Gaussian 09 GINC-KIMIK2020 CBGUSER 000284805 EM64L-G09RevD.01 29-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 351.1027999999998 0 1 AuxInfo=1/0/N:21,22,23,24,9,10,11,12,13,14,17,18,15,16,20,19,1,2,5,6,7,8,4,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:50ClClO1O1NNNNCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;s7s9;s8s10;s5;s6;s1s15;s2s16;s3s16s17;s4s15s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7554.inp" -scrdir="/scratch/" chk=000284805.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284805 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 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 20 11 15 37 12 16 38 13 21 22 14 23 24 11 13 25 26 12 14 27 28 29 30 31 32 33 34 35 36 17 20 18 19 19 20 39 40 41 42 43 44 45 46 47 48 49 50 1.7182 1.7182 1.2146 1.2146 1.4893 1.3526 1.0223 1.4893 1.3526 1.0223 1.5004 1.4928 1.4933 1.5004 1.4928 1.4933 1.5313 1.5396 1.1117 1.1075 1.5313 1.5396 1.1117 1.1075 1.1179 1.1221 1.1179 1.1221 1.1114 1.1117 1.1117 1.1114 1.3843 1.5453 1.3843 1.5453 1.4363 1.4363 1.1019 1.0995 1.1026 1.1023 1.1026 1.0993 1.1019 1.0995 1.1026 1.1023 1.1026 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 11 11 15 12 12 16 13 13 21 14 14 23 11 11 11 13 13 25 12 12 12 14 14 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 9 9 33 8 8 8 10 10 35 5 5 17 6 6 18 1 1 15 2 2 16 3 3 16 4 4 15 7 7 7 39 39 40 7 7 7 42 42 43 8 8 8 45 45 46 8 8 8 48 48 49 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 15 37 37 16 38 38 21 22 22 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 17 20 20 18 19 19 15 19 19 16 20 20 16 17 17 15 18 18 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 124.7645 115.6611 119.4934 124.7645 115.6611 119.4935 111.2107 110.572 110.2684 111.2107 110.5721 110.2684 113.1796 107.8078 111.1754 109.5205 109.5386 105.2947 113.1796 107.8077 111.1754 109.5204 109.5386 105.2948 110.5766 109.5451 109.5076 110.7883 110.5401 105.7669 110.5766 109.5451 109.5076 110.7882 110.5401 105.7669 109.7029 113.135 108.6881 109.4071 109.5821 106.2308 109.7029 108.6881 113.1349 109.5821 109.4071 106.2308 121.9129 119.676 118.4069 121.913 119.6759 118.407 120.2884 113.8769 125.8346 120.2884 113.8769 125.8346 119.362 124.889 115.7489 119.362 124.889 115.7489 109.2261 115.0311 108.7168 108.4269 106.8414 108.2922 109.0401 108.8671 115.1232 106.6827 108.6088 108.1932 109.2261 115.0311 108.7169 108.4269 106.8415 108.2922 109.0401 108.8671 115.1231 106.6827 108.6089 108.1932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 37 37 37 11 11 37 37 16 16 16 38 38 38 12 12 38 38 21 21 21 22 22 22 13 13 13 22 22 22 13 13 13 21 21 21 23 23 23 24 24 24 14 14 14 24 24 24 14 14 14 23 23 23 13 13 13 25 25 25 26 26 26 11 11 11 25 25 25 26 26 26 14 14 14 27 27 27 28 28 28 12 12 12 27 27 27 28 28 28 5 5 20 20 5 5 17 17 6 6 19 19 6 6 18 18 1 1 15 15 2 2 16 16 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 16 16 16 16 13 13 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 14 14 14 14 14 14 23 23 23 23 23 23 24 24 24 24 24 24 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 9 29 30 9 29 30 17 20 17 20 10 31 32 10 31 32 18 19 18 19 9 33 34 9 33 34 39 40 41 39 40 41 42 43 44 42 43 44 10 35 36 10 35 36 45 46 47 45 46 47 48 49 50 48 49 50 5 29 30 5 29 30 5 29 30 7 33 34 7 33 34 7 33 34 6 31 32 6 31 32 6 31 32 8 35 36 8 35 36 8 35 36 1 19 1 19 4 18 4 18 2 20 2 20 3 17 3 17 3 16 3 16 4 15 4 15 -174.9365 -52.5551 63.0181 8.3645 130.7459 -113.6809 -178.25 2.5005 -1.6686 179.082 -174.9359 -52.5545 63.0188 8.3651 130.7465 -113.6802 -178.25 2.5004 -1.6685 179.0819 -78.4353 44.0315 161.7668 158.7068 -78.8264 38.9088 58.5847 -63.5777 174.8245 -178.3829 59.4547 -62.1431 -61.8122 -177.8437 60.5098 174.7831 58.7516 -62.8948 -78.4353 161.7666 44.0315 158.7067 38.9087 -78.8265 58.5846 -63.5778 174.8244 -178.383 59.4547 -62.1431 -61.8122 -177.8437 60.5099 174.7831 58.7516 -62.8948 -76.07 162.2789 45.3671 162.6438 40.9926 -75.9192 47.7111 -73.94 169.1482 -62.3865 172.9586 56.8637 57.9293 -66.7256 177.1795 172.9396 48.2847 -67.8102 -76.0697 162.2791 45.3673 162.6441 40.9929 -75.9188 47.7114 -73.9398 169.1484 -62.3863 56.864 172.9589 57.9294 177.1797 -66.7254 172.9399 -67.8098 48.285 0.2302 -179.8165 179.4888 -0.5579 0.6594 -179.4655 -178.6163 1.2588 0.2301 -179.8166 179.4889 -0.5578 0.6596 -179.4654 -178.6162 1.2587 -0.8743 179.2586 179.1698 -0.6973 -0.8742 179.2585 179.1699 -0.6975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 300 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 50 50 50 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= 20910 NPrTT= 102958 LenC2= 15736 LenP2D= 46375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.17D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00243 0.00297 0.00352 0.00365 0.00418 0.00453 0.00458 0.00464 0.00480 0.00511 0.00551 0.00793 0.00912 0.00983 0.01225 0.01530 0.01631 0.01909 0.01938 0.01979 0.01992 0.02008 0.02224 0.02319 0.02773 0.03369 0.03519 0.03894 0.04126 0.04375 0.04453 0.04750 0.04799 0.05060 0.05320 0.05406 0.05412 0.05428 0.06822 0.06831 0.06832 0.06883 0.07253 0.07269 0.07295 0.07303 0.08474 0.08543 0.08885 0.09026 0.09321 0.09374 0.12313 0.12390 0.12439 0.12481 0.12721 0.12850 0.15505 0.15921 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16027 0.16042 0.16111 0.16187 0.17796 0.18062 0.18343 0.19615 0.21555 0.21882 0.21899 0.21932 0.21950 0.22022 0.22085 0.23145 0.24452 0.24982 0.24992 0.24999 0.25000 0.25012 0.25092 0.25569 0.26381 0.27704 0.28554 0.29128 0.29308 0.29548 0.29806 0.31355 0.31500 0.31782 0.32030 0.32337 0.32353 0.32417 0.32424 0.32432 0.32450 0.32540 0.32639 0.32861 0.32891 0.33093 0.33142 0.33209 0.33394 0.33396 0.33400 0.33405 0.33429 0.33431 0.33471 0.33526 0.33535 0.33725 0.33740 0.33762 0.33763 0.33782 0.34180 0.35397 0.38256 0.41152 0.43965 0.44028 0.45962 0.48039 0.52942 0.54474 0.70305 0.86691 0.97801 RFO step: Lambda=-3.17430104D-08. 1 2 3 0.00791920 0.00001521 0.00000000 0.00000575 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 3.46380 3.46380 2.41480 2.41480 2.79997 2.57604 1.94251 2.79997 2.57604 1.94251 2.79692 2.79038 2.79189 2.79692 2.79038 2.79188 2.91149 2.92622 2.08862 2.09735 2.91149 2.92622 2.08862 2.09736 2.08716 2.08469 2.08717 2.08468 2.11934 2.09423 2.09423 2.11934 2.64658 2.89115 2.64659 2.89114 2.72054 2.72054 2.08528 2.11693 2.08665 2.08717 2.08753 2.11616 2.08528 2.11693 2.08665 2.08717 2.08753 2.11616 2.26888 2.02187 1.99151 2.26884 2.02189 1.99152 1.98193 1.96291 1.95363 1.98195 1.96289 1.95362 1.98189 1.88134 1.92887 1.92003 1.89839 1.84870 1.98188 1.88134 1.92888 1.92004 1.89838 1.84870 1.90905 1.91440 1.91224 1.94334 1.91428 1.87010 1.90907 1.91439 1.91222 1.94334 1.91429 1.87010 1.97172 1.95379 1.87133 1.89613 1.91184 1.85508 1.97173 1.87131 1.95381 1.91181 1.89614 1.85509 2.11851 2.08540 2.07915 2.11854 2.08537 2.07915 2.06585 2.02848 2.18886 2.06586 2.02847 2.18886 2.09563 2.17297 2.01458 2.09564 2.17296 2.01458 1.93152 1.97320 1.90842 1.88604 1.87531 1.88630 1.91577 1.91201 1.98078 1.88359 1.88649 1.88251 1.93154 1.97320 1.90841 1.88604 1.87530 1.88630 1.91577 1.91201 1.98078 1.88359 1.88648 1.88251 3.01767 -1.12942 0.91879 -0.07431 2.06179 -2.17318 -3.07488 0.08392 0.01779 -3.10659 3.01725 -1.12984 0.91836 -0.07468 2.06142 -2.17357 -3.07483 0.08407 0.01780 -3.10649 -1.21220 0.93504 2.96303 2.82984 -1.30610 0.72189 1.03252 -1.08595 3.09494 -3.00477 1.15995 -0.94235 -0.97919 -3.04449 1.13366 3.04810 0.98281 -1.12223 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0.00093 0.00095 0.00054 0.00056 -0.00351 -0.00341 -0.00338 -0.00311 -0.00300 -0.00298 0.00096 0.00094 0.00057 0.00055 0.00017 0.00027 0.00036 0.00030 0.00040 0.00049 