3.696394 6.677661 2.654054 2.471267 1.405091 2.864735 0.000000 9.028478 2.383837 6.764111 6.208264 8.176101 7.075453 6.153885 4.721417 8.137772 4.723199 3.867179 7.053681 4.317339 2.437261 2.812935 1.410323 2.472083 0.000000 9.162464 1.409545 7.091757 6.242037 8.447390 7.021142 6.738168 4.744026 8.276994 5.447354 4.274064 7.424127 3.897508 2.820677 2.424510 2.455902 1.422273 1.419117 0.000000 10.983131 1.461957 9.155035 8.071529 10.425536 8.698997 8.995719 6.659277 10.112409 7.805288 6.506425 9.476786 5.435154 5.135289 4.289443 4.908242 2.886374 3.723782 2.454734 0.000000 2.794441 7.934468 2.172229 1.109235 2.832608 2.183756 3.481329 2.147383 3.092170 3.922571 3.314088 2.625200 2.914759 4.391838 4.234262 5.757477 5.494619 6.737452 6.627759 8.271687 0.000000 2.126299 10.562408 2.225283 3.428415 1.111295 3.439873 2.696760 4.625647 2.223879 4.211736 4.918046 3.011328 6.044615 6.389109 6.960623 7.413707 8.362478 8.741701 9.156456 11.245436 3.892003 0.000000 3.323277 8.687283 3.342435 2.216697 3.131120 1.104026 4.288125 3.216078 2.214949 5.046502 4.428992 4.474623 3.671427 5.415273 5.080383 6.789158 6.225693 7.684989 7.445165 8.879483 2.316468 4.155188 0.000000 4.181973 7.796926 3.187588 2.223067 3.321776 1.104900 3.448628 2.636052 2.211770 4.041189 3.480900 4.608417 3.270841 4.408200 4.321416 5.651519 5.496346 6.591641 6.526325 8.178075 3.012089 4.139778 1.780494 0.000000 4.046326 9.004519 2.192331 3.527501 2.814974 4.144591 1.108108 3.917495 3.630929 2.188892 3.463229 2.771815 5.428438 4.811679 5.807427 5.494409 7.155756 6.897035 7.614371 9.936795 4.323262 2.532704 5.168140 4.420235 0.000000 4.128866 8.243598 2.198308 2.802487 2.703152 2.930770 1.107344 3.084782 2.681924 2.165353 2.859114 3.508341 4.475674 4.160226 4.948892 5.020790 6.279926 6.330255 6.864349 9.062748 3.852882 2.846070 4.032867 2.872388 1.782453 0.000000 3.414755 9.674069 2.917223 3.145619 2.186103 2.208413 2.954728 4.088831 1.105761 4.256697 4.529339 4.392722 5.250592 5.807610 6.174783 6.883500 7.477579 8.071350 8.329457 10.252884 3.952475 2.432913 3.025998 2.362833 3.408334 2.226552 0.000000 2.636501 10.529103 3.417830 3.376847 2.210620 2.232147 4.153522 4.681694 1.106727 5.469767 5.507317 4.650633 5.649732 6.788568 6.876279 8.029491 8.154938 9.149803 9.205239 10.920080 3.720922 2.737248 2.401303 2.880071 4.606112 3.741206 1.774794 0.000000 5.300499 7.053926 2.971838 3.653277 4.388660 4.867381 2.198050 3.172693 5.116179 1.109711 2.157621 2.898102 4.387879 3.084030 4.272764 3.528380 5.469849 4.896567 5.711323 8.081077 4.292678 4.585182 5.791339 5.002443 2.456195 3.079736 5.113097 6.192811 0.000000 5.933832 6.779081 3.533564 3.990108 4.703687 4.737185 2.186744 3.350720 4.965001 1.108475 2.163119 4.138318 4.484177 2.901415 4.198488 3.163159 5.332026 4.545635 5.456966 7.871378 4.928781 4.835423 5.773748 4.506222 2.584391 2.415121 4.621061 6.063523 1.769744 0.000000 3.218909 9.513109 2.201353 3.551646 2.931553 4.673655 2.746295 4.215948 4.356472 3.379169 4.158037 1.106907 5.589475 5.467225 6.197456 6.309583 7.527207 7.615057 8.144619 10.300162 3.697605 2.946599 5.369222 5.387636 2.507557 3.757846 4.750365 5.134379 2.993566 4.276881 0.000000 2.350367 9.373564 2.187194 2.874991 2.757483 4.035102 3.508312 3.811626 4.033060 4.130661 4.302153 1.101836 4.932158 5.549871 5.871257 6.651256 7.164530 7.814471 8.036172 9.926699 2.494432 3.305957 4.402966 4.951414 3.745189 4.349666 4.792262 4.633409 3.956000 5.196060 1.786168 0.000000 3.777490 7.940960 2.194122 2.801654 3.532274 4.296345 2.865194 2.997492 4.601411 2.815302 3.005524 1.104870 4.146918 4.112974 4.679452 5.045791 5.940070 6.226343 6.605157 8.653983 2.812912 4.021651 4.904179 4.905345 3.222736 3.877412 5.100085 5.483474 2.396046 3.885194 1.789489 1.791983 0.000000 5.821814 5.465259 4.493226 3.031378 5.336340 3.238677 4.847656 2.196734 4.763595 4.534814 3.149533 5.321325 1.109636 3.168424 2.195373 4.440852 3.026626 4.900522 4.332865 5.581027 3.293809 6.307063 3.301385 2.872267 5.952849 4.730159 5.125057 5.430041 5.243468 5.074325 6.323618 5.591799 5.036601 0.000000 5.610704 5.466159 4.350706 3.016043 5.421971 3.898633 4.989106 2.192459 5.323324 4.529015 3.145516 4.654435 1.109425 3.164575 2.195289 4.437031 3.029525 4.898532 4.333363 5.581227 2.817257 6.421151 3.911716 3.986663 6.009545 5.257989 5.896619 6.022351 4.885683 5.307147 5.708728 4.775566 4.144443 1.775317 0.000000 0.990045 11.337407 3.304214 3.741749 2.024254 3.517109 4.540027 5.241212 2.637621 5.862389 6.058218 3.759734 6.316251 7.442685 