Gaussian 09 GINC-KIMIK2065 CBGUSER 000145021 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1925999999999 0 1 AuxInfo=1/0/N:11,13,15,17,12,16,14,18,5,6,7,9,8,10,1,3,2,4/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:34CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s1s2;s3s4;s1;s2;s3;s4;s7;s8;s9s11;s10s12;s7;s8;s9s15;s10s16;s1;s2;s3;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15057.inp" -scrdir="/scratch/" chk=000145021.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145021 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 2 5 7 19 5 8 20 4 6 9 21 6 10 22 23 24 25 26 11 15 12 16 13 17 14 18 13 27 14 28 29 30 17 31 18 32 33 34 1.6314 1.4671 1.5353 1.0949 1.4696 1.5352 1.0945 1.5669 1.5115 1.5346 1.0874 1.5009 1.5314 1.0887 1.0859 1.0858 1.0859 1.0821 1.4093 1.4007 1.4091 1.4014 1.3979 1.4052 1.3995 1.4046 1.3963 1.0896 1.395 1.0895 1.0873 1.0883 1.4039 1.0873 1.4053 1.0875 1.0887 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 5 7 1 1 5 5 8 4 4 6 6 9 3 3 6 6 10 1 1 2 2 23 3 3 4 4 25 1 1 11 2 2 12 3 3 13 4 4 14 7 7 13 8 8 14 9 9 11 10 10 12 7 7 17 8 8 18 9 9 15 10 10 16 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 7 19 7 19 19 8 20 8 20 20 9 21 9 21 21 10 22 10 22 22 23 24 23 24 24 25 26 25 26 26 11 15 15 12 16 16 13 17 17 14 18 18 13 27 27 14 28 28 11 29 29 12 30 30 17 31 31 18 32 32 15 33 33 16 34 34 108.8313 119.1885 143.8123 105.9049 109.746 107.9276 119.5923 144.0172 105.7014 109.9086 118.2126 115.8714 121.2142 115.9056 115.3548 116.7585 115.6949 124.1779 114.8431 114.7437 118.406 117.2448 117.1857 118.3945 111.7493 117.0575 120.2695 117.2793 119.2181 112.1656 115.5022 123.9848 115.7043 115.4152 124.2609 115.8467 122.0224 120.8762 116.2057 118.6491 124.0663 116.3197 120.5462 119.9092 117.3532 120.4429 119.9625 117.3344 119.9077 120.6075 118.1426 120.2429 120.0103 118.4049 119.2664 120.8246 117.6461 119.572 120.6711 117.752 120.8205 119.6929 118.2654 120.6893 120.2678 117.909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 19 19 7 7 19 19 2 2 5 5 19 19 8 8 20 20 1 1 5 5 20 20 9 9 21 21 9 9 21 21 4 4 6 6 21 21 10 10 22 22 3 3 6 6 22 22 1 1 15 15 1 1 11 11 2 2 16 16 2 2 12 12 3 3 17 17 3 3 13 13 4 4 18 18 4 4 14 14 7 7 27 27 8 8 28 28 7 7 31 31 8 8 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 2 2 2 2 5 5 5 5 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 4 4 4 4 6 6 6 6 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 8 20 8 20 23 24 23 24 11 15 11 15 11 15 23 24 23 24 12 16 12 16 12 16 10 22 10 22 25 26 25 26 13 17 13 17 13 17 25 26 25 26 14 18 14 18 14 18 13 27 13 27 17 31 17 31 14 28 14 28 18 32 18 32 11 29 11 29 15 33 15 33 12 30 12 30 16 34 16 34 9 29 9 29 10 30 10 30 9 33 9 33 10 34 10 34 73.3135 -53.2216 -53.5125 179.9524 -174.9377 -36.1459 -5.0394 133.7524 -133.2713 21.0334 168.4618 -37.2335 -1.214 153.0907 -38.4548 -177.1475 133.1159 -5.5768 -129.2978 25.8875 174.0744 -30.7403 2.7064 157.8918 4.4256 144.1383 -138.7286 0.9841 -145.6124 -3.5531 2.703 144.7623 89.9445 -78.8101 21.7617 -146.9929 -126.7163 64.5291 148.8505 8.0638 -1.8306 -142.6174 87.508 -80.8203 156.7112 -11.6172 -52.5819 139.0897 133.1321 -29.6054 -23.3518 173.9107 -129.9448 32.5695 24.3133 -173.1725 134.346 -28.1269 -22.9844 174.5428 -132.1911 31.344 22.8983 -173.5666 -149.1213 17.4081 20.1273 -173.3434 150.3452 -16.8118 -19.0356 173.8073 -150.6206 15.9456 18.6036 -174.8303 150.0104 -17.5642 -18.5656 173.8598 0.9922 -165.8654 164.1576 -2.6999 2.1646 -164.6141 165.0849 -1.6939 -3.4364 163.8997 -166.5018 0.8342 -2.37 165.4904 -166.3802 1.4802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9375 LenP2D= 32239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.17D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00697 0.00964 0.01451 0.01501 0.01584 0.01702 0.01828 0.01892 0.02007 0.02034 0.02058 0.02063 0.02094 0.02109 0.02116 0.02140 0.02146 0.02162 0.02202 0.02235 0.02292 0.02438 0.02686 0.03021 0.03200 0.03342 0.03492 0.03560 0.06148 0.07061 0.08255 0.08739 0.09388 0.10058 0.10385 0.11339 0.11557 0.11961 0.12695 0.14351 0.15476 0.15552 0.15623 0.15649 0.15779 0.15800 0.15844 0.15874 0.15943 0.17517 0.18569 0.19368 0.20252 0.21342 0.21692 0.21780 0.21842 0.22483 0.23621 0.24354 0.25701 0.27887 0.28735 0.29170 0.29477 0.30950 0.31546 0.32775 0.34277 0.34373 0.34864 0.34880 0.34964 0.34976 0.35023 0.35088 0.35107 0.35113 0.35154 0.35166 0.35291 0.35299 0.35353 0.35795 0.38187 0.40515 0.40646 0.41166 0.42632 0.43282 0.44640 0.44833 0.45136 0.45452 0.45777 0.47571 RFO step: Lambda=-2.55042364D-06. 