0.00014 0.00010 0.00012 -0.00002 -0.00006 -0.00004 0.00014 0.00012 0.00012 0.00021 0.00019 0.00019 0.00029 0.00046 0.00037 0.00041 0.00059 0.00049 0.00010 0.00007 0.00008 -0.00005 -0.00008 -0.00007 0.00014 0.00011 0.00012 0.00021 0.00018 0.00019 -0.00055 -0.00063 -0.00067 -0.00061 -0.00070 -0.00073 -0.00061 -0.00069 -0.00073 0.00031 0.00026 0.00013 0.00037 0.00032 0.00019 0.00036 0.00030 0.00018 -0.00055 -0.00063 -0.00067 -0.00061 -0.00070 -0.00073 -0.00061 -0.00070 -0.00073 0.00020 0.00005 0.00018 0.00026 0.00010 0.00023 0.00025 0.00009 0.00022 -0.00035 -0.00036 -0.00038 -0.00038 0.00073 0.00088 0.00076 0.00091 -0.00031 -0.00031 -0.00030 -0.00030 0.00099 0.00085 0.00097 0.00083 -0.00064 -0.00049 -0.00064 -0.00049 -0.00041 -0.00057 -0.00041 -0.00057 0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00004 0.00000 -0.00004 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-0.00001 0.00001 0.00002 0.00004 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00008 -0.00054 -0.00054 -0.00058 -0.00045 -0.00015 0.00005 0.00034 0.00013 0.00012 0.00008 -0.00040 -0.00042 -0.00045 -0.00039 -0.00025 0.00014 0.00027 0.00018 0.00014 0.00014 0.00004 -0.00001 -0.00001 -0.00015 -0.00014 -0.00016 0.00000 0.00001 0.00000 0.00009 0.00010 0.00010 -0.00003 -0.00002 -0.00002 0.00025 0.00019 0.00018 0.00011 0.00004 0.00004 -0.00016 -0.00015 -0.00017 -0.00001 0.00000 -0.00001 0.00007 0.00008 0.00008 -0.00004 -0.00003 -0.00003 0.00023 0.00020 0.00025 0.00027 0.00024 0.00029 0.00026 0.00024 0.00028 0.00039 0.00040 0.00046 0.00030 0.00031 0.00037 0.00033 0.00034 0.00040 0.00022 0.00020 0.00024 0.00026 0.00024 0.00028 0.00025 0.00023 0.00027 0.00029 0.00037 0.00032 0.00020 0.00029 0.00023 0.00023 0.00032 0.00026 -0.00014 -0.00018 -0.00043 -0.00047 -0.00028 0.00023 0.00001 0.00052 0.00003 0.00001 -0.00011 -0.00012 0.00068 0.00008 0.00081 0.00020 -0.00058 0.00006 -0.00054 0.00010 0.00028 -0.00025 0.00030 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00007 -0.00006 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00011 0.00004 0.00007 -0.00007 0.00003 0.00005 0.00007 -0.00004 -0.00001 0.00005 -0.00003 0.00000 -0.00016 0.00001 0.00009 0.00010 0.00002 -0.00004 -0.00016 0.00001 0.00009 0.00010 0.00001 -0.00004 0.00003 0.00004 -0.00007 0.00005 -0.00005 0.00000 0.00002 0.00005 -0.00007 0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00010 0.00008 -0.00002 0.00000 -0.00001 -0.00007 0.00003 0.00008 0.00005 -0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00355 -0.00345 -0.00347 -0.00366 -0.00355 -0.00358 0.00048 0.00081 0.00059 0.00091 -0.00338 -0.00329 -0.00331 -0.00351 -0.00342 -0.00343 0.00057 0.00069 0.00070 0.00082 0.00035 0.00041 0.00049 0.00034 0.00040 0.00048 -0.00001 -0.00004 -0.00003 -0.00001 -0.00004 -0.00004 0.00023 0.00021 0.00022 0.00018 0.00016 0.00017 0.00054 0.00065 0.00056 0.00052 0.00063 0.00054 -0.00006 -0.00008 -0.00008 -0.00006 -0.00008 -0.00008 0.00021 0.00019 0.00019 0.00017 0.00015 0.00015 -0.00032 -0.00042 -0.00042 -0.00035 -0.00045 -0.00045 -0.00035 -0.00045 -0.00045 0.00070 0.00066 0.00059 0.00067 0.00063 0.00056 0.00069 0.00065 0.00058 -0.00033 -0.00043 -0.00043 -0.00036 -0.00046 -0.00045 -0.00037 -0.00046 -0.00046 0.00049 0.00042 0.00049 0.00046 0.00039 0.00046 0.00048 0.00041 0.00048 -0.00049 -0.00053 -0.00081 -0.00085 0.00045 0.00112 0.00077 0.00143 -0.00029 -0.00030 -0.00040 -0.00042 0.00167 0.00092 0.00179 0.00104 -0.00122 -0.00043 -0.00118 -0.00039 -0.00013 -0.00083 -0.00012 -0.00081 3.46380 3.46380 2.41480 2.41480 2.79994 2.57604 1.94251 2.79994 2.57604 1.94252 2.79696 2.79038 2.79188 2.79695 2.79038 2.79187 2.91148 2.92621 2.08862 2.09737 2.91148 2.92622 2.08863 2.09737 2.08723 2.08463 2.08724 2.08462 2.11934 2.09423 2.09423 2.11934 2.64658 2.89116 2.64658 2.89117 2.72054 2.72054 2.08528 2.11692 2.08666 2.08717 2.08753 2.11616 2.08528 2.11692 2.08666 2.08717 2.08753 2.11616 2.26877 2.02191 1.99157 2.26877 2.02192 1.99157 1.98200 1.96287 1.95362 1.98200 1.96287 1.95362 1.98172 1.88134 1.92896 1.92013 1.89840 1.84866 1.98172 1.88134 1.92897 1.92013 1.89840 1.84866 1.90909 1.91443 1.91216 1.94339 1.91423 1.87010 1.90909 1.91444 1.91215 1.94337 1.91425 1.87010 1.97171 1.95381 1.87130 1.89617 1.91174 1.85516 1.97171 1.87131 1.95380 1.91174 1.89616 1.85517 2.11856 2.08538 2.07912 2.11855 2.08539 2.07912 2.06585 2.02849 2.18885 2.06584 2.02849 2.18885 2.09564 2.17297 2.01457 2.09563 2.17298 2.01457 1.93153 1.97324 1.90841 1.88604 1.87529 1.88628 1.91577 1.91200 1.98078 1.88360 1.88648 1.88251 1.93153 1.97324 1.90841 1.88604 1.87529 1.88628 1.91578 1.91200 1.98078 1.88360 1.88647 1.88252 3.01412 -1.13287 0.91532 -0.07796 2.05824 -2.17676 -3.07440 0.08472 0.01838 -3.10569 3.01387 -1.13313 0.91506 -0.07819 2.05800 -2.17700 -3.07426 0.08476 0.01850 -3.10567 -1.21185 0.93545 2.96353 2.83018 -1.30570 0.72237 1.03251 -1.08598 3.09491 -3.00478 1.15991 -0.94239 -0.97896 -3.04427 1.13387 3.04828 0.98297 -1.12206 -1.21170 2.96368 0.93559 2.83032 0.72251 -1.30558 1.03252 -1.08598 3.09491 -3.00476 1.15993 -0.94237 -0.97898 -3.04428 1.13386 3.04826 0.98295 -1.12209 -1.20970 2.95470 0.88783 2.94179 0.82301 -1.24386 0.92902 -1.18977 3.02655 -0.99029 3.11392 1.09434 1.11974 -1.05923 -3.07881 3.13739 0.95842 -1.06116 -1.20964 2.95475 0.88788 2.94184 0.82306 -1.24381 0.92906 -1.18972 3.02659 -0.99020 1.09444 3.11401 1.11983 -3.07872 -1.05914 3.13748 -1.06106 0.95851 -0.00208 3.13873 3.12204 -0.02033 0.02871 -3.11567 -3.09575 0.04306 -0.00196 3.13881 3.12227 -0.02014 0.02948 -3.11573 -3.09509 0.04289 -0.02732 3.11807 3.11503 -0.02276 -0.02667 3.11785 3.11573 -0.02294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.030409 0.007920 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -2.100835e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 20 11 15 37 12 16 38 13 21 22 14 23 24 11 13 25 26 12 14 27 28 29 30 31 32 33 34 35 36 17 20 18 19 19 20 39 40 41 42 43 44 45 46 47 48 49 50 1.833 1.833 1.2779 1.2779 1.4817 1.3632 1.0279 1.4817 1.3632 1.0279 1.4801 1.4766 1.4774 1.4801 1.4766 1.4774 1.5407 1.5485 1.1052 1.1099 1.5407 1.5485 1.1052 1.1099 1.1045 1.1032 1.1045 1.1032 1.1215 1.1082 1.1082 1.1215 1.4005 1.5299 1.4005 1.5299 1.4396 1.4397 1.1035 1.1202 1.1042 1.1045 1.1047 1.1198 1.1035 1.1202 1.1042 1.1045 1.1047 1.1198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 11 11 15 12 12 16 13 13 21 14 14 23 11 11 11 13 13 25 12 12 12 14 14 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 9 9 33 8 8 8 10 10 35 5 5 17 6 6 18 1 1 15 2 2 16 3 3 16 4 4 15 7 7 7 39 39 40 7 7 7 42 42 43 8 8 8 45 45 46 8 8 8 48 48 49 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 15 37 37 16 38 38 21 22 22 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 17 20 20 18 19 19 15 19 19 16 20 20 16 17 17 15 18 18 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 129.9973 115.8446 114.1048 129.995 115.8457 114.1058 113.5562 112.4662 111.9345 113.5576 112.4656 111.9343 113.5537 107.7927 110.5163 110.0094 108.7696 105.9227 113.5531 107.7927 110.5168 110.0099 108.7693 105.9225 109.3807 109.6868 109.5631 111.3452 109.6802 107.1487 109.3817 109.6867 109.5623 111.345 109.6805 107.1486 112.971 111.9442 107.2194 108.6403 109.5403 106.2883 112.972 107.2182 111.945 109.5388 108.6406 106.2887 121.3816 119.4845 119.1267 121.3832 119.4827 119.1268 118.3646 116.2231 125.4123 118.3648 116.223 125.4122 120.071 124.5021 115.4267 120.0715 124.5015 115.4267 110.6682 113.0558 109.3443 108.0621 107.4471 108.077 109.7657 109.5501 113.4904 107.9216 108.0877 107.8598 110.669 113.056 109.3441 108.062 107.4465 108.0768 109.7656 109.5502 113.4904 107.9215 108.0876 107.86 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 37 37 37 11 11 37 37 16 