Gaussian 09 GINC-KIMIK2020 CBGUSER 000254477 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.19229999999976 0 1 AuxInfo=1/0/N:16,24,22,23,11,12,20,21,9,10,15,18,19,14,13,17,8,7,6,3,2,5,1,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,7.3,8.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:46OO1O1OO1NNCCCCCC3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s1s2s8;s3s6;s7s14;s1;s4s5s7;s4;s18;s19;s19;s20;s21;s22s23;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s15;s16;s16;s16;s7;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31585.inp" -scrdir="/scratch/" chk=000254477.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 000254477 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 16 16 16 18 18 18 19 19 20 20 21 21 22 22 23 23 24 13 16 13 14 17 18 17 8 14 33 15 17 39 9 10 13 11 25 26 12 27 28 12 29 30 31 32 15 34 35 36 37 38 19 40 41 20 21 22 42 23 43 24 44 24 45 46 1.3666 1.4563 1.2115 1.2173 1.3801 1.4651 1.2148 1.4899 1.3924 1.0283 1.4762 1.4058 1.0304 1.5517 1.5538 1.5466 1.5369 1.1058 1.1037 1.5378 1.1015 1.1073 1.5376 1.1 1.1105 1.1023 1.1047 1.5364 1.1197 1.1182 1.0944 1.0954 1.0946 1.5016 1.1067 1.1073 1.4031 1.4018 1.3966 1.0945 1.3981 1.0887 1.3992 1.0888 1.3984 1.0885 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 13 17 8 8 14 15 15 17 6 6 6 9 9 10 8 8 8 11 11 25 8 8 8 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 1 1 2 3 3 6 7 7 7 14 14 34 1 1 1 36 36 37 4 4 5 4 4 4 19 19 40 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 18 14 33 33 17 39 39 9 10 13 10 13 13 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 2 8 8 6 15 15 14 34 35 34 35 35 36 37 38 37 38 38 5 7 7 19 40 41 40 41 41 20 21 21 22 42 42 23 43 43 24 44 44 24 45 45 23 46 46 116.4185 116.5616 123.3456 115.9788 120.6692 116.7134 114.5148 117.1398 112.1961 111.9316 104.8619 107.3178 110.7568 109.8045 105.6095 110.7558 111.8985 110.6324 111.4077 106.6122 106.0646 112.2166 110.3337 111.7621 110.0511 106.4611 105.5865 112.045 109.6255 112.2686 109.9969 107.3234 105.5289 111.4791 110.6576 111.6042 110.7692 106.8708 122.3798 110.7853 126.834 124.0069 121.785 114.1911 110.8463 110.0005 107.8098 112.2166 109.4179 106.355 109.5698 102.2437 109.6381 112.1323 110.7732 112.1365 124.3958 108.3747 127.1284 109.8804 100.5316 108.9508 113.7743 112.6882 110.2733 119.7941 120.2989 119.9068 119.958 119.6688 120.3686 119.9117 120.2449 119.8425 120.1053 119.8508 120.0439 120.1306 119.8598 120.0093 119.9848 119.9994 120.0156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 16 16 13 13 13 18 18 17 17 17 14 14 14 33 33 33 8 8 33 33 17 17 17 39 39 39 15 15 39 39 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 13 6 6 9 9 10 10 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 3 3 3 6 6 6 4 4 40 40 41 41 18 18 21 21 18 18 20 20 19 19 42 42 19 19 43 43 20 20 44 44 21 21 45 45 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 16 16 16 17 17 18 18 18 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 2 8 36 37 38 5 7 19 40 41 9 10 13 9 10 13 3 15 3 15 14 34 35 14 34 35 4 5 4 5 