Gaussian 09 GINC-KIMIK2032 CBGUSER 000199269 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:19,20,5,6,10,16,17,18,7,8,9,13,11,12,14,15,3,4,1,2/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(19,20)/CRV:1.3,2.3,5.2,6.2,7.3,8.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCCCCC2C3C3CC3C3C2C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s3;s9;;s11;s4;s1s4s11;s2s4s12;s10s13;s11;s12;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25980.inp" -scrdir="/scratch/" chk=000199269.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 000199269 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 13 17 17 18 18 19 19 20 14 15 7 8 9 13 14 15 6 7 21 22 8 23 24 25 26 27 28 10 29 30 16 12 14 17 15 18 16 31 32 19 33 20 34 20 35 36 1.2019 1.202 1.5023 1.501 1.5049 1.4852 1.4417 1.442 1.5398 1.545 1.1017 1.102 1.5451 1.1022 1.1017 1.112 1.1035 1.1055 1.1114 1.4456 1.1206 1.1183 1.2066 1.4229 1.504 1.3778 1.5035 1.3778 1.4446 1.1224 1.1224 1.4156 1.0907 1.4156 1.0908 1.3899 1.0912 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 13 13 14 6 6 6 7 7 21 5 5 5 8 8 23 3 3 3 5 5 25 3 3 3 6 6 27 3 3 3 10 10 29 12 12 14 11 11 15 4 4 4 16 16 31 1 1 4 2 2 4 11 11 19 12 12 20 17 17 20 18 18 19 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 8 9 9 14 15 15 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 10 29 30 29 30 30 14 17 17 15 18 18 16 31 32 31 32 32 4 11 11 4 12 12 19 33 33 20 34 34 20 35 35 19 36 36 104.9566 111.0081 112.4913 123.5397 123.354 112.7037 105.7607 111.4707 111.0572 111.0488 111.1897 106.4026 105.8732 111.0885 111.523 111.0701 111.0086 106.3643 108.2757 106.0871 112.4941 110.6843 112.3529 106.7734 108.2795 112.2721 106.2791 112.326 110.8718 106.6572 110.4082 107.3496 113.2124 109.1755 109.6822 106.8611 108.9795 121.2257 129.7948 108.9588 121.2379 129.8032 111.7196 108.2801 108.1901 110.1688 110.4381 107.9294 124.6847 130.6449 104.6551 124.5391 130.7664 104.6771 117.6851 121.4425 120.8724 117.6794 121.4438 120.8768 121.0868 118.8898 120.0234 121.085 118.8885 120.0265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 9 10 9 10 10 16 10 16 16 13 16 13 27 35 27 35 -1 -1 -2 -2 180.2111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.134 179.8761 179.9429 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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 14 14 14 15 15 15 13 13 15 15 13 13 14 14 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 3 29 29 29 30 30 30 14 14 17 17 12 12 17 17 12 12 14 14 11 11 18 18 11 11 15 15 11 11 33 33 12 12 34 34 17 17 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 25 26 5 25 26 6 27 28 6 27 28 10 29 30 10 29 30 16 31 32 16 31 32 1 11 1 11 2 12 2 12 8 23 24 8 23 24 8 23 24 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 4 31 32 4 31 32 4 31 32 15 18 15 18 1 4 1 4 19 33 19 33 2 4 2 4 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 25.7402 -93.1009 150.5076 -96.0452 145.1137 28.7223 -25.5741 -150.1575 93.5922 95.238 -29.3454 -145.5958 -177.7677 -58.8598 58.826 64.9597 -176.1324 -58.4465 82.8498 -38.6467 -155.3779 -89.3317 149.1718 32.4406 6.7439 -174.548 179.6686 -1.6233 -6.8297 174.5467 -179.7696 1.6068 0.2384 120.9187 -120.612 121.0375 -118.2822 0.1871 -120.4997 0.1807 118.6499 -16.1016 99.7863 -140.9529 -137.1746 -21.2867 97.9741 104.5502 -139.5619 -20.3011 15.7141 140.2654 -100.5109 -104.9782 19.5731 138.7968 136.8974 -98.5513 20.6724 -122.3219 -1.8491 117.1921 119.9833 -119.5439 -0.5027 3.2209 123.6936 -117.2651 -0.0293 -179.909 179.8641 -0.0156 179.5695 0.9696 -0.3119 -178.9118 0.0994 -179.9023 179.9683 -0.0334 -179.4257 -0.9228 0.4404 178.9433 -0.0805 179.9297 -179.9324 0.0778 -0.0879 179.9304 179.9137 -0.068 0.0917 -179.9269 -179.9185 0.0629 -0.0077 -179.9889 179.9738 -0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9750 LenP2D= 31121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.61D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00057 0.00176 0.00303 0.00584 0.00695 0.00981 0.01183 0.01597 0.01705 0.01842 0.01981 0.02046 0.02062 0.02127 0.02173 0.02207 0.02219 0.02402 0.03015 0.03143 0.03423 0.03837 0.03938 0.04239 0.04346 0.04755 0.04935 0.04976 0.05268 0.05377 0.05727 0.05859 0.06117 0.06718 0.06942 0.07614 0.08215 0.08377 0.08566 0.09083 0.09573 0.10269 0.10853 0.11567 0.12969 0.14077 0.14546 0.15037 0.15951 0.15983 0.16003 0.17905 0.19363 0.21004 0.21976 0.22511 0.22657 0.23057 0.24278 0.24689 0.24915 0.25047 0.25325 0.26147 0.26280 0.27160 0.29171 0.30658 0.30802 0.31005 0.31355 0.31380 0.31519 0.31612 0.31972 0.32385 0.32662 0.33087 0.33278 0.33426 0.33461 0.33494 0.33519 0.34679 0.34683 0.34727 0.34747 0.34830 0.35512 0.38142 0.38706 0.38841 0.39811 0.40829 0.43007 0.45959 0.47848 0.49124 0.86023 1.02002 1.03816 RFO step: Lambda=-3.90457548D-08. 