16 16 38 38 38 12 12 38 38 21 21 21 22 22 22 13 13 13 22 22 22 13 13 13 21 21 21 23 23 23 24 24 24 14 14 14 24 24 24 14 14 14 23 23 23 13 13 13 25 25 25 26 26 26 11 11 11 25 25 25 26 26 26 14 14 14 27 27 27 28 28 28 12 12 12 27 27 27 28 28 28 5 5 20 20 5 5 17 17 6 6 19 19 6 6 18 18 1 1 15 15 2 2 16 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 16 16 16 16 13 13 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 14 14 14 14 14 14 23 23 23 23 23 23 24 24 24 24 24 24 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 9 29 30 9 29 30 17 20 17 20 10 31 32 10 31 32 18 19 18 19 9 33 34 9 33 34 39 40 41 39 40 41 42 43 44 42 43 44 10 35 36 10 35 36 45 46 47 45 46 47 48 49 50 48 49 50 5 29 30 5 29 30 5 29 30 7 33 34 7 33 34 7 33 34 6 31 32 6 31 32 6 31 32 8 35 36 8 35 36 8 35 36 1 19 1 19 4 18 4 18 2 20 2 20 3 17 3 17 3 16 3 16 4 15 4 172.8998 -64.711 52.643 -4.2574 118.1318 -124.5142 -176.1778 4.8082 1.0193 -177.9946 172.8756 -64.735 52.6183 -4.2789 118.1105 -124.5362 -176.1749 4.8168 1.0196 -177.9887 -69.454 53.5739 169.7693 162.1379 -74.8342 41.3612 59.1592 -62.2201 177.327 -172.1604 66.4603 -53.9926 -56.1036 -174.4362 64.9538 174.6435 56.311 -64.299 -69.4562 169.7692 53.5736 162.1353 41.3607 -74.8349 59.1627 -62.2172 177.3301 -172.1567 66.4634 -53.9892 -56.1031 -174.4356 64.9541 174.6428 56.3104 -64.3 -69.2921 169.3161 50.893 168.5724 47.1806 -71.2425 53.249 -68.1428 173.4341 -56.7795 178.3766 62.6673 64.1181 -60.7257 -176.435 179.72 54.8762 -60.8331 -69.2884 169.3195 50.8966 168.5758 47.1837 -71.2392 53.2525 -68.1396 173.4374 -56.7625 62.6826 178.3916 64.1352 -176.4198 -60.7107 179.737 -60.818 54.8911 -0.0909 179.8666 178.9265 -1.116 1.6188 -178.5787 -177.4175 2.385 -0.0957 179.8581 178.916 -1.1302 1.593 -178.5713 -177.4379 2.3978 -1.4957 178.6768 178.546 -1.2815 -1.5204 178.6869 178.5249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.1027999999998 AuxInfo=1/0/N:21,22,23,24,9,10,11,12,13,14,17,18,15,16,20,19,1,2,5,6,7,8,4,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:50ClClO1O1NNNNCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;s7s9;s8s10;s5;s6;s1s15;s2s16;s3s16s17;s4s15s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.262691 0.000000 2.884511 5.083323 0.000000 5.083323 2.884511 5.394058 0.000000 2.984814 5.155603 4.745177 2.812992 0.000000 5.155602 2.984815 2.812990 4.745177 5.635350 0.000000 6.191956 7.718526 8.215199 5.065288 3.890057 8.887028 0.000000 7.718533 6.191944 5.065293 8.215194 8.887030 3.890049 11.632373 0.000000 5.065605 6.949231 7.206402 4.116895 2.483101 8.003562 2.485789 11.279508 0.000000 6.949226 5.065608 4.116889 7.206402 8.003560 2.483101 11.279507 2.485789 10.423814 0.000000 4.460629 5.424856 6.118228 2.615233 1.489306 6.585944 3.024292 9.919281 1.531256 9.040441 0.000000 5.424851 4.460630 2.615227 6.118226 6.585941 1.489305 9.919278 3.024290 9.040439 1.531257 7.708455 0.000000 5.285787 7.790292 7.626169 5.055844 3.174329 8.647664 1.500389 11.572530 1.539604 11.017543 2.563404 9.586946 0.000000 7.790296 5.285784 5.055845 7.626169 8.647668 3.174325 11.572535 1.500389 11.017548 1.539603 9.586953 2.563403 11.497821 0.000000 2.695871 4.078846 3.624976 2.388301 1.352609 4.282884 4.972614 7.605203 3.781037 6.658866 2.518906 5.259658 4.453511 7.311663 0.000000 4.078845 2.695871 2.388300 3.624977 4.282884 1.352609 7.605202 4.972611 6.658868 3.781035 5.259661 2.518904 7.311661 4.453511 2.930538 0.000000 1.718236 4.545317 2.352483 3.607905 2.392763 3.762323 5.988174 6.817314 4.858977 5.893425 3.789115 4.400047 5.352557 6.662092 1.384263 2.525768 0.000000 4.545317 1.718236 3.607905 2.352482 3.762324 2.392764 6.817311 5.988168 5.893429 4.858977 4.400051 3.789113 6.662090 5.352557 2.525769 1.384264 2.828986 0.000000 2.648264 4.122909 1.214633 4.180212 3.740705 2.507432 7.254145 5.494509 6.222509 4.474274 5.029838 2.969808 6.736311 5.300579 2.511428 1.545308 1.436330 2.517827 0.000000 4.122909 2.648263 4.180212 1.214634 2.507435 3.740705 5.494508 7.254141 4.474279 6.222507 2.969813 5.029835 5.300579 6.736311 1.545310 2.511427 2.517827 1.436329 2.966738 0.000000 7.550909 8.595961 9.571585 5.874087 5.055982 10.076903 1.492826 12.936020 3.127348 12.512865 3.907093 11.193415 2.469904 12.795621 6.172724 8.800925 7.294072 7.881604 8.560704 6.520055 0.000000 6.486910 8.427988 8.500160 6.021428 4.715439 9.328971 1.493294 11.659820 3.782143 11.607604 4.198252 10.238600 2.460826 11.783991 5.660947 8.105270 6.461102 7.469859 7.656381 6.280795 2.450091 0.000000 8.595963 7.550900 5.874088 9.571579 10.076901 5.055975 12.936016 1.492825 12.512862 3.127347 11.193415 3.907090 12.795612 2.469902 8.800922 6.172719 7.881603 7.294066 6.520053 8.560698 14.274131 12.929351 0.000000 8.428003 6.486891 6.021438 8.500153 9.328976 4.715429 11.659823 1.493294 11.607607 3.782142 10.238606 4.198249 11.783989 2.460826 8.105273 5.660943 7.469866 6.461094 6.280799 7.656377 12.929358 11.572274 2.450089 0.000000 6.123756 7.312554 8.138104 4.431575 3.408192 8.696977 2.713460 12.067848 1.111671 11.151241 2.149823 9.825090 2.179446 11.720599 4.609349 7.376744 5.790965 6.467247 7.100214 5.033353 2.795101 4.167898 13.340770 12.359010 0.000000 4.817172 7.383666 7.133730 4.653647 2.664332 8.180581 3.442019 11.536057 1.107545 10.532061 2.190121 9.122758 2.176603 11.262649 3.957575 6.837983 4.852775 6.209219 6.242861 4.847520 4.035766 4.610464 12.693523 11.991313 1.764092 0.000000 7.312545 6.123760 4.431565 8.138104 8.696972 3.408192 12.067845 2.713461 11.151239 1.111671 9.825089 2.149823 11.720592 2.179445 7.376740 4.609347 6.467241 5.790965 5.033346 7.100212 13.340771 12.359005 2.795102 4.167897 11.925036 11.181889 0.000000 7.383654 4.817180 4.653634 7.133730 8.180575 2.664333 11.536055 3.442018 10.532059 1.107544 9.122757 2.190120 11.262643 2.176602 6.837977 3.957571 6.209210 4.852775 4.847510 6.242858 12.693524 11.991308 4.035767 4.610462 11.181890 10.621951 1.764093 0.000000 5.022734 5.020442 6.356419 2.207199 2.140463 6.491764 3.902919 10.046105 2.193035 8.950051 1.117861 7.710204 3.512044 9.549069 2.803910 5.221609 4.129891 4.214109 5.218435 2.820650 4.515201 5.182952 11.328849 10.419082 2.384610 2.642265 9.767324 8.896333 0.000000 4.977440 5.214118 6.395619 2.474929 2.143171 6.603416 2.596667 9.724127 2.193060 9.067356 1.122081 7.784336 2.724583 9.436565 2.869072 5.329082 4.156677 4.368844 5.274283 2.996795 3.523450 3.662106 11.064970 9.882881 2.610184 3.115757 9.917806 9.192073 1.786153 0.000000 5.020429 5.022735 2.207184 6.356415 6.491754 2.140463 10.046097 3.902919 8.950044 2.193034 7.710198 1.117861 9.549057 3.512043 5.221600 2.803904 4.214097 4.129888 2.820638 5.218429 11.328843 10.419072 4.515201 5.182950 9.767318 8.896329 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0.000000 2.431673 6.167723 4.822680 3.864114 1.027932 6.141637 3.815151 8.875242 2.499050 8.459872 2.140078 7.017879 2.883203 8.917334 2.014816 4.800626 2.525511 4.525280 3.964686 3.403395 5.008864 4.534168 9.882264 9.242557 3.565224 2.395229 9.160053 8.765864 2.853607 2.883117 7.016189 6.873448 3.690491 2.336178 8.452661 9.997524 0.000000 6.167711 2.431752 3.864064 4.822734 6.141681 1.027933 8.876438 3.815077 8.460012 2.499108 7.018011 2.140090 8.917816 2.883353 4.800658 2.014826 4.525282 2.525559 3.403379 3.964736 9.883667 9.244030 5.008823 4.534084 9.160196 8.765732 3.565262 2.395228 7.016067 6.873909 2.853508 2.883222 9.997879 8.452965 2.336380 3.690782 6.759875 0.000000 7.252969 8.075122 9.224972 5.236010 4.639187 9.534539 2.132664 11.844394 2.778757 11.905274 3.355841 10.746759 2.740480 11.874471 5.705673 8.266887 6.891052 7.298155 8.122787 5.944786 1.103484 3.405015 13.114873 11.651491 2.193801 3.760594 12.829182 12.104607 3.813036 