1 2 3 0.00143975 0.00000166 0.00000000 0.00001387 0.00001377 0.00001377 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 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 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 2.94267 2.93059 2.86990 2.07689 2.93421 2.87166 2.07734 3.02239 2.89978 2.85270 2.07347 2.89234 2.84747 2.07357 2.07047 2.07083 2.06761 2.06706 2.69393 2.69527 2.69984 2.69080 2.67730 2.69181 2.68562 2.68408 2.66917 2.07396 2.66258 2.07393 2.07065 2.07339 2.66938 2.07294 2.67517 2.07274 2.07342 2.07140 1.97590 1.91546 2.58524 1.83213 1.85685 1.97892 1.92115 2.58649 1.83209 1.85487 2.04136 1.98029 2.12083 2.03135 2.03653 2.04024 1.97454 2.16066 2.02419 2.01473 1.99277 2.13510 2.13456 1.99038 1.98853 2.05956 2.05541 2.05457 2.05870 1.98208 1.98449 2.14486 2.02376 1.98603 2.14449 2.02230 2.13460 2.09740 2.03185 2.06657 2.16289 2.03168 2.11375 2.07742 2.07189 2.11388 2.07750 2.07235 2.10120 2.09336 2.07843 2.10136 2.08959 2.07883 2.09622 2.09968 2.06802 2.09830 2.10053 2.06563 2.11504 2.08498 2.07152 2.11374 2.08908 2.07084 1.22055 -0.85445 -0.85108 -2.92607 -2.77861 -0.26289 0.17927 2.69499 -2.14408 0.44865 2.91771 -0.77274 -0.03887 2.55386 -0.26446 -2.77525 2.68533 0.17454 -2.17198 0.41979 2.88932 -0.80210 -0.05923 2.53253 0.04979 2.45428 -2.39989 0.00460 -2.56619 -0.08179 0.10691 2.59130 1.50367 -1.42038 0.31963 -2.60442 -2.35215 1.00699 2.57658 0.09481 -0.11642 -2.59820 1.55890 -1.35023 2.75915 -0.14998 -0.82885 2.54521 2.31204 -0.61260 -0.32065 3.03790 -2.25508 0.67377 0.32640 -3.02794 2.31306 -0.61522 -0.31901 3.03589 -2.25566 0.67586 0.32569 -3.02597 -2.64089 0.34629 0.29082 -3.00518 2.65244 -0.32364 -0.28402 3.02308 -2.63198 0.33288 0.29453 -3.02380 2.62641 -0.36530 -0.28696 3.00451 0.01133 -2.97717 2.93663 -0.05186 0.00863 -2.95731 2.93753 -0.02841 -0.02762 2.94971 -2.96029 0.01704 -0.02609 2.96716 -2.96175 0.03149 0.00021 0.00005 0.00034 -0.00008 -0.00002 0.00028 0.00000 -0.00001 -0.00004 0.00000 0.00005 0.00006 0.00003 0.00003 0.00007 0.00003 0.00005 0.00010 -0.00009 0.00017 -0.00017 0.00016 0.00000 0.00006 -0.00007 0.00014 0.00029 0.00005 0.00023 0.00004 0.00005 0.00004 -0.00003 0.00003 0.00004 0.00003 0.00003 0.00003 -0.00001 0.00018 -0.00013 0.00023 -0.00011 0.00000 0.00013 0.00016 -0.00003 -0.00014 0.00003 0.00000 -0.00008 0.00005 0.00000 0.00003 0.00000 -0.00005 0.00005 -0.00001 -0.00013 0.00007 -0.00007 0.00003 0.00004 0.00001 0.00006 0.00001 0.00007 -0.00009 -0.00005 0.00003 0.00002 0.00002 -0.00006 0.00004 0.00001 -0.00007 0.00006 0.00008 -0.00012 0.00004 -0.00005 0.00010 -0.00006 -0.00005 0.00010 -0.00006 -0.00003 0.00004 -0.00001 0.00003 0.00002 -0.00005 0.00004 0.00004 -0.00008 0.00003 0.00001 -0.00004 -0.00005 0.00003 0.00001 -0.00009 0.00005 0.00003 -0.00004 0.00003 -0.00002 0.00006 -0.00003 -0.00007 -0.00008 -0.00012 -0.00006 -0.00005 0.00005 0.00006 0.00008 0.00009 -0.00003 -0.00004 -0.00007 -0.00008 -0.00005 -0.00004 -0.00001 0.00000 0.00002 0.00003 0.00003 0.00005 -0.00001 0.00002 0.00010 0.00003 0.00003 -0.00004 0.00001 -0.00002 -0.00001 -0.00004 0.00005 0.00002 -0.00006 -0.00002 -0.00003 0.00001 0.00005 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 0.00102 -0.00015 0.00020 0.00001 -0.00035 -0.00011 0.00000 -0.00025 -0.00027 0.00030 0.00003 -0.00025 0.00019 0.00002 0.00012 0.00011 0.00001 0.00003 -0.00015 -0.00009 -0.00025 -0.00008 -0.00017 -0.00005 -0.00031 0.00009 0.00025 0.00000 0.00012 -0.00001 0.00002 -0.00001 0.00005 -0.00010 0.00011 -0.00007 -0.00005 -0.00003 -0.00042 0.00106 -0.00068 0.00124 -0.00055 -0.00083 0.00102 -0.00029 0.00079 -0.00046 0.00030 0.00080 -0.00029 -0.00033 -0.00012 0.00011 0.00067 -0.00033 -0.00023 0.00005 0.00110 -0.00096 -0.00116 0.00146 -0.00057 0.00008 0.00026 0.00002 0.00027 -0.00040 0.00013 0.00047 -0.00007 0.00012 0.00027 0.00012 -0.00013 0.00015 -0.00001 0.00004 -0.00014 0.00008 -0.00009 0.00015 -0.00028 -0.00011 0.00020 -0.00030 -0.00009 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-0.00027 0.00122 0.00001 -0.00039 -0.00001 -0.00015 0.00012 0.00035 -0.00002 0.00005 0.00013 -0.00001 0.00012 0.00023 -0.00022 0.00034 -0.00037 0.00030 -0.00001 0.00015 -0.00005 0.00019 0.00055 0.00013 0.00049 0.00010 0.00010 0.00009 -0.00009 0.00013 0.00000 0.00007 0.00008 0.00006 -0.00089 0.00243 -0.00063 0.00072 -0.00016 0.00062 0.00067 0.00099 -0.00016 -0.00095 -0.00011 -0.00030 -0.00023 0.00052 -0.00007 -0.00039 -0.00045 -0.00009 0.00041 0.00013 -0.00106 0.00019 -0.00021 0.00014 0.00050 0.00027 0.00016 0.00065 0.00028 -0.00075 0.00003 -0.00025 0.00015 0.00023 -0.00050 0.00009 0.00027 -0.00047 0.00027 0.00046 -0.00056 0.00015 -0.00013 0.00059 -0.00051 -0.00024 0.00057 -0.00044 -0.00001 0.00029 -0.00017 0.00016 0.00017 -0.00028 0.00019 0.00037 -0.00027 0.00030 0.00017 -0.00023 -0.00019 0.00016 0.00009 -0.00036 0.00030 0.00017 -0.00055 -0.00021 -0.00143 -0.00109 -0.00150 -0.00198 -0.00215 -0.00263 0.00018 0.00010 0.00193 0.00186 0.00254 0.00246 0.00166 0.00077 0.00025 -0.00064 -0.00087 -0.00116 -0.00169 -0.00198 -0.00031 -0.00061 0.00023 -0.00056 0.00090 0.00011 0.00066 -0.00011 0.00114 0.00037 0.00020 -0.00023 0.00006 -0.00038 -0.00058 -0.00101 0.00045 0.00045 -0.00077 -0.00076 0.00035 0.00009 0.00014 -0.00012 0.00142 0.00115 -0.00017 0.00011 0.00003 0.00031 -0.00080 0.00076 -0.00091 0.00064 -0.00070 -0.00005 -0.00022 0.00042 -0.00021 0.00104 -0.00047 0.00078 -0.00125 -0.00052 -0.00092 -0.00019 0.00042 0.00005 0.00000 -0.00036 -0.00066 -0.00038 -0.00051 -0.00024 0.00010 -0.00078 -0.00020 -0.00108 0.00095 0.00019 0.00080 0.00004 0.00080 0.00048 0.00028 -0.00004 0.00094 0.00131 -0.00067 -0.00029 0.00075 0.00164 -0.00052 0.00036 0.00153 -0.00001 0.00121 -0.00026 -0.00061 0.00110 0.00001 -0.00063 -0.00028 0.00016 0.00015 0.00010 0.00017 0.00007 0.00024 0.00010 0.00013 0.00026 -0.00037 0.00025 -0.00062 0.00022 -0.00018 0.00010 -0.00036 0.00029 0.00080 0.00012 0.00061 0.00009 