1 2 0.00122823 0.00000070 0.00000072 0.00000055 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 A67 A68 A69 A70 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 2.37108 2.37173 2.82394 2.82421 2.83073 2.78972 2.69581 2.69819 2.95898 2.96669 2.08631 2.08797 2.96737 2.08732 2.08625 2.09049 2.08614 2.08290 2.09004 2.78225 2.09191 2.11668 2.32915 2.67705 2.83411 2.65040 2.83275 2.65096 2.78523 2.08962 2.09016 2.68229 2.06827 2.68237 2.06820 2.67983 2.06971 2.06973 1.79859 1.94584 1.97748 2.16604 2.15782 1.95901 1.81733 1.95959 1.93558 1.94304 1.93655 1.87297 1.82239 1.93750 1.95503 1.93822 1.93964 1.87236 1.86292 1.88366 1.93596 1.91559 1.98202 1.88167 1.86269 1.92945 1.88257 1.98758 1.91874 1.88055 1.96700 1.87264 1.97404 1.90447 1.88253 1.85934 1.89487 2.11992 2.26838 1.89363 2.11944 2.27011 1.98293 1.88660 1.85673 1.90969 1.93172 1.89340 2.18373 2.26114 1.83827 2.18161 2.26254 1.83899 2.05172 2.10805 2.12342 2.05156 2.10846 2.12317 2.11168 2.08843 2.08308 2.11206 2.08799 2.08314 3.12805 3.16360 3.16810 3.09726 0.66135 -1.39675 2.82877 -1.46528 2.75981 0.70214 -0.65193 -2.82202 1.40917 1.45320 -0.71689 -2.76889 3.12312 -1.06327 0.98197 1.10361 -3.08278 -1.03754 1.31020 -0.81278 -2.84330 -1.80229 2.35792 0.32740 0.03784 -3.11314 -3.12993 0.00227 -0.03805 3.11346 3.12958 -0.00210 0.01268 2.10250 -2.08804 2.11679 -2.07658 0.01607 -2.07121 0.01860 2.11125 -0.41362 1.62338 -2.55243 -2.52880 -0.49179 1.61558 1.66961 -2.57657 -0.46920 0.39175 2.52570 -1.64547 -1.69758 0.43637 2.54839 2.50273 -1.64650 0.46551 -1.78323 0.31553 2.39554 2.41825 -1.76617 0.31383 0.39882 2.49758 -1.70560 0.00030 -3.13645 3.13631 -0.00044 3.13010 -0.00152 -0.00528 -3.13691 0.00208 -3.13948 3.13677 -0.00478 -3.13000 0.00104 0.00619 3.13723 -0.00152 3.13975 -3.13711 0.00416 -0.00178 3.14033 3.13977 -0.00130 0.00180 -3.14027 -3.13946 0.00165 -0.00015 -3.14127 3.14092 -0.00020 0.00007 0.00007 0.00000 0.00000 0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00007 0.00005 0.00013 -0.00003 0.00000 -0.00002 0.00001 0.00010 0.00001 -0.00002 -0.00020 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00012 0.00004 0.00005 -0.00005 0.00000 0.00008 -0.00019 0.00008 -0.00019 0.00025 -0.00002 -0.00006 -0.00007 0.00010 -0.00012 0.00017 -0.00003 0.00014 0.00000 -0.00010 0.00003 -0.00006 0.00000 -0.00008 0.00003 -0.00009 0.00013 -0.00001 0.00001 0.00001 -0.00012 0.00005 -0.00005 0.00008 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00012 0.00027 -0.00009 0.00031 -0.00064 -0.00074 -0.00069 -0.00060 -0.00071 -0.00065 -0.00054 -0.00066 -0.00064 -0.00069 -0.00081 -0.00079 -0.00026 -0.00039 -0.00041 -0.00016 -0.00029 -0.00031 0.00046 0.00045 0.00045 0.00040 0.00039 0.00038 -0.00015 -0.00003 -0.00009 0.00003 -0.00011 0.00005 -0.00017 -0.00001 -0.00174 -0.00195 -0.00196 -0.00201 -0.00223 -0.00224 -0.00212 -0.00233 -0.00234 0.00149 0.00159 0.00156 0.00177 0.00186 0.00184 0.00176 0.00185 0.00183 0.00146 0.00153 0.00162 0.00164 0.00170 0.00180 0.00164 0.00170 0.00180 0.00064 0.00082 0.00075 0.00091 0.00109 0.00101 0.00092 0.00111 0.00103 0.00003 0.00003 0.00001 0.00001 0.00009 -0.00003 0.00011 -0.00001 -0.00002 0.00002 -0.00005 0.00000 0.00016 -0.00001 0.00016 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00009 0.00009 0.00000 0.00002 0.00018 -0.00005 -0.00004 -0.00002 0.00010 -0.00018 -0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00005 -0.00004 -0.00004 0.00005 0.00006 -0.00001 0.00003 -0.00005 0.00006 -0.00006 0.00002 -0.00008 -0.00001 -0.00003 0.00008 0.00003 -0.00005 -0.00001 -0.00006 -0.00001 0.00000 0.00000 -0.00001 -0.00009 -0.00004 -0.00008 0.00000 0.00004 -0.00002 -0.00010 -0.00002 -0.00004 0.00014 0.00001 0.00002 0.00002 0.00001 -0.00011 0.00012 -0.00005 0.00001 -0.00008 -0.00015 0.00011 -0.00006 0.00011 0.00005 0.00014 0.00015 -0.00012 0.00002 -0.00013 -0.00007 -0.00024 0.00002 0.00014 0.00015 0.00004 -0.00010 -0.00004 -0.00002 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00000 0.00003 -0.00007 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00008 0.00009 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00005 0.00002 0.00008 -0.00009 -0.00037 -0.00011 -0.00007 0.00008 0.00057 0.00076 0.00073 0.00074 0.00093 0.00090 0.00038 0.00017 0.00023 0.00023 0.00002 0.00009 0.00049 0.00054 0.00051 0.00068 0.00073 0.00070 -0.00027 -0.00021 -0.00020 -0.00111 -0.00105 -0.00104 -0.00050 -0.00076 0.00026 0.00000 0.00068 0.00067 -0.00007 -0.00009 0.00142 0.00159 0.00153 0.00152 0.00169 0.00163 0.00150 0.00166 0.00161 -0.00129 -0.00154 -0.00144 -0.00127 -0.00153 -0.00143 -0.00139 -0.00164 -0.00155 -0.00114 -0.00083 -0.00100 -0.00123 -0.00092 -0.00109 -0.00129 -0.00098 -0.00115 0.00032 0.00020 0.00027 0.00032 0.00021 0.00028 0.00023 0.00012 0.00019 -0.00015 -0.00007 -0.00020 -0.00012 -0.00018 0.00010 -0.00012 0.00015 0.00003 0.00003 -0.00003 -0.00003 0.00013 0.00015 0.00004 0.00005 0.00011 0.00006 0.00021 0.00016 0.00006 0.00006 0.00006 0.00007 -0.00002 -0.00003 0.00003 0.00002 -0.00007 -0.00006 -0.00007 -0.00006 0.00011 0.00012 0.00008 0.00007 0.00031 -0.00008 -0.00004 -0.00004 0.00011 -0.00008 0.00000 0.00000 -0.00023 0.00001 -0.00004 0.00003 -0.00003 -0.00005 0.00005 0.00005 -0.00003 0.00002 -0.00006 0.00005 -0.00006 0.00003 -0.00010 -0.00001 -0.00002 0.00008 0.00002 -0.00005 -0.00001 -0.00007 -0.00001 0.00001 0.00000 -0.00001 -0.00013 -0.00016 -0.00004 0.00005 -0.00001 -0.00002 -0.00002 -0.00021 0.00004 -0.00005 0.00025 -0.00001 -0.00003 -0.00006 -0.00002 0.00000 0.00012 -0.00002 0.00007 -0.00015 0.00001 -0.00004 0.00005 0.00005 0.00006 0.00018 -0.00021 0.00015 -0.00014 -0.00005 -0.00023 -0.00010 0.00019 0.00010 0.00012 -0.00007 -0.00004 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00005 0.00002 0.00004 -0.00007 0.00003 0.00000 -0.00002 0.00003 -0.00003 -0.00008 0.00011 -0.00002 0.00000 0.00002 0.00003 0.00003 -0.00006 0.00002 0.00007 -0.00009 -0.00025 0.00017 -0.00016 0.00040 -0.00006 0.00002 0.00005 0.00014 0.00022 0.00025 -0.00016 -0.00050 -0.00041 -0.00045 -0.00079 -0.00070 0.00023 0.00014 0.00010 0.00052 0.00044 0.00039 0.00019 0.00025 0.00025 -0.00071 -0.00066 -0.00066 -0.00065 -0.00079 0.00017 0.00002 0.00057 0.00071 -0.00024 -0.00010 -0.00031 -0.00036 -0.00043 -0.00049 -0.00054 -0.00061 -0.00062 -0.00067 -0.00074 0.00021 0.00005 0.00012 0.00050 0.00034 0.00041 0.00037 0.00021 0.00028 0.00033 0.00069 0.00062 0.00041 0.00078 0.00071 0.00035 0.00072 0.00065 0.00096 0.00102 0.00102 0.00123 0.00129 0.00129 0.00116 0.00122 0.00122 -0.00012 -0.00004 -0.00019 -0.00011 -0.00009 0.00006 -0.00001 0.00014 0.00000 0.00004 -0.00008 -0.00004 0.00029 0.00014 0.00020 0.00004 0.00011 0.00007 0.00022 0.00017 0.00009 0.00009 0.00004 0.00005 -0.00002 -0.00003 0.00002 0.00002 -0.00008 -0.00007 -0.00008 -0.00008 2.37119 2.37185 2.82402 2.82428 2.83104 2.78964 2.69577 2.69815 2.95909 2.96661 2.08631 2.08797 2.96714 2.08733 2.08621 2.09052 2.08610 2.08285 2.09009 2.78229 2.09188 2.11670 2.32909 2.67710 2.83404 2.65043 2.83264 2.65096 2.78522 2.08971 2.09018 2.68223 2.06826 2.68230 2.06819 2.67984 2.06970 2.06972 1.79846 1.94568 1.97744 2.16608 2.15781 1.95899 1.81732 1.95937 1.93561 1.94300 1.93680 1.87297 1.82236 1.93744 1.95502 1.93822 1.93976 1.87235 1.86299 1.88351 1.93597 1.91555 1.98207 1.88172 1.86275 1.92963 1.88236 1.98773 1.91859 1.88050 1.96677 1.87253 1.97423 1.90457 1.88266 1.85926 1.89484 2.11990 2.26843 1.89363 2.11945 2.27010 1.98294 1.88658 1.85670 1.90965 1.93178 1.89342 2.18377 2.26107 1.83830 2.18160 2.26251 1.83902 2.05169 2.10797 2.12352 2.05154 2.10846 2.12319 2.11170 2.08846 2.08302 2.11209 2.08806 2.08304 3.12780 3.16377 3.16794 3.09766 0.66129 -1.39673 2.82881 -1.46513 2.76004 0.70239 -0.65209 -2.82252 1.40877 1.45274 -0.71768 -2.76959 3.12335 -1.06313 0.98207 1.10414 -3.08234 -1.03715 1.31039 -0.81253 -2.84305 -1.80300 2.35727 0.32674 0.03720 -3.11393 -3.12976 0.00229 -0.03748 3.11417 3.12934 -0.00219 0.01237 2.10214 -2.08847 2.11630 -2.07712 0.01546 -2.07183 0.01793 2.11052 -0.41341 1.62343 -2.55231 -2.52830 -0.49145 1.61599 1.66998 -2.57636 -0.46891 0.39208 2.52639 -1.64485 -1.69716 0.43715 2.54909 2.50309 -1.64578 0.46616 -1.78227 0.31656 2.39655 2.41948 -1.76488 0.31512 0.39998 2.49880 -1.70438 0.00017 -3.13649 3.13612 -0.00054 3.13002 -0.00146 -0.00529 -3.13677 0.00208 -3.13943 3.13670 -0.00482 -3.12971 0.00118 0.00639 3.13728 -0.00141 3.13982 -3.13689 0.00433 -0.00170 3.14042 3.13982 -0.00125 0.00178 -3.14030 -3.13944 0.00167 -0.00023 -3.14135 3.14084 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000010 0.005040 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.067264e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 13 17 17 18 18 19 19 20 14 15 7 8 9 13 14 15 6 7 21 22 8 23 24 25 26 27 28 10 29 30 16 12 14 17 15 18 16 31 32 19 33 20 34 20 35 36 1.2547 1.2551 1.4944 1.4945 1.498 1.4763 1.4266 1.4278 1.5658 1.5699 1.104 1.1049 1.5703 1.1046 1.104 1.1062 1.1039 1.1022 1.106 1.4723 1.107 1.1201 1.2325 1.4166 1.4997 1.4025 1.499 1.4028 1.4739 1.1058 1.1061 1.4194 1.0945 1.4195 1.0944 1.4181 1.0952 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 13 13 14 6 6 6 7 7 21 5 5 5 8 8 23 3 3 3 5 5 25 3 3 3 6 6 27 3 3 3 10 10 29 12 12 14 11 11 15 4 4 4 16 16 31 1 1 4 2 2 4 11 11 19 12 12 20 17 17 20 18 18 19 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 8 9 9 14 15 15 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 10 29 30 29 30 30 14 17 17 15 18 18 16 31 32 31 32 32 4 11 11 4 12 12 19 33 33 20 34 34 20 35 35 19 36 36 103.0516 111.4885 113.3011 124.1048 123.634 112.2431 104.1256 112.276 110.9003 111.3282 110.9561 107.3135 104.4155 111.0103 112.015 111.0519 111.1333 107.2786 106.7374 107.9259 110.9224 109.755 113.5613 107.8119 106.7243 110.5492 107.8635 113.8799 109.9354 107.7476 112.7011 107.2942 113.1042 109.1179 107.8612 106.5322 108.5682 121.4623 129.9686 108.497 121.4347 130.0675 113.6135 108.0944 106.3826 109.4171 110.6797 108.4839 125.1185 129.5539 105.325 124.9968 129.6337 105.3666 117.5547 120.7823 121.663 117.5457 120.8057 121.6485 120.9902 119.6581 119.3517 121.0122 119.6329 119.3549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 9 10 9 10 16 10 16 13 16 27 35 27 -1 -1 -2 179.2238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.2609 181.5189 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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 14 14 14 15 15 15 13 13 15 15 13 13 14 14 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 3 29 29 29 30 30 30 14 14 17 17 12 12 17 17 12 12 14 14 11 11 18 18 11 11 15 15 11 11 33 33 12 12 34 34 17 17 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 