2.940856 11.088309 10.624502 3.055568 3.770733 11.068391 12.836846 4.958197 9.740614 0.000000 7.697811 9.469296 9.943907 6.708301 5.578024 10.597761 2.175058 12.608168 3.598496 12.899688 4.570251 11.681809 2.807803 12.826301 6.709786 9.324588 7.691708 8.527405 8.971085 7.213715 1.120229 2.810570 13.793056 12.359195 3.246626 4.385590 13.761522 13.223352 5.250148 4.258198 12.019520 11.409738 2.592659 3.743173 12.088452 13.827874 5.612496 10.909768 1.799756 0.000000 7.771234 8.408190 9.552760 5.911574 5.456595 9.785224 2.116557 11.577707 4.062029 12.012019 4.439351 10.931735 3.416718 11.771163 6.328079 8.606272 7.392265 7.707820 8.504839 6.511830 1.104210 2.649006 12.836253 11.185939 3.803902 5.091591 12.933022 12.317482 5.104102 3.722597 11.410705 10.678561 3.754735 4.201502 10.956395 12.713256 5.761078 9.973394 1.779780 1.800511 0.000000 5.154014 7.895297 7.074493 5.831512 4.221935 8.092634 2.122793 9.474091 4.010944 10.114551 4.266517 8.873006 2.684192 9.980839 4.860528 6.949190 5.298094 6.618101 6.355229 5.672029 3.400502 1.104483 10.491401 9.258813 4.678082 4.673376 10.842369 10.677256 5.357984 3.908222 9.270265 8.348292 3.244698 2.289085 9.432073 11.034937 4.065949 8.598100 4.232226 3.827655 3.643847 0.000000 6.752156 8.271066 8.431023 6.187714 5.249449 8.987076 2.120209 10.232783 4.612594 11.009547 4.850314 9.903792 3.407260 10.692153 5.895045 7.888964 6.589821 7.318562 7.583152 6.342834 2.670477 1.104672 11.356417 9.800615 4.917478 5.511776 11.826796 11.510398 5.823327 4.176496 10.425189 9.436142 3.871841 3.560301 10.012326 11.677183 5.347632 9.323239 3.649893 3.141043 2.391792 1.786355 0.000000 6.568676 9.371372 8.770099 7.022457 5.392772 9.811117 2.180738 11.251632 4.314165 11.889327 5.057153 10.640512 2.816556 11.748322 6.293880 8.623124 6.865440 8.173916 8.030018 7.084179 2.799656 1.119822 12.274018 10.978224 4.661385 4.961253 12.631043 12.419438 6.074843 4.740748 11.009421 10.139341 2.790052 2.926397 11.161697 12.791338 5.174375 10.282762 3.833448 2.702112 3.087238 1.800522 1.798074 0.000000 8.073776 7.252900 5.234873 9.224387 9.533462 4.638910 11.844200 2.132674 11.904255 2.778883 10.745802 3.355621 11.873587 2.740544 8.265918 5.705094 7.297081 6.890546 5.943902 8.122051 13.114949 11.651501 1.103484 3.405011 12.828229 12.103392 2.194141 3.760848 11.087325 10.623735 3.812920 2.940369 12.835788 11.067276 3.770778 3.055657 9.739370 4.958175 13.311611 14.008641 13.160328 10.713026 11.710731 12.508643 0.000000 9.467915 7.697866 6.707192 9.943390 10.596677 5.577801 12.607961 2.175062 12.898697 3.598534 11.680858 4.570059 12.825424 2.807809 9.323624 6.709251 8.526338 7.691254 7.212877 8.970368 13.793203 12.359141 1.120229 2.810593 13.760615 13.222180 3.246740 4.385772 12.018548 11.408958 5.250028 4.257832 13.826868 12.087295 3.743173 2.592684 10.908502 5.612559 14.008744 14.729418 13.700809 11.480745 12.263164 13.254566 1.799755 0.000000 8.406303 7.770933 5.910129 9.551749 9.783575 5.456183 11.576920 2.116555 12.010443 4.062106 10.930188 4.439134 11.769715 3.416730 8.604795 6.327220 7.706280 7.391413 6.510640 8.503625 12.835780 11.185355 1.104210 2.648971 12.931514 12.315750 3.804200 5.091731 11.409140 10.677161 5.104009 3.722214 12.711681 10.954695 4.201485 3.754758 9.971559 5.760951 13.159781 13.700190 12.775299 10.244655 11.131490 12.002206 1.779774 1.800510 0.000000 7.894048 5.153668 5.830580 7.073611 8.091379 4.221617 9.474058 2.122786 10.113530 4.010907 8.871828 4.266452 9.980143 2.684169 6.948023 4.859815 6.616985 5.297296 5.671233 6.354116 10.491745 9.259108 3.400496 1.104482 10.841386 10.676086 4.678165 4.673235 9.268906 8.347276 5.357950 3.908322 11.034260 9.431126 2.289031 3.244690 8.596777 4.065828 10.713207 11.481067 10.245475 8.551763 8.981559 10.242929 4.232224 3.827673 3.643817 0.000000 8.269167 6.751700 6.186336 8.429803 8.985251 5.248995 10.231969 2.120206 11.007884 4.612595 9.902043 4.850145 10.690709 3.407249 7.887311 5.894082 7.316934 6.588784 6.341639 7.581685 11.355981 9.800067 2.670466 1.104671 11.825190 11.508614 4.917658 5.511738 10.423356 9.434510 5.823241 4.176369 11.675724 10.010618 3.560259 3.871848 9.321279 5.347447 11.710180 12.262677 11.131526 8.980710 9.553040 10.677740 3.649867 3.141070 2.391750 1.786353 0.000000 9.370015 6.568620 7.021435 8.769431 9.809919 5.392546 11.251456 2.180734 11.888309 4.314163 10.639420 5.057059 11.747508 2.816542 8.622048 6.293289 8.172813 6.864854 7.083379 8.029109 12.274262 10.978251 2.799656 1.119822 12.630094 12.418269 4.661461 4.961253 11.008233 10.138400 6.074792 4.740672 12.790505 11.160588 2.926360 2.790055 10.281429 5.174416 12.508807 13.254756 12.002916 10.242625 10.678300 11.932519 3.833462 2.702145 3.087199 1.800521 1.798076 0.000000 0.2933640 0.0833224 0.0806604 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 277 278 278 278 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 102958 LenC2= 16115 LenP2D= 47319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.28D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 280 280 280 280 280 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1912.86337572373 -1912.73611553735 0.127260186380 -1913.14090526209 -0.404789724736 -1913.15101791737 -0.010112655283 -1913.29726004919 -0.146242131824 -1913.31315789903 -0.015897849838 -1913.31993724295 -0.006779343921 -1913.32026920093 -0.000331957972 -1913.32027935239 -0.000010151469 -1913.32018290523 0.000096447167 -1913.32019288520 -0.000009979976 -1913.32018713328 0.000005751923 -1913.32019356368 -0.000006430402 -1913.32019384836 -0.000000284679 -1913.32019386250 -0.000000014142 -1913.32019386593 -0.000000003422 -1913.32019386616 -0.000000000235 -1913.32019386616 0.000000000004 -1913.32019387 18 1.906853304989e+03 -9.269631717658e+03 3.065648285052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. 7.36392751e-06 -5.22949648e-01 1.74697707e-04 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 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022959471 -0.000043542 0.049939194 0.022959584 -0.000076304 -0.049939116 0.047058213 0.000719842 0.071519240 -0.047058218 0.000672526 -0.071519313 -0.015057265 -0.000270322 -0.016759932 0.015057081 -0.000259409 0.016759519 -0.012988445 -0.003987517 0.014478059 0.012986421 -0.003994384 -0.014476953 -0.004228380 0.002965244 -0.001200082 0.004227777 0.002965792 0.001198716 0.000468987 0.002056544 -0.009645800 -0.000468057 0.002063413 0.009644747 0.005923157 -0.002006868 -0.005989676 -0.005921360 -0.002004020 0.005990449 0.012866893 -0.000040316 -0.002927536 -0.012867025 -0.000038984 0.002926854 0.014717173 -0.000182467 -0.029634705 -0.014716338 -0.000162709 0.029635083 -0.034967411 -0.001003533 -0.075376483 0.034966037 -0.000953643 0.075377236 0.015259631 0.001451472 -0.008663153 0.012011691 0.002286392 -0.011536694 -0.015259599 0.001455738 0.008662831 -0.012012015 0.002293165 0.011534488 0.002334584 -0.001369390 0.002779857 0.001528362 0.001562704 0.001049949 -0.002334634 -0.001371047 -0.002779388 -0.001528125 0.001562500 -0.001050948 -0.002220246 -0.006547030 0.008053470 -0.004075526 0.008756444 0.005534486 0.002219674 -0.006552137 -0.008049299 0.004075864 0.008752920 -0.005539964 -0.004355554 -0.001646837 0.000740873 -0.000963909 -0.001545407 -0.002562363 0.000964469 -0.001544139 0.002563446 0.004355096 -0.001647464 -0.000739436 0.004480914 0.000679865 0.003797702 -0.004481070 0.000677453 -0.003798038 -0.001148016 0.000869337 -0.000593727 -0.007547055 -0.001008050 0.008169177 -0.000208181 -0.001446148 -0.000593999 0.000934146 0.000488297 0.001923041 -0.001187509 -0.001229235 -0.001355526 -0.008874141 0.000492798 0.006253795 0.001148105 0.000869964 0.000594159 0.007547408 -0.001012938 -0.008168763 