0.00012 0.00008 -0.00004 0.00003 0.00010 0.00000 0.00003 0.00003 -0.00131 0.00349 -0.00126 0.00195 -0.00073 -0.00019 0.00168 0.00077 0.00063 -0.00142 0.00019 0.00050 -0.00051 0.00019 -0.00018 -0.00028 0.00021 -0.00041 0.00019 0.00020 0.00001 -0.00071 -0.00131 0.00155 -0.00008 0.00036 0.00042 0.00067 0.00055 -0.00115 0.00015 0.00020 0.00010 0.00036 -0.00024 0.00023 0.00014 -0.00033 0.00027 0.00050 -0.00071 0.00023 -0.00022 0.00074 -0.00078 -0.00036 0.00078 -0.00074 -0.00010 0.00027 -0.00021 0.00009 0.00018 -0.00035 0.00008 0.00038 -0.00046 0.00009 0.00010 -0.00025 -0.00023 0.00017 0.00002 -0.00046 0.00039 0.00007 -0.00008 0.00068 -0.00071 0.00005 -0.00403 -0.00534 -0.00432 -0.00564 -0.00005 0.00086 0.00284 0.00376 0.00300 0.00391 -0.00221 -0.00255 -0.00259 -0.00293 -0.00267 -0.00192 -0.00193 -0.00117 -0.00166 -0.00090 0.00026 0.00051 -0.00034 -0.00009 0.00117 0.00016 -0.00001 -0.00102 -0.00040 -0.00087 -0.00059 -0.00107 0.00050 0.00002 0.00006 0.00038 0.00006 0.00038 0.00110 0.00092 0.00084 0.00066 0.00084 0.00066 0.00005 0.00150 -0.00083 0.00063 -0.00083 -0.00083 0.00012 0.00012 -0.00039 0.00144 -0.00093 0.00089 -0.00067 -0.00102 0.00013 -0.00021 -0.00086 -0.00119 -0.00047 -0.00080 0.00016 0.00044 -0.00028 0.00000 -0.00026 -0.00079 -0.00023 -0.00076 -0.00036 -0.00032 -0.00056 -0.00052 0.00107 0.00136 -0.00019 0.00009 0.00104 0.00151 -0.00060 -0.00013 0.00046 0.00020 0.00036 0.00010 0.00067 0.00066 0.00097 0.00095 2.94420 2.93058 2.87110 2.07663 2.93359 2.87275 2.07735 3.02177 2.89951 2.85286 2.07362 2.89245 2.84764 2.07364 2.07071 2.07093 2.06774 2.06732 2.69355 2.69552 2.69922 2.69103 2.67713 2.69191 2.68525 2.68437 2.66997 2.07408 2.66319 2.07403 2.07077 2.07347 2.66934 2.07298 2.67528 2.07273 2.07345 2.07143 1.97459 1.91894 2.58398 1.83408 1.85613 1.97873 1.92284 2.58725 1.83273 1.85344 2.04155 1.98079 2.12032 2.03154 2.03635 2.03996 1.97475 2.16024 2.02438 2.01493 1.99278 2.13438 2.13325 1.99193 1.98845 2.05991 2.05583 2.05524 2.05925 1.98093 1.98464 2.14506 2.02386 1.98639 2.14425 2.02253 2.13475 2.09707 2.03212 2.06707 2.16218 2.03191 2.11353 2.07817 2.07111 2.11352 2.07828 2.07161 2.10109 2.09363 2.07821 2.10145 2.08977 2.07848 2.09631 2.10006 2.06756 2.09839 2.10064 2.06538 2.11481 2.08515 2.07154 2.11328 2.08946 2.07091 1.22046 -0.85377 -0.85179 -2.92602 -2.78264 -0.26823 0.17494 2.68935 -2.14413 0.44951 2.92055 -0.76899 -0.03587 2.55777 -0.26667 -2.77780 2.68274 0.17161 -2.17465 0.41787 2.88739 -0.80327 -0.06089 2.53163 0.05004 2.45479 -2.40024 0.00451 -2.56502 -0.08163 0.10689 2.59029 1.50327 -1.42126 0.31904 -2.60549 -2.35165 1.00701 2.57665 0.09519 -0.11636 -2.59782 1.56000 -1.34931 2.75999 -0.14932 -0.82801 2.54587 2.31209 -0.61109 -0.32148 3.03852 -2.25591 0.67294 0.32651 -3.02782 2.31267 -0.61379 -0.31994 3.03678 -2.25634 0.67484 0.32583 -3.02618 -2.64175 0.34510 0.29035 -3.00598 2.65260 -0.32321 -0.28430 3.02308 -2.63224 0.33209 0.29430 -3.02456 2.62606 -0.36562 -0.28752 3.00399 0.01240 -2.97581 2.93644 -0.05177 0.00967 -2.95580 2.93693 -0.02854 -0.02717 2.94990 -2.95993 0.01714 -0.02542 2.96781 -2.96078 0.03245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000337 0.000071 0.006432 0.001440 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.445247e-06 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 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 2 5 7 19 5 8 20 4 6 9 21 6 10 22 23 24 25 26 11 15 12 16 13 17 14 18 13 27 14 28 29 30 17 31 18 32 33 34 1.5572 1.5508 1.5187 1.099 1.5527 1.5196 1.0993 1.5994 1.5345 1.5096 1.0972 1.5306 1.5068 1.0973 1.0956 1.0958 1.0941 1.0938 1.4256 1.4263 1.4287 1.4239 1.4168 1.4244 1.4212 1.4204 1.4125 1.0975 1.409 1.0975 1.0957 1.0972 1.4126 1.097 1.4156 1.0968 1.0972 1.0961 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 2 2 5 5 7 1 1 5 5 8 4 4 6 6 9 3 3 6 6 10 1 1 2 2 23 3 3 4 4 25 1 1 11 2 2 12 3 3 13 4 4 14 7 7 13 8 8 14 9 9 11 10 10 12 7 7 17 8 8 18 9 9 15 10 10 16 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 7 19 7 19 19 8 20 8 20 20 9 21 9 21 21 10 22 10 22 22 23 24 23 24 24 25 26 25 26 26 11 15 15 12 16 16 13 17 17 14 18 18 13 27 27 14 28 28 11 29 29 12 30 30 17 31 31 18 32 32 15 33 33 16 34 34 113.2109 109.7477 148.1234 104.9732 106.3899 113.3836 110.074 148.1947 104.9713 106.276 116.961 113.462 121.5144 116.3875 116.6847 116.8973 113.1328 123.7965 115.9774 115.4358 114.1773 122.332 122.3011 114.0403 113.9344 118.0039 117.7665 117.7185 117.9548 113.5646 113.7029 122.8913 115.953 113.7909 122.8702 115.8693 122.3038 120.1722 116.4167 118.4059 123.9246 116.4067 121.1087 119.0277 118.7107 121.1165 119.0319 118.7371 120.3897 119.9405 119.0851 120.3989 119.7248 119.1083 120.1046 120.3028 118.489 120.2235 120.3516 118.3522 121.183 119.4605 118.6895 121.1084 119.6954 118.6503 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 7 7 19 19 7 7 19 19 2 2 5 5 19 19 8 8 20 20 1 1 5 5 20 20 9 9 21 21 9 9 21 21 4 4 6 6 21 21 10 10 22 22 3 3 6 6 22 22 1 1 15 15 1 1 11 11 2 2 16 16 2 2 12 12 3 3 17 17 3 3 13 13 4 4 18 18 4 4 14 14 7 7 27 27 8 8 28 28 7 7 31 31 8 8 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 2 2 2 2 5 5 5 5 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 4 4 4 4 6 6 6 6 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 