25 26 5 25 26 6 27 28 6 27 28 10 29 30 10 29 30 16 31 32 16 31 32 1 11 1 11 2 12 2 12 8 23 24 8 23 24 8 23 24 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 4 31 32 4 31 32 4 31 32 15 18 15 18 1 4 1 4 19 33 19 33 2 4 2 4 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 37.8926 -80.0276 162.0764 -83.9541 158.1257 40.2297 -37.3526 -161.6897 80.7397 83.2622 -41.0749 -158.6455 178.9416 -60.921 56.2628 63.2323 -176.6303 -59.4465 75.0687 -46.5687 -162.9092 -103.2636 135.099 18.7585 2.1684 -178.3699 -179.3317 0.13 -2.18 178.388 179.3118 -0.1201 0.7267 120.4643 -119.6357 121.2832 -118.9792 0.9208 -118.6717 1.0659 120.9659 -23.6987 93.0131 -146.2434 -144.8893 -28.1776 92.5659 95.6619 -147.6264 -26.8829 22.4456 144.7117 -94.2787 -97.2641 25.0021 146.0117 143.3961 -94.3377 26.6719 -102.1714 18.0788 137.2541 138.5557 -101.1942 17.9812 22.8507 143.1009 -97.7238 0.017 -179.7054 179.6974 -0.025 179.3418 -0.0872 -0.3026 -179.7315 0.1191 -179.8787 179.7238 -0.274 -179.3359 0.0598 0.3545 179.7503 -0.0871 179.8942 -179.7431 0.2383 -0.1021 179.9275 179.8957 -0.0747 0.1032 -179.9241 -179.878 0.0948 -0.0088 -179.9817 179.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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10.156019 11.440121 10.810751 8.178039 9.955137 8.852262 8.027806 6.213944 5.418366 5.069056 0.000000 5.355264 6.359705 10.005909 5.722048 10.593907 9.252380 11.104075 9.128547 9.466048 8.507868 3.410549 3.894085 7.170861 4.789848 5.370807 7.798900 2.180083 3.454019 1.095241 2.175595 11.386285 10.542374 8.436500 9.432728 11.801673 11.728672 8.136625 9.693565 10.382188 9.127109 7.475182 7.720086 2.535954 4.365827 0.000000 6.358203 5.358309 10.591226 5.722783 11.325388 10.192114 11.711322 10.022129 9.727760 8.690933 3.893637 3.410620 7.169532 5.371418 4.790063 7.901321 3.453823 2.179861 2.175640 1.095254 12.236504 11.089208 9.297238 10.607632 12.545542 12.134299 9.036479 10.758155 10.465461 9.343350 7.714265 7.385348 4.365939 2.535333 2.491873 0.000000 0.6558804 0.1458455 0.1323731 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= 218 219 220 220 220 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 9777 LenP2D= 31121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.93D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 218 218 219 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.661740474821 -877.763671173057 -0.101930698236 -877.887437086794 -0.123765913737 -877.281237856242 0.606199230552 -877.984000273803 -0.702762417561 -878.029946113121 -0.045945839318 -878.031766911770 -0.001820798650 -878.031825909080 -0.000058997310 -878.031841016428 -0.000015107348 -878.031671069925 0.000169946503 -878.031671262471 -0.000000192546 -878.031671391938 -0.000000129467 -878.031671606067 -0.000000214129 -878.031671631068 -0.000000025001 -878.031671631787 -0.000000000719 -878.031671632065 -0.000000000278 -878.031671632076 -0.000000000011 -878.031671632090 -0.000000000014 -878.031671632 18 8.744032130307e+02 -4.848833674583e+03 1.694750932852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.96700381e-01 -1.16813685e+00 6.93023638e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 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 -0.035838273 -0.034659273 -0.060763986 -0.003503695 0.064667257 0.044218564 0.005573376 -0.003799043 0.014628845 0.001783754 -0.000635307 0.000400168 -0.007179933 -0.005277793 0.007338293 0.004031618 -0.010045295 -0.001716987 -0.007506554 0.010317216 -0.011696146 -0.002090187 0.007939072 -0.013617801 -0.016393403 0.002936170 0.005352045 -0.026262116 -0.008661751 0.019093783 -0.010125019 0.017463286 0.003477270 -0.015205769 0.001269713 -0.013482742 0.016970520 0.009107118 -0.012819086 0.033845283 0.040268882 0.059968136 0.000669552 -0.062592359 -0.048748397 0.025240003 0.010518876 -0.014870463 0.005876907 -0.013954526 -0.004408601 0.010657139 0.001209785 0.011471853 -0.000006454 -0.014049209 -0.010302168 0.007252708 0.008514752 0.013496226 -0.002023989 -0.000077001 -0.000028907 0.001078247 -0.000336543 0.001976858 0.001322214 -0.000516215 0.001381867 -0.000263865 -0.000820274 -0.001651428 -0.000204995 -0.003041264 0.002798776 0.003029298 0.002415423 -0.000550613 -0.001419574 0.004300523 0.001315405 0.000891570 -0.003249210 0.001829474 0.002567034 -0.006571193 -0.003740950 0.000566598 -0.000442987 0.000804271 0.002825975 0.000261677 0.009451366 0.000654191 -0.009858805 -0.002002791 -0.001150050 -0.001388166 -0.002143531 0.000008731 0.002204647 0.001651429 0.002025213 -0.002153510 0.000479745 0.002303942 -0.001264671 0.001410221 0.064667257 0.017028651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -878.047429398313 -878.047635258815 -0.000205860502 -878.047633642178 0.000001616637 -878.047636003653 -0.000002361474 -878.047850074156 -0.000214070503 -878.047850445853 -0.000000371697 -878.047850490985 -0.000000045132 -878.047850924374 -0.000000433390 -878.047851056139 -0.000000131765 -878.047851057273 -0.000000001134 -878.047851057730 -0.000000000457 -878.047851057745 -0.000000000015 -878.047851057742 0.000000000003 -878.047851058 13 8.736669919688e+02 -4.838806428010e+03 1.690106033467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.774830 -18.773675 -14.062360 -13.986285 -10.032367 -10.031257 -9.970447 -9.945563 -9.945113 -9.942511 -9.941149 -9.940974 -9.939982 -9.939685 -9.913309 -9.909700 -9.907497 -9.905261 -9.890845 -9.888120 -0.991241 -0.973463 -0.892068 -0.844196 -0.814263 -0.749153 -0.713606 -0.712963 -0.690676 -0.660647 -0.644316 -0.623490 -0.619248 -0.584927 -0.566468 -0.529189 -0.517639 -0.514738 -0.478470 -0.472262 -0.458659 -0.440218 -0.438271 -0.428364 -0.421559 -0.416975 -0.412609 -0.404250 -0.397165 -0.389698 -0.380974 -0.375038 -0.372145 -0.359921 -0.355494 -0.349807 -0.344537 -0.337154 -0.320059 -0.310290 -0.298002 -0.293089 -0.273810 -0.262272 -0.259484 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13255 0.85912 0.97959 0.85697 1.12288 1.22140 1.02133 0.33447 0.38992 0.27775 1.13255 0.85912 0.97934 0.85621 1.20891 1.07537 1.08235 0.40917 0.26257 0.33164 1.15955 0.83070 0.84711 0.75314 0.88544 1.04906 1.03404 0.04922 0.22732 0.23097 1.15926 0.83093 0.82824 0.71089 1.01907 1.00057 1.05003 0.22701 0.15692 0.23650 1.17434 0.81428 0.72652 0.60861 0.88166 0.85905 0.90474 0.16074 0.11512 0.21748 1.17433 0.81428 0.72640 0.60828 0.87052 0.89283 0.88315 0.15254 0.16308 0.16237 1.17437 0.81417 0.73491 0.62786 0.82713 0.87578 0.91622 0.11578 0.15400 0.18777 1.17436 0.81414 0.73375 0.64215 0.93938 0.78350 0.90012 0.22388 0.07275 0.14823 1.17430 0.81419 0.73599 0.64068 0.85499 0.92804 0.87109 0.10020 0.16193 0.13445 1.17453 0.81377 0.75075 0.33500 0.91409 0.79617 0.82446 0.05870 0.17813 0.16788 1.17431 0.81377 0.75063 0.50133 0.85983 0.91047 0.85172 0.04220 -0.08106 0.00215 1.17431 0.81378 0.75057 0.49943 0.88068 0.87494 0.86673 0.02741 -0.05650 -0.00908 1.17423 0.81430 0.73249 0.68188 0.81163 0.89424 0.97016 0.04622 0.14111 0.18234 1.17454 0.81389 0.79281 0.23121 0.85297 0.82501 0.80965 0.11818 0.15900 0.10973 1.17454 0.81390 0.79362 0.22582 0.82427 0.87589 0.78575 0.16717 0.09346 0.14386 1.17445 0.81384 0.74468 0.30398 0.91463 0.83372 0.81125 0.00106 0.17885 0.17124 1.17439 0.81402 0.75548 0.55898 0.85616 0.89836 0.85414 0.12132 0.12713 0.19203 1.17439 0.81402 0.75559 0.55927 0.85467 0.90121 0.85235 0.11420 0.13871 0.18710 1.17444 0.81415 0.75942 0.52506 0.85727 0.90703 0.83003 0.10072 0.15534 0.08771 1.17444 0.81415 0.75936 0.52504 0.87438 0.87849 0.84167 0.18352 0.01598 0.14443 0.51476 0.26351 0.51661 0.25502 0.51631 0.25587 0.51476 0.26488 0.51674 0.25852 0.51679 0.26191 0.51351 0.22907 0.51700 0.26135 0.50977 0.24586 0.50785 0.27247 0.50384 0.22913 0.50121 0.23743 0.51076 0.21935 0.51077 0.21914 0.51418 0.24652 0.51416 0.24646 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 O O 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 -0.195975 -0.197236 -0.066566 -0.219432 -0.462527 -0.447762 -0.427997 -0.432253 -0.415881 -0.013482 0.174642 0.177715 -0.448600 0.113020 0.101707 0.052292 -0.352010 -0.351514 -0.211174 -0.211460 0.221738 0.228375 0.227816 0.220359 0.224740 0.221295 0.257422 0.221648 0.244368 0.219678 0.267029 0.261358 0.269894 0.270088 0.239302 0.239381 0.00000 6.71364802e-01 -1.18786033e+00 6.06433742e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7064 -3.0192 1.5414 3.7952 -92.8601 -115.5009 -120.2678 -6.8880 -3.0972 -4.6242 16.6829 -5.9580 -10.7249 -6.8880 -3.0972 -4.6242 78.2950 -13.7534 -18.1601 22.0965 -70.5178 42.6694 14.5094 3.1673 -32.5551 -23.9889 -8043.5931 -1568.6976 -702.0335 -171.3437 -27.1066 -153.0503 -68.7980 -142.9037 -60.6422 -1652.9073 -1518.4831 -394.6584 18.7998 -101.3567 -16.6871 0 -878.0478511 6.795E-9 1.98E-5 12.4033106,-4.4296297,-7.9736809,-5.1210761,-2.3026668,-3.4379694 C01 [X(C16H16N2O2)] 0.6713648 -1.1878603 0.6064337 @ -0.000033943 -0.000027234 -0.000060081 0.000003381 0.000052474 0.000045800 -0.000014031 -0.000024139 -0.000051749 -0.000001034 0.000000938 0.000005779 -0.000004311 0.000035244 0.000013897 0.000007428 0.000001732 -0.000039479 -0.000005985 -0.000000130 0.000000505 0.000009503 -0.000003312 0.000029179 0.000003046 0.000009793 0.000045086 0.000033935 0.000012844 -0.000012072 -0.000007873 0.000010836 -0.000013653 -0.000012059 0.000008223 0.000003724 0.000029597 0.000005890 0.000019026 0.000027695 0.000025448 0.000079530 -0.000002466 -0.000058454 -0.000056016 -0.000035813 -0.000016803 -0.000000237 0.000018628 -0.000020378 0.000000475 0.000008462 -0.000011881 0.000008037 -0.000011498 0.000001948 -0.000008647 -0.000007301 0.000019271 0.000007162 0.000005579 -0.000005823 -0.000009255 -0.000004386 -0.000008566 -0.000000736 -0.000003389 -0.000000417 -0.000007705 -0.000002536 0.000001798 0.000003020 0.000003386 -0.000000582 -0.000002186 -0.000001730 -0.000000211 -0.000000916 -0.000000370 -0.000005233 -0.000014051 -0.000002792 -0.000002618 0.000004448 -0.000001527 -0.000007023 -0.000005562 0.000004608 0.000009669 0.000018107 -0.000003113 -0.000003896 -0.000009616 0.000004078 0.000002154 0.000006083 -0.000000414 0.000004950 0.000000612 -0.000001063 -0.000004494 0.000001403 0.000000323 0.000000730 0.000000531 -0.000002014 -0.000002748 -0.000000442 252.18339999999984 AuxInfo=1/0/N:19,20,5,6,10,16,17,18,7,8,9,13,11,12,14,15,3,4,1,2/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(19,20)/CRV:1.3,2.3,5.2,6.2,7.3,8.