Gaussian 09 GINC-KIMIK2065 CBGUSER 000268477 EM64L-G09RevD.01 1-Mar-2018 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 460.6093999999997 0 1 AuxInfo=1/0/N:18,31,16,17,28,29,13,14,24,25,10,27,23,19,11,21,30,26,22,9,20,12,15,3,2,1,8,6,7,5,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,28.1,29.1/rA:49ClClClOOO1O1NCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s4s6s9;s11;s11;s5s7s8;s13;s14;s16s17;s5;s4;s19;s1s20;s20;s21;s21;s2s23;s22;s24;s25;s3s26s27;s28s29;s9;s10;s10;s8;s13;s14;s16;s17;s18;s19;s19;s23;s24;s25;s27;s28;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14695.inp" -scrdir="/scratch/" chk=000268477.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 000268477 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 35 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 16 16 17 17 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 29 29 31 22 26 30 12 20 15 19 12 15 9 15 35 10 12 32 11 33 34 13 14 16 36 17 37 18 38 18 39 40 21 41 42 22 23 24 25 27 26 43 28 44 29 45 30 30 46 31 47 31 48 49 1.704 1.7108 1.7103 1.3997 1.3912 1.3786 1.4673 1.1966 1.2145 1.4718 1.4006 1.0257 1.5432 1.5375 1.136 1.505 1.1139 1.1126 1.4035 1.4026 1.397 1.09 1.3977 1.0896 1.3988 1.0897 1.3983 1.0894 1.0886 1.501 1.1073 1.1069 1.4065 1.3977 1.4019 1.4031 1.3954 1.3971 1.0933 1.3981 1.0888 1.3966 1.0945 1.4034 1.3999 1.0935 1.3985 1.0886 1.3992 1.089 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 15 9 9 15 8 8 8 10 10 12 9 9 9 11 11 33 10 10 13 4 4 6 11 11 16 11 11 17 5 5 7 13 13 18 14 14 18 16 16 17 5 5 5 21 21 41 4 4 22 19 19 24 1 1 20 20 20 26 21 21 28 21 21 29 2 2 23 22 22 30 24 24 31 25 25 31 3 3 26 28 28 29 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 20 19 15 35 35 10 12 32 12 32 32 11 33 34 33 34 34 13 14 14 6 9 9 16 36 36 17 37 37 7 8 8 18 38 38 18 39 39 17 40 40 21 41 42 41 42 42 22 23 23 24 25 25 20 27 27 26 43 43 28 44 44 29 45 45 23 30 30 30 46 46 31 47 47 31 48 48 26 27 27 29 49 49 120.2745 116.3371 118.5973 116.5985 119.2194 110.4546 113.128 108.8266 108.5566 109.3331 106.4164 113.3724 108.4225 108.9316 110.3056 110.5009 104.9426 120.0723 120.1963 119.7309 122.6053 108.487 128.8687 120.0057 120.2594 119.7349 119.9946 120.1567 119.8483 124.9969 108.332 126.6255 120.212 119.8017 119.9858 120.223 119.8039 119.973 119.8326 120.0749 120.092 109.7931 108.9381 100.4045 112.8138 113.846 110.2687 120.6708 117.2016 121.9579 120.2906 119.7963 119.9129 118.9425 121.2594 119.7981 117.7135 120.3856 121.9006 119.9077 120.2498 119.8421 119.9545 119.694 120.3478 119.3556 119.7877 120.8561 118.7201 120.6126 120.6674 120.1279 119.8683 120.0038 120.1016 119.8555 120.0429 119.7278 119.3221 120.9501 119.9928 120.0094 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 12 12 19 19 15 15 15 15 15 15 35 35 35 9 9 35 35 8 8 8 12 12 12 32 32 32 8 8 10 10 32 32 9 9 33 33 34 34 10 10 14 14 10 10 13 13 11 11 36 36 11 11 37 37 13 13 38 38 14 14 39 39 5 5 41 41 42 42 4 4 23 23 4 4 22 22 19 19 25 25 19 19 24 24 1 1 20 20 20 20 43 43 21 21 44 44 21 21 45 45 2 2 23 23 22 22 46 46 24 24 47 47 25 25 48 48 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 12 12 20 20 15 15 19 19 19 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 6 9 22 23 7 8 21 41 42 10 12 32 10 12 32 5 7 5 7 11 33 34 11 33 34 11 33 34 4 6 4 6 4 6 13 14 13 14 13 14 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 40 24 25 24 25 24 25 1 27 1 27 26 43 26 43 28 44 28 44 29 45 29 45 30 46 30 46 2 30 2 30 31 47 31 47 31 48 31 48 3 27 3 27 3 26 3 26 29 49 29 49 28 49 28 49 -2.9671 179.1214 -62.4991 122.1434 -7.6967 169.9832 -83.4041 40.5929 156.402 143.5314 -94.5545 23.4998 -62.9903 58.9238 176.9781 165.1335 -17.2348 12.3588 -170.0094 65.9814 -56.867 -170.5434 -58.5889 178.5627 64.8863 -174.292 62.8596 -50.8168 -20.452 161.8079 102.5198 -75.2203 -139.9018 42.3581 89.0719 -90.6784 -149.1256 31.124 -33.5386 146.711 -179.3769 0.594 0.3746 -179.6544 179.4398 -0.7713 -0.3115 179.4775 -0.1463 -179.8952 179.8826 0.1337 0.0198 179.9519 -179.7698 0.1623 -0.1462 -179.894 179.6023 -0.1456 0.2096 179.9574 -179.7224 0.0254 -96.1632 83.9763 142.1294 -37.7312 15.4861 -164.3745 5.0666 -174.8523 -179.8006 0.2805 174.5773 -5.2395 -0.7162 179.467 -179.2781 0.9648 0.5824 -179.1747 179.376 -1.3166 -0.4851 178.8223 -179.688 0.3008 0.2289 -179.7823 -179.6341 0.654 0.1797 -179.5321 -0.2598 179.8507 179.4983 -0.3912 0.0646 -179.9632 -179.2383 0.734 0.0633 -179.8767 179.774 -0.1661 179.7744 -0.2853 -0.2144 179.7259 -0.1611 179.9392 179.7283 -0.1715 0.2589 -179.8414 -179.7133 0.1865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 294 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 49 49 49 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= 27495 NPrTT= 138252 LenC2= 21090 LenP2D= 62158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 3.64D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00271 0.00401 0.00579 0.00673 0.00885 0.01069 0.01345 0.01548 0.01627 0.01687 0.01885 0.01983 0.02033 0.02047 0.02057 0.02069 0.02079 0.02087 0.02090 0.02091 0.02102 0.02103 0.02105 0.02106 0.02110 0.02111 0.02112 0.02114 0.02116 0.02119 0.02121 0.02125 0.02133 0.02145 0.02178 0.02242 0.02596 0.04256 0.04663 0.05348 0.05660 0.06215 0.06578 0.06932 0.07194 0.07628 0.09404 0.11823 0.12983 0.13982 0.15877 0.15904 0.15991 0.15995 0.15998 0.15999 0.16000 0.16001 0.16005 0.16009 0.16021 0.16034 0.16076 0.17741 0.18915 0.20087 0.21994 0.22002 0.22006 0.22029 0.22340 0.22991 0.23417 0.23504 0.23606 0.24290 0.24526 0.24742 0.24997 0.25003 0.25049 0.25104 0.25172 0.25261 0.25515 0.26370 0.26454 0.27879 0.28826 0.29348 0.30225 0.31007 0.32070 0.32252 0.32605 0.32898 0.32936 0.33277 0.33589 0.34406 0.34471 0.34561 0.34652 0.34835 0.34868 0.34883 0.34890 0.34937 0.34961 0.34968 0.34977 0.35001 0.35381 0.35891 0.37460 0.41649 0.41677 0.41699 0.41851 0.42096 0.42413 0.43784 0.44321 0.45312 0.45407 0.45498 0.45549 0.45619 0.45849 0.45873 0.45900 0.46024 0.46099 0.46224 0.46882 0.47878 0.49387 0.50832 0.94083 1.03721 RFO step: Lambda=-1.16666569D-07. 