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 1 2 1 2 1 2 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 7 34 35 7 34 35 20 21 20 21 20 21 22 42 22 42 23 43 23 43 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 46 -0.157 179.5124 -61.638 179.2647 60.1321 8.6824 -167.8839 83.5514 -156.2331 -40.3544 -57.4573 63.2637 -177.7414 121.6277 -117.6512 1.3437 -1.1274 -179.6478 179.8288 1.3084 100.8021 -23.8896 -139.4635 -41.4545 -166.1462 78.2799 -159.9437 23.6103 -18.6886 164.8653 111.0418 -129.1473 -10.341 -12.3093 107.5017 -133.6921 -132.1578 -12.3469 106.4594 -130.8927 106.8058 -11.735 -7.3792 -129.6807 111.7785 113.0751 -9.2263 -127.7672 173.9993 -6.3495 52.7637 -127.5851 -65.5844 114.0668 27.3876 149.8949 -91.0624 -92.5046 30.0027 149.0454 149.0878 -88.4049 30.6378 24.2817 145.6141 -95.5921 146.8718 -91.7958 26.998 -95.0616 26.2708 145.0646 -32.2656 -153.5168 87.5346 -154.6296 84.1193 -34.8293 85.9362 -35.3149 -154.2635 17.1059 140.532 -101.6613 -164.337 -40.9109 76.8958 -82.9552 97.1769 165.2257 -14.6421 38.7452 -141.1227 -179.3735 1.3998 0.4949 -178.7318 179.2622 -1.0789 -0.6054 179.0534 -0.0545 -179.9409 179.1668 -0.7197 0.2764 -179.9146 -179.3838 0.4252 -0.2756 179.8965 179.6106 -0.2173 0.1644 179.9923 -179.6444 0.1835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 13579 LenP2D= 41629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.93D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00245 0.00310 0.00378 0.00413 0.00542 0.00902 0.00943 0.00983 0.01104 0.01215 0.01521 0.01605 0.01866 0.01990 0.02059 0.02088 0.02091 0.02104 0.02106 0.02111 0.02112 0.02119 0.02172 0.02283 0.02411 0.03758 0.04240 0.04382 0.04522 0.04965 0.05039 0.05095 0.05382 0.05557 0.05665 0.05992 0.06406 0.06555 0.06732 0.06870 0.06941 0.07004 0.07159 0.07183 0.07248 0.08469 0.08912 0.09325 0.09399 0.10177 0.10661 0.11042 0.11844 0.12546 0.14035 0.14210 0.14829 0.15938 0.15991 0.15999 0.16000 0.16001 0.16003 0.16010 0.16033 0.16289 0.18560 0.20628 0.21918 0.21997 0.22017 0.22109 0.23343 0.23458 0.23554 0.24368 0.24838 0.24970 0.25023 0.25199 0.25514 0.25822 0.26187 0.26248 0.27170 0.27767 0.28038 0.28164 0.29309 0.30996 0.31495 0.31705 0.32485 0.32718 0.32836 0.32945 0.33059 0.33137 0.33141 0.33299 0.33422 0.33453 0.33647 0.33677 0.34196 0.34285 0.34310 0.34317 0.34499 0.34948 0.34956 0.34987 0.34995 0.35185 0.37507 0.38946 0.41693 0.41776 0.42461 0.43074 0.44351 0.45316 0.45715 0.45807 0.46461 0.46641 0.49645 0.52149 0.81559 0.97028 0.99020 RFO step: Lambda=-3.31534536D-08. 1 2 0.00154310 0.00000093 0.00000053 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.61118 2.80903 2.37697 2.40722 2.66319 2.83499 2.38824 2.79734 2.58738 1.94380 2.74962 2.58507 1.93919 2.99341 2.98631 2.90685 2.93101 2.08602 2.08202 2.92020 2.08600 2.08500 2.92584 2.08687 2.08579 2.08723 2.08910 2.91422 2.09482 2.09557 2.08331 2.07554 2.08324 2.86173 2.08175 2.08602 2.68285 2.67922 2.66883 2.07098 2.67024 2.07328 2.67427 2.07094 2.67278 2.07088 2.07128 2.02296 2.01011 2.17829 2.00393 2.10093 2.11903 2.03689 2.12725 1.98649 1.96781 