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCCCCC2C3C3CC3C3C2C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s3;s9;;s11;s4;s1s4s11;s2s4s12;s10s13;s11;s12;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000199269 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:19,20,5,6,10,16,17,18,7,8,9,13,11,12,14,15,3,4,1,2/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(19,20)/CRV:1.3,2.3,5.2,6.2,7.3,8.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCCCCC2C3C3CC3C3C2C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s3;s9;;s11;s4;s1s4s11;s2s4s12;s10s13;s11;s12;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24700.inp" -scrdir="/scratch/" chk=000199269-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 000199269 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000244 0.000060 0.098266 0.028788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.965718e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.9855272158 232 544 232 71 71 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 36 36 36 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 0 252.18339999999984 AuxInfo=1/0/N:19,20,5,6,10,16,17,18,7,8,9,13,11,12,14,15,3,4,1,2/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(19,20)/CRV:1.3,2.3,5.2,6.2,7.3,8.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCCCCC2C3C3CC3C3C2C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s3;s9;;s11;s4;s1s4s11;s2s4s12;s10s13;s11;s12;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.711771 0.000000 5.472827 7.260423 0.000000 2.380922 2.381051 5.751950 0.000000 6.892671 8.820532 2.459463 7.404412 0.000000 5.581087 8.104380 2.459663 6.430538 1.565823 0.000000 6.832950 8.535286 1.494365 7.149594 1.569905 2.473102 0.000000 4.709538 7.383149 1.494509 5.553707 2.478257 1.570266 2.339955 0.000000 5.275698 6.107448 1.497956 4.966546 3.160311 3.180398 2.473254 2.499706 0.000000 4.161004 4.820619 2.472611 3.577040 4.416114 4.003176 3.792835 3.018438 1.472301 0.000000 2.494027 3.590713 7.145030 2.327062 8.283098 7.052262 8.423893 6.527351 6.511641 5.345833 0.000000 3.591528 2.494480 7.609699 2.328112 8.816426 7.754122 8.879283 7.234457 6.727530 5.510836 1.416632 0.000000 2.982864 2.972427 4.940120 1.476255 6.930726 6.149076 6.384232 5.036350 4.177792 2.705767 3.761257 3.759768 0.000000 1.254718 3.569155 5.927286 1.426564 7.341084 6.135243 7.291758 5.364350 5.409024 4.169299 1.499744 2.368365 2.564388 0.000000 3.569634 1.255064 6.826022 1.427821 8.314923 7.417327 8.145115 6.711740 5.833659 4.513703 2.366717 1.499025 2.559882 2.369773 0.000000 3.419908 3.835211 3.563921 2.468760 5.541023 4.915334 4.965071 3.844268 2.704551 1.232533 4.482115 4.583030 1.473883 3.257910 3.484097 0.000000 3.201506 4.881446 8.029677 3.704293 8.901774 7.558107 9.228294 7.208944 7.529301 6.485611 1.402533 2.459266 5.098383 2.630341 3.706766 5.728420 0.000000 4.881763 3.204384 8.855438 3.706029 9.888568 8.846122 10.059073 8.470906 7.905972 6.760831 2.459193 1.402830 5.096609 3.708371 2.631010 5.888870 2.880279 0.000000 4.590162 5.269765 9.220443 4.684214 9.964323 8.672062 10.370619 8.448279 8.599268 7.576184 2.413224 2.798984 6.147957 3.864345 4.276826 6.816905 1.419406 2.469835 0.000000 5.268326 4.592657 9.585321 4.684729 10.412189 9.252277 10.744091 9.006274 8.763961 7.693566 2.798521 2.413402 6.147080 4.277409 3.864340 6.883726 2.469526 1.419451 1.418107 0.000000 7.763153 9.910535 3.358881 8.438409 1.104027 2.231878 2.223567 3.257613 4.222526 5.484671 9.222273 9.822093 7.973331 8.293538 9.374543 6.600340 9.754560 10.880108 10.819104 11.335100 0.000000 7.223962 8.633198 3.023578 7.467920 1.104907 2.215178 2.219501 3.226686 3.219251 4.519061 8.312607 8.708008 7.072797 7.499624 8.215394 5.661067 8.948988 9.683327 9.899387 10.233820 1.779255 0.000000 5.263094 7.520031 3.038169 5.974513 2.216318 1.104560 3.236011 2.220781 3.267097 3.917207 6.391342 7.037847 5.904013 5.652393 6.816478 4.731359 6.849998 8.035763 7.866442 8.400520 2.965431 2.356094 0.000000 5.930950 8.926432 3.350749 7.110533 2.228583 1.103995 3.238694 2.221391 4.242408 4.972257 7.494931 8.340493 6.918781 6.624710 8.141069 5.788437 7.831348 9.410291 8.958686 9.677746 2.398215 2.972405 1.778551 0.000000 7.316143 9.366482 2.115303 7.842270 2.205077 2.994322 1.106239 2.723208 3.384510 4.561408 9.121728 9.669805 7.008589 7.914012 8.936016 5.658457 9.889799 10.897337 11.096239 11.551391 2.398885 3.071491 3.955890 3.458610 0.000000 7.536212 8.663629 2.151747 7.541004 2.251399 3.407739 1.103935 3.315895 2.598450 4.020593 8.968985 9.270869 6.691348 7.862483 8.427414 5.236983 9.861417 10.413733 10.945874 11.194729 2.827721 2.452875 3.991616 4.239780 1.785935 0.000000 3.612744 6.499909 2.145897 4.543831 3.406031 2.254315 3.310686 1.102221 2.633917 2.589564 5.459609 6.212451 4.154855 4.273576 5.740756 3.124404 6.163689 7.473913 7.430861 8.000794 4.253131 3.969519 2.453360 2.839538 3.771753 4.171505 0.000000 5.070356 8.175987 2.114444 6.201080 3.013070 2.207552 