1 2 3 0.00148300 0.00000182 0.00000000 0.00000054 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 3.41241 3.41243 3.41129 2.69987 2.68381 2.65362 2.84321 2.34082 2.38629 2.76262 2.59542 1.92903 2.98641 2.87712 2.09072 2.86959 2.08704 2.08771 2.68412 2.68322 2.67176 2.07342 2.67119 2.07212 2.67381 2.07116 2.67330 2.07067 2.07065 2.86039 2.08511 2.08085 2.66699 2.65874 2.67987 2.68291 2.65844 2.66045 2.06712 2.66985 2.07321 2.66944 2.07095 2.66992 2.66567 2.06471 2.67307 2.07068 2.67418 2.07066 2.07097 2.07053 2.01034 2.09773 2.08878 2.09582 1.97668 1.95679 1.89831 1.89519 1.85426 1.87734 1.98309 1.84162 1.86661 1.94853 1.93448 1.88367 2.10272 2.11038 2.06981 2.15113 1.93362 2.19625 2.10879 2.08426 2.09010 2.10671 2.08745 2.08896 2.18249 1.91564 2.18503 2.09572 2.09230 2.09507 2.09835 2.08997 2.09485 2.08693 2.09792 2.09826 1.94395 1.88068 1.79457 1.95159 1.95533 1.93046 2.11824 2.06238 2.10096 2.10194 2.10157 2.07967 2.09899 2.08640 2.09778 2.08690 2.08132 2.11496 2.10441 2.08592 2.09285 2.09988 2.07836 2.10490 2.06808 2.11904 2.09607 2.08521 2.10224 2.09573 2.09371 2.09435 2.09511 2.09751 2.09178 2.09388 2.11840 2.06534 2.09944 2.09117 2.09557 2.09644 0.01543 -3.05889 -1.44577 1.75632 -0.09602 3.05182 -1.55115 0.59537 2.63504 1.32744 -2.80365 -0.72983 -1.76981 0.38228 2.45611 -3.13418 0.01368 -0.03711 3.11075 1.13401 -1.00629 -3.00894 -1.05163 3.09126 1.08861 -3.06643 1.07646 -0.92619 -0.28113 2.92986 1.91614 -1.15606 -2.36728 0.84371 1.65539 -1.46036 -2.54757 0.61987 -0.44701 2.72044 -3.10663 0.04341 0.00971 -3.12344 3.10481 -0.04853 -0.01141 3.11843 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0.00050 -0.00113 -0.00122 -0.00112 -0.00023 -0.00003 -0.00010 0.00005 0.00024 0.00017 0.00054 0.00023 0.00025 -0.00005 0.00012 0.00006 0.00008 -0.00006 -0.00013 -0.00010 -0.00003 -0.00009 -0.00007 0.00009 0.00018 0.00017 0.00026 0.00016 0.00025 -0.00045 -0.00033 -0.00042 -0.00030 -0.00042 -0.00031 0.00001 -0.00003 -0.00010 -0.00014 -0.00005 0.00001 0.00007 0.00012 0.00009 -0.00005 0.00012 -0.00002 -0.00001 0.00005 -0.00007 0.00000 -0.00004 -0.00010 0.00010 0.00004 0.00000 0.00007 -0.00007 0.00000 -0.00128 -0.00132 -0.00117 -0.00121 -0.00129 -0.00133 -0.00014 -0.00005 -0.00015 -0.00006 0.00005 0.00009 0.00005 0.00010 -0.00003 -0.00012 0.00002 -0.00008 0.00005 0.00040 0.00001 0.00036 0.00009 0.00013 0.00000 0.00003 0.00015 0.00002 0.00010 -0.00003 -0.00006 -0.00010 0.00004 -0.00001 0.00001 0.00011 -0.00034 -0.00024 -0.00011 -0.00021 0.00002 -0.00008 -0.00003 0.00007 -0.00006 0.00003 0.00008 0.00000 0.00012 0.00004 -0.00005 0.00003 -0.00016 -0.00008 -0.00006 0.00015 0.00014 -0.00011 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-0.00014 -0.00017 0.00006 0.00009 0.00002 0.00005 0.00009 0.00005 0.00009 0.00005 -0.00005 -0.00001 -0.00007 -0.00003 3.41235 3.41257 3.41142 2.69976 2.68378 2.65364 2.84320 2.34092 2.38640 2.76265 2.59540 1.92902 2.98652 2.87719 2.09072 2.86946 2.08704 2.08771 2.68409 2.68323 2.67175 2.07343 2.67115 2.07213 2.67378 2.07115 2.67331 2.07066 2.07063 2.86039 2.08511 2.08085 2.66701 2.65878 2.67987 2.68287 2.65844 2.66037 2.06712 2.66983 2.07320 2.66942 2.07097 2.66990 2.66560 2.06472 2.67306 2.07066 2.67416 2.07065 2.07096 2.07069 2.01053 2.09758 2.08871 2.09598 1.97667 1.95684 1.89834 1.89532 1.85416 1.87722 1.98322 1.84152 1.86656 1.94861 1.93439 1.88368 2.10267 2.11049 2.06974 2.15107 1.93373 2.19621 2.10885 2.08430 2.09000 2.10674 2.08754 2.08884 2.18252 1.91568 2.18497 2.09572 2.09227 2.09510 2.09837 2.08994 2.09485 2.08689 2.09796 2.09827 1.94361 1.88070 1.79473 1.95162 1.95539 1.93054 2.11852 2.06213 2.10094 2.10194 2.10159 2.07965 2.09914 2.08632 2.09771 2.08696 2.08117 2.11506 2.10443 2.08591 2.09285 2.09989 2.07837 2.10489 2.06809 2.11907 2.09603 2.08528 2.10222 2.09568 2.09370 2.09436 2.09511 2.09752 2.09179 2.09387 2.11841 2.06533 2.09945 2.09116 2.09559 2.09642 0.01532 -3.05897 -1.44505 1.75708 -0.09398 3.05341 -1.55370 0.59265 2.63250 1.32685 -2.80403 -0.73031 -1.76883 0.38346 2.45719 -3.13285 0.01455 -0.03736 3.11004 1.13403 -1.00638 -3.00898 -1.05177 3.09101 1.08841 -3.06644 1.07634 -0.92626 -0.28137 2.92966 1.91602 -1.15614 -2.36751 0.84352 1.65516 -1.46063 -2.54778 0.61961 -0.44720 2.72020 -3.10675 0.04330 0.00964 -3.12350 3.10489 -0.04854 -0.01138 3.11838 -0.00050 -3.12698 3.13262 0.00613 0.00399 3.13778 -3.12575 0.00804 -0.00707 -3.13576 3.11940 -0.00930 0.00534 3.13403 -3.12843 0.00026 -1.59212 1.54599 2.58588 -0.55920 0.40720 -2.73788 0.05311 -3.08145 3.13283 -0.00172 3.08062 -0.06381 -0.00107 3.13768 3.13361 -0.00662 -0.00455 3.13841 -3.13258 -0.00087 0.00558 3.13728 -3.13134 0.00773 0.00327 -3.14084 -3.14051 0.00229 0.00398 -3.13641 0.00132 3.13797 3.14154 -0.00499 -0.00340 -3.13969 -3.13495 0.01195 0.00137 -3.14108 -3.14146 -0.00072 3.13871 -0.00206 -0.00037 -3.14114 0.00093 3.13794 -3.13572 0.00128 0.00011 -3.13690 3.13639 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000015 0.007087 0.001483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.047636e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 16 16 17 17 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 29 29 31 22 26 30 12 20 15 19 12 15 9 15 35 10 12 32 11 33 34 13 14 16 36 17 37 18 38 18 39 40 21 41 42 22 23 24 25 27 26 43 28 44 29 45 30 30 46 31 47 31 48 49 1.8058 1.8058 1.8052 1.4287 1.4202 1.4042 1.5046 1.2387 1.2628 1.4619 1.3734 1.0208 1.5803 1.5225 1.1064 1.5185 1.1044 1.1048 1.4204 1.4199 1.4138 1.0972 1.4135 1.0965 1.4149 1.096 1.4147 1.0957 1.0957 1.5137 1.1034 1.1011 1.4113 1.4069 1.4181 1.4197 1.4068 1.4078 1.0939 1.4128 1.0971 1.4126 1.0959 1.4129 1.4106 1.0926 1.4145 1.0958 1.4151 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 15 9 9 15 8 8 8 10 10 12 9 9 9 11 11 33 10 10 13 4 4 6 11 11 16 11 11 17 5 5 7 13 13 18 14 14 18 16 16 17 5 5 5 21 21 41 4 4 22 19 19 24 1 1 20 20 20 26 21 21 28 21 21 29 2 2 23 22 22 30 24 24 31 25 25 31 3 3 26 28 28 29 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 20 19 15 35 35 10 12 32 12 32 32 11 33 34 33 34 34 13 14 14 6 9 9 16 36 36 17 37 37 7 8 8 18 38 38 18 39 39 17 40 40 21 41 42 41 42 42 22 23 23 24 25 25 20 27 27 26 43 43 28 44 44 29 45 45 23 30 30 30 46 46 31 47 47 31 48 48 26 27 27 29 49 49 118.6327 115.1841 120.191 119.6784 120.0817 113.2553 112.1156 108.7651 108.5864 106.2411 107.5637 113.6225 105.5173 106.9489 111.6428 110.8373 107.9261 120.4767 120.9159 118.5912 123.2506 110.7882 125.8361 120.8247 119.4194 119.7542 120.7058 119.602 119.6889 125.0478 109.7583 125.1929 120.0758 119.88 120.0384 120.2264 119.7462 120.0259 119.5722 120.2022 120.2215 111.3802 107.7549 102.8212 111.8179 112.0322 110.6072 121.3662 118.1659 120.3764 120.4322 120.4113 119.1562 120.2633 119.5418 120.1938 119.5707 119.2508 121.1783 120.574 119.5145 119.9115 120.3143 119.0813 120.6017 118.492 121.4121 120.0958 119.474 120.4493 120.0766 119.961 119.9972 120.0412 120.1785 119.8503 119.9705 121.3755 118.3353 120.2891 119.8154 120.0671 120.117 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 12 12 19 19 15 15 15 15 15 15 35 35 35 9 9 35 35 8 8 8 12 12 12 32 32 32 8 8 10 10 32 32 9 9 33 33 34 34 10 10 14 14 10 10 13 13 11 11 36 36 11 11 37 37 13 13 38 38 14 14 39 39 5 