0.000208280 -0.001445949 0.000595256 -0.000933498 0.000487000 -0.001922921 0.001187621 -0.001228585 0.001356498 0.008873874 0.000488964 -0.006254311 0.075377236 0.016654228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1913.35228623648 -1913.35242679793 -0.000140561446 -1913.35242079741 0.000006000514 -1913.35242773418 -0.000006936762 -1913.35262682280 -0.000199088621 -1913.35263297854 -0.000006155738 -1913.35263203556 0.000000942977 -1913.35263304404 -0.000001008482 -1913.35263308736 -0.000000043323 -1913.35263309722 -0.000000009860 -1913.35263309790 -0.000000000681 -1913.35263309836 -0.000000000457 -1913.35263309843 -0.000000000073 -1913.35263310 13 1.905868329084e+03 -9.277008272846e+03 3.069718296538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.00117 -0.01537 0.00646 -0.00555 0.03407 -0.04176 0.03006 0.04478 0.04185 0.04512 -0.10559 -0.10925 -0.05279 0.01247 0.01488 -0.01538 0.01247 0.00010 0.00751 0.00742 -0.01935 0.01806 0.00185 -0.00022 0.00069 -0.00310 0.00133 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74383 1.22402 0.97478 1.00994 1.08845 0.92941 1.79893 1.80281 1.78556 0.22752 0.22794 0.22876 0.87543 0.91744 0.70305 0.87451 0.98479 0.64234 0.74383 1.22402 0.97478 1.00994 1.08845 0.92941 1.79893 1.80281 1.78556 0.22752 0.22794 0.22876 0.87543 0.91744 0.70305 0.87451 0.98479 0.64234 1.13255 0.85912 0.97551 0.87939 1.23915 0.98682 1.13427 0.35085 0.37293 0.28975 1.13255 0.85912 0.97551 0.87939 1.23915 0.98681 1.13427 0.35086 0.37293 0.28974 1.15915 0.83110 0.82406 0.74868 0.96441 1.13659 1.00025 0.09095 0.44916 0.18510 1.15915 0.83110 0.82406 0.74868 0.96441 1.13660 1.00024 0.09094 0.44917 0.18507 1.15938 0.83098 0.83132 0.72555 1.12867 0.90401 0.97956 0.31115 0.07998 0.14506 1.15938 0.83098 0.83132 0.72555 1.12873 0.90409 0.97942 0.31121 0.08006 0.14491 1.17428 0.81416 0.72096 0.65958 0.88083 0.88007 0.90455 0.14289 0.13111 0.20330 1.17428 0.81416 0.72096 0.65958 0.88083 0.88004 0.90458 0.14289 0.13101 0.20341 1.17432 0.81422 0.73648 0.62585 0.79858 0.97887 0.85587 0.03429 0.20772 0.07230 1.17432 0.81422 0.73648 0.62585 0.79860 0.97886 0.85586 0.03429 0.20769 0.07232 1.17436 0.81422 0.73160 0.61640 0.93347 0.82413 0.86165 0.22915 0.02957 0.11558 1.17436 0.81422 0.73160 0.61639 0.93346 0.82419 0.86159 0.22914 0.02962 0.11555 1.17442 0.81388 0.76960 0.30161 0.85794 0.76962 0.93081 -0.06052 0.17208 -0.39164 1.17442 0.81388 0.76960 0.30161 0.85794 0.76962 0.93082 -0.06053 0.17206 -0.39159 1.17432 0.81391 0.71880 0.79183 0.88946 0.94128 0.75406 0.28544 0.30702 -0.04577 1.17432 0.81391 0.71880 0.79182 0.88946 0.94128 0.75406 0.28545 0.30701 -0.04576 1.17450 0.81384 0.78436 0.28931 0.90739 0.74857 0.85732 0.06981 0.18343 0.05956 1.17450 0.81384 0.78436 0.28932 0.90739 0.74857 0.85732 0.06979 0.18343 0.05954 1.17429 0.81436 0.73350 0.68934 0.85544 0.94838 0.87220 0.15231 0.22695 0.15215 1.17431 0.81433 0.73487 0.68164 0.93285 0.83037 0.90841 0.21037 0.12222 0.19817 1.17429 0.81436 0.73350 0.68934 0.85549 0.94838 0.87214 0.15236 0.22695 0.15210 1.17431 0.81433 0.73487 0.68164 0.93284 0.83029 0.90850 0.21035 0.12216 0.19825 0.51344 0.25757 0.51128 0.27610 0.51344 0.25757 0.51129 0.27610 0.51094 0.24221 0.50493 0.21847 0.51094 0.24224 0.50493 0.21845 0.51104 0.29231 0.51653 0.27760 0.51653 0.27760 0.51104 0.29231 0.48844 0.19981 0.48844 0.19981 0.51534 0.25566 0.50831 0.30214 0.51283 0.25957 0.51338 0.25742 0.51294 0.26282 0.50891 0.30199 0.51534 0.25566 0.50831 0.30213 0.51283 0.25957 0.51338 0.25742 0.51294 0.26282 0.50891 0.30199 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl Cl O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.039514 -0.039513 -0.220340 -0.220340 -0.389436 -0.389428 -0.095658 -0.095666 -0.511745 -0.511756 -0.298505 -0.298493 -0.330130 -0.330118 0.662198 0.662166 -0.630336 -0.630345 0.111895 0.111932 -0.618917 -0.607534 -0.618923 -0.607533 0.228988 0.212617 0.228992 0.212611 0.246854 0.276593 0.246824 0.276618 0.196655 0.205871 0.205869 0.196655 0.311755 0.311752 0.228995 0.189550 0.227592 0.229204 0.224243 0.189107 0.229002 0.189550 0.227591 0.229203 0.224243 0.189106 0.00000 -7.34755934e-05 -7.62407363e-01 4.25041120e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -1.9378 0.0011 1.9378 -106.4059 -153.9911 -178.1828 0.0008 -7.5033 -0.0069 39.7874 -7.7979 -31.9895 0.0008 -7.5033 -0.0069 -0.0419 23.6484 0.0654 -0.0175 -11.6831 0.0144 -0.0027 -5.7555 0.0100 -10.0556 -12939.9228 -2166.7338 -2507.1028 -0.2441 31.5464 -0.3488 0.1001 -122.7509 0.1028 -2604.9797 -2743.3841 -776.7480 -0.0063 3.2007 -0.1663 0 -1913.3526331 5.689E-9 7.521E-6 29.580933,-5.7975113,-23.7834217,0.0005969,-5.5785249,-0.005112 C01 [X(C16H26Cl2N4O2)] -0.0000735 -0.7624074 0.000425 @ -0.000002063 0.000001556 0.000006539 0.000002859 -0.000000169 -0.000004964 0.000003743 0.000018866 0.000007023 -0.000010103 -0.000012671 -0.000004940 0.000006237 -0.000011589 -0.000006679 -0.000005690 -0.000012716 0.000003958 -0.000003289 -0.000008435 0.000002628 0.000005898 -0.000008795 -0.000002062 0.000002512 0.000002559 -0.000000153 -0.000001551 0.000004545 0.000001634 -0.000000105 0.000000083 0.000004272 0.000004502 -0.000003041 -0.000005261 0.000003619 -0.000005621 -0.000005482 -0.000007502 -0.000005830 0.000003593 -0.000026166 -0.000005797 -0.000002738 0.000024163 0.000020111 -0.000000113 0.000004930 0.000016966 -0.000001895 -0.000002609 -0.000009015 0.000002852 -0.000002196 -0.000050282 0.000004138 0.000001477 0.000034737 -0.000000764 0.000008926 0.000001525 0.000003542 0.000001303 0.000010148 -0.000003694 -0.000008694 0.000003474 -0.000004277 -0.000001728 0.000007889 0.000002647 0.000001417 0.000001206 -0.000004448 0.000000765 -0.000002526 -0.000000033 -0.000000739 0.000000284 0.000006786 0.000000191 -0.000002524 -0.000000735 0.000000183 0.000002053 -0.000001473 0.000002944 0.000006137 0.000004652 0.000001080 0.000002730 0.000003082 -0.000002040 0.000008319 -0.000007202 -0.000004090 0.000002371 0.000002238 0.000000010 -0.000000574 0.000001634 0.000000637 -0.000000309 -0.000002087 0.000002987 0.000002292 -0.000001141 0.000000771 -0.000000382 -0.000000860 -0.000001392 -0.000001877 0.000001107 -0.000000948 0.000000468 -0.000002229 -0.000002563 -0.000001407 -0.000002333 -0.000001470 -0.000000428 -0.000003480 0.000002049 0.000001460 0.000000292 0.000001189 -0.000000985 -0.000002466 -0.000003016 -0.000002673 0.000000040 0.000000457 0.000003020 0.000001496 0.000002175 -0.000001445 0.000002208 0.000001204 -0.000000304 0.000003433 -0.000002046 0.000000808 -0.000000344 -0.000001082 -0.000001090 0.000002364 0.000002852 -0.000003123 -0.000000303 351.1027999999998 AuxInfo=1/0/N:21,22,23,24,9,10,11,12,13,14,17,18,15,16,20,19,1,2,5,6,7,8,4,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:50ClClO1O1NNNNCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;s7s9;s8s10;s5;s6;s1s15;s2s16;s3s16s17;s4s15s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000284805 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H26Cl2N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.1027999999998 0 1 AuxInfo=1/0/N:21,22,23,24,9,10,11,12,13,14,17,18,15,16,20,19,1,2,5,6,7,8,4,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:50ClClO1O1NNNNCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;s7s9;s8s10;s5;s6;s1s15;s2s16;s3s16s17;s4s15s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8518.inp" -scrdir="/scratch/" chk=000284805-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284805 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 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000051 0.000015 0.059698 0.022621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.014503e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2388.0690161220 