2.729192 1.106003 3.403758 3.845427 7.143046 7.962594 5.620682 5.910548 7.459023 4.557233 7.756381 9.237702 9.060803 9.720577 3.499549 3.962599 3.068554 2.393506 2.653353 3.779091 1.783628 0.000000 6.203648 6.460008 2.110735 5.622354 3.662352 4.057138 2.694445 3.427169 1.106990 2.112031 7.354304 7.421260 4.673370 6.255467 6.385812 3.249530 8.449707 8.568117 9.475334 9.527376 4.641078 3.610182 4.214324 5.115918 3.549067 2.367370 3.680822 4.201224 0.000000 5.490206 6.137719 2.194377 5.150068 2.890578 2.936855 2.752881 2.811029 1.120099 2.105684 6.410892 6.585863 4.642357 5.510600 5.844896 3.218508 7.337401 7.646050 8.300872 8.436736 3.984127 2.618434 2.712368 4.036777 3.813622 2.843884 2.933594 3.861146 1.784854 0.000000 2.813738 3.841025 5.109553 2.101446 7.237206 6.381179 6.598870 5.103072 4.641559 3.228234 4.118396 4.361714 1.105780 2.766791 3.332134 2.116295 5.347637 5.726983 6.507797 6.664685 8.219678 7.535219 6.281603 7.044883 7.068454 7.001005 4.213642 5.480604 5.158949 5.260161 0.000000 4.001829 2.534694 5.619392 2.079373 7.660036 7.026431 7.012928 5.927037 4.698062 3.270453 4.372564 4.030385 1.106065 3.408200 2.608048 2.132394 5.761702 5.230351 6.655059 6.435237 8.725312 7.719064 6.770341 7.863357 7.664952 7.170565 5.127104 6.536364 4.972890 5.171156 1.794895 0.000000 3.059528 5.766510 7.960021 4.240263 8.741028 7.302735 9.124036 6.975757 7.660160 6.699589 2.176279 3.452218 5.497796 2.933517 4.540255 6.026789 1.094480 3.974704 2.200806 3.468625 9.514803 8.894184 6.668788 7.431487 9.695728 9.856695 5.952100 7.402277 8.649137 7.503308 5.586991 6.295447 0.000000 5.767743 3.064368 9.375968 4.243326 10.442531 9.514294 10.557334 9.137415 8.301681 7.162910 3.452340 2.176763 5.495343 4.542481 2.935556 6.293527 3.974671 1.094443 3.468724 2.200664 11.463628 10.158465 8.691540 10.156019 11.440120 10.810751 8.178040 9.955137 8.852262 8.027806 6.213944 5.418366 5.069056 0.000000 5.355264 6.359705 10.005910 5.722048 10.593907 9.252381 11.104076 9.128548 9.466048 8.507868 3.410550 3.894085 7.170861 4.789848 5.370807 7.798900 2.180083 3.454018 1.095241 2.175595 11.386286 10.542375 8.436500 9.432728 11.801673 11.728673 8.136626 9.693566 10.382188 9.127110 7.475182 7.720086 2.535955 4.365827 0.000000 6.358203 5.358309 10.591227 5.722783 11.325388 10.192114 11.711323 10.022129 9.727760 8.690933 3.893637 3.410620 7.169532 5.371418 4.790064 7.901321 3.453822 2.179861 2.175639 1.095253 12.236504 11.089208 9.297238 10.607631 12.545542 12.134299 9.036479 10.758155 10.465461 9.343350 7.714265 7.385348 4.365938 2.535334 2.491872 0.000000 C16H16N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:19,20,5,6,10,16,17,18,7,8,9,13,11,12,14,15,3,4,1,2/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)(19,20)/CRV:1.3,2.3,5.2,6.2,7.3,8.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36O1O1NNCCCCCC2C3C3CC3C3C2C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s3s6;s3;s9;;s11;s4;s1s4s11;s2s4s12;s10s13;s11;s12;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s13;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6558803 0.1458455 0.1323731 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= 11628 NPrTT= 59808 LenC2= 9777 LenP2D= 31121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.93D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 218 219 219 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -877.684172251593 -877.770365119368 -0.086192867775 -877.904022795982 -0.133657676614 -877.214803251500 0.689219544482 -877.997997612950 -0.783194361450 -878.046028128849 -0.048030515899 -878.047721692232 -0.001693563383 -878.047774998763 -0.000053306531 -878.047797725844 -0.000022727081 -878.047749961528 0.000047764316 -878.047746010881 0.000003950647 -878.047750667550 -0.000004656669 -878.047750669681 -0.000000002130 -878.047750716630 -0.000000046949 -878.047750721156 -0.000000004526 -878.047750721855 -0.000000000699 -878.047750721912 -0.000000000057 -878.047750721944 -0.000000000032 -878.047750722 18 8.736673989272e+02 -4.838806825095e+03 1.690106148230e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605197. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 4.00D+02 1.20D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.69D+02 2.57D+00. 108 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 7.34D-01 8.83D-02. 108 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 4.20D-04 1.57D-03. 72 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 6.83D-08 1.80D-05. 11 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 5.65D-12 2.79D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.55D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 518 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.032 12.901 186.688 22.403 -14.780 140.419 386.533 2.951 384.300 71.795 -73.866 288.