5 41 41 42 42 4 4 23 23 4 4 22 22 19 19 25 25 19 19 24 24 1 1 20 20 20 20 43 43 21 21 44 44 21 21 45 45 2 2 23 23 22 22 46 46 24 24 47 47 25 25 48 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 12 12 20 20 15 15 19 19 19 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 6 9 22 23 7 8 21 41 42 10 12 32 10 12 32 5 7 5 7 11 33 34 11 33 34 11 33 34 4 6 4 6 4 6 13 14 13 14 13 14 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 40 24 25 24 25 24 25 1 27 1 27 26 43 26 43 28 44 28 44 29 45 29 45 30 46 30 46 2 30 2 30 31 47 31 47 31 48 31 48 3 27 3 27 3 26 3 26 29 49 29 49 28 49 28 0.8841 -175.2616 -82.8365 100.6299 -5.5018 174.8567 -88.8742 34.1123 150.9768 76.0566 -160.6375 -41.816 -101.4028 21.9031 140.7246 -179.5752 0.7839 -2.1261 178.233 64.9739 -57.6561 -172.3993 -60.2539 177.1162 62.3729 -175.6937 61.6764 -53.0669 -16.1075 167.8687 109.7867 -66.2371 -135.6351 48.3411 94.8467 -83.6723 -145.9649 35.5162 -25.6115 155.8695 -177.9968 2.4873 0.5561 -178.9598 177.8927 -2.7807 -0.6537 178.6729 -0.0321 -179.1626 179.4822 0.3517 0.2284 179.7775 -179.0977 0.4515 -0.4035 -179.6625 178.7256 -0.5334 0.3065 179.5654 -179.2413 0.0176 -91.1714 88.6403 148.1994 -31.9888 23.3803 -156.808 3.0611 -176.5444 179.5188 -0.0867 176.5003 -3.6648 -0.069 179.7659 179.5539 -0.3655 -0.2602 179.8204 -179.4972 -0.0804 0.317 179.7337 -179.4263 0.4266 0.182 -179.9651 -179.947 0.1276 0.2213 -179.7041 0.079 179.7964 179.9981 -0.2845 -0.1935 -179.8911 -179.6012 0.7011 0.092 -179.9548 -179.9848 -0.0316 179.8313 -0.1233 -0.0222 -179.9768 0.0484 179.7879 -179.6689 0.0706 0.0089 -179.7305 179.7061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460.6093999999997 AuxInfo=1/0/N:18,31,16,17,28,29,13,14,24,25,10,27,23,19,11,21,30,26,22,9,20,12,15,3,2,1,8,6,7,5,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,28.1,29.1/rA:49ClClClOOO1O1NCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s4s6s9;s11;s11;s5s7s8;s13;s14;s16s17;s5;s4;s19;s1s20;s20;s21;s21;s2s23;s22;s24;s25;s3s26s27;s28s29;s9;s10;s10;s8;s13;s14;s16;s17;s18;s19;s19;s23;s24;s25;s27;s28;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.206323 0.000000 5.388973 3.101391 0.000000 2.957907 5.064750 5.864844 0.000000 5.191939 8.271152 8.975283 4.003846 0.000000 2.905201 6.257414 6.566775 2.279512 5.437055 0.000000 4.551756 9.060881 9.375605 4.120872 2.301325 4.514625 0.000000 4.549980 7.389950 8.375348 2.603503 2.253188 3.648747 2.337999 0.000000 4.176953 7.282838 8.160943 2.384976 3.618922 2.470835 2.867196 1.471837 0.000000 5.483835 7.562292 8.875852 3.295119 4.703698 3.168427 4.157462 2.476963 1.543217 0.000000 5.923087 6.607094 8.371447 3.227286 5.136162 3.693055 5.189686 3.050653 2.547432 1.505033 0.000000 3.033862 6.117089 6.744184 1.399729 4.349639 1.196608 3.733248 2.511592 1.537540 2.501154 2.974716 0.000000 5.892285 5.744944 7.602630 3.324665 6.163188 3.531950 6.173097 4.097928 3.373656 2.520297 1.403507 3.159472 0.000000 6.792029 6.901431 8.954596 3.922265 4.978803 4.919033 5.551765 3.290692 3.388880 2.521070 1.402580 4.021375 2.426841 0.000000 4.548701 8.235874 8.852902 3.436808 1.378612 4.378927 1.214489 1.400597 2.470102 3.695044 4.442710 3.365870 5.468238 4.615485 0.000000 6.727901 5.132971 7.455219 4.071970 6.916782 4.667592 7.279721 5.068713 4.601378 3.803912 2.425422 4.283945 1.397047 2.797751 6.440518 0.000000 7.527541 6.398522 8.827255 4.572740 5.890252 5.786719 6.763391 4.444404 4.613359 3.804831 2.425087 4.953148 2.797396 1.397744 5.737362 2.420308 0.000000 7.499656 5.503807 8.100227 4.638710 6.798586 5.683870 7.539522 5.214865 5.113406 4.307793 2.802795 5.063903 2.423835 2.424177 6.558573 1.398776 1.398318 0.000000 5.954361 9.464027 9.906104 5.314597 1.467304 6.604277 2.749154 3.611311 4.874387 6.010446 6.562382 5.604906 7.613615 6.378347 2.418353 8.384005 7.285034 8.238440 0.000000 2.683628 3.971371 4.477301 1.391181 5.055529 2.753268 5.260556 3.962381 3.711371 4.529283 4.267567 2.420338 3.958727 4.960419 4.645577 4.410732 5.326905 5.080054 6.258905 0.000000 7.234578 10.661203 11.303404 6.371549 2.428496 7.507068 3.311900 4.220188 5.466489 6.361456 6.995265 6.490959 8.205366 6.671043 3.132718 9.004847 7.638029 8.753818 1.501004 7.460821 0.000000 1.704030 4.502935 3.978286 2.431062 5.569308 3.059231 5.496985 4.764393 4.457958 5.500342 5.493504 3.081351 5.188842 6.273536 5.128339 5.722896 6.720564 6.470812 6.556711 1.406546 7.871703 0.000000 3.999158 2.687354 4.001959 2.380463 5.891754 3.796701 6.427479 4.806651 4.643385 5.127511 4.451211 3.477065 3.874262 4.955968 5.656894 3.862676 4.945217 4.431269 7.155314 1.397686 8.318836 2.452141 0.000000 8.388001 11.206031 12.061609 7.271361 3.323709 8.616652 4.637999 5.138313 6.485962 7.209602 7.650903 7.532345 8.892340 7.083924 4.264232 9.542370 7.890379 9.093152 2.518126 8.333187 1.401879 8.853115 9.030814 0.000000 7.491868 11.418455 11.993309 6.776538 3.209302 7.509953 3.103503 4.440789 5.427155 6.249521 7.132925 6.601781 8.390383 6.962167 3.344664 9.343220 8.089708 9.212068 2.512965 7.959972 1.403150 8.326716 8.930916 2.428160 0.000000 4.495546 1.710778 2.697223 3.647986 7.022403 4.795493 7.583093 6.130854 5.962060 6.483154 5.797358 4.685555 5.078445 6.288104 6.867376 4.886326 6.131815 5.455760 8.184387 2.391956 9.438998 2.792248 1.397056 10.133951 10.111805 0.000000 2.705284 4.006371 2.688797 3.698406 6.768778 4.249345 6.827271 6.109225 5.829075 6.787189 6.634658 4.413615 6.142313 7.373897 6.453158 6.457924 7.636915 7.210586 7.682213 2.424082 9.060421 1.395390 2.839885 9.987603 9.594587 2.439257 0.000000 9.596482 12.418658 13.386686 8.394966 4.536645 9.601076 5.539544 6.076512 7.338202 7.883153 8.376842 8.532186 9.694354 7.741703 5.283415 10.360707 8.567570 9.853923 3.800882 9.534323 2.423701 10.105004 10.221213 1.398072 2.798721 11.377297 11.283192 0.000000 8.824234 12.608232 13.323547 7.969235 4.452267 8.622082 4.338447 5.498719 6.421701 7.015798 7.905438 7.722998 9.234899 7.628509 4.573652 10.175727 8.748895 9.961279 3.796731 9.208747 2.424141 9.646476 10.131258 2.799630 1.396647 11.355676 10.935922 2.422729 0.000000 3.990198 2.698483 1.710271 4.155179 7.403607 4.978894 7.754360 6.679685 6.456134 7.197205 6.750295 5.059922 6.083464 7.366932 7.206539 6.091204 7.371117 6.763777 8.418098 2.767065 9.771532 2.405014 2.435669 10.569387 10.408754 1.403409 1.399879 11.863952 11.719582 0.000000 9.791503 13.074709 13.973137 8.707497 4.998038 9.605421 5.418598 6.234048 7.311922 7.797431 8.496187 8.618829 9.855128 7.998075 5.412913 10.659567 8.976332 10.266630 4.299950 9.930283 2.798996 10.463120 10.725892 2.423425 2.422489 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9.070361 