1.81603 1.82856 1.94430 1.92337 1.85077 1.90988 1.92054 1.92536 1.96598 1.89086 1.83791 1.95895 1.87067 1.98558 1.91523 1.89193 1.81570 1.95655 1.90643 1.96946 1.91608 1.89793 1.79841 1.95152 1.92613 1.96987 1.92761 1.88975 2.14864 1.95613 2.17829 2.16854 2.11552 1.99912 1.88424 1.93827 1.93923 1.92373 1.91998 1.85883 1.92127 1.82516 1.92045 1.94371 1.90852 1.94352 2.17705 1.91668 2.18938 1.95239 1.79763 1.88141 1.95023 1.94622 1.92968 2.10049 2.10334 2.07936 2.09981 2.07594 2.10732 2.10490 2.08534 2.09294 2.09806 2.09145 2.09367 2.09348 2.09445 2.09526 2.09076 2.09685 2.09558 -0.00717 3.11818 -1.04682 -3.13644 1.05777 0.06046 -3.09356 1.57459 -2.61165 -0.57110 -0.97769 1.10202 -3.09723 2.15467 -2.04881 0.03513 0.00739 -3.13460 -3.12449 0.01671 3.12275 1.01196 -1.05368 -0.02377 -2.13456 2.08298 -3.12179 0.00727 0.02499 -3.12914 2.04442 -2.16222 -0.08647 -0.11291 1.96365 -2.24379 -2.19220 -0.11565 1.96010 -2.49778 1.61626 -0.45904 -0.32852 -2.49767 1.71022 1.76481 -0.40434 -2.47963 3.13030 -0.02787 0.98290 -2.17527 -1.03898 2.08604 0.51127 2.64462 -1.53378 -1.55505 0.57830 2.68309 2.61289 -1.53694 0.56785 0.64655 2.76692 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0.00003 0.00006 -0.00006 -0.00011 0.00017 -0.00012 0.00001 -0.00002 0.00005 0.00002 0.00007 0.00000 0.00013 -0.00011 0.00009 -0.00007 -0.00004 0.00003 0.00002 0.00000 -0.00005 -0.00002 0.00001 0.00007 -0.00001 0.00005 -0.00004 -0.00001 -0.00006 0.00004 0.00000 -0.00003 -0.00004 0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00001 0.00005 -0.00010 -0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00023 -0.00002 -0.00018 -0.00017 -0.00017 -0.00049 -0.00036 0.00101 0.00093 0.00094 0.00039 0.00038 0.00045 0.00041 0.00039 0.00047 0.00020 0.00031 0.00018 0.00029 0.00013 0.00012 0.00016 -0.00007 -0.00008 -0.00004 -0.00033 -0.00019 -0.00012 0.00001 0.00017 0.00034 0.00032 0.00019 0.00037 0.00034 0.00008 0.00025 0.00022 0.00008 0.00011 0.00007 -0.00003 0.00000 -0.00003 0.00005 0.00008 0.00005 -0.00038 -0.00063 -0.00023 -0.00048 -0.00034 -0.00059 -0.00028 -0.00029 -0.00033 -0.00049 -0.00049 -0.00054 -0.00045 -0.00046 -0.00051 -0.00014 -0.00017 -0.00020 -0.00012 -0.00015 -0.00018 -0.00015 -0.00018 -0.00021 0.00026 0.00026 0.00027 0.00024 0.00024 0.00025 0.00035 0.00035 0.00036 0.00026 0.00025 0.00023 0.00015 0.00015 0.00013 0.00109 0.00123 0.00110 0.00125 0.00120 0.00135 0.00013 0.00005 -0.00002 -0.00009 -0.00015 -0.00015 0.00000 -0.00001 0.00002 -0.00002 0.00010 0.00006 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00006 2.61119 2.80902 2.37695 2.40728 2.66325 2.83496 2.38827 2.79732 2.58733 1.94381 2.74965 2.58503 1.93921 2.99340 2.98625 2.90688 2.93107 2.08602 2.08202 2.92021 2.08602 2.08495 2.92586 2.08688 2.08580 2.08725 2.08907 2.91420 2.09482 2.09557 2.08332 2.07554 2.08324 2.86177 2.08174 2.08603 2.68288 2.67924 2.66882 2.07099 2.67027 2.07328 2.67428 2.07095 2.67277 2.07088 2.07128 2.02295 2.01015 2.17820 2.00396 2.10099 2.11897 2.03678 2.12742 1.98636 1.96783 1.81601 1.82861 1.94432 1.92343 1.85077 1.91001 1.92043 1.92545 