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2423.400S Thu Nov 2 18:11:26 2017 -18.77482 -18.77367 -14.06235 -13.98628 -10.03236 -10.03125 -9.97045 -9.94556 -9.94511 -9.94251 -9.94115 -9.94097 -9.93998 -9.93968 -9.91329 -9.90971 -9.90750 -9.90526 -9.89084 -9.88812 -0.99124 -0.97346 -0.89207 -0.84419 -0.81425 -0.74915 -0.71361 -0.71296 -0.69068 -0.66065 -0.64432 -0.62349 -0.61925 -0.58493 -0.56646 -0.52918 -0.51764 -0.51474 -0.47847 -0.47226 -0.45866 -0.44022 -0.43827 -0.42835 -0.42156 -0.41698 -0.41261 -0.40425 -0.39716 -0.38970 -0.38098 -0.37503 -0.37215 -0.35992 -0.35549 -0.34981 -0.34453 -0.33715 -0.32006 -0.31029 -0.29801 -0.29309 -0.27382 -0.26227 -0.25949 -0.25459 -0.24655 -0.23243 -0.22945 -0.22656 -0.16270 -0.12587 -0.08170 -0.02541 0.00140 0.00629 0.01377 0.07150 0.08168 0.08678 0.09527 0.09790 0.09945 0.10604 0.11507 0.11843 0.12269 0.12620 0.12812 0.13244 0.13509 0.13706 0.14089 0.15302 0.16505 0.16879 0.17252 0.18109 0.18447 0.19131 0.19495 0.19850 0.21173 0.21302 0.21921 0.22949 0.23863 0.24210 0.24946 0.25307 0.25604 0.26361 0.26553 0.26794 0.27669 0.28274 0.28652 0.28893 0.29692 0.30221 0.30819 0.31019 0.31689 0.32241 0.32874 0.33208 0.33776 0.34524 0.34845 0.34869 0.35759 0.36608 0.37028 0.37633 0.38547 0.39508 0.40739 0.41115 0.41360 0.42474 0.42655 0.42992 0.43140 0.43578 0.44514 0.45163 0.46566 0.48105 0.50143 0.50596 0.51707 0.52624 0.53529 0.54628 0.57538 0.58519 0.59440 0.59610 0.60913 0.61837 0.63860 0.65933 0.66111 0.69258 0.70588 0.72163 0.74688 0.77105 0.77928 0.78157 0.81037 0.82923 0.85881 0.86756 0.88407 0.89013 0.89753 0.90371 0.91271 0.92645 0.93218 0.94534 0.97091 0.97826 0.98571 0.99961 1.01876 1.02728 1.03750 1.06711 1.07878 1.08694 1.09347 1.11207 1.13657 1.14122 1.15486 1.15684 1.18135 1.18924 1.21605 1.23458 1.26016 1.27877 1.30224 1.36553 1.43392 1.45120 1.50069 1.51673 1.66448 1.72202 22.24403 22.37796 22.46285 22.49752 22.53196 22.55476 22.55697 22.57613 22.60008 22.62494 22.64964 22.65999 22.66636 22.68162 22.76436 22.86238 31.48220 31.53725 41.52467 41.54779 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 O O 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 -0.195970 -0.197313 -0.066413 -0.219574 -0.462249 -0.447882 -0.427952 -0.432451 -0.415830 -0.013501 0.174551 0.177781 -0.448573 0.113139 0.101955 0.052174 -0.352057 -0.351571 -0.211162 -0.211452 0.221695 0.228286 0.227827 0.220387 0.224712 0.221239 0.257491 0.221695 0.244354 0.219607 0.267019 0.261359 0.269900 0.270093 0.239301 0.239384 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.195970 -0.197313 -0.066413 -0.219574 -0.012268 0.000332 0.017999 0.046736 0.048131 -0.013501 0.174551 0.177781 0.079805 0.113139 0.101955 0.052174 -0.082156 -0.081478 0.028139 0.027932 0.00000 -6.77523716e-01 -1.12313750e+00 -7.13910288e-01 2.37031962e+02 1.29005429e+01 1.86688479e+02 2.24026300e+01 -1.47799649e+01 1.40419273e+02 -29.0840 -5.1955 -0.0005 -0.0004 0.0001 2.7551 7.9354 9.6980 24.1080 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.3422 9.4610 23.3808 29.5588 46.0441 72.8885 105.1044 136.9456 137.7005 170.3625 209.8088 226.0601 244.8420 253.5584 289.0089 328.9334 348.8721 366.5146 394.7798 412.3308 455.7456 472.2932 522.9396 553.8757 607.3514 629.0022 637.4007 659.2427 677.9552 696.8361 718.1418 751.0067 785.5081 785.8563 799.5669 826.4950 827.9326 839.1408 874.2311 903.7315 907.2305 929.6671 929.9649 942.7998 970.9892 975.3382 1006.9690 1008.3745 1014.7751 1040.8946 1063.7479 1071.7164 1091.2321 1104.1978 1160.8174 1169.7550 1171.1104 1172.4130 1187.6595 1203.1676 1216.3805 1230.7254 1240.2042 1279.6814 1282.9741 1297.2917 1300.7785 1307.6902 1316.6626 1322.4013 1348.4553 1365.2920 1416.1087 1437.0249 1453.9767 1454.1068 1456.8777 1461.6003 1469.5951 1474.4121 1487.6774 1614.5541 1618.5208 1632.2028 1679.4219 2291.2262 2847.1103 2994.9011 3001.5165 3001.8020 3002.1395 3007.8270 3017.9125 3053.5630 3057.0034 3068.4707 3080.1987 3091.8255 3139.6535 3153.1165 3164.7385 3174.6453 2.6122 6.5591 2.7168 3.1504 4.0975 4.0259 5.9286 3.7273 4.9621 6.6106 4.2393 3.2111 6.6202 2.7367 3.8205 8.2076 3.8471 2.4821 4.1409 3.2110 4.8716 5.0960 7.2066 8.3822 7.6168 2.6090 2.5228 4.8297 6.3018 5.3049 3.2252 2.0906 4.0202 2.9905 2.0874 3.0526 1.7944 2.6145 3.5572 2.5932 1.3902 1.9114 2.8033 5.7409 1.8253 1.4118 1.3466 2.8465 2.0539 2.1123 2.1982 2.6012 2.8319 2.7199 2.2040 1.3059 1.8598 1.4907 1.1938 2.9220 1.1385 1.2160 1.4115 1.3491 1.4789 1.2136 1.5143 1.4318 1.3140 2.4769 1.4341 1.7020 6.0954 1.1210 2.5529 2.5857 1.0816 1.0830 1.0795 1.0836 1.0934 7.6940 7.8809 11.9032 12.0086 11.7549 1.0701 1.0619 1.0633 1.0632 1.0582 1.0844 1.0647 1.1009 1.1024 1.1025 1.1026 1.1045 1.0864 1.0906 1.0956 1.1004 0.0009 0.0003 0.0009 0.0016 0.0051 0.0126 0.0386 0.0412 0.0554 0.1130 0.1099 0.0967 0.2338 0.1037 0.1880 0.5232 0.2759 0.1965 0.3802 0.3217 0.5962 0.6697 1.1611 1.5151 1.6554 0.6082 0.6039 1.2367 1.7065 1.5177 0.9800 0.6947 1.4615 1.0881 0.7863 1.2286 0.7247 1.0847 1.6018 1.2478 0.6742 0.9733 1.4284 3.0065 1.0139 0.7913 0.8045 1.7053 1.2461 1.3484 1.4655 1.7603 1.9869 1.9538 1.7498 1.0528 1.5028 1.2073 0.9922 2.4922 0.9925 1.0852 1.2792 1.3017 1.4343 1.2034 1.5096 1.4426 1.3421 2.5520 1.5364 1.8692 7.2019 1.3639 3.1798 3.2212 1.3526 1.3632 1.3736 1.3880 1.4257 11.8170 12.1636 18.6836 19.9554 36.3585 5.1109 5.6119 5.6440 5.6447 5.6194 5.7805 5.7134 6.0479 6.0698 6.1158 6.1634 6.2206 6.3098 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