7.590487 8.693151 8.922080 9.879082 9.980364 11.748691 3.570867 2.430041 3.555965 4.541567 4.719187 4.695494 3.530046 2.369165 6.200421 6.701349 4.089750 3.297099 4.765247 6.425579 6.359125 0.000000 8.003759 4.556530 5.582056 5.517216 6.990319 6.465382 4.642902 4.250518 7.171544 3.129982 2.965174 5.839094 4.587349 2.191439 3.460182 1.095883 3.960564 2.172913 3.445881 5.864665 6.225286 7.332362 7.307170 6.088537 5.159165 4.922066 6.973305 8.260470 3.190698 2.713469 6.152125 6.783786 5.113855 5.308029 5.302671 8.864951 0.000000 8.509468 2.793563 6.864403 5.634906 8.039940 6.232721 6.944155 4.327006 7.699730 5.995400 4.531030 7.279723 2.948703 3.463462 2.176810 3.959441 1.094718 3.469242 2.200071 2.583514 5.773103 8.938511 6.341849 5.816056 7.969291 7.011041 7.964545 8.457083 6.394669 6.306829 8.207205 7.635160 6.581424 3.070147 3.075774 9.239768 5.055280 0.000000 9.997116 2.546143 7.678956 7.229044 9.101128 8.096744 6.950808 5.760068 9.095780 5.470610 4.805983 7.916760 5.411404 3.441536 3.906654 2.190547 3.446744 1.094406 2.161828 4.005281 7.781353 9.597287 8.743098 7.587005 7.599046 7.128619 8.963467 10.126479 5.554235 5.146587 8.388671 8.721186 7.066679 5.978282 5.975839 10.856721 2.524796 4.352824 0.000000 10.669829 2.133473 8.969420 7.850697 10.250440 8.578354 8.980235 6.499223 10.026155 7.828201 6.477292 9.161585 5.207630 5.190504 4.216201 5.141016 2.872007 4.094233 2.779084 1.108214 7.907226 11.117928 8.678938 8.183316 9.928657 9.144938 10.282484 10.807145 8.022507 8.042209 10.023277 9.512741 8.308659 5.439267 5.135653 11.449237 6.137617 2.378903 4.504861 0.000000 12.074622 2.047497 10.217030 9.161010 11.503402 9.785191 10.006635 7.736640 11.189936 8.768945 7.521069 10.513035 6.533208 6.113304 5.356124 5.728171 3.960573 4.430991 3.333396 1.100217 9.365524 12.306159 9.969021 9.239683 10.922446 10.069961 11.301944 12.002210 9.009714 8.771552 11.309945 10.977134 9.662851 6.668424 6.668370 12.845469 6.603845 3.677030 4.470246 1.804492 0.000000 10.786354 2.133770 9.043049 7.858770 10.206728 8.295793 8.903606 6.502958 9.737093 7.834452 6.481965 9.526613 5.209615 5.195754 4.218725 5.147495 2.871419 4.099797 2.781353 1.108184 8.094450 11.053515 8.418090 7.694732 9.896529 8.849006 9.854374 10.484349 8.252255 7.890615 10.394930 9.957640 8.798861 5.137245 5.440834 11.488794 6.145491 2.373130 4.511192 1.808716 1.804415 0.000000 0.9776514 0.1567309 0.1456246 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= 234 235 235 235 235 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 11863 LenP2D= 38330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.46D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 235 235 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -848.022224138183 -848.128587046967 -0.106362908783 -848.378624170869 -0.250037123902 -848.389405314028 -0.010781143159 -848.405854038604 -0.016448724577 -848.407576507176 -0.001722468572 -848.407639726982 -0.000063219806 -848.407658977135 -0.000019250153 -848.407661211875 -0.000002234739 -848.407420815911 0.000240395963 -848.407425807676 -0.000004991765 -848.407424669104 0.000001138573 -848.407426033289 -0.000001364186 -848.407426064120 -0.000000030831 -848.407426064920 -0.000000000800 -848.407426065088 -0.000000000168 -848.407426065117 -0.000000000029 -848.407426065094 0.000000000023 -848.407426065 18 8.449183943499e+02 -5.083979035107e+03 1.836713124727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. 4.70494724e-01 -9.83476274e-01 4.98799310e-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 8 8 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 0.006413340 -0.001278547 -0.023515913 -0.014512865 0.002111057 0.000445313 0.005520952 -0.001294333 0.005349483 0.004811980 0.001018802 -0.003222841 -0.001316038 0.003219624 -0.000510713 -0.003529001 -0.007544132 0.005207500 -0.000606048 -0.000302206 0.004393088 0.001035819 -0.011392129 -0.005769553 0.003176919 -0.001985790 0.010149935 0.002441187 0.010052273 -0.000408026 -0.010468560 0.005501778 0.001260780 0.001601470 -0.001320599 -0.007784713 0.000924681 0.002361864 0.000429875 0.011834067 -0.015111224 -0.002521689 0.007074662 0.002730886 0.000421136 -0.001288932 0.011475157 0.001902684 -0.002459905 0.000894152 0.000288224 0.004593862 0.002270746 0.000286616 -0.004171691 0.009276613 0.001624481 -0.009318803 0.010378096 0.001725944 0.001314174 0.002464141 0.003820996 -0.004591959 0.002886838 0.004525072 -0.000838083 -0.003002983 0.000370898 -0.001200025 0.001972830 -0.000520576 0.002289058 