308 704 308 100 100 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 50 50 50 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 0 351.1027999999998 AuxInfo=1/0/N:21,22,23,24,9,10,11,12,13,14,17,18,15,16,20,19,1,2,5,6,7,8,4,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:50ClClO1O1NNNNCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;s7s9;s8s10;s5;s6;s1s15;s2s16;s3s16s17;s4s15s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.497036 0.000000 3.031803 5.220408 0.000000 5.220412 3.031797 5.537498 0.000000 3.014816 5.286424 4.816077 2.842513 0.000000 5.286389 3.014858 2.842454 4.816090 5.644159 0.000000 5.756021 7.655137 7.820602 5.045410 3.727282 8.507399 0.000000 7.653911 5.755847 5.044382 7.819936 8.506316 3.726963 10.489690 0.000000 4.900178 7.216313 7.213273 4.284083 2.466616 8.049718 2.525330 10.775561 0.000000 7.216149 4.900309 4.283900 7.213305 8.049647 2.466629 10.776487 2.525345 10.471570 0.000000 4.450402 5.682326 6.227381 2.752273 1.481682 6.686654 3.043057 9.540960 1.540694 9.135977 0.000000 5.682198 4.450462 2.752115 6.227369 6.686581 1.481681 9.541931 3.042907 9.135958 1.540693 7.869098 0.000000 4.943150 7.857415 7.393417 5.111623 3.097438 8.439983 1.480068 10.727573 1.548491 10.762112 2.584239 9.413122 0.000000 7.856872 4.943317 5.111126 7.393296 8.439596 3.097405 10.728262 1.480066 10.761868 1.548490 9.412851 2.584230 10.921301 0.000000 2.785736 4.195626 3.696727 2.435746 1.363182 4.281154 4.721252 7.244605 3.800938 6.691899 2.578781 5.347164 4.324282 7.110887 0.000000 4.195616 2.785741 2.435735 3.696721 4.281155 1.363182 7.245607 4.720607 6.691958 3.800919 5.347225 2.578755 7.111242 4.324088 2.918113 0.000000 1.832962 4.664125 2.406162 3.681880 2.409985 3.758983 5.629105 6.556075 4.824851 5.976075 3.833697 4.505677 5.130650 6.540258 1.400513 2.510898 0.000000 4.664125 1.832962 3.681879 2.406157 3.759005 2.410005 6.557124 5.628488 5.976182 4.824878 4.505771 3.833696 6.540676 5.130519 2.510905 1.400514 2.831269 0.000000 2.786459 4.218317 1.277857 4.260749 3.759330 2.500358 6.859327 5.314402 6.210778 4.569612 5.097637 3.076491 6.500528 5.233690 2.524021 1.529923 1.439649 2.527444 0.000000 4.218321 2.786459 4.260759 1.277858 2.500388 3.759343 5.315230 6.858468 4.569707 6.210774 3.076579 5.097613 5.234011 6.500271 1.529930 2.524021 2.527447 1.439650 2.983971 0.000000 7.128889 8.387293 9.157559 5.676472 4.812900 9.619041 1.476604 11.654730 3.108570 11.922147 3.762773 10.748219 2.473419 11.821412 5.849096 8.367048 6.904355 7.513296 8.127045 6.220799 0.000000 5.992436 8.279294 7.977783 5.999338 4.594254 8.817790 1.477405 10.315500 3.823466 10.918228 4.270497 9.705735 2.458563 10.752203 5.393735 7.640434 6.042241 7.135732 7.161138 6.069933 2.448040 0.000000 8.385809 7.128768 5.675262 9.156858 9.617803 4.812583 11.654416 1.476606 11.921005 3.108635 10.747100 3.762563 11.820419 2.473438 8.365932 5.848430 7.512095 6.903742 6.219843 8.126156 12.880889 11.397814 0.000000 8.277839 5.992176 5.998228 7.976911 8.816430 4.593918 10.315234 1.477398 10.917057 3.823457 9.704470 4.270378 10.751279 2.458548 7.639189 5.392992 7.134487 6.041466 6.069012 7.160031 11.397925 10.035704 2.448032 0.000000 5.983590 7.686335 8.208559 4.665526 3.400315 8.839173 2.823381 11.614960 1.105248 11.286578 2.153139 10.003322 2.188752 11.539550 4.672404 7.496609 5.804888 6.640103 7.153375 5.202886 2.841044 4.249206 12.812694 11.698591 0.000000 4.640956 7.698658 7.169859 4.848779 2.675532 8.278143 3.462889 11.145220 1.109873 10.678752 2.191838 9.280777 2.176148 11.113379 4.015314 6.917747 4.850784 6.338063 6.270148 4.979765 4.080213 4.612592 12.217292 11.416091 1.768177 0.000000 7.686174 5.983712 4.665358 8.208591 8.839103 3.400328 11.615833 2.823541 11.286554 1.105249 10.003334 2.153137 11.539746 2.188759 7.496557 4.672396 6.640004 5.804921 5.202798 7.153383 12.813768 11.699707 2.841280 4.249328 12.144183 11.429598 0.000000 7.698775 4.641102 4.848840 7.170038 8.278325 2.675584 11.146328 3.462897 10.678977 1.109872 9.281039 2.191844 11.113832 2.176145 6.917918 4.015431 6.338194 4.850944 4.979848 6.270347 12.218614 11.417411 4.080368 4.612544 11.429842 10.876203 1.768174 0.000000 5.039832 5.494461 6.576106 2.528682 2.125523 6.780553 3.995047 9.893054 2.198266 9.246587 1.104479 8.038525 3.536143 9.601928 2.949028 5.483717 4.255299 4.513363 5.407264 3.104078 4.456919 5.303494 11.126846 10.118854 2.427864 2.603715 10.138397 9.260498 0.000000 5.005890 5.367190 6.489266 2.493664 2.122970 6.639341 2.638586 9.240764 2.176119 9.050505 1.103169 7.878460 2.764009 9.147991 2.879528 5.356509 4.182236 4.392454 5.310085 3.015647 3.277493 3.818409 10.513227 9.246097 2.558454 3.098426 9.972969 9.216731 1.776335 0.000000 5.494675 5.039815 2.528951 6.576157 6.780701 2.125523 9.894135 3.994978 9.246711 2.198265 8.038702 1.104482 9.602336 3.536143 5.483871 2.949133 4.513540 4.255375 3.104222 5.407394 11.128004 10.120237 4.456811 5.303433 10.138502 9.260376 2.427878 2.603700 8.155929 8.196101 0.000000 5.366660 5.005987 2.493032 6.489134 6.638975 2.122957 9.241545 2.638430 9.050249 2.176121 7.878200 1.103167 9.148037 2.764026 5.356175 2.879348 4.392033 4.182120 3.015286 5.309855 10.514171 9.247208 3.277110 3.818351 9.972736 9.216229 2.558432 3.098433 8.195676 7.850304 1.776335 0.000000 5.624743 8.959560 8.275595 6.168260 4.064285 9.489205 2.165409 11.753017 2.183058 11.797213 3.533850 10.417622 1.121505 11.985201 5.337468 8.155842 6.058740 7.624546 7.455224 6.309549 2.727400 2.876294 12.804011 11.782541 2.519992 2.464665 12.543303 12.163515 4.362320 3.801801 10.557882 10.126427 0.000000 4.028675 7.682362 6.569556 5.170351 2.798955 7.877647 2.095205 10.037768 2.184930 10.119419 2.855917 8.726610 1.108221 10.315687 3.890670 6.572927 4.437255 6.204177 5.791801 5.019018 3.394751 2.538665 11.051468 10.125228 3.100351 2.511316 10.833337 10.547413 3.895666 3.114552 8.885077 8.383151 1.784127 0.000000 7.682018 4.028869 5.170038 6.569518 7.877412 2.799008 10.038699 2.095187 10.119362 2.184910 8.726483 2.856006 10.315927 1.108220 6.572710 3.890581 6.203923 4.437199 5.018860 5.791628 11.052715 10.126418 3.394752 2.538624 10.833315 10.547142 3.100335 2.511189 8.884756 8.383266 3.895720 3.114762 11.405479 9.796281 0.000000 8.959085 5.625141 6.167820 8.275686 9.488970 4.064364 11.753789 2.165420 11.797121 2.183064 10.417527 3.533852 11.985299 1.121507 8.155640 5.337417 7.624243 6.058798 6.309321 7.455163 12.805134 11.783486 2.727437 2.876296 12.543281 12.163215 2.519907 2.464764 10.557690 10.126550 4.362316 3.801761 13.058793 11.405302 1.784131 0.000000 2.431673 6.167723 4.822680 3.864114 1.027932 6.141637 3.815151 8.875241 2.499051 8.459872 2.140077 7.017879 2.883203 8.917334 2.014815 4.800625 2.525511 4.525280 3.964686 3.403395 5.008864 4.534168 9.882263 9.242556 3.565223 2.395228 9.160053 8.765864 2.853606 2.883117 7.016188 6.873448 3.690492 2.336178 8.452661 9.997524 0.000000 6.167711 2.431751 3.864064 4.822733 6.141681 1.027934 8.876438 3.815077 8.460012 2.499108 7.018011 2.140091 8.917816 2.883354 4.800658 2.014826 4.525282 2.525559 3.403380 3.964735 9.883666 9.244030 5.008823 4.534083 9.160196 8.765732 3.565262 2.395228 7.016067 6.873909 2.853509 2.883223 9.997879 8.452965 2.336380 3.690782 6.759875 0.000000 7.252970 8.075123 9.224972 5.236011 4.639188 9.534540 2.132664 11.844393 2.778757 11.905274 3.355842 10.746759 2.740480 11.874472 5.705673 8.266887 6.891053 7.298155 8.122788 5.944787 1.103484 3.405016 13.114873 11.651491 2.193802 3.760594 12.829183 12.104608 3.813036 2.940856 11.088310 10.624503 3.055568 3.770733 11.068391 12.836846 4.958198 9.740615 0.000000 7.697811 9.469297 9.943907 6.708301 5.578024 10.597762 2.175058 