8 20 8 20 23 24 23 24 11 15 11 15 11 15 23 24 23 24 12 16 12 16 12 16 10 22 10 22 25 26 25 26 13 17 13 17 13 17 25 26 25 26 14 18 14 18 14 18 13 27 13 27 17 31 17 31 14 28 14 28 18 32 18 32 11 29 11 29 15 33 15 33 12 30 12 30 16 34 16 34 9 29 9 29 10 30 10 30 9 33 9 33 10 34 10 69.9322 -48.9562 -48.7632 -167.6516 -159.2025 -15.0623 10.2713 154.4115 -122.8467 25.7058 167.1725 -44.2749 -2.2271 146.3254 -15.1524 -159.0103 153.8583 10.0004 -124.4452 24.0522 165.5457 -45.957 -3.3939 145.1034 2.8525 140.6196 -137.5037 0.2634 -147.0317 -4.6864 6.1253 148.4706 86.1539 -81.3819 18.3136 -149.2221 -134.7682 57.6961 147.6273 5.4321 -6.6705 -148.8656 89.3183 -77.3625 158.0877 -8.5931 -47.4894 145.8298 132.4701 -35.0992 -18.3718 174.0588 -129.2066 38.6041 18.7012 -173.4881 132.5287 -35.2498 -18.2779 173.9436 -129.2401 38.7237 18.6609 -173.3753 -151.3121 19.841 16.6626 -172.1843 151.9737 -18.5433 -16.2732 173.2098 -150.8015 19.0725 16.8751 -173.2508 150.4823 -20.9302 -16.4417 172.1458 0.649 -170.5791 168.2568 -2.9714 0.4943 -169.4416 168.308 -1.628 -1.5827 169.0057 -169.6121 0.9763 -1.4946 170.0055 -169.6957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 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4.343805 3.551290 5.000419 4.433708 0.000000 2.943874 2.914824 5.194881 4.678527 3.615405 5.046424 3.637717 2.192939 4.588563 3.442574 3.546551 3.425444 4.051195 3.902978 4.516646 1.096846 4.908499 2.163762 2.232957 3.899346 6.255942 5.594462 3.569341 4.684466 6.053039 4.447893 3.461161 4.344238 4.363854 4.999864 5.116323 0.000000 4.584492 4.548296 2.768644 3.556018 5.640674 4.244534 3.439180 4.440016 2.184093 3.702760 3.886025 3.855802 3.414788 3.450254 2.165020 4.893440 1.097206 4.564473 5.243729 4.022267 2.792570 3.936400 6.618439 5.842138 5.001972 4.771644 4.982265 4.045636 4.333841 3.371709 2.462593 5.720874 0.000000 4.561577 4.589481 3.603718 2.847845 5.658919 2.900141 4.435709 3.440195 3.678068 2.182078 3.822500 3.886291 3.400206 3.415313 4.902068 2.166461 4.565160 1.096138 4.044590 5.239246 4.658384 3.765421 5.873233 6.630756 3.769628 2.279870 3.999465 4.982789 3.315972 4.334583 5.741353 2.462267 5.244929 0.000000 0.7666550 0.4475715 0.3640208 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9368 LenP2D= 32164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.84D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -694.096336129999 -694.193049840240 -0.096713710241 -694.350465826620 -0.157415986380 -694.340452552773 0.010013273847 -694.357907768249 -0.017455215476 -694.358755061053 -0.000847292804 -694.358797749411 -0.000042688358 -694.358800943634 -0.000003194222 -694.358867538424 -0.000066594790 -694.358868112701 -0.000000574277 -694.358868278379 -0.000000165678 -694.358868880531 -0.000000602151 -694.358868901785 -0.000000021254 -694.358868902345 -0.000000000560 -694.358868902467 -0.000000000122 -694.358868902506 -0.000000000039 -694.358868902494 0.000000000012 -694.358868902 17 6.914606851813e+02 -4.181466524492e+03 1.510609494219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79135808e-01 -3.47949588e-03 6.05062563e-03 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 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 0.032562746 -0.026156818 0.013303318 0.033719329 0.026154484 -0.006078348 -0.015064138 -0.017088448 0.006677754 -0.017240215 0.018727988 0.004861624 -0.061968630 -0.000728266 -0.006106063 0.008833990 -0.003796535 -0.015053780 -0.030458868 -0.004907032 -0.014404934 -0.032883971 0.003500927 0.005955199 0.024841263 0.008172737 0.002517661 0.025661024 -0.005179126 -0.002870327 -0.005995085 0.001978119 -0.011563473 -0.005280326 -0.003483056 0.011571747 0.006541566 0.000908345 -0.009728066 0.005144451 0.000750632 0.009514734 0.002444742 0.005672424 0.012837068 0.002671185 -0.004453941 -0.011036369 -0.000082797 0.003715629 0.008218337 0.000772773 -0.005089191 -0.007046911 0.015758289 0.010363389 0.000106421 0.016152181 -0.009775898 0.003392474 0.004320403 -0.000296931 0.005766991 0.002114385 0.002316943 0.006371039 -0.004839432 -0.006665876 -0.012697369 -0.007026648 0.006385994 0.011805231 0.006165446 0.000586548 -0.000760120 -0.006004727 -0.002987841 -0.006224374 -0.003650050 -0.002604432 -0.004168681 -0.004311397 0.002425994 0.003773102 0.004919781 -0.002366791 -0.003285704 0.003739460 0.002694159 0.004438125 -0.004033809 0.000283748 0.004614976 -0.003359340 0.000221912 -0.005107252 0.002059931 0.000126705 0.005429377 0.003776487 0.000593503 -0.005023408 0.061968630 0.012410505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -694.387937226027 -694.388020987500 -0.000083761473 -694.388019147891 0.000001839610 -694.388021855714 -0.000002707823 -694.388333445609 -0.000311589895 -694.388334748679 -0.000001303070 -694.388334057721 0.000000690958 -694.388335082608 -0.000001024887 -694.388335117380 -0.000000034772 -694.388335120266 -0.000000002887 -694.388335120548 -0.000000000282 -694.388335120539 0.000000000009 -694.388335120601 -0.000000000063 -694.388335121 13 6.907018495733e+02 -4.164192215685e+03 1.502402997916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.920906 -9.919274 -9.919153 -9.916253 -9.915742 -9.915614 -9.915418 -9.908303 -9.907975 -9.904139 -9.900427 -9.899556 -9.899532 -9.899063 -9.898510 -9.898004 -9.897928 -9.897542 -0.806214 -0.793117 -0.769890 -0.753278 -0.686198 -0.673267 -0.670201 -0.665622 -0.588550 -0.579879 -0.554509 -0.537715 -0.534688 -0.515979 -0.507157 -0.496528 -0.465584 -0.453282 -0.442854 -0.426275 -0.404495 -0.397939 -0.390898 -0.388908 -0.381998 -0.367336 -0.364258 -0.362685 -0.337676 -0.329105 -0.325237 -0.322367 -0.308054 -0.298573 -0.291592 -0.291000 -0.281288 -0.265558 -0.261024 -0.242642 -0.227423 -0.204809 -0.198348 -0.171380 -0.054277 -0.042400 -0.035840 -0.019404 0.045338 0.050247 0.058200 0.078090 0.085838 0.091863 0.094086 0.098382 0.109092 0.111648 0.118879 0.128246 0.140609 0.143748 0.146370 0.162131 0.164115 0.166994 0.173036 0.180403 0.182104 0.200073 0.202812 0.209408 0.216655 0.224529 0.230852 0.237807 0.241732 0.249934 0.259093 0.260885 0.271885 0.277524 0.286057 0.287491 0.289836 0.307360 0.313030 0.323343 0.327871 0.333557 0.336482 0.342076 0.350131 0.360045 0.361430 0.365326 0.368008 0.371462 0.378954 0.381663 0.389813 0.396285 0.397431 0.402851 0.411604 0.414995 0.417711 0.423128 0.435337 0.440378 0.450001 0.463460 0.468432 0.474778 0.488946 0.495169 0.498304 0.519981 0.528687 0.533993 0.539231 0.558357 0.581493 0.581797 0.592854 0.600975 0.614204 0.630381 0.636564 0.649172 0.668745 0.687709 0.692149 0.704187 0.723850 0.729974 0.742805 0.761892 0.764637 0.779503 0.789528 0.796624 0.810470 0.889666 0.898104 0.911915 0.927598 0.932626 0.954140 0.970129 0.972580 0.997481 1.004633 1.012969 1.035477 1.048547 1.072420 1.087986 1.103802 1.117455 1.138204 1.144599 1.164975 1.177642 1.191181 1.207291 1.220094 1.261141 1.304209 1.306132 1.330050 1.334356 1.349708 1.442150 1.481706 1.505390 22.299353 22.406370 22.478643 22.540013 22.565107 22.566831 22.592368 22.598515 22.615355 22.623682 22.663088 22.665310 22.668183 22.689535 22.708520 22.710448 22.771520 22.804866 15.957377 15.957278 15.956623 15.956189 15.956264 15.958116 15.957931 15.955500 15.955633 15.956763 15.954854 15.955020 15.954856 15.955134 15.954587 15.954851 15.954407 15.954876 1.409704 1.426532 1.505398 1.483957 1.621614 1.573647 1.578559 1.614776 1.501918 1.462022 1.351196 1.432581 1.424435 1.482890 1.387285 1.276030 1.021627 1.072168 1.061802 1.297319 1.272915 1.299322 1.262049 1.318231 1.261360 1.181939 1.200870 1.181963 1.102851 1.264006 1.200976 1.195613 1.256116 1.269689 1.297167 1.339102 1.267059 1.315254 1.373853 1.288228 1.106260 1.220594 1.291295 1.392492 1.467914 1.349768 1.439341 1.477880 1.502701 1.455988 1.749494 1.242814 1.211161 1.247265 1.299926 1.097710 1.210907 1.229074 1.190624 1.279438 1.284368 1.242592 1.193078 1.278522 1.355392 1.385041 1.280245 1.275847 1.189484 1.244635 1.089747 1.405086 1.138002 1.088017 1.323129 1.217138 1.299957 1.253985 1.235562 1.241525 1.360706 1.396325 1.342149 1.265167 1.349926 1.630231 1.377869 1.502151 1.573355 1.344094 1.471865 1.725384 1.553195 1.556599 1.667435 1.814492 1.589813 1.938732 1.994061 1.842004 1.995807 1.954171 1.971281 2.040605 1.946312 2.263199 1.664641 1.796038 2.162039 1.956844 2.143821 1.987713 2.317805 1.980136 1.941108 2.226911 2.502264 2.290585 2.422363 2.228292 2.169879 2.109205 2.489932 2.314333 1.775763 2.510363 2.600901 2.701375 2.601683 2.042182 1.821810 2.059337 2.067305 1.996303 2.014315 2.033306 2.266786 2.184572 2.107870 2.199690 2.163606 1.953259 2.071459 2.590501 2.790828 2.892784 2.937861 2.966991 2.962295 2.889363 2.947828 3.050496 2.955448 2.911651 2.966590 3.032578 2.897446 2.877993 2.973822 2.815443 2.745936 2.962216 2.788583 2.605928 2.683236 2.644148 2.688885 2.699143 2.723591 2.732431 2.818268 2.769072 2.742666 2.833686 3.003882 2.907036 57.420009 57.403476 57.431908 57.423882 57.405627 57.402792 57.411297 57.398069 57.390027 57.388910 57.385517 57.390880 57.381947 57.386146 57.393725 57.393850 57.380566 57.383205 6.907018495733D+02 PT2451S 2017-07-21T22:07:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 -0.327659 -0.340094 -0.304641 -0.310036 -0.563616 -0.569753 0.517928 0.535791 0.493302 0.505583 -0.434177 -0.440890 -0.474332 -0.440103 -0.410256 -0.421795 -0.423142 -0.449378 0.246493 0.245567 0.256877 0.254817 0.257789 0.258984 0.240491 0.237065 0.227679 0.227422 0.242587 0.237283 0.227682 0.227443 0.234716 0.234373 0.00000 -9.91561 -9.91542 -9.90830 -9.90797 -9.90414 -9.90043 -9.89956 -9.89953 -9.89906 -9.89851 -9.89800 -9.89793 -9.89754 -0.80621 -0.79312 -0.76989 -0.75328 -0.68620 -0.67327 -0.67020 -0.66562 -0.58855 -0.57988 -0.55451 -0.53771 -0.53469 -0.51598 -0.50716 -0.49653 -0.46558 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.17427 0.81414 0.73000 0.56711 0.88396 0.84361 0.90575 0.08462 0.09080 0.18627 1.17427 0.81415 0.72994 0.56682 0.88715 0.84076 0.90421 0.09268 0.08510 0.18633 1.17428 0.81422 0.73068 0.57118 0.90278 0.82705 0.89951 0.13362 0.08721 0.17562 1.17428 0.81422 0.73027 0.58173 0.90295 0.82200 0.90691 0.12508 0.07837 0.18447 1.17434 0.81422 0.73947 0.61041 0.84266 0.85180 0.94522 0.11092 0.18726 0.25051 1.17421 0.81433 0.72843 0.62180 0.92811 0.88147 0.87531 0.24618 0.16185 0.12700 1.17442 0.81394 0.75508 0.45164 0.86609 0.78675 0.91326 -0.03086 0.12210 -0.30424 1.17442 0.81395 0.75482 0.45166 0.86328 0.79164 