0.000122828 -0.000826781 -0.000770102 -0.000408177 0.001301406 0.000319665 0.000015393 0.003210415 0.000987178 0.000426252 -0.002069680 0.000293622 0.001001004 0.000828420 -0.000060211 0.000443604 -0.000139762 0.003213418 0.006474318 0.000266606 -0.000721194 -0.000998899 0.000198811 -0.007101213 0.001741889 -0.001771373 -0.000020662 -0.002408590 0.001358356 0.000444090 -0.001645470 -0.001845357 0.011974311 -0.005308497 0.005468038 0.000931134 0.005149922 0.000768892 -0.002906671 -0.007867681 -0.001209797 -0.004648867 0.001336102 0.000248735 0.001126387 -0.006969453 -0.006676700 -0.002981459 -0.007756685 -0.001212667 0.001190315 -0.008730774 0.004154437 0.023515913 0.005168301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -848.419339832245 -848.419385399235 -0.000045566990 -848.419385960084 -0.000000560849 -848.419235926681 0.000150033403 -848.419240123983 -0.000004197302 -848.419236817406 0.000003306577 -848.419241239089 -0.000004421683 -848.419241331535 -0.000000092446 -848.419241331772 -0.000000000236 -848.419241331811 -0.000000000039 -848.419241331841 -0.000000000030 -848.419241332 11 8.440653429976e+02 -5.062028376103e+03 1.826211944628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.782546 -18.753129 -9.952576 -9.944746 -9.942570 -9.903551 -9.902401 -9.898279 -9.897387 -9.895118 -9.894984 -9.894302 -9.892667 -9.892570 -9.891652 -9.891297 -9.890503 -9.889592 -9.889496 -9.865067 -0.957126 -0.920643 -0.794056 -0.765643 -0.731149 -0.703408 -0.676039 -0.666966 -0.655930 -0.638166 -0.614130 -0.596979 -0.585333 -0.553226 -0.535671 -0.517850 -0.502137 -0.489451 -0.459717 -0.447406 -0.437707 -0.430496 -0.422115 -0.407478 -0.405310 -0.400162 -0.391773 -0.388253 -0.381191 -0.371136 -0.365499 -0.354347 -0.347791 -0.336786 -0.333462 -0.328704 -0.321412 -0.316262 -0.310363 -0.306130 -0.299877 -0.295684 -0.284548 -0.279253 -0.272219 -0.270357 -0.263033 -0.257374 -0.249132 -0.218161 -0.213453 -0.209909 -0.160745 -0.035003 -0.026773 0.029224 0.043355 0.050809 0.078462 0.084300 0.093469 0.094833 0.098907 0.101597 0.105065 0.119266 0.121295 0.129482 0.131796 0.134415 0.143846 0.147456 0.151833 0.156160 0.160769 0.171671 0.172252 0.176222 0.180912 0.183195 0.187758 0.188305 0.196180 0.202271 0.205235 0.208838 0.212688 0.218319 0.224214 0.234961 0.236444 0.237579 0.242671 0.247176 0.266418 0.269687 0.272983 0.277239 0.287242 0.289217 0.298825 0.303391 0.308209 0.314360 0.317070 0.326689 0.330139 0.334063 0.346279 0.353331 0.360618 0.362038 0.373608 0.375554 0.383248 0.386994 0.393249 0.394638 0.404080 0.412581 0.420675 0.424327 0.426651 0.432301 0.440741 0.447327 0.456078 0.461258 0.464467 0.472669 0.488165 0.489007 0.508184 0.513345 0.515599 0.532481 0.540522 0.556130 0.560895 0.575703 0.586041 0.600200 0.608583 0.619318 0.628327 0.641454 0.647927 0.652703 0.668355 0.684568 0.689321 0.722914 0.747465 0.758233 0.772151 0.794685 0.803304 0.816744 0.828880 0.857738 0.875875 0.896270 0.903533 0.916296 0.938198 0.949540 0.955557 0.980806 0.993303 1.000247 1.002876 1.010778 1.028475 1.031570 1.054014 1.055979 1.074491 1.091448 1.099623 1.106643 1.120629 1.134834 1.142334 1.159765 1.185620 1.189185 1.200321 1.203781 1.220514 1.222845 1.241381 1.249651 1.281651 1.293695 1.307083 1.342065 1.360782 1.435845 1.444690 1.475292 1.523763 1.584650 1.771689 1.797669 22.330280 22.484909 22.518248 22.531186 22.595211 22.601071 22.623086 22.641195 22.644561 22.670739 22.678874 22.695848 22.712710 22.719519 22.750738 22.769792 22.806838 22.854148 41.542521 41.568719 29.116582 29.118183 15.957147 15.958380 15.959630 15.958701 15.953037 15.955437 15.953317 15.954561 15.957128 15.956713 15.952319 15.956786 15.952409 15.954783 15.953846 15.957130 15.957884 15.955908 2.537021 2.503955 1.437870 1.425249 1.541087 1.395999 1.554133 1.607586 1.472203 1.544230 1.519314 1.683733 1.420557 1.419620 1.475366 1.474177 1.550701 1.371351 1.393605 1.281666 1.477252 1.286460 1.060395 1.189710 1.142594 1.281825 1.182536 0.943925 1.278028 1.233289 1.197472 1.396645 1.173338 1.327312 1.287625 1.134121 1.153518 1.289108 1.463681 1.364657 1.356806 1.526592 1.510325 1.415361 1.652329 1.654866 1.535152 1.556847 1.532877 1.474809 1.971669 1.398972 1.533271 1.522033 1.411716 1.585511 1.391701 1.861622 1.151288 1.326485 1.120410 1.158765 1.178912 1.188629 1.286978 1.355141 1.254492 1.260785 1.444905 1.222621 1.301295 1.272777 1.385346 1.229021 1.341187 1.187081 1.186407 1.524179 1.016095 1.331521 1.240437 1.531205 1.460897 1.264288 1.282982 1.465907 1.571465 