12.608167 3.598495 12.899688 4.570250 11.681810 2.807802 12.826301 6.709785 9.324587 7.691708 8.527405 8.971085 7.213716 1.120229 2.810571 13.793056 12.359195 3.246626 4.385590 13.761522 13.223352 5.250148 4.258198 12.019520 11.409738 2.592659 3.743172 12.088453 13.827874 5.612496 10.909768 1.799756 0.000000 7.771234 8.408190 9.552760 5.911574 5.456595 9.785224 2.116557 11.577707 4.062028 12.012019 4.439352 10.931735 3.416718 11.771163 6.328079 8.606272 7.392265 7.707820 8.504840 6.511831 1.104210 2.649007 12.836253 11.185939 3.803903 5.091591 12.933022 12.317482 5.104102 3.722597 11.410705 10.678561 3.754735 4.201502 10.956395 12.713256 5.761078 9.973394 1.779780 1.800512 0.000000 5.154014 7.895296 7.074493 5.831512 4.221935 8.092633 2.122793 9.474091 4.010943 10.114551 4.266516 8.873005 2.684191 9.980838 4.860527 6.949190 5.298094 6.618101 6.355229 5.672028 3.400502 1.104482 10.491401 9.258812 4.678082 4.673375 10.842369 10.677256 5.357984 3.908221 9.270264 8.348292 3.244699 2.289085 9.432073 11.034938 4.065949 8.598100 4.232227 3.827655 3.643847 0.000000 6.752156 8.271066 8.431023 6.187714 5.249449 8.987076 2.120209 10.232783 4.612594 11.009546 4.850314 9.903792 3.407260 10.692153 5.895044 7.888964 6.589821 7.318562 7.583152 6.342835 2.670477 1.104672 11.356416 9.800615 4.917478 5.511776 11.826796 11.510398 5.823327 4.176495 10.425189 9.436142 3.871841 3.560301 10.012325 11.677183 5.347632 9.323239 3.649893 3.141044 2.391792 1.786355 0.000000 6.568676 9.371372 8.770099 7.022458 5.392772 9.811117 2.180738 11.251632 4.314165 11.889327 5.057153 10.640512 2.816555 11.748323 6.293880 8.623124 6.865441 8.173916 8.030019 7.084179 2.799656 1.119822 12.274018 10.978224 4.661385 4.961253 12.631044 12.419439 6.074843 4.740748 11.009421 10.139341 2.790052 2.926397 11.161697 12.791339 5.174376 10.282762 3.833449 2.702112 3.087238 1.800523 1.798075 0.000000 8.073776 7.252900 5.234872 9.224387 9.533462 4.638910 11.844201 2.132675 11.904255 2.778883 10.745803 3.355620 11.873588 2.740544 8.265918 5.705095 7.297081 6.890546 5.943902 8.122051 13.114949 11.651501 1.103484 3.405012 12.828229 12.103391 2.194141 3.760848 11.087325 10.623736 3.812920 2.940369 12.835789 11.067276 3.770779 3.055657 9.739371 4.958176 13.311612 14.008641 13.160329 10.713026 11.710731 12.508644 0.000000 9.467915 7.697866 6.707192 9.943390 10.596676 5.577801 12.607961 2.175063 12.898697 3.598535 11.680858 4.570059 12.825424 2.807808 9.323625 6.709251 8.526338 7.691254 7.212876 8.970367 13.793203 12.359141 1.120229 2.810593 13.760615 13.222179 3.246741 4.385772 12.018549 11.408958 5.250028 4.257832 13.826868 12.087295 3.743174 2.592685 10.908502 5.612560 14.008745 14.729418 13.700809 11.480745 12.263163 13.254566 1.799755 0.000000 8.406303 7.770933 5.910129 9.551749 9.783575 5.456183 11.576920 2.116556 12.010444 4.062106 10.930188 4.439134 11.769715 3.416730 8.604795 6.327221 7.706281 7.391413 6.510640 8.503625 12.835780 11.185355 1.104210 2.648971 12.931515 12.315750 3.804201 5.091731 11.409141 10.677161 5.104010 3.722214 12.711682 10.954696 4.201485 3.754758 9.971559 5.760951 13.159782 13.700190 12.775299 10.244655 11.131490 12.002207 1.779775 1.800509 0.000000 7.894048 5.153668 5.830580 7.073611 8.091378 4.221617 9.474058 2.122787 10.113530 4.010908 8.871827 4.266453 9.980143 2.684169 6.948023 4.859816 6.616985 5.297296 5.671233 6.354115 10.491744 9.259107 3.400497 1.104483 10.841386 10.676086 4.678166 4.673235 9.268906 8.347276 5.357951 3.908323 11.034260 9.431125 2.289031 3.244691 8.596777 4.065828 10.713207 11.481067 10.245475 8.551763 8.981558 10.242929 4.232225 3.827674 3.643818 0.000000 8.269167 6.751701 6.186336 8.429802 8.985251 5.248996 10.231969 2.120206 11.007885 4.612595 9.902043 4.850146 10.690709 3.407250 7.887312 5.894082 7.316935 6.588784 6.341640 7.581685 11.355981 9.800067 2.670466 1.104672 11.825190 11.508614 4.917659 5.511738 10.423357 9.434510 5.823242 4.176369 11.675724 10.010619 3.560259 3.871849 9.321279 5.347448 11.710181 12.262677 11.131526 8.980710 9.553040 10.677741 3.649869 3.141069 2.391750 1.786354 0.000000 9.370015 6.568620 7.021435 8.769430 9.809918 5.392546 11.251456 2.180734 11.888309 4.314163 10.639419 5.057060 11.747508 2.816542 8.622048 6.293289 8.172813 6.864854 7.083379 8.029109 12.274261 10.978251 2.799657 1.119822 12.630094 12.418268 4.661461 4.961253 11.008233 10.138400 6.074793 4.740673 12.790505 11.160588 2.926360 2.790056 10.281428 5.174416 12.508807 13.254755 12.002916 10.242625 10.678299 11.932519 3.833463 2.702146 3.087198 1.800521 1.798076 0.000000 C16H26Cl2N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.1027999999998 AuxInfo=1/0/N:21,22,23,24,9,10,11,12,13,14,17,18,15,16,20,19,1,2,5,6,7,8,4,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1/rA:50ClClO1O1NNNNCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s9;s6s10;s7s9;s8s10;s5;s6;s1s15;s2s16;s3s16s17;s4s15s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2933640 0.0833224 0.0806604 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= 20910 NPrTT= 102958 LenC2= 16115 LenP2D= 47319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.28D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 281 281 281 281 281 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1912.88278820825 -1911.91698292787 0.965805280376 -1912.89738176620 -0.980398838327 -1913.31427127543 -0.416889509230 -1913.29295796432 0.021313311108 -1913.28123134110 0.011726623222 -1913.35160620530 -0.070374864200 -1913.35233700093 -0.000730795629 -1913.35241246437 -0.000075463448 -1913.35241795313 -0.000005488754 -1913.35261796492 -0.000200011795 -1913.35261279978 0.000005165147 -1913.35260953559 0.000003264183 -1913.35262442928 -0.000014893683 -1913.35262455538 -0.000000126101 -1913.35262457638 -0.000000021002 -1913.35262457677 -0.000000000391 -1913.35262457677 -0.000000000003 -1913.35262457687 -0.000000000093 -1913.35262458 19 1.905868366066e+03 -9.277008406952e+03 3.069718400187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523284 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= 630000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 1.92D+03 3.60D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.52D+03 1.24D+01. 150 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 3.37D+00 2.14D-01. 150 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 1.06D-03 2.53D-03. 84 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 7.94D-08 2.59D-05. 11 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 1.73D-11 4.64D-07. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 3.74D-15 5.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 698 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.246 25.580 239.092 0.041 0.073 171.562 825.073 224.394 557.796 0.284 0.349 251.