0.91142 -0.01924 0.10962 -0.29873 1.17437 0.81399 0.75391 0.43773 0.88195 0.79500 0.90995 -0.11392 0.13501 -0.28598 1.17438 0.81399 0.75486 0.43885 0.88347 0.79306 0.91031 -0.11486 0.14942 -0.31008 1.17440 0.81404 0.75179 0.55653 0.91263 0.78500 0.91048 0.10655 0.24565 0.16270 1.17440 0.81404 0.75157 0.56342 0.91603 0.78530 0.90572 0.11757 0.24187 0.14916 1.17440 0.81401 0.74940 0.58247 0.91513 0.78312 0.91215 0.13155 0.23371 0.16358 1.17439 0.81404 0.75027 0.56842 0.91424 0.78658 0.90976 0.11300 0.23752 0.15801 1.17439 0.81403 0.74867 0.56345 0.91393 0.77336 0.92095 0.13263 0.25573 0.10744 1.17438 0.81404 0.74859 0.56036 0.90951 0.77610 0.92310 0.12172 0.25528 0.12157 1.17441 0.81404 0.75187 0.56478 0.90823 0.76847 0.92846 0.09149 0.24800 0.16204 1.17440 0.81402 0.74986 0.57558 0.91002 0.77216 0.92537 0.11536 0.25696 0.14439 0.51840 0.25633 0.51805 0.25778 0.51543 0.22842 0.51615 0.23037 0.51384 0.23781 0.51386 0.23834 0.51357 0.24765 0.51384 0.25420 0.51689 0.25427 0.51674 0.25474 0.51728 0.24414 0.51649 0.25348 0.51674 0.25629 0.51703 0.25663 0.51634 0.25574 0.51714 0.25195 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 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 -0.280542 -0.281410 -0.316155 -0.320277 -0.526810 -0.558698 0.451808 0.447163 0.497985 0.506595 -0.419753 -0.419084 -0.459511 -0.426244 -0.404563 -0.404663 -0.411786 -0.438116 0.225269 0.224170 0.256150 0.253482 0.248344 0.247803 0.238781 0.231957 0.228838 0.228523 0.238581 0.230030 0.226968 0.226338 0.227912 0.230915 0.00000 7.72987497e-02 8.19964004e-03 9.27657011e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1965 0.0208 0.2358 0.3076 -95.2419 -120.6806 -94.4899 0.4339 0.8877 4.4316 8.2289 -17.2098 8.9809 0.4339 0.8877 4.4316 8.7493 2.4429 4.4360 6.4246 0.6974 7.5609 -3.4248 -0.1813 4.4812 4.0520 -2515.4873 -1541.5659 -638.6632 6.0634 22.9670 -1.3132 28.4876 6.7897 9.5570 -730.7089 -518.9532 -336.9691 -1.8105 5.9946 -4.8364 0 -694.3883351 5.622E-9 1.62E-4 6.1179908,-12.7950969,6.6771061,0.3226208,0.6599713,3.29481 C01 [X(C18H16)] 0.0772987 0.0081996 0.0927657 @ -0.000331902 0.000265432 -0.000722796 -0.000356412 -0.000172340 0.000078514 -0.000008513 0.000172856 0.000064759 0.000003855 -0.000026752 0.000037425 0.000052492 0.000022081 0.000442178 -0.000126896 -0.000004068 0.000176237 0.000346028 -0.000098282 -0.000012449 0.000361664 0.000205504 0.000313302 -0.000047022 -0.000016574 -0.000177350 -0.000088681 0.000028068 0.000273634 -0.000442224 -0.000062896 0.000111006 -0.000447806 0.000036940 -0.000195517 0.000333735 0.000019867 0.000065357 0.000277051 0.000005735 -0.000138981 0.000052108 -0.000009852 0.000056341 0.000015372 -0.000038258 -0.000060209 -0.000010778 -0.000015196 0.000139062 0.000054941 -0.000050276 -0.000207489 0.000056772 -0.000345759 0.000035336 0.000027402 0.000181767 0.000013913 0.000022177 -0.000040661 0.000047012 0.000014581 0.000027470 0.000014666 0.000049735 0.000100605 -0.000086035 -0.000050661 -0.000126155 -0.000052112 0.000042007 -0.000035418 -0.000104959 0.000041871 -0.000037215 -0.000119243 0.000067163 -0.000013160 -0.000067639 0.000046518 0.000007408 0.000064296 0.000016987 0.000015998 -0.000052563 -0.000019223 -0.000001005 0.000047145 0.000028429 0.000011028 0.000059644 0.000011865 -0.000032433 -0.000037169 -0.000001493 0.000020450 0.000032129 0.000008855 0.000005094 -0.000037448 216.1925999999999 AuxInfo=1/0/N:11,13,15,17,12,16,14,18,5,6,7,9,8,10,1,3,2,4/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:34CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s1s2;s3s4;s1;s2;s3;s4;s7;s8;s9s11;s10s12;s7;s8;s9s15;s10s16;s1;s2;s3;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000145021 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1925999999999 0 1 AuxInfo=1/0/N:11,13,15,17,12,16,14,18,5,6,7,9,8,10,1,3,2,4/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:34CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s1s2;s3s4;s1;s2;s3;s4;s7;s8;s9s11;s10s12;s7;s8;s9s15;s10s16;s1;s2;s3;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15717.inp" -scrdir="/scratch/" chk=000145021-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 000145021 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000775 0.000167 0.013954 0.004739 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.611811e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1276.6990328153 212 496 212 62 62 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 34 34 34 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 0 216.1925999999999 AuxInfo=1/0/N:11,13,15,17,12,16,14,18,5,6,7,9,8,10,1,3,2,4/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:34CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s1s2;s3s4;s1;s2;s3;s4;s7;s8;s9s11;s10s12;s7;s8;s9s15;s10s16;s1;s2;s3;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557194 0.000000 5.376717 5.537190 0.000000 5.561488 5.362673 1.599382 0.000000 1.550803 1.552716 6.732031 6.737456 0.000000 5.989759 6.156722 1.534500 1.530563 7.348353 0.000000 1.518684 2.568139 4.283426 4.842130 2.951503 5.112296 0.000000 2.571462 1.519616 4.824748 4.274805 2.954764 5.198925 3.188862 0.000000 4.118553 4.537251 1.509583 2.650691 5.541005 2.656166 2.865748 4.188031 0.000000 