1.452506 1.442323 1.275125 1.196569 1.380271 1.421564 1.382961 1.437461 1.785892 1.510389 1.519778 1.578870 1.492303 1.707934 1.478874 1.880825 1.724769 1.663345 1.396556 1.612408 1.524520 1.978856 1.564074 1.524241 1.557463 1.872082 1.894616 2.067497 1.958212 2.206100 1.552635 1.740112 2.140388 1.554143 2.235132 2.016843 2.062685 2.106893 2.434777 1.958112 1.992032 2.142421 2.106144 1.822661 1.860929 2.422149 2.101572 2.139904 2.054560 1.882199 2.124479 2.183487 1.970509 1.992220 2.041669 1.840272 2.461534 2.250593 2.975718 2.673035 2.037215 2.003699 2.305436 2.280671 2.246408 2.284154 2.782461 2.329014 2.383621 2.711564 2.331623 2.740111 2.658936 2.484354 2.640184 2.972062 3.061882 2.827770 2.899926 3.012468 2.924570 3.013928 2.889367 2.918868 2.933476 2.894485 2.984350 2.516330 2.728502 2.825404 2.757292 2.755525 2.690037 2.909895 2.799481 2.797198 2.709843 2.825961 2.772817 2.707806 2.773890 2.779614 2.838967 2.760939 2.918486 3.037187 2.999676 3.057220 2.827555 2.929053 2.878146 2.967355 2.924222 2.974633 3.213269 4.963352 5.369470 57.411435 57.416026 57.391785 57.411047 57.406214 57.408872 57.410427 57.411293 57.404711 57.413457 57.378278 57.399086 57.381994 57.391986 57.393062 57.399741 57.389731 57.392719 105.847209 105.841505 8.440653429976D+02 PT9017.900S Mon Mar 5 20:42:55 2018 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 O O 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 -0.458013 -0.261644 0.409699 -0.278808 -0.169101 -0.543870 -0.552776 0.218215 -0.482677 -0.537902 0.156529 -0.806868 -0.707024 0.167822 0.309696 -0.416402 -0.612019 -0.390901 0.334067 -0.538481 0.227413 0.210273 0.218605 0.237034 0.216218 0.217902 0.220077 0.216775 0.233483 0.214839 0.215047 0.257361 0.220760 0.240883 0.240341 0.329405 0.246452 0.261090 0.252929 0.220674 0.242738 0.220157 0.00000 -9.90355 -9.90240 -9.89828 -9.89739 -9.89512 -9.89498 -9.89430 -9.89267 -9.89257 -9.89165 -9.89130 -9.89050 -9.88959 -9.88950 -9.86507 -0.95713 -0.92064 -0.79406 -0.76564 -0.73115 -0.70341 -0.67604 -0.66697 -0.65593 -0.63817 -0.61413 -0.59698 -0.58533 -0.55323 -0.53567 -0.51785 -0.50214 -0.48945 -0.45972 -0.44741 -0.43771 -0.43050 -0.42211 -0.40748 -0.40531 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13235 0.85945 0.94292 0.92977 1.10432 1.20668 1.12448 0.32761 0.41807 0.41993 1.13233 0.85936 0.94500 0.90219 1.04133 1.07985 1.30720 0.26498 0.26177 0.47542 1.17439 0.81392 0.72423 0.50879 0.84264 0.85836 0.86518 -0.04347 -0.06944 -0.06937 1.17430 0.81392 0.71552 0.67987 0.87014 0.86823 0.89055 0.02374 0.10471 0.13009 1.17451 0.81396 0.74082 0.59840 0.88340 0.85985 0.77970 0.17749 0.09383 0.03586 1.17433 0.81417 0.72435 0.64074 0.86316 0.90262 0.87794 0.13480 0.18136 0.15223 1.17430 0.81412 0.71938 0.66634 0.86858 0.89055 0.89539 0.13175 0.17370 0.19577 1.17438 0.81377 0.74336 0.48652 0.89454 0.89725 0.77948 -0.09181 -0.07772 0.22141 1.17432 0.81417 0.72593 0.62290 0.87665 0.88320 0.89371 0.16904 0.20979 0.18640 1.17423 0.81417 0.71925 0.65503 0.86710 0.89572 0.92114 0.10176 0.17155 0.20719 1.17436 0.81372 0.74800 0.42140 0.89460 0.91077 0.78744 -0.09265 -0.03694 0.22067 1.17422 0.81426 0.72136 0.73150 0.92710 0.91732 0.87295 0.22988 0.24778 0.17359 1.17422 0.81410 0.71953 0.69685 0.86406 0.91341 0.92026 0.16451 0.18516 0.24722 1.17433 0.81371 0.74911 0.48507 0.91260 0.91018 0.79384 -0.03984 -0.17572 0.20880 1.17438 0.81372 0.75124 0.43565 0.91273 0.90075 0.76896 -0.10234 -0.14066 0.18851 1.17436 0.81402 0.74792 0.55259 0.91364 0.93294 0.77322 0.06930 0.17667 0.25704 1.17427 0.81397 0.73801 0.58574 0.91399 0.92105 0.81690 0.10992 0.22109 0.29085 1.17434 0.81411 0.74775 0.54799 0.93135 0.90187 0.79314 0.09613 0.11374 0.25026 1.17447 0.81400 0.77472 0.31596 0.75735 0.94706 0.82034 -0.01126 -0.11314 0.19497 1.17435 0.81432 0.74794 0.68463 0.94011 0.74109 0.95403 0.21390 0.08111 0.18467 0.51360 0.24175 0.51905 0.26302 0.51670 0.26391 0.51523 0.25683 0.51465 0.27668 0.51670 0.26228 0.51432 0.25661 0.51376 0.26746 0.51147 0.25757 0.51193 0.27302 0.51147 0.28477 0.50801 0.23154 0.51182 0.26164 0.50550 0.25582 0.50503 0.25403 0.49097 0.17635 0.51661 0.24278 0.51594 0.23205 0.51210 0.24245 0.51200 0.26956 0.51331 0.24385 0.51211 0.27016 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 O O 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 -0.465587 -0.269440 0.394770 -0.271073 -0.157806 -0.465687 -0.529869 0.158806 -0.556116 -0.527121 0.158616 -0.809954 -0.699329 0.167921 0.297073 -0.411706 -0.585785 -0.370671 0.325535 -0.536148 0.244646 0.217933 0.219386 0.227934 0.208674 0.221021 0.229066 0.218785 0.230965 0.215049 0.203757 0.260450 0.226540 0.238679 0.240933 0.332689 0.240604 0.252010 0.245449 0.218434 0.242836 0.217730 0.00000 6.03912808e-01 -8.34702181e-01 4.99170989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5350 -2.1216 1.2688 2.9098 -107.9953 -108.3536 -123.6631 8.0954 9.8439 1.7399 5.3420 4.9838 -10.3258 8.0954 9.8439 1.7399 17.5399 6.1360 2.4294 -23.8636 -80.4315 23.9853 -10.0169 -0.2298 1.2904 -9.6768 -7190.7928 -1172.9150 -538.9805 147.6999 199.3862 -56.2816 15.7934 -7.5591 10.4393 -1347.5441 -1515.8194 -295.5231 24.4718 -13.9276 -2.3529 0 -848.4192413 6.682E-9 1.865E-5 3.9716552,3.7053109,-7.6769661,6.0187015,7.3187274,1.2935502 C01 [X(C18H22O2)] 0.6039128 -0.8347022 0.499171 @ -0.000001520 0.000000132 -0.000016427 -0.000004693 -0.000008011 0.000011726 0.000039682 -0.000038481 0.000035907 0.000033935 0.000047234 -0.000020547 -0.000024116 0.000000538 -0.000053353 0.000007480 -0.000034193 0.000006739 -0.000026487 0.000021735 0.000000826 -0.000025089 -0.000030669 -0.000018322 0.000009444 0.000085685 0.000029209 -0.000011171 0.000016159 0.000005587 0.000033137 -0.000008940 -0.000005115 -0.000017779 -0.000005009 -0.000011120 -0.000006490 -0.000002433 0.000058314 0.000001159 0.000000191 -0.000000126 0.000008340 -0.000000915 -0.000035972 0.000001477 0.000002563 0.000015748 -0.000009374 -0.000009047 0.000009613 0.000000739 0.000007345 0.000000548 0.000009340 -0.000005992 0.000004624 0.000000030 0.000006834 -0.000007189 -0.000001616 0.000014277 0.000013834 0.000029556 -0.000001631 -0.000004974 -0.000046421 -0.000012037 0.000009153 -0.000000091 -0.000021277 -0.000014327 0.000005987 -0.000012412 -0.000011539 0.000018677 0.000019728 0.000010436 0.000004646 -0.000025134 -0.000023746 -0.000004190 0.000033661 0.000040102 -0.000005301 0.000002806 -0.000008414 -0.000004333 0.000008352 -0.000013614 0.000007414 -0.000005836 -0.000012582 -0.000002995 -0.000003280 0.000000259 -0.000004150 -0.000000438 0.000003619 -0.000006079 -0.000012715 -0.000004618 0.000000780 0.000003767 -0.000004500 -0.000006626 -0.000012264 0.000005966 0.000001330 0.000001307 -0.000015127 -0.000000994 -0.000000534 0.000005990 -0.000002298 -0.000002909 -0.000009614 -0.000003576 -0.000010011 0.000008227 0.000000630 -0.000006161 0.000004080 0.000001606 -0.000001983 0.000010720 248.19139999999987 AuxInfo=1/0/N:12,20,18,16,6,9,10,7,17,13,15,19,14,11,8,4,5,3,1,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:42OOCCCCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s4;s5s6;s7;s8s10;s3;s8;s11;s13s14;s14;s15;s16;s2s17s18;s2;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s1;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000264904 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:12,20,18,16,6,9,10,7,17,13,15,19,14,11,8,4,5,3,1,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:42OOCCCCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s4;s5s6;s7;s8s10;s3;s8;s11;s13s14;s14;s15;s16;s2s17s18;s2;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s1;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4256.inp" -scrdir="/scratch/" chk=000264904-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 000264904 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 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000117 0.000025 0.008024 0.001862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.332289e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1543.3318641772 244 568 244 73 73 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 42 42 42 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 0 248.19139999999987 AuxInfo=1/0/N:12,20,18,16,6,9,10,7,17,13,15,19,14,11,8,4,5,3,1,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:42OOCCCCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s4;s5s6;s7;s8s10;s3;s8;s11;s13s14;s14;s15;s16;s2s17s18;s2;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s1;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.527133 0.000000 2.443895 8.493767 0.000000 2.979304 7.601374 1.572895 0.000000 1.480685 9.841266 1.554426 2.435264 0.000000 3.127128 8.331083 2.515206 1.576697 2.474220 0.000000 3.806157 8.140962 1.561241 2.567555 2.538137 3.242132 0.000000 4.444746 6.114745 2.551804 1.506047 3.773164 2.595538 2.851236 0.000000 2.490085 9.628295 2.458725 2.506180 1.547953 1.560357 3.078259 3.739297 0.000000 5.028957 6.830370 2.589777 3.068869 3.934000 4.058523 1.549435 2.543471 4.366230 