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6397.700S 2018-03-29T11:37:14.000+02:00 -100.70683 -100.70683 -18.74827 -18.74827 -14.05020 -14.05019 -13.99497 -13.99496 -9.99640 -9.99637 -9.98457 -9.98453 -9.95593 -9.95591 -9.93354 -9.93354 -9.92915 -9.92914 -9.91411 -9.91411 -9.91326 -9.91326 -9.90999 -9.90998 -9.18550 -9.18549 -7.01113 -7.01112 -6.99761 -6.99761 -6.99730 -6.99730 -0.94754 -0.94373 -0.88634 -0.88548 -0.84068 -0.84062 -0.79535 -0.78345 -0.74132 -0.72407 -0.70895 -0.66686 -0.64187 -0.64050 -0.63832 -0.63721 -0.61685 -0.57912 -0.57434 -0.56812 -0.53344 -0.52438 -0.50937 -0.50578 -0.47609 -0.46975 -0.44141 -0.43531 -0.43020 -0.42682 -0.42326 -0.42008 -0.40863 -0.40331 -0.40254 -0.39443 -0.39115 -0.38629 -0.37934 -0.37192 -0.36671 -0.36399 -0.35518 -0.34778 -0.34636 -0.34477 -0.34416 -0.34357 -0.33067 -0.32805 -0.32657 -0.32042 -0.31977 -0.31062 -0.30886 -0.30816 -0.30151 -0.29306 -0.27623 -0.27575 -0.27324 -0.27115 -0.20800 -0.20706 -0.20220 -0.18404 -0.16588 -0.16583 -0.12754 -0.02575 -0.02353 -0.02109 -0.01302 0.05532 0.05832 0.07477 0.07482 0.08241 0.08387 0.09456 0.09739 0.09777 0.10051 0.10366 0.10778 0.10910 0.11237 0.11340 0.13075 0.13151 0.13935 0.14640 0.15018 0.15183 0.16202 0.16453 0.16453 0.16540 0.17401 0.17484 0.18132 0.18453 0.18612 0.18699 0.18890 0.19135 0.20426 0.20766 0.20882 0.20998 0.21923 0.22050 0.22938 0.23453 0.23539 0.24343 0.24938 0.24945 0.25482 0.26243 0.26497 0.27159 0.27198 0.28581 0.29025 0.29469 0.30983 0.31063 0.32261 0.32481 0.32805 0.32811 0.33573 0.34286 0.34321 0.34896 0.35004 0.35131 0.35606 0.36341 0.36814 0.36824 0.37677 0.38083 0.38364 0.38592 0.39453 0.39910 0.40114 0.40882 0.42171 0.42884 0.43924 0.44540 0.45869 0.45989 0.46461 0.46948 0.47052 0.48682 0.48966 0.50789 0.51729 0.53310 0.54231 0.56066 0.57072 0.57552 0.58576 0.59771 0.59940 0.64839 0.64923 0.65205 0.66412 0.67875 0.67986 0.69612 0.71727 0.72053 0.72663 0.73979 0.76357 0.76482 0.78499 0.79530 0.82064 0.82069 0.83472 0.83999 0.84788 0.86114 0.87666 0.88608 0.88804 0.90843 0.90931 0.93243 0.93654 0.93813 0.95037 0.95344 0.96081 0.96925 0.98255 0.99144 1.01087 1.02652 1.03105 1.03591 1.04917 1.05774 1.06309 1.07759 1.08596 1.09117 1.11492 1.11558 1.11806 1.11982 1.12356 1.14083 1.14249 1.14713 1.16804 1.17125 1.17397 1.20077 1.23843 1.24308 1.24393 1.25900 1.26055 1.30165 1.33763 1.34851 1.39108 1.39708 1.47149 1.48168 1.48245 1.55792 1.68901 1.77048 5.87688 5.88024 5.91265 5.91422 5.93441 5.95363 8.83330 8.86795 22.23973 22.49131 22.49548 22.51827 22.54769 22.54783 22.58871 22.58965 22.59113 22.59628 22.61406 22.61638 22.65611 22.65644 22.70825 22.74953 31.48791 31.51443 31.51534 31.53486 41.55173 41.58341 217.73523 217.77502 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl Cl O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.039503 -0.039502 -0.220343 -0.220343 -0.389438 -0.389431 -0.095657 -0.095663 -0.511771 -0.511783 -0.298479 -0.298469 -0.330114 -0.330096 0.662211 0.662182 -0.630350 -0.630358 0.111885 0.111923 -0.618935 -0.607526 -0.618944 -0.607525 0.228991 0.212622 0.228994 0.212616 0.246848 0.276586 0.246818 0.276611 0.196647 0.205873 0.205869 0.196647 0.311754 0.311752 0.228998 0.189554 0.227595 0.229204 0.224241 0.189106 0.229006 0.189555 0.227594 0.229203 0.224240 0.189105 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 Cl Cl O O N N N N C C C C C C C C C C C C C C C C -0.039503 -0.039502 -0.220343 -0.220343 -0.077684 -0.077678 -0.095657 -0.095663 -0.070159 -0.070173 0.224955 0.224960 0.072406 0.072420 0.662211 0.662182 -0.630350 -0.630358 0.111885 0.111923 0.027212 0.035025 0.027211 0.035023 0.00000 1.21104741e-04 -1.11872633e-03 7.62426205e-01 3.77245732e+02 2.55798892e+01 2.39091545e+02 4.07266223e-02 7.28614404e-02 1.71561925e+02 0.0016 0.0022 0.0024 3.1691 5.7221 6.8547 10.1482 15.3703 27.3636 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9882 15.3193 27.0453 28.4738 41.5329 44.7195 48.2701 73.2039 73.6966 92.2919 102.0359 127.2400 135.6083 155.5312 169.2879 180.9135 188.4754 204.9708 211.8105 218.3874 236.0733 239.8033 242.0270 254.8662 282.2402 294.0141 310.5832 312.9321 322.6412 350.4452 351.4334 353.1595 376.4280 377.6530 412.9740 415.4429 418.0726 441.9045 448.6026 496.7006 500.3615 509.5353 546.5596 583.2316 655.1416 660.9623 731.9280 735.9267 746.9115 748.8755 807.1121 818.0109 820.2356 824.7863 829.5325 874.6040 888.8090 901.8484 956.7662 973.6417 992.9901 1013.4534 1037.8065 1037.8482 1063.9355 1063.9824 1075.7111 1084.0577 1088.7244 1095.7490 1101.6540 1102.7005 1135.2789 1135.6518 1170.4536 1171.4601 1215.1385 1215.3468 1232.0480 1258.4005 1264.4043 1268.8984 1271.6498 1282.8600 1290.8933 1295.4057 1325.4185 1326.5663 1357.3936 1357.6475 1370.5567 1371.0800 1379.6110 1392.0419 1420.9483 1420.9707 1439.6242 1442.8178 1443.6282 1447.3198 1458.8630 1459.0644 1463.6737 1463.9252 1467.3446 1470.4675 1473.9636 1474.9954 1475.1516 1475.9116 1481.3241 1482.0714 1486.4959 1486.5400 1525.8463 1546.5891 1596.5354 1603.1628 2838.4566 2838.4978 2851.2203 2851.2434 2866.6929 2867.2212 2985.1221 2985.2131 2998.7830 2998.8107 3015.9739 3016.2985 3021.5659 3021.6727 3030.5558 3030.5922 3056.5985 3056.6471 3075.2023 3075.2285 3080.0202 3080.0294 3085.8452 3085.8916 3444.2013 3444.2858 4.5061 5.9888 3.9763 5.5906 4.0503 2.5995 3.2592 16.2006 5.8874 3.6128 3.6359 6.3767 3.6962 3.1104 4.3591 2.8481 2.6976 1.6930 3.0619 1.2577 1.5128 1.2752 1.4732 5.3600 9.6814 10.0714 2.3274 2.5832 3.6837 2.7610 6.3628 2.9104 2.2637 2.4026 2.8235 2.0362 2.7925 3.8735 7.9791 3.4202 2.8827 3.5215 3.7591 3.7522 1.5421 1.4083 2.1869 2.4122 9.5929 7.0122 6.0162 2.4898 4.2503 10.4337 2.5878 2.9200 2.7106 3.3250 1.8801 1.9277 2.0981 2.1390 1.5404 1.5449 1.8977 1.8918 2.2291 1.5532 1.4814 1.9707 2.2377 2.4784 1.4536 1.4730 2.0337 1.8553 1.3443 1.2504 4.7313 1.7547 1.8037 2.4469 2.1034 2.0795 1.2750 1.6589 1.3831 1.3301 1.4990 1.4586 1.5185 1.4084 4.5722 6.2290 1.1408 1.1408 1.3247 1.1723 1.1734 1.2797 1.0640 1.0667 1.0543 1.0536 1.1068 1.1226 1.1215 1.0645 1.0627 1.1493 1.0649 1.0920 1.0553 1.0552 10.0304 10.6023 4.5825 4.9128 1.0699 1.0699 1.0570 1.0570 1.0577 1.0577 1.0666 1.0667 1.0873 1.0873 1.0614 1.0615 1.0729 1.0729 1.0724 1.0724 1.0943 1.0943 1.1027 1.1026 1.1011 1.1011 1.1004 1.1004 1.0749 1.0750 0.0002 0.0008 0.0017 0.0027 0.0041 0.0031 0.0045 0.0512 0.0188 0.0181 0.0223 0.0608 0.0400 0.0443 0.0736 0.0549 0.0565 0.0419 0.0809 0.0353 0.0497 0.0432 0.0508 0.2051 0.4544 0.5130 0.1323 0.1490 0.2259 0.1998 0.4630 0.2139 0.1890 0.2019 0.2837 0.2071 0.2876 0.4457 0.9461 0.4971 0.4252 0.5387 0.6616 0.7520 0.3900 0.3625 0.6903 0.7697 3.1531 2.3170 2.3091 0.9816 1.6848 4.1819 1.0492 1.3160 1.2617 1.5933 1.0140 1.0767 1.2189 1.2944 0.9775 0.9805 1.2656 1.2618 1.5197 1.0755 1.0345 1.3941 1.6001 1.7756 1.1038 1.1193 1.6415 1.5001 1.1695 1.0882 4.2314 1.6372 1.6989 2.3212 2.0041 2.0163 1.2518 1.6401 1.4315 1.3791 1.6272 1.5840 1.6806 1.5599 5.1272 7.1117 1.3571 1.3572 1.6175 1.4378 1.4409 1.5794 1.3342 1.3379 1.3308 1.3304 1.4040 1.4302 1.4355 1.3645 1.3625 1.4750 1.3768 1.4133 1.3739 1.3738 13.7591 14.9418 6.8820 7.4394 5.0789 5.0788 5.0626 5.0627 5.1211 5.1230 5.6001 5.6005 5.7608 5.7609 5.6885 5.6901 5.7712 5.7717 5.8028 5.8029 6.0235 6.0237 6.1443 6.1437 6.1543 6.1543 6.1740 6.1742 7.5130 7.5134 0.7809 0.0872 0.0831 0.1449 1.1872 0.8822 0.5698 2.0527 0.0887 0.7461 2.7100 4.2656 0.7939 1.3832 0.8765 5.3756 0.2732 0.7325 0.8817 0.0500 2.9924 1.3698 0.4632 0.2002 0.3944 0.1479 23.7229 1.7019 2.8688 2.0508 19.2190 0.0809 0.1121 2.0809 1.5235 2.6994 12.5864 5.5011 0.9527 16.4693 0.0783 6.2207 18.8149 0.4416 212.5342 14.1032 85.5970 1.6675 1.5437 0.2428 84.8802 18.3822 0.6192 2.4878 0.1716 26.3528 0.0056 2.3988 4.6032 30.4501 47.3566 11.2900 14.3804 15.6936 13.9140 12.4227 7.5192 1.4262 14.5107 5.8914 1.7778 18.2586 8.7281 3.8643 38.3109 4.4117 32.7593 12.3142 52.3163 0.0098 8.3892 6.1584 34.0482 0.0018 0.0542 3.9006 0.1402 2.5443 1.8039 21.8978 8.8789 12.5258 0.9039 153.9397 5.3997 1.5392 8.5842 5.1663 29.5393 0.2178 14.7202 1.5695 3.2117 13.0265 69.3255 2.6990 56.0209 22.4510 6.0650 0.4909 24.4576 6.3196 16.3489 12.0551 1.8400 1101.6530 283.2725 4.7581 100.2147 35.5402 124.4521 27.4619 519.5077 124.8657 50.7934 42.4817 43.8433 18.3238 24.6406 19.4147 52.1577 16.8441 18.2877 45.4710 53.0481 33.1918 16.9123 13.5965 23.9770 34.8494 9.0480 72.6869 121.0868 3.1811 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.01 0.06 -0.03 -0.01 0.05 0.02 -0.01 0.07 -0.02 0.02 0.08 0.00 0.02 0.04 0.00 -0.02 0.03 0.13 -0.03 -0.06 -0.13 0.03 -0.06 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