7.002480 6.753510 7.820869 7.801693 5.361511 7.431056 8.484114 8.209132 7.777741 8.788367 8.454929 9.977266 3.435620 10.958875 2.175015 3.922874 11.468216 11.589824 3.438356 1.092595 12.518792 12.628875 2.174483 13.067268 7.134432 8.777070 7.918060 6.475751 7.150334 9.001556 7.781899 9.497743 8.942626 10.265958 10.054961 5.016602 11.178242 11.387453 0.000000 11.208658 12.053240 13.961374 8.991151 5.409618 10.534364 6.739568 7.095231 8.275476 8.169717 7.864207 9.357483 9.039260 6.603046 6.343349 9.134414 6.728355 8.075063 4.721836 10.092084 3.449884 11.095865 10.307910 2.178239 3.924291 11.488790 12.204097 1.095754 3.442056 12.381328 2.180247 8.801932 7.574949 9.214755 6.988129 10.010925 5.692948 10.160971 5.947303 8.415353 5.544927 4.785007 9.687312 2.507739 5.020139 13.028954 0.000000 11.018234 12.384160 14.386977 8.628299 5.383365 9.220859 4.957254 6.306660 6.886543 6.266460 6.436472 8.306423 7.726931 5.628044 5.366380 8.260021 6.337369 7.648642 4.720962 9.965900 3.447960 11.058486 10.317471 3.919455 2.176460 11.689861 12.350854 3.441477 1.095747 12.635489 2.180010 7.080815 5.282813 7.008126 6.799714 8.460665 4.657904 9.306861 6.062565 8.327963 4.814500 5.571795 9.624270 5.016548 2.515926 13.216855 4.348018 0.000000 12.009883 12.684197 14.856924 9.521118 6.155251 10.597531 6.623304 7.433812 8.294003 7.778945 7.549452 9.551624 8.739016 6.379671 6.615396 8.920888 6.623147 7.959015 5.450131 10.734887 3.936494 11.869098 10.909192 3.441522 3.444023 12.186755 13.055891 2.180653 2.181718 13.198223 1.095909 8.720772 6.984428 8.676878 7.610279 9.658947 5.459428 9.945978 5.953664 8.371504 5.951462 5.952320 10.157409 4.347440 4.354376 13.951950 2.512155 2.512393 0.000000 0.2007945 0.0575829 0.0519164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 335 335 335 335 335 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 27495 NPrTT= 138252 LenC2= 20999 LenP2D= 62009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 4.21D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 327 330 331 333 335 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2620.68146452104 -2620.64331523817 0.038149282865 -2620.98605463617 -0.342739397997 -2620.97298198715 0.013072649014 -2621.19011699350 -0.217135006346 -2621.20445226515 -0.014335271648 -2621.20623769732 -0.001785432170 -2621.20667405347 -0.000436356153 -2621.20672117476 -0.000047121285 -2621.20666987160 0.000051303155 -2621.20668222017 -0.000012348563 -2621.20667605881 0.000006161352 -2621.20668463411 -0.000008575301 -2621.20668494909 -0.000000314973 -2621.20668495983 -0.000000010739 -2621.20668496037 -0.000000000543 -2621.20668496028 0.000000000086 -2621.20668496045 -0.000000000170 -2621.20668496 18 2.613112756846e+03 -1.308568069884e+04 4.395608380236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433788 IEndB= 433788 NGot= 402653184 MDV= 402373307 LenX= 402373307 LenY= 402235966 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. -4.39080357e-01 -4.87764949e-01 -1.05549358e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031299917 0.022549472 0.036019148 0.030014562 -0.014710659 -0.036796227 0.041383672 0.027582452 -0.001093287 -0.008851405 0.001455207 -0.015857187 0.012229150 -0.003421659 -0.013543464 0.036161469 -0.017550948 0.058139682 -0.020396858 0.010210280 0.059278148 0.001903856 0.004843018 0.014979807 -0.013075420 0.005095327 0.012004734 -0.008485379 -0.016689821 0.012050136 -0.006401489 -0.001300923 0.008895540 -0.042045058 0.002629828 -0.043720176 0.003884846 -0.000084750 0.004225145 -0.005184946 0.000918933 -0.002633648 0.029985140 -0.026290240 -0.050879869 0.011634675 -0.000930887 0.001684133 -0.004573763 -0.000110764 -0.011060769 0.006244474 -0.001600508 -0.009020921 0.002742476 0.012526623 -0.004042082 0.004582292 -0.000486019 -0.003775801 0.006344629 0.010260093 0.000579805 0.021149780 -0.010054745 -0.024076522 -0.002178842 0.001032831 0.001289535 0.001319191 0.002040909 -0.004974940 0.002190805 -0.000361900 0.011987309 -0.020254786 0.003741888 0.019454486 0.001210773 0.002386849 0.002923202 -0.004042972 -0.000492427 -0.010165052 -0.003990271 -0.005040371 0.007319016 -0.026403736 -0.012692920 0.005661167 -0.009590148 -0.004931526 -0.001059887 0.007341569 -0.000967023 -0.017107476 0.003345914 0.005792409 0.000014231 0.001158566 0.004215005 -0.002604771 -0.004424342 0.002427270 0.001802898 0.000865883 -0.000336118 0.004433760 -0.004786642 -0.000156754 0.000452689 0.004244945 -0.000866448 0.000392110 -0.001581768 -0.000445075 -0.004102808 0.002784416 -0.001106659 -0.003849526 -0.001079069 -0.001106730 -0.001325252 -0.007315248 0.001502590 0.003086517 -0.000563623 0.000593097 0.000538429 0.002775250 0.003042827 -0.003481426 -0.000018201 0.001203119 -0.000090683 0.000179798 -0.000211985 -0.000522996 -0.002465746 -0.000084815 -0.004328834 -0.002160226 -0.001940380 0.003577983 -0.004508279 -0.002076972 -0.000676006 0.059278148 0.014622091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2621.24201993121 -2621.24203730466 -0.000017373460 -2621.24203726722 0.000000037444 -2621.24203738995 -0.000000122726 -2621.24203741787 -0.000000027918 -2621.24203742280 -0.000000004938 -2621.24203742332 -0.000000000521 -2621.24203742303 0.000000000294 -2621.24203742318 -0.000000000147 -2621.24203742 9 2.611347258862e+03 -1.295123822901e+04 4.329265987362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433788 IEndB= 433788 NGot= 402653184 MDV= 402373307 LenX= 402373307 LenY= 402235966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.731707 -100.729704 -100.729120 -18.846015 -18.803078 -18.795158 -18.752067 -14.038625 -10.063593 -10.050412 -10.012319 -10.004353 -10.003141 -10.002412 -9.981952 -9.960155 -9.958782 -9.954955 -9.924622 -9.922047 -9.920343 -9.915133 -9.914834 -9.914605 -9.914584 -9.914132 -9.914102 -9.913028 -9.912839 -9.911983 -9.910154 -9.210504 -9.208582 -9.207990 -7.036727 -7.034856 -7.034249 -7.022322 -7.021889 -7.020469 -7.019894 -7.019830 -7.019248 -1.047507 -1.009947 -0.976828 -0.929608 -0.871573 -0.861118 -0.824452 -0.801481 -0.787339 -0.784403 -0.775441 -0.741135 -0.716372 -0.707944 -0.693689 -0.681840 -0.681084 -0.679863 -0.636888 -0.629406 -0.602105 -0.589451 -0.558112 -0.553948 -0.553805 -0.545555 -0.532805 -0.528866 -0.512032 -0.491705 -0.476652 -0.474136 -0.467196 -0.463692 -0.446028 -0.443429 -0.432356 -0.425750 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0.10760 1.17439 0.81403 0.75161 0.56207 0.88970 0.79006 0.93183 0.12634 0.21300 0.15893 1.17440 0.81401 0.75283 0.56658 0.91135 0.78569 0.91109 0.21130 0.23491 0.02701 1.17450 0.81432 0.80035 0.13684 0.86455 