0.000000 5.215020 5.683383 2.909567 2.554883 4.313289 3.615207 2.512689 1.376644 4.450747 1.509747 0.000000 2.788441 8.793090 1.544822 2.585286 2.581205 3.856464 2.549574 3.291982 3.843758 3.095209 3.489120 0.000000 5.580648 5.144230 4.007280 2.689429 5.107035 3.429506 4.356550 1.525836 4.854976 3.838474 2.382387 4.597371 0.000000 6.600815 4.226107 4.364560 3.787536 5.760786 4.740084 3.926498 2.329560 5.768302 2.671436 1.475266 4.798712 2.396773 0.000000 6.796964 3.749398 4.871627 3.856588 6.154365 4.671325 4.804998 2.389279 5.976806 3.821070 2.356420 5.342209 1.523878 1.427118 0.000000 7.835733 3.695561 5.494226 5.128343 6.915640 6.059879 4.787236 3.716272 6.976795 3.327504 2.636780 5.810489 3.739324 1.414827 2.458665 0.000000 8.142451 2.502847 6.273021 5.210794 7.544282 5.930573 6.174901 3.776138 7.298908 5.095041 3.696394 6.677661 2.654054 2.471267 1.405090 2.864735 0.000000 9.028478 2.383837 6.764110 6.208263 8.176101 7.075453 6.153884 4.721417 8.137771 4.723199 3.867178 7.053680 4.317340 2.437261 2.812935 1.410322 2.472083 0.000000 9.162464 1.409546 7.091757 6.242036 8.447390 7.021143 6.738168 4.744026 8.276994 5.447353 4.274064 7.424127 3.897509 2.820677 2.424509 2.455902 1.422273 1.419117 0.000000 10.983131 1.461957 9.155035 8.071529 10.425535 8.698997 8.995719 6.659276 10.112409 7.805288 6.506425 9.476786 5.435154 5.135288 4.289442 4.908241 2.886374 3.723782 2.454734 0.000000 2.794441 7.934468 2.172229 1.109235 2.832609 2.183756 3.481329 2.147382 3.092169 3.922571 3.314088 2.625201 2.914758 4.391838 4.234263 5.757476 5.494619 6.737451 6.627758 8.271686 0.000000 2.126298 10.562408 2.225283 3.428414 1.111294 3.439872 2.696760 4.625647 2.223878 4.211736 4.918046 3.011328 6.044614 6.389109 6.960623 7.413707 8.362477 8.741700 9.156455 11.245436 3.892003 0.000000 3.323277 8.687284 3.342434 2.216697 3.131120 1.104026 4.288125 3.216078 2.214949 5.046503 4.428992 4.474623 3.671426 5.415274 5.080384 6.789159 6.225693 7.684989 7.445166 8.879483 2.316469 4.155187 0.000000 4.181973 7.796926 3.187588 2.223067 3.321776 1.104900 3.448628 2.636052 2.211771 4.041190 3.480901 4.608417 3.270840 4.408200 4.321416 5.651519 5.496345 6.591641 6.526325 8.178075 3.012089 4.139778 1.780494 0.000000 4.046326 9.004520 2.192332 3.527500 2.814974 4.144591 1.108108 3.917495 3.630928 2.188892 3.463229 2.771815 5.428438 4.811680 5.807428 5.494410 7.155756 6.897034 7.614371 9.936794 4.323262 2.532704 5.168140 4.420236 0.000000 4.128866 8.243598 2.198308 2.802486 2.703152 2.930770 1.107345 3.084782 2.681923 2.165354 2.859114 3.508341 4.475674 4.160226 4.948892 5.020790 6.279926 6.330255 6.864348 9.062748 3.852882 2.846070 4.032867 2.872388 1.782453 0.000000 3.414754 9.674069 2.917222 3.145618 2.186102 2.208413 2.954728 4.088831 1.105760 4.256698 4.529339 4.392721 5.250592 5.807610 6.174783 6.883500 7.477579 8.071349 8.329457 10.252883 3.952474 2.432912 3.025998 2.362833 3.408333 2.226552 0.000000 2.636501 10.529103 3.417829 3.376846 2.210619 2.232146 4.153522 4.681693 1.106727 5.469767 5.507316 4.650632 5.649731 6.788568 6.876279 8.029491 8.154938 9.149802 9.205239 10.920079 3.720922 2.737247 2.401302 2.880071 4.606111 3.741206 1.774793 0.000000 5.300499 7.053925 2.971838 3.653276 4.388660 4.867381 2.198049 3.172693 5.116178 1.109710 2.157620 2.898101 4.387879 3.084030 4.272764 3.528379 5.469848 4.896566 5.711323 8.081077 4.292677 4.585182 5.791339 5.002443 2.456196 3.079736 5.113096 6.192810 0.000000 5.933832 6.779082 3.533565 3.990108 4.703686 4.737186 2.186744 3.350720 4.965001 1.108475 2.163119 4.138317 4.484177 2.901416 4.198488 3.163159 5.332026 4.545635 5.456966 7.871378 4.928780 4.835423 5.773748 4.506223 2.584391 2.415121 4.621061 6.063522 1.769744 0.000000 3.218909 9.513109 2.201353 3.551646 2.931553 4.673656 2.746295 4.215948 4.356472 3.379168 4.158036 1.106907 5.589475 5.467225 6.197456 6.309583 7.527207 7.615056 8.144619 10.300161 3.697605 2.946600 5.369222 5.387636 2.507557 3.757846 4.750365 5.134378 2.993566 4.276881 0.000000 2.350366 9.373564 2.187194 2.874991 2.757483 4.035102 3.508312 3.811626 4.033059 4.130662 4.302153 1.101837 4.932158 5.549872 5.871258 6.651257 7.164530 7.814472 8.036172 9.926699 2.494432 3.305957 4.402967 4.951414 3.745190 4.349666 4.792262 4.633408 3.956001 5.196060 1.786169 0.000000 3.777490 7.940961 2.194123 2.801655 3.532275 4.296346 2.865194 2.997493 4.601411 2.815302 3.005524 1.104870 4.146918 4.112975 4.679453 5.045791 5.940070 6.226343 6.605157 8.653983 2.812912 4.021651 4.904180 4.905345 