4.555771 4.120251 2.647456 1.506815 5.551079 2.679333 4.204790 2.866451 2.966231 0.000000 2.465613 3.619127 3.804226 4.503601 4.009767 4.357568 1.425564 3.823403 2.454986 4.119417 0.000000 3.637485 2.470226 4.471450 3.764780 4.014513 5.007583 3.849885 1.428694 4.125332 2.455895 4.543845 0.000000 3.649241 4.471719 2.563589 3.491182 5.188947 3.096547 2.471427 4.270830 1.416768 3.547066 1.412465 4.660442 0.000000 4.493600 3.650757 3.464401 2.515478 5.194643 3.916294 4.302654 2.471220 3.566637 1.421167 4.669552 1.408976 4.352130 0.000000 2.587125 2.973898 3.800350 4.464415 3.705894 4.965958 1.426277 3.444149 2.471452 4.016312 2.417879 3.553549 2.808765 3.836351 0.000000 2.970190 2.585636 4.467636 3.824421 3.712910 4.453339 3.424776 1.423912 3.982697 2.469643 3.502935 2.417423 3.780157 2.807034 3.976941 0.000000 3.721357 3.954699 2.543501 3.424747 4.948508 3.893895 2.459821 3.918994 1.424447 3.408699 2.789129 3.684869 2.414949 3.425226 1.412574 4.207039 0.000000 3.964528 3.724177 3.439022 2.583951 4.961543 3.157600 3.913552 2.461892 3.380074 1.420353 3.648927 2.790366 3.373380 2.415074 4.217061 1.415639 3.964076 0.000000 1.099042 2.188437 5.498506 5.582384 2.119813 5.838848 2.110981 2.742742 4.340354 4.554851 2.415373 4.021375 3.595549 4.763339 3.380122 2.626565 4.292107 3.655594 0.000000 2.192798 1.099280 5.527317 5.451718 2.121611 6.375114 2.745529 2.110451 4.531105 4.332412 4.009270 2.418219 4.742283 3.590650 2.630139 3.372923 3.639303 4.285391 3.088627 0.000000 6.228566 6.346460 1.097232 2.271416 7.550499 2.248381 5.036941 5.696845 2.229449 3.492916 4.657191 5.158688 3.415152 4.080957 4.319823 5.480817 2.928510 4.462851 6.458339 6.185316 0.000000 6.477336 6.114663 2.267377 1.097287 7.561802 2.240074 5.767870 4.976732 3.506866 2.212420 5.538328 4.202666 4.509310 2.813382 5.211279 4.672744 4.087273 3.461332 6.571345 6.084892 2.467325 0.000000 2.235447 2.330134 7.442228 7.349768 1.095644 7.884770 3.736283 3.439421 6.293855 6.095724 4.550461 4.668233 5.774846 5.853489 4.678105 3.945307 5.866723 5.293601 2.291773 3.101309 8.333996 8.210191 0.000000 2.328870 2.235646 7.323086 7.426039 1.095837 8.099469 3.436204 3.737315 6.079474 6.296212 4.667408 4.550761 5.847982 5.773584 3.929205 4.681416 5.270217 5.873356 3.101362 2.290997 8.041282 8.189706 1.837247 0.000000 7.079039 7.237160 2.264608 2.257784 8.442078 1.094132 6.161108 6.240413 3.567318 3.582677 5.358808 5.959774 4.035329 4.765021 5.952455 5.476838 4.785352 4.128675 6.914798 7.425906 2.538075 2.522732 8.973952 9.185676 0.000000 5.626175 5.957897 2.261657 2.260254 7.014306 1.093839 4.864726 5.039276 2.852532 2.897519 3.909992 5.148412 2.763089 4.263067 5.029160 4.067348 4.187353 2.846018 5.294456 6.349857 3.151892 3.147787 7.429854 7.852290 1.830446 0.000000 2.696061 4.030114 4.655963 5.247966 4.125562 4.941313 2.180608 4.280001 3.432200 4.790895 1.097490 5.233228 2.165387 5.447183 3.417876 3.749414 3.885576 4.029894 2.250131 4.624503 5.562169 6.324905 4.418366 4.875293 5.905930 4.281067 0.000000 4.051573 2.702230 5.206593 4.602135 4.127726 5.916406 4.317412 2.183455 4.807756 3.433938 5.245612 1.097478 5.451238 2.162542 3.813117 3.417190 4.077091 3.886870 4.636135 2.261609 5.749439 4.893531 4.868041 4.417270 6.835866 6.146620 5.983432 0.000000 4.478261 5.342627 2.815216 3.688892 6.015228 2.851515 3.450206 4.998050 2.181169 3.947054 2.168041 5.440288 1.095742 4.998251 3.904231 4.235391 3.416942 3.631794 4.200441 5.726758 3.661900 4.708840 6.471742 6.754396 3.644713 2.261018 2.472840 6.322653 0.000000 5.361600 4.476628 3.637398 2.733241 6.016031 4.243611 5.029069 3.450837 3.968848 2.183996 5.452279 2.166356 5.002019 1.097190 4.289666 3.903885 3.684877 3.417232 5.746300 4.190855 3.969916 2.624130 6.755125 6.463723 4.933480 4.821077 6.323015 2.470529 5.661611 0.000000 2.915591 2.959063 4.640731 5.182908 3.606076 5.875468 2.194638 3.674854 3.445685 4.633485 3.425083 3.617768 3.904792 4.121996 1.096955 4.532946 2.162613 4.932707 3.904552 2.252818 5.036409 5.798331 4.676805 3.545662 6.842177 6.020006 4.343805 3.551290 5.000418 4.433708 0.000000 2.943874 2.914825 5.194881 4.678528 3.615405 5.046425 3.637717 2.192939 4.588562 3.442574 3.546550 3.425445 4.051195 3.902978 4.516647 1.096846 4.908499 2.163762 2.232957 3.899346 6.255942 5.594462 3.569340 4.684466 6.053039 4.447893 3.461160 4.344238 4.363853 4.999864 5.116323 0.000000 4.584492 4.548296 2.768644 3.556017 5.640675 4.244534 3.439180 4.440016 2.184093 3.702760 3.886026 3.855802 3.414788 3.450254 2.165020 4.893439 1.097207 4.564473 5.243729 4.022267 2.792569 3.936400 6.618439 5.842138 5.001971 4.771644 4.982265 4.045635 4.333841 3.371708 2.462594 5.720874 0.000000 4.561577 4.589481 3.603718 2.847845 5.658919 2.900140 4.435709 3.440195 3.678067 2.182078 3.822499 3.886292 3.400206 3.415312 4.902068 2.166461 4.565160 1.096137 4.044590 5.239246 4.658383 3.765420 5.873233 6.630756 3.769627 2.279870 3.999465 4.982789 3.315972 4.334583 5.741353 2.462268 5.244929 0.000000 C18H16 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 0 216.1925999999999 AuxInfo=1/0/N:11,13,15,17,12,16,14,18,5,6,7,9,8,10,1,3,2,4/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:34CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s3;s1s2;s3s4;s1;s2;s3;s4;s7;s8;s9s11;s10s12;s7;s8;s9s15;s10s16;s1;s2;s3;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7666550 