0.79630 0.81355 0.06756 0.11680 0.11186 1.17442 0.81414 0.75446 0.52837 0.90697 0.78746 0.91039 0.17190 0.23411 -0.03189 1.17442 0.81414 0.75601 0.52590 0.89353 0.77823 0.93045 0.05778 0.19504 0.10500 1.17442 0.81417 0.75510 0.53670 0.88554 0.78371 0.93198 0.03571 0.20794 0.11850 1.17440 0.81407 0.74260 0.71627 0.67031 0.94055 0.98189 0.05734 0.18893 0.18945 1.17438 0.81395 0.76816 0.27860 0.75167 0.89911 0.89672 -0.04941 -0.10499 -0.02024 1.17440 0.81403 0.75849 0.36745 0.80504 0.88359 0.89885 0.12998 -0.12735 -0.16823 1.17443 0.81391 0.74019 0.71768 0.90696 0.84268 0.80573 0.12197 0.09859 0.10271 1.17434 0.81398 0.75467 0.53630 0.89699 0.88035 0.85218 0.03289 0.19610 0.14954 1.17441 0.81406 0.75494 0.54543 0.79381 0.90781 0.90361 0.20954 0.20867 0.07259 1.17441 0.81403 0.75484 0.56491 0.78371 0.88284 0.93920 0.18034 0.06929 0.21053 1.17443 0.81396 0.74058 0.67045 0.90322 0.84146 0.80889 0.00801 0.03366 0.08153 1.17435 0.81406 0.75255 0.51673 0.89347 0.88166 0.84988 0.03677 0.16907 0.10803 1.17442 0.81416 0.75581 0.52155 0.79170 0.88570 0.92652 0.18680 0.01405 0.15628 1.17442 0.81415 0.75598 0.52177 0.79144 0.90775 0.90414 0.19719 0.16715 -0.00479 1.17444 0.81397 0.74143 0.68206 0.77902 0.88814 0.88340 -0.02006 0.04984 0.10898 1.17443 0.81417 0.75691 0.53234 0.79284 0.89533 0.91000 0.22032 0.08952 0.04746 0.50443 0.19536 0.50840 0.22103 0.51089 0.24188 0.47996 0.14940 0.51457 0.23270 0.51464 0.23642 0.51533 0.24822 0.51555 0.25374 0.51546 0.25099 0.50817 0.24629 0.51496 0.26179 0.50173 0.19598 0.51567 0.24982 0.51157 0.21577 0.50520 0.20836 0.51586 0.25583 0.51562 0.25447 0.51569 0.25337 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.008209 0.008288 0.014639 -0.327805 -0.284207 -0.173603 -0.303296 -0.389581 -0.188074 -0.612743 0.487065 0.193307 -0.411965 -0.389171 0.303379 -0.250312 -0.230512 -0.243775 -0.475826 0.592048 0.463741 -0.324851 -0.287331 -0.384866 -0.374091 -0.076197 -0.196567 -0.226993 -0.229195 -0.101215 -0.233331 0.300204 0.270576 0.247223 0.370637 0.252728 0.248934 0.236443 0.230703 0.233555 0.245542 0.223244 0.302284 0.234509 0.272655 0.286437 0.228310 0.229903 0.230941 0.00000 -5.56823816e-01 6.94802625e-02 -1.01573106e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4153 0.1766 -2.5817 2.9495 -201.1990 -192.3333 -199.7607 2.2282 8.8921 2.9678 -3.4347 5.4310 -1.9964 2.2282 8.8921 2.9678 -415.2998 -26.1895 -87.2421 -116.0081 -17.1349 -42.4803 -150.7400 -26.2336 -8.5646 19.5192 -20811.6050 -3812.9056 -3077.2603 -472.9854 0.3398 -852.7040 -596.1949 -308.8564 -543.0592 -3693.2647 -3831.6432 -1073.7973 -61.4187 -110.9073 -278.4562 0 -2621.2420374 3.869E-9 2.773E-5 -2.5535911,4.037843,-1.4842519,1.6566303,6.6110836,2.2064965 C01 [X(C23H18Cl3N1O4)] -0.5568238 0.0694803 -1.0157311 @ 0.000019800 0.000006171 -0.000017031 0.000018572 -0.000030228 -0.000034569 0.000047274 0.000004766 -0.000010000 0.000033526 -0.000052044 0.000034127 -0.000045764 -0.000070314 -0.000044255 0.000046801 -0.000025999 0.000042072 -0.000046946 -0.000053012 0.000050472 -0.000052699 0.000048672 -0.000024706 0.000006137 -0.000019721 0.000005021 0.000001136 -0.000024600 -0.000045182 -0.000016476 0.000004900 0.000038081 -0.000055969 0.000083070 -0.000086404 -0.000025456 0.000015620 -0.000000181 0.000017140 -0.000012138 0.000004454 0.000105366 0.000080634 -0.000017103 -0.000002583 -0.000008781 0.000001094 -0.000005118 -0.000005271 0.000016665 0.000005993 -0.000010032 0.000003543 -0.000000810 0.000063922 0.000019513 -0.000032336 0.000047826 0.000037615 0.000003719 -0.000021107 -0.000007915 -0.000007455 0.000000583 -0.000003686 0.000061039 -0.000030555 -0.000042430 -0.000007539 -0.000010961 -0.000013232 0.000020217 0.000011695 -0.000020390 -0.000045402 0.000024913 0.000053929 0.000021867 0.000000834 -0.000020118 0.000007132 0.000002420 -0.000000156 -0.000001946 0.000005780 -0.000007816 -0.000074872 -0.000007726 0.000025750 0.000001224 -0.000002441 0.000004538 0.000004860 0.000007554 0.000009374 0.000000296 0.000012147 0.000007850 0.000000812 -0.000007044 0.000004002 0.000019602 -0.000019854 0.000007892 0.000006750 -0.000001459 0.000003737 -0.000000892 -0.000001646 -0.000010130 -0.000005030 -0.000001168 0.000012558 0.000002444 -0.000002444 0.000009117 -0.000004060 -0.000003634 0.000012666 -0.000003163 0.000000678 -0.000007501 0.000006365 0.000001760 -0.000004487 -0.000015376 0.000004395 0.000007546 -0.000001570 -0.000006629 -0.000001706 -0.000013172 0.000007068 0.000002823 0.000001514 -0.000002511 -0.000002493 -0.000000841 -0.000007528 0.000003047 0.000001945 0.000004632 -0.000001417 0.000003939 -0.000001193 0.000005426 460.6093999999997 AuxInfo=1/0/N:18,31,16,17,28,29,13,14,24,25,10,27,23,19,11,21,30,26,22,9,20,12,15,3,2,1,8,6,7,5,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,28.1,29.1/rA:49ClClClOOO1O1NCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s4s6s9;s11;s11;s5s7s8;s13;s14;s16s17;s5;s4;s19;s1s20;s20;s21;s21;s2s23;s22;s24;s25;s3s26s27;s28s29;s9;s10;s10;s8;s13;s14;s16;s17;s18;s19;s19;s23;s24;s25;s27;s28;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000268477 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H18Cl3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 460.6093999999997 0 1 AuxInfo=1/0/N:18,31,16,17,28,29,13,14,24,25,10,27,23,19,11,21,30,26,22,9,20,12,15,3,2,1,8,6,7,5,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,28.1,29.1/rA:49ClClClOOO1O1NCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s4s6s9;s11;s11;s5s7s8;s13;s14;s16s17;s5;s4;s19;s1s20;s20;s21;s21;s2s23;s22;s24;s25;s3s26s27;s28s29;s9;s10;s10;s8;s13;s14;s16;s17;s18;s19;s19;s23;s24;s25;s27;s28;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22768.inp" -scrdir="/scratch/" chk=000268477-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 000268477 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 35 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000059 0.081817 0.024702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.837283e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3389.3829338183 370 852 370 123 123 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460.6093999999997 AuxInfo=1/0/N:18,31,16,17,28,29,13,14,24,25,10,27,23,19,11,21,30,26,22,9,20,12,15,3,2,1,8,6,7,5,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,28.1,29.1/rA:49ClClClOOO1O1NCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s4s6s9;s11;s11;s5s7s8;s13;s14;s16s17;s5;s4;s19;s1s20;s20;s21;s21;s2s23;s22;s24;s25;s3s26s27;s28s29;s9;s10;s10;s8;s13;s14;s16;s17;s18;s19;s19;s23;s24;s25;s27;s28;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426609 0.000000 5.535036 3.293871 