3.222736 3.877412 5.100085 5.483473 2.396045 3.885194 1.789489 1.791983 0.000000 5.821813 5.465260 4.493226 3.031378 5.336340 3.238677 4.847656 2.196734 4.763595 4.534815 3.149533 5.321325 1.109636 3.168425 2.195374 4.440853 3.026627 4.900522 4.332866 5.581027 3.293809 6.307062 3.301385 2.872266 5.952849 4.730159 5.125057 5.430040 5.243468 5.074326 6.323618 5.591799 5.036602 0.000000 5.610705 5.466159 4.350705 3.016043 5.421971 3.898633 4.989105 2.192458 5.323324 4.529015 3.145515 4.654435 1.109424 3.164575 2.195289 4.437031 3.029524 4.898531 4.333363 5.581227 2.817257 6.421150 3.911717 3.986663 6.009545 5.257988 5.896618 6.022351 4.885682 5.307146 5.708728 4.775567 4.144443 1.775317 0.000000 0.990045 11.337408 3.304214 3.741749 2.024255 3.517109 4.540027 5.241212 2.637621 5.862389 6.058218 3.759735 6.316250 7.442685 7.590488 8.693151 8.922080 9.879082 9.980364 11.748691 3.570867 2.430041 3.555965 4.541567 4.719187 4.695495 3.530046 2.369165 6.200422 6.701349 4.089751 3.297098 4.765247 6.425579 6.359125 0.000000 8.003758 4.556530 5.582057 5.517216 6.990319 6.465383 4.642901 4.250518 7.171544 3.129981 2.965174 5.839094 4.587350 2.191439 3.460181 1.095883 3.960564 2.172913 3.445881 5.864665 6.225286 7.332362 7.307170 6.088537 5.159165 4.922067 6.973305 8.260469 3.190698 2.713469 6.152124 6.783786 5.113855 5.308030 5.302670 8.864951 0.000000 8.509468 2.793563 6.864403 5.634906 8.039940 6.232721 6.944154 4.327005 7.699730 5.995400 4.531030 7.279723 2.948704 3.463462 2.176810 3.959441 1.094719 3.469242 2.200072 2.583514 5.773103 8.938511 6.341849 5.816056 7.969291 7.011041 7.964545 8.457082 6.394669 6.306829 8.207205 7.635161 6.581424 3.070148 3.075773 9.239768 5.055280 0.000000 9.997116 2.546143 7.678956 7.229043 9.101128 8.096745 6.950807 5.760069 9.095780 5.470610 4.805983 7.916760 5.411405 3.441536 3.906654 2.190547 3.446744 1.094407 2.161828 4.005281 7.781353 9.597287 8.743098 7.587005 7.599046 7.128619 8.963467 10.126478 5.554235 5.146587 8.388671 8.721186 7.066679 5.978283 5.975838 10.856721 2.524796 4.352825 0.000000 10.669829 2.133473 8.969420 7.850697 10.250440 8.578354 8.980234 6.499223 10.026155 7.828201 6.477293 9.161585 5.207631 5.190504 4.216200 5.141016 2.872007 4.094233 2.779084 1.108214 7.907226 11.117928 8.678938 8.183316 9.928657 9.144938 10.282484 10.807144 8.022506 8.042209 10.023277 9.512741 8.308660 5.439267 5.135653 11.449237 6.137616 2.378903 4.504861 0.000000 12.074622 2.047498 10.217030 9.161010 11.503402 9.785191 10.006634 7.736640 11.189936 8.768945 7.521069 10.513035 6.533209 6.113304 5.356124 5.728171 3.960573 4.430992 3.333396 1.100217 9.365523 12.306159 9.969021 9.239683 10.922446 10.069961 11.301944 12.002210 9.009713 8.771552 11.309945 10.977134 9.662851 6.668424 6.668369 12.845470 6.603845 3.677030 4.470246 1.804491 0.000000 10.786354 2.133770 9.043049 7.858770 10.206728 8.295794 8.903605 6.502958 9.737093 7.834452 6.481965 9.526613 5.209615 5.195754 4.218724 5.147494 2.871419 4.099797 2.781353 1.108183 8.094450 11.053515 8.418090 7.694732 9.896529 8.849006 9.854374 10.484349 8.252254 7.890615 10.394930 9.957641 8.798861 5.137246 5.440834 11.488795 6.145491 2.373131 4.511192 1.808716 1.804415 0.000000 C18H22O2 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 0 248.19139999999987 AuxInfo=1/0/N:12,20,18,16,6,9,10,7,17,13,15,19,14,11,8,4,5,3,1,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:42OOCCCCCC3CCC3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s3;s4;s5s6;s7;s8s10;s3;s8;s11;s13s14;s14;s15;s16;s2s17s18;s2;s4;s5;s6;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s1;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9776515 0.1567309 0.1456246 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= 13530 NPrTT= 68382 LenC2= 11863 LenP2D= 38330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.46D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 235 235 235 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -848.058720401412 -848.154439411034 -0.095719009622 -848.388834687676 -0.234395276641 -848.399663188661 -0.010828500985 -848.417364669133 -0.017701480472 -848.419244860841 -0.001880191709 -848.419326617050 -0.000081756209 -848.419346823299 -0.000020206249 -848.419349490206 -0.000002666907 -848.419231206035 0.000118284171 -848.419237762458 -0.000006556423 -848.419236664264 0.000001098194 -848.419237962153 -0.000001297889 -848.419237992738 -0.000000030585 -848.419237993362 -0.000000000624 -848.419237993476 -0.000000000114 -848.419237993531 -0.000000000055 -848.419237993537 -0.000000000005 -848.419237994 18 8.440653465008e+02 -5.062028368629e+03 1.826211919957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200578 IEndB= 200578 NGot= 402653184 MDV= 402529027 LenX= 402529027 LenY= 402469050 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652516 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= 780000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 5.09D+02 1.55D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.71D+02 2.31D+00. 