0.4475715 0.3640208 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= 9870 NPrTT= 50512 LenC2= 9368 LenP2D= 32164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.84D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -694.151213519107 -694.239048386961 -0.087834867854 -694.381605461438 -0.142557074477 -694.372042608625 0.009562852812 -694.386945973977 -0.014903365352 -694.387862765974 -0.000916791997 -694.387899260265 -0.000036494291 -694.387904832617 -0.000005572351 -694.388376512346 -0.000471679729 -694.388377886435 -0.000001374089 -694.388377624761 0.000000261673 -694.388378561180 -0.000000936419 -694.388378589259 -0.000000028079 -694.388378594795 -0.000000005536 -694.388378595064 -0.000000000269 -694.388378595090 -0.000000000026 -694.388378595086 0.000000000005 -694.388378595 17 6.907016588331e+02 -4.164191852190e+03 1.502402781946e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736035. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.30D-15 1.00D-09 XBig12= 6.16D+02 1.31D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.30D-15 1.00D-09 XBig12= 2.55D+02 2.30D+00. 102 vectors produced by pass 2 Test12= 9.30D-15 1.00D-09 XBig12= 1.01D+00 8.21D-02. 102 vectors produced by pass 3 Test12= 9.30D-15 1.00D-09 XBig12= 4.11D-04 1.90D-03. 67 vectors produced by pass 4 Test12= 9.30D-15 1.00D-09 XBig12= 6.43D-08 2.17D-05. 5 vectors produced by pass 5 Test12= 9.30D-15 1.00D-09 XBig12= 9.18D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 9.30D-15 1.00D-09 XBig12= 3.45D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 482 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.285 -0.300 136.569 1.125 13.405 157.058 510.790 -0.535 238.011 8.091 53.643 366.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2936.100S 2017-07-21T22:20:05.000+02:00 -9.92091 -9.91928 -9.91916 -9.91626 -9.91575 -9.91561 -9.91541 -9.90830 -9.90798 -9.90414 -9.90043 -9.89956 -9.89954 -9.89907 -9.89851 -9.89801 -9.89793 -9.89755 -0.80622 -0.79312 -0.76989 -0.75328 -0.68620 -0.67327 -0.67020 -0.66562 -0.58855 -0.57988 -0.55451 -0.53772 -0.53469 -0.51598 -0.50716 -0.49653 -0.46558 -0.45328 -0.44285 -0.42628 -0.40450 -0.39794 -0.39090 -0.38891 -0.38200 -0.36734 -0.36426 -0.36269 -0.33768 -0.32911 -0.32524 -0.32237 -0.30806 -0.29858 -0.29159 -0.29100 -0.28129 -0.26556 -0.26103 -0.24264 -0.22743 -0.20481 -0.19835 -0.17138 -0.05428 -0.04240 -0.03584 -0.01941 0.04534 0.05025 0.05820 0.07809 0.08584 0.09186 0.09408 0.09838 0.10909 0.11164 0.11888 0.12824 0.14060 0.14375 0.14637 0.16213 0.16411 0.16699 0.17303 0.18040 0.18210 0.20007 0.20281 0.20940 0.21666 0.22453 0.23085 0.23780 0.24173 0.24992 0.25909 0.26087 0.27188 0.27752 0.28606 0.28749 0.28983 0.30736 0.31301 0.32333 0.32787 0.33357 0.33647 0.34207 0.35013 0.36003 0.36143 0.36532 0.36799 0.37146 0.37895 0.38165 0.38980 0.39628 0.39742 0.40284 0.41160 0.41499 0.41770 0.42313 0.43532 0.44037 0.45000 0.46345 0.46843 0.47478 0.48894 0.49516 0.49830 0.51998 0.52868 0.53401 0.53922 0.55834 0.58148 0.58179 0.59285 0.60097 0.61420 0.63038 0.63656 0.64914 0.66875 0.68771 0.69215 0.70418 0.72386 0.72997 0.74280 0.76189 0.76461 0.77950 0.78953 0.79662 0.81047 0.88965 0.89811 0.91192 0.92759 0.93263 0.95414 0.97012 0.97257 0.99748 1.00463 1.01297 1.03547 1.04855 1.07241 1.08798 1.10380 1.11744 1.13819 1.14459 1.16497 1.17764 1.19118 1.20729 1.22009 1.26114 1.30421 1.30613 1.33004 1.33435 1.34970 1.44215 1.48171 1.50539 22.29935 22.40636 22.47864 22.54001 22.56510 22.56683 22.59236 22.59851 22.61535 22.62368 22.66309 22.66531 22.66818 22.68953 22.70851 22.71044 22.77152 22.80486 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 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 -0.280563 -0.281550 -0.316195 -0.320167 -0.526764 -0.558707 0.451738 0.447172 0.498099 0.506510 -0.419727 -0.419084 -0.459551 -0.426230 -0.404548 -0.404685 -0.411799 -0.438096 0.225272 0.224220 0.256162 0.253465 0.248346 0.247800 0.238775 0.231952 0.228834 0.228531 0.238604 0.230042 0.226988 0.226347 0.227903 0.230909 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 C C C C C C C C C C C C C C C C C C -0.055290 -0.057330 -0.060034 -0.066702 -0.030618 -0.087980 0.451738 0.447172 0.498099 0.506510 -0.190892 -0.190553 -0.220947 -0.196188 -0.177560 -0.178338 -0.183897 -0.207188 0.00000 7.68094866e-02 1.15010471e-02 9.28056724e-02 2.38285012e+02 -2.99872030e-01 1.36569475e+02 1.12453788e+00 1.34054201e+01 1.57058380e+02 -12.0391 -0.0006 -0.0005 -0.0004 2.5756 14.0829 82.1118 154.3188 160.7078 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 82.0508 154.2879 160.7073 164.2504 203.6644 209.9620 236.6722 308.4166 334.6818 361.9059 385.8967 390.5151 401.3692 424.8349 456.4380 479.3255 526.9577 543.7920 559.4410 571.2040 620.2739 625.4142 651.1404 665.1328 712.1716 719.7876 744.5116 761.4526 766.2745 784.4125 794.2766 797.4358 815.0534 826.5770 857.6941 904.5390 927.1836 935.2499 937.8807 945.2067 947.5481 955.6237 997.3974 1001.4930 1015.3654 1029.6563 1047.6592 1058.9591 1075.9012 1086.9711 1090.1109 1095.8554 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