0.000000 3.081090 5.187873 6.034077 0.000000 6.183193 9.160883 10.222246 4.544864 0.000000 3.627845 6.019097 6.658576 2.348686 5.892787 0.000000 6.484461 9.783704 10.872122 4.857469 2.367076 5.202871 0.000000 4.722778 7.520874 8.612044 2.607402 2.272040 3.651234 2.340943 0.000000 4.563606 7.231653 8.320298 2.429666 3.654665 2.461856 2.845871 1.461915 0.000000 5.949561 7.398518 8.993978 3.435110 4.425308 3.100057 3.321491 2.541465 1.580341 0.000000 6.379563 6.460981 8.517622 3.441605 4.857451 3.653165 4.374644 3.132030 2.593573 1.518523 0.000000 3.497404 6.031272 6.880623 1.428711 4.713529 1.238707 4.299218 2.476111 1.522506 2.519782 3.029306 0.000000 6.498656 5.508680 7.763896 3.660076 6.123266 3.566553 5.695111 4.235035 3.484806 2.551718 1.420376 3.320194 0.000000 7.077215 6.831026 9.088551 4.044212 4.433012 4.859331 4.449286 3.317256 3.390201 2.556875 1.419901 4.013437 2.442108 0.000000 5.743929 8.843576 9.930605 3.962724 1.404237 4.830424 1.262769 1.373437 2.458242 3.224289 3.972869 3.740071 5.259174 3.900308 0.000000 7.270613 4.902808 7.619284 4.398832 6.876477 4.709824 6.793859 5.206140 4.707679 3.854880 2.464638 4.432316 1.413836 2.824563 6.227011 0.000000 7.790492 6.352259 8.964873 4.721182 5.422174 5.750618 5.786842 4.488287 4.636197 3.856971 2.462507 4.971512 2.821639 1.413533 5.127916 2.445182 0.000000 7.880362 5.385970 8.250025 4.879100 6.576726 5.691633 6.835893 5.313387 5.184032 4.368814 2.850741 5.149788 2.450711 2.452068 6.174433 1.414921 1.414651 0.000000 7.528817 10.617375 11.705642 6.039046 1.504564 7.243570 2.791276 3.650222 4.906647 5.494886 5.994336 6.107013 7.342852 5.440036 2.456354 8.085414 6.403157 7.676884 0.000000 2.796672 4.084509 4.615536 1.420211 5.837320 2.796450 6.267885 4.018140 3.759904 4.621121 4.419325 2.450071 4.215769 5.049989 5.361168 4.679776 5.441815 5.274456 7.340215 0.000000 8.666174 10.966781 12.427284 6.754519 2.493056 7.949526 3.444344 4.364522 5.529805 5.718651 5.990275 6.809960 7.366903 5.174589 3.251825 7.965551 5.992177 7.367885 1.513653 8.064751 0.000000 1.805770 4.620919 4.083563 2.468881 6.549042 3.362055 6.994220 4.867504 4.625668 5.706776 5.721775 3.272643 5.532620 6.396055 6.122741 6.040650 6.838896 6.675864 8.017835 1.411313 8.926244 0.000000 4.109760 2.769183 4.119351 2.425459 6.644706 3.596219 7.150439 4.870119 4.593781 5.067480 4.455018 3.369252 3.905579 4.984232 6.222698 3.958573 5.024663 4.545054 8.138349 1.406942 8.661682 2.445297 0.000000 9.386439 11.163079 12.741700 7.404886 3.355438 8.868330 4.769486 5.274160 6.531615 6.685162 6.683329 7.679468 7.980214 5.644419 4.362592 8.358559 6.163290 7.551049 2.544948 8.608707 1.418126 9.501442 9.066184 0.000000 9.259808 11.366921 13.006885 7.159560 3.333707 8.004305 3.320909 4.678458 5.552567 5.408501 5.762277 6.967737 7.164695 5.017526 3.550931 7.832087 5.928116 7.299349 2.546066 8.527221 1.419737 9.478291 9.074097 2.447148 0.000000 4.621126 1.805778 2.812580 3.716430 7.941970 4.639165 8.523567 6.233411 5.945291 6.422482 5.779100 4.626655 5.058263 6.294503 7.581578 4.902829 6.169520 5.500525 9.436059 2.432390 9.985316 2.815390 1.407849 10.320192 10.448202 0.000000 2.782970 4.124340 2.768695 3.749817 7.864742 4.462156 8.394358 6.234104 5.972124 6.940159 6.806808 4.559631 6.402110 7.466072 7.501908 6.701799 7.723559 7.364370 9.334532 2.442927 10.218126 1.406787 2.830284 10.707558 10.803219 2.448752 0.000000 10.553342 11.731234 13.585648 8.333578 4.592787 9.733364 5.719589 6.267363 7.405765 7.289922 7.120889 8.575371 8.371040 5.942843 5.423610 8.608567 6.268694 7.662851 3.845517 9.517082 2.458735 10.520901 9.819654 1.412824 2.828548 11.066216 11.696032 0.000000 10.439375 11.923730 13.833232 8.114454 4.574894 8.951122 4.579346 5.772778 6.556185 6.137628 6.261857 7.942203 7.595151 5.348277 4.792653 8.096069 6.035181 7.412694 3.844314 9.441675 2.456762 10.498400 9.825180 2.823715 1.412609 11.184040 11.782166 2.448262 0.000000 4.096560 2.813620 1.805175 4.229264 8.479709 4.999597 9.071725 6.812400 6.527489 7.243242 6.827218 5.109695 6.198638 7.418762 8.138634 6.215104 7.431756 6.856323 9.973311 2.810647 10.694384 2.433445 2.443986 11.077157 11.239038 1.412862 1.410609 11.941928 12.090701 0.000000 11.038821 12.100587 14.110845 8.659115 5.094208 9.772321 5.642757 6.484915 7.417797 7.045547 6.926934 8.695473 8.190099 5.804378 5.603856 8.482140 6.205883 7.594789 4.354222 9.905664 2.840588 10.986231 10.179364 2.448077 2.451082 11.479451 12.203412 1.414528 1.415118 12.425286 0.000000 4.697635 8.125823 8.948753 3.239897 3.956375 2.716157 2.610561 2.098057 1.106364 2.167838 3.500365 2.135107 4.361531 4.341338 2.635444 5.669596 5.652559 6.217518 5.026310 4.484843 5.783187 5.112565 5.460525 6.934985 5.720804 6.750443 6.473408 7.865141 6.816370 7.182886 7.814375 0.000000 6.717174 8.408420 10.038461 4.301911 4.124134 4.082281 2.690294 2.724767 2.156633 1.104413 2.182365 3.443418 3.411405 2.748274 2.905915 4.604540 4.135680 4.897455 4.942238 5.583821 5.026710 6.638315 6.072815 6.085318 4.523927 7.450736 7.920254 6.629170 5.229696 8.271010 6.253762 2.441999 0.000000 6.144090 7.571655 9.071121 3.916696 5.415213 2.850906 4.038585 3.447193 2.176215 1.104767 2.172540 2.736045 2.685519 3.438127 4.131639 4.085675 4.615031 4.877608 6.451000 4.925557 6.712673 5.912768 5.351719 7.735008 6.301435 6.614582 7.077751 8.315828 6.999597 7.379206 7.983793 2.405879 1.786426 0.000000 4.424123 6.871453 7.965087 2.180434 2.400488 3.866146 3.239513 1.020797 2.158010 3.181001 3.354272 2.628508 4.295168 3.348459 2.081782 5.049066 4.269209 5.039021 3.897350 3.485283 4.597868 4.370954 4.273514 5.269872 5.131277 5.598497 5.676880 6.279401 6.161508 6.189265 6.674566 2.952934 3.522858 4.104389 0.000000 6.285596 5.552420 7.543832 3.785223 6.710750 3.028513 6.031893 4.631578 3.586856 2.752659 2.179986 3.173356 1.097205 3.437134 5.706404 2.177732 3.918793 3.443013 7.958072 4.191730 8.110117 5.362609 3.968919 8.834131 7.871350 5.013147 6.178414 9.294114 8.381936 6.026133 9.082500 4.284533 3.717849 2.458095 4.787706 0.000000 7.318738 7.738635 9.833160 4.431435 3.650647 5.347633 3.732767 3.026048 3.427005 2.764436 2.180973 4.376983 3.437765 1.096518 3.233490 3.920965 2.176187 3.442718 4.482384 5.601074 4.107906 6.866425 5.731477 4.629652 3.927916 7.081191 8.030861 4.953629 4.301961 8.119907 4.803844 4.252966 2.563068 3.776316 3.175853 4.345821 0.000000 7.642283 4.439969 7.284467 4.990884 7.898352 5.095286 7.789904 6.140340 5.533729 4.728651 3.454340 5.036673 2.178103 3.920452 7.228896 1.096012 3.439912 2.180783 9.144341 4.993106 9.056028 6.263964 4.066637 9.432404 8.924767 4.738128 6.723674 9.668937 9.172205 6.062422 