126 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 6.38D-01 7.14D-02. 126 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 2.89D-04 1.56D-03. 71 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 3.81D-08 1.34D-05. 6 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 2.95D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.13D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 583 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.156 5.546 188.612 1.720 -6.810 129.366 459.155 35.154 382.081 -5.248 -31.015 221.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5519.100S Mon Mar 5 21:06:09 2018 -18.78255 -18.75313 -9.95258 -9.94475 -9.94257 -9.90355 -9.90240 -9.89828 -9.89739 -9.89512 -9.89498 -9.89430 -9.89267 -9.89257 -9.89166 -9.89130 -9.89050 -9.88959 -9.88950 -9.86507 -0.95713 -0.92064 -0.79406 -0.76564 -0.73115 -0.70341 -0.67604 -0.66697 -0.65593 -0.63817 -0.61413 -0.59698 -0.58533 -0.55323 -0.53567 -0.51785 -0.50214 -0.48945 -0.45972 -0.44741 -0.43771 -0.43050 -0.42211 -0.40748 -0.40531 -0.40016 -0.39177 -0.38825 -0.38119 -0.37114 -0.36550 -0.35435 -0.34779 -0.33679 -0.33346 -0.32870 -0.32141 -0.31626 -0.31036 -0.30613 -0.29988 -0.29568 -0.28455 -0.27925 -0.27222 -0.27036 -0.26303 -0.25737 -0.24913 -0.21816 -0.21345 -0.20991 -0.16075 -0.03500 -0.02677 0.02922 0.04336 0.05081 0.07846 0.08430 0.09347 0.09483 0.09891 0.10160 0.10506 0.11926 0.12129 0.12948 0.13180 0.13441 0.14385 0.14746 0.15183 0.15616 0.16077 0.17167 0.17225 0.17622 0.18091 0.18320 0.18776 0.18830 0.19618 0.20227 0.20524 0.20884 0.21269 0.21832 0.22421 0.23496 0.23644 0.23758 0.24267 0.24718 0.26642 0.26969 0.27298 0.27724 0.28724 0.28922 0.29882 0.30339 0.30821 0.31436 0.31707 0.32669 0.33014 0.33406 0.34628 0.35333 0.36061 0.36204 0.37361 0.37555 0.38325 0.38699 0.39325 0.39464 0.40408 0.41258 0.42067 0.42433 0.42665 0.43230 0.44074 0.44733 0.45608 0.46125 0.46446 0.47267 0.48816 0.48900 0.50818 0.51335 0.51560 0.53248 0.54052 0.55613 0.56089 0.57571 0.58604 0.60020 0.60859 0.61932 0.62833 0.64145 0.64793 0.65270 0.66836 0.68457 0.68932 0.72292 0.74747 0.75823 0.77215 0.79469 0.80330 0.81675 0.82888 0.85774 0.87587 0.89627 0.90353 0.91630 0.93820 0.94954 0.95556 0.98080 0.99330 1.00025 1.00288 1.01078 1.02847 1.03157 1.05401 1.05598 1.07449 1.09145 1.09962 1.10664 1.12063 1.13483 1.14234 1.15977 1.18562 1.18919 1.20032 1.20378 1.22051 1.22285 1.24138 1.24965 1.28165 1.29370 1.30709 1.34206 1.36078 1.43584 1.44469 1.47529 1.52376 1.58465 1.77169 1.79767 22.33028 22.48491 22.51825 22.53119 22.59521 22.60107 22.62309 22.64119 22.64456 22.67074 22.67887 22.69585 22.71271 22.71952 22.75074 22.76979 22.80684 22.85415 41.54252 41.56872 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 O O 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 -0.465586 -0.269441 0.394939 -0.271131 -0.157852 -0.465698 -0.529971 0.158851 -0.556097 -0.527095 0.158547 -0.809978 -0.699324 0.167906 0.297092 -0.411691 -0.585781 -0.370667 0.325541 -0.536159 0.244638 0.217929 0.219390 0.227934 0.208680 0.221035 0.229064 0.218785 0.230969 0.215053 0.203760 0.260450 0.226541 0.238676 0.240932 0.332688 0.240606 0.252008 0.245450 0.218436 0.242838 0.217735 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 O O C C C C C C C C C C C C C C C C C C -0.132897 -0.269441 0.394939 -0.026493 0.060078 -0.018373 -0.100256 0.158851 -0.108249 -0.081073 0.158547 -0.119228 -0.219716 0.167906 0.297092 -0.171086 -0.333773 -0.125218 0.325541 0.142850 0.00000 -5.94656322e-01 -8.44371723e-01 -4.93896799e-01 2.89156182e+02 5.54649027e+00 1.88612404e+02 1.71974351e+00 -6.81015229e+00 1.29366487e+02 -10.7077 -3.8043 -0.0006 -0.0003 0.0002 8.5193 30.8923 66.9032 69.7228 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8729 66.8837 69.7198 99.5983 115.1798 129.8556 151.4259 183.1362 199.9620 212.4236 224.4847 236.0426 252.9444 266.5435 285.4622 301.3193 329.1789 361.2300 370.6975 409.5992 420.4635 428.5899 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