9.542838 6.450548 5.545043 4.778042 5.951485 2.504381 5.016775 0.000000 8.498747 6.974868 9.624188 5.484405 5.526068 6.729252 6.175742 5.029153 5.422921 4.731516 3.451499 5.860313 3.917348 2.176172 5.480426 3.439679 1.095749 2.180188 6.343794 6.210828 5.746126 7.578069 5.787977 5.679964 5.750850 6.878119 8.444571 5.620048 5.689341 8.134888 5.624441 6.421990 4.844496 5.570006 4.738114 5.014477 2.500305 4.347840 0.000000 8.643674 5.337248 8.410773 5.723926 7.426662 6.638273 7.852720 6.297468 6.241659 5.464538 3.946470 6.126752 3.444534 3.445489 7.144925 2.182313 2.182277 1.095738 8.492107 5.947791 8.104712 7.314143 5.033491 8.129907 8.081494 5.781433 7.852638 8.131224 8.080745 7.179982 8.106320 7.290119 5.974198 5.953387 5.931204 4.348676 4.347510 2.514794 2.514487 0.000000 7.643488 11.200285 12.162425 6.368909 2.119831 7.259256 2.402595 3.875648 4.930836 5.543615 6.294538 6.218181 7.661598 5.934450 2.540583 8.550723 7.041602 8.281900 1.103393 7.711832 2.179466 8.312639 8.615949 3.413773 2.720896 9.933630 9.673341 4.597843 4.107778 10.407913 4.875557 4.807319 4.899940 6.382089 4.347230 8.162960 4.989608 9.599971 7.091409 9.168498 0.000000 7.660153 10.916549 11.830625 6.454476 2.052196 7.861227 3.750203 4.300811 5.650726 6.394855 6.825374 6.700871 8.119936 6.228044 3.264906 8.790691 7.076297 8.327971 1.101139 7.657349 2.180398 8.218358 8.482576 2.691086 3.440455 9.706576 9.478902 4.089184 4.615643 10.156071 4.876293 5.788692 5.938198 7.363706 4.351837 8.747287 5.316374 9.829046 6.941830 9.080530 1.812521 0.000000 4.959977 2.909388 4.997002 2.629657 6.432658 3.793605 6.904137 4.687167 4.424824 4.593343 3.711783 3.443179 3.085375 4.132274 5.999538 2.938139 4.022213 3.457458 7.885217 2.163348 8.227749 3.430313 1.093872 8.585495 8.547467 2.184748 3.924009 9.213457 9.176137 3.443044 9.494786 5.404574 5.564363 4.944985 4.123995 3.360383 4.975964 3.123431 4.808556 3.950968 8.410795 8.310510 0.000000 9.181087 11.049749 12.465298 7.406379 3.435262 9.075977 5.266565 5.475063 6.843714 7.191643 7.147666 7.853613 8.385539 6.117816 4.669199 8.709112 6.549691 7.882174 2.747738 8.518760 2.178906 9.318289 8.995978 1.097095 3.440956 10.178030 10.467212 2.178427 3.920811 10.857365 3.441845 7.281880 6.715116 8.266834 5.302057 9.239539 5.183975 9.754830 6.043711 8.409064 3.731403 2.465167 8.598747 0.000000 8.938685 11.402425 12.931347 6.953622 3.386158 7.505713 2.621337 4.398449 5.071622 4.920950 5.535045 6.559569 6.947452 5.047089 3.212437 7.783607 6.144392 7.441413 2.740756 8.360734 2.174658 9.264992 8.999241 3.436602 1.095901 10.396454 10.629000 3.924398 2.184632 11.137688 3.447676 5.063659 3.951421 5.702514 5.043215 7.528736 4.017584 8.858053 6.154582 8.318331 2.517360 3.765535 8.520736 4.340944 0.000000 2.919441 4.988003 2.887557 4.639391 8.545267 5.187878 9.070361 7.002480 6.753511 7.820870 7.801694 5.361511 7.431056 8.484114 8.209132 7.777740 8.788367 8.454929 9.977267 3.435621 10.958876 2.175015 3.922874 11.468217 11.589824 3.438356 1.092595 12.518792 12.628875 2.174482 13.067268 7.134432 8.777070 7.918059 6.475750 7.150333 9.001556 7.781899 9.497743 8.942626 10.265958 10.054962 5.016602 11.178243 11.387453 0.000000 11.208658 12.053240 13.961374 8.991151 5.409617 10.534365 6.739569 7.095231 8.275476 8.169718 7.864208 9.357483 9.039260 6.603046 6.343350 9.134414 6.728355 8.075064 4.721836 10.092084 3.449884 11.095865 10.307911 2.178240 3.924292 11.488790 12.204098 1.095755 3.442057 12.381328 2.180247 8.801932 7.574950 9.214756 6.988130 10.010926 5.692949 10.160971 5.947303 8.415353 5.544928 4.785007 9.687313 2.507739 5.020140 13.028955 0.000000 11.018234 12.384161 14.386977 8.628299 5.383365 9.220859 4.957254 6.306661 6.886542 6.266460 6.436472 8.306423 7.726931 5.628044 5.366380 8.260022 6.337369 7.648643 4.720962 9.965900 3.447961 11.058487 10.317471 3.919455 2.176461 11.689861 12.350855 3.441477 1.095747 12.635490 2.180011 7.080815 5.282813 7.008126 6.799715 8.460666 4.657904 9.306861 6.062566 8.327963 4.814501 5.571795 9.624271 5.016549 2.515926 13.216856 4.348019 0.000000 12.009883 12.684197 14.856923 9.521118 6.155250 10.597531 6.623304 7.433812 8.294003 7.778946 7.549453 9.551624 8.739016 6.379671 6.615396 8.920889 6.623147 7.959016 5.450131 10.734887 3.936494 11.869099 10.909192 3.441521 3.444023 12.186755 13.055891 2.180652 2.181719 13.198223 1.095909 8.720772 6.984429 8.676878 7.610279 9.658947 5.459428 9.945977 5.953665 8.371504 5.951462 5.952320 10.157409 4.347440 4.354376 13.951950 2.512154 2.512394 0.000000 C23H18Cl3NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460.6093999999997 AuxInfo=1/0/N:18,31,16,17,28,29,13,14,24,25,10,27,23,19,11,21,30,26,22,9,20,12,15,3,2,1,8,6,7,5,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,28.1,29.1/rA:49ClClClOOO1O1NCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s4s6s9;s11;s11;s5s7s8;s13;s14;s16s17;s5;s4;s19;s1s20;s20;s21;s21;s2s23;s22;s24;s25;s3s26s27;s28s29;s9;s10;s10;s8;s13;s14;s16;s17;s18;s19;s19;s23;s24;s25;s27;s28;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2007945 0.0575829 0.0519164 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= 27495 NPrTT= 138252 LenC2= 20999 LenP2D= 62009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 4.21D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 329 330 332 332 333 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2620.73663691482 -2620.57775840317 0.158878511646 -2620.98537656622 -0.407618163047 -2621.00233337301 -0.016956806791 -2621.22653913709 -0.224205764081 -2621.23774940413 -0.011210267036 -2621.24127159868 -0.003522194549 -2621.24178028326 -0.000508684582 -2621.24185985577 -0.000079572506 -2621.24200708476 -0.000147228991 -2621.24201650507 -0.000009420311 -2621.24201053070 0.000005974364 -2621.24202033910 -0.000009808397 -2621.24202082488 -0.000000485773 -2621.24202084277 -0.000000017891 -2621.24202084350 -0.000000000737 -2621.24202084355 -0.000000000043 -2621.24202084364 -0.000000000095 -2621.24202084 18 2.611347252119e+03 -1.295123835475e+04 4.329266147972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 434392 IEndB= 434392 NGot= 402653184 MDV= 402372703 LenX= 402372703 LenY= 402235362 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652320 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= 640000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 3.04D-14 1.00D-09 XBig12= 5.39D+02 7.16D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 3.04D-14 1.00D-09 XBig12= 1.87D+02 3.00D+00. 147 vectors produced by pass 2 Test12= 3.04D-14 1.00D-09 XBig12= 9.98D-01 1.54D-01. 147 vectors produced by pass 3 Test12= 3.04D-14 1.00D-09 XBig12= 1.52D-03 4.09D-03. 124 vectors produced by pass 4 Test12= 3.04D-14 1.00D-09 XBig12= 4.26D-07 3.76D-05. 21 vectors produced by pass 5 Test12= 3.04D-14 1.00D-09 XBig12= 4.88D-11 6.21D-07. 3 vectors produced by pass 6 Test12= 3.04D-14 1.00D-09 XBig12= 1.40D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 736 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.426 -4.399 291.366 8.367 -27.078 223.409 558.808 -18.268 557.655 19.455 -78.934 460.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14277.800S Thu Mar 1 14:11:58 2018 -100.73170 -100.72972 -100.72912 -18.84600 -18.80308 -18.79517 -18.75207 -14.03863 -10.06360 -10.05041 -10.01232 -10.00435 -10.00314 -10.00241 -9.98195 -9.96016 -9.95878 -9.95496 -9.92461 -9.92205 -9.92034 -9.91514 -9.91483 -9.91460 -9.91458 -9.91413 -9.91409 -9.91303 -9.91283 -9.91198 -9.91015 -9.21050 -9.20859 -9.20799 -7.03672 -7.03487 -7.03425 -7.02232 -7.02189 -7.02048 -7.01989 -7.01984 -7.01924 -1.04751 -1.00995 -0.97683 -0.92961 -0.87157 -0.86112 -0.82445 -0.80148 -0.78734 -0.78440 -0.77544 -0.74113 -0.71637 -0.70794 -0.69369 -0.68183 -0.68108 -0.67986 -0.63689 -0.62940 -0.60210 -0.58945 -0.55811 -0.55395 -0.55380 -0.54555 -0.53281 -0.52886 -0.51203 -0.49170 -0.47665 -0.47414 -0.46721 -0.46369 -0.44602 -0.44343 -0.43236 -0.42575 -0.42479 -0.42234 -0.42171 -0.41758 -0.40722 -0.40159 -0.40021 -0.39227 -0.38902 -0.38342 -0.38080 -0.38060 -0.37475 -0.36969 -0.36642 -0.36227 -0.35447 -0.34601 -0.34081 -0.33231 -0.32651 -0.31909 -0.31742 -0.31391 -0.30710 -0.30544 -0.30297 -0.30001 -0.29782 -0.29385 -0.29178 -0.28260 -0.26676 -0.25460 -0.25387 -0.24008 -0.23818 -0.23636 -0.23382 -0.23323 -0.22965 -0.22287 -0.08461 -0.07942 -0.07695 -0.06836 -0.05495 -0.04816 -0.04603 -0.04490 -0.03729 -0.01420 -0.00357 0.04083 0.05137 0.05811 0.07356 0.08120 0.09181 0.09587 0.09626 0.10071 0.10961 0.11136 0.11962 0.12418 0.12425 0.12733 0.12986 0.13137 0.13298 0.13707 0.14220 0.14441 0.14982 0.15283 0.15828 0.16570 0.16683 0.17133 0.17804 0.18081 0.18724 0.19366 0.20492 0.20927 0.21310 0.21775 0.22312 0.23039 0.23895 0.24777 0.25170 0.25753 0.26335 0.26534 0.27310 0.27589 0.27917 0.27993 0.28989 0.29447 0.30304 0.30690 0.31164 0.31300 0.31556 0.31888 0.32456 0.32578 0.33179 0.33235 0.33397 0.33849 0.34005 0.34523 0.34917 0.35246 0.35351 0.35549 0.35675 0.35983 0.36441 0.36778 0.36978 0.37443 0.37728 0.38398 0.38531 0.39134 0.39319 0.39485 0.39841 0.40482 0.40957 0.41727 0.41839 0.42283 0.43011 0.43429 0.43753 0.44874 0.45218 0.46046 0.46837 0.47663 0.47967 0.48495 0.48849 0.49412 0.50084 0.50422 0.50965 0.51740 0.52401 0.53562 0.54221 0.54747 0.55389 0.56681 0.57570 0.59660 0.59829 0.60760 0.60964 0.61365 0.61870 0.62249 0.62367 0.62897 0.64015 0.64450 0.65285 0.66308 0.66466 0.67267 0.67935 0.69229 0.69879 0.70524 0.71669 0.72297 0.72911 0.74031 0.74912 0.75979 0.76916 0.77387 0.78489 0.79401 0.80570 0.82239 0.83185 0.83825 0.84520 0.85656 0.86223 0.87646 0.89360 0.90260 0.90613 0.90834 0.91769 0.93040 0.93095 0.94017 0.94656 0.96976 0.97993 0.98895 0.99657 1.00480 1.01848 1.03206 1.03391 1.04513 1.05463 1.06539 1.09175 1.10142 1.10759 1.12448 1.12797 1.14872 1.15794 1.16717 1.17568 1.18419 1.19418 1.23665 1.24677 1.26659 1.28541 1.30466 1.31679 1.34364 1.36911 1.37847 1.40400 1.48245 1.50392 1.52042 1.69121 1.72163 1.74023 1.75653 5.83403 5.83621 5.86115 5.87073 5.87219 5.88657 5.89659 5.90634 5.93805 8.70302 8.84501 8.88885 22.22139 22.28674 22.30390 22.37104 22.42127 22.46991 22.51566 22.53765 22.53933 22.54683 22.55062 22.58987 22.59911 22.61119 22.63233 22.64013 22.64771 22.66536 22.66998 22.67484 22.74867 22.76853 22.77280 31.49506 41.52122 41.52227 41.52888 41.54763 217.59477 217.75318 217.80442 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.008183 0.008328 0.014684 -0.327692 -0.284201 -0.173493 -0.303233 -0.389683 -0.187804 -0.612915 0.487182 0.193012 -0.412176 -0.389063 0.303327 -0.250306 -0.230481 -0.243774 -0.475774 0.591818 0.463692 -0.324680 -0.287272 -0.384984 -0.374026 -0.076229 -0.196493 -0.226991 -0.229195 -0.101329 -0.233334 0.300155 0.270637 0.247180 0.370628 0.252720 0.248950 0.236436 0.230708 0.233553 0.245552 0.223241 0.302313 0.234542 0.272693 0.286422 0.228315 0.229921 0.230936 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C C 0.008183 0.008328 0.014684 -0.327692 -0.284201 -0.173493 -0.303233 -0.019055 0.112351 -0.095097 0.487182 0.193012 -0.159455 -0.140114 0.303327 -0.013870 0.000226 -0.010222 -0.006980 0.591818 0.463692 -0.324680 0.015040 -0.150442 -0.101333 -0.076229 0.089929 0.001324 0.000726 -0.101329 -0.002398 0.00000 5.92145385e-01 5.41557487e-01 -8.38472552e-01 3.43426097e+02 -4.39916707e+00 2.91366067e+02 8.36673715e+00 -2.70784160e+01 2.23409024e+02 -3.2147 -2.3644 -0.0004 0.0008 0.0016 6.2462 8.4218 12.9982 16.1779 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5172 12.9579 15.8613 19.4816 21.6113 36.4665 38.8076 49.7495 55.8761 64.8366 75.3311 84.3250 94.3292 113.8660 147.1054 150.5431 156.9550 176.3267 181.7854 202.0527 229.7599 235.5081 247.2851 275.6200 296.4915 311.0484 338.5017 351.1041 362.1447 381.1789 398.0712 403.0452 405.5870 422.0955 449.1123 476.9284 484.3405 494.1784 519.0058 552.8229 572.8640 576.5655 589.7728 594.1962 616.9906 617.8407 629.6978 650.8468 664.6349 679.8930 698.8189 704.1524 708.2973 716.3586 744.3293 755.5872 760.5388 785.7219 815.6364 825.4079 856.8390 858.5281 861.5740 863.4583 891.1996 898.5900 908.7871 930.1889 936.0777 954.4912 963.9263 982.4290 983.3350 988.9386 989.2508 993.4945 999.8132 1001.6762 1027.1826 1027.4841 1033.1179 1078.5925 1091.4648 1104.6571 1117.5349 1126.9810 1173.0963 1173.7048 1187.0875 1189.4831 1191.7127 1199.1514 1207.6750 1221.7685 1223.0319 1230.6222 1237.3759 1243.7312 1310.2325 1329.9543 1331.1292 1332.6372 1341.9482 1351.2496 1363.1376 1381.3015 1385.0442 1439.8384 1441.7261 1442.0914 1462.8619 1470.5958 1473.2860 1484.6428 1485.2497 1566.7081 1579.6672 1590.5325 1594.0973 1612.7338 1614.2489 1642.8723 1688.7184 3013.2494 3026.6448 3038.6999 3079.2277 3112.3398 3118.1549 3120.5230 3125.5593 3128.5373 3136.3891 3140.4217 3146.8749 3151.0869 3164.1120 3165.2247 3169.5189 3183.1793 3570.7950 7.6526 5.5642 8.2497 7.4186 5.3327 6.2072 7.4013 7.5822 5.0813 9.4683 7.4581 9.9888 9.0188 5.8470 7.1906 7.2351 6.6497 9.1581 12.9680 11.8881 7.0960 5.5890 7.5564 11.4509 7.0544 23.2509 5.5389 2.8877 3.4126 5.2657 4.7702 2.8727 2.8547 3.3328 3.2314 6.7801 4.1749 4.6294 5.3175 5.2542 3.0522 2.3657 2.8907 4.7145 6.3354 6.2201 4.6404 6.6527 6.2937 4.2097 4.9581 2.3971 2.9823 2.3075 4.1021 2.7852 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