1.96591 1.89083 1.83794 1.95897 1.87068 1.98553 1.91522 1.89194 1.81577 1.95654 1.90647 1.96942 1.91608 1.89788 1.79845 1.95152 1.92610 1.96983 1.92764 1.88974 2.14866 1.95612 2.17828 2.16851 2.11551 1.99916 1.88427 1.93825 1.93923 1.92374 1.91999 1.85880 1.92128 1.82516 1.92046 1.94370 1.90852 1.94352 2.17705 1.91669 2.18938 1.95248 1.79762 1.88146 1.95013 1.94620 1.92967 2.10053 2.10330 2.07935 2.09981 2.07590 2.10737 2.10491 2.08535 2.09292 2.09807 2.09145 2.09366 2.09347 2.09444 2.09527 2.09075 2.09685 2.09559 -0.00694 3.11816 -1.04700 -3.13661 1.05760 0.05997 -3.09391 1.57560 -2.61072 -0.57016 -0.97730 1.10239 -3.09678 2.15508 -2.04842 0.03559 0.00759 -3.13430 -3.12430 0.01700 3.12288 1.01208 -1.05353 -0.02384 -2.13464 2.08294 -3.12212 0.00707 0.02486 -3.12913 2.04459 -2.16187 -0.08615 -0.11271 1.96401 -2.24345 -2.19213 -0.11540 1.96032 -2.49770 1.61636 -0.45897 -0.32855 -2.49767 1.71018 1.76486 -0.40426 -2.47959 3.12992 -0.02850 0.98267 -2.17575 -1.03931 2.08545 0.51099 2.64434 -1.53411 -1.55554 0.57781 2.68255 2.61244 -1.53740 0.56734 0.64640 2.76675 -1.41190 2.79869 -1.36415 0.74039 -1.36176 0.75859 2.86312 -0.71689 -2.82477 1.34032 -2.84171 1.33359 -0.78449 1.32153 -0.78636 -2.90444 0.03045 2.15027 -2.08832 -3.11086 -0.99104 1.05356 -1.50873 1.63489 2.76926 -0.37031 0.59984 -2.53973 3.13964 0.01368 -0.00395 -3.12991 -3.14071 -0.00261 0.00288 3.14098 0.00334 3.14141 3.12901 -0.01611 -0.00118 -3.14004 -3.13927 0.00506 -0.00160 3.13813 -3.13966 0.00006 0.00052 -3.13921 3.13938 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000008 0.006403 0.001543 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.967613e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 16 16 16 18 18 18 19 19 20 20 21 21 22 22 23 23 24 13 16 13 14 17 18 17 8 14 33 15 17 39 9 10 13 11 25 26 12 27 28 12 29 30 31 32 15 34 35 36 37 38 19 40 41 20 21 22 42 23 43 24 44 24 45 46 1.3818 1.4865 1.2578 1.2738 1.4093 1.5002 1.2638 1.4803 1.3692 1.0286 1.455 1.368 1.0262 1.584 1.5803 1.5382 1.551 1.1039 1.1018 1.5453 1.1039 1.1033 1.5483 1.1043 1.1038 1.1045 1.1055 1.5421 1.1085 1.1089 1.1024 1.0983 1.1024 1.5144 1.1016 1.1039 1.4197 1.4178 1.4123 1.0959 1.413 1.0971 1.4152 1.0959 1.4144 1.0959 1.0961 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 13 17 8 8 14 15 15 17 6 6 6 9 9 10 8 8 8 11 11 25 8 8 8 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 1 1 2 3 3 6 7 7 7 14 14 34 1 1 1 36 36 37 4 4 5 4 4 4 19 19 40 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 18 14 33 33 17 39 39 9 10 13 10 13 13 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 2 8 8 6 15 15 14 34 35 34 35 35 36 37 38 37 38 38 5 7 7 19 40 41 40 41 41 20 21 21 22 42 42 23 43 43 24 44 44 24 45 45 23 46 46 115.907 115.1708 124.8066 114.8167 120.3746 121.4115 116.7053 121.8825 113.8172 112.7474 104.0507 104.7686 111.4002 110.2008 106.0412 109.4279 110.0387 110.315 112.6426 108.3384 105.3045 112.2398 107.1817 113.7652 109.7348 108.3995 104.0318 112.1018 109.2302 112.8417 109.7834 108.7436 103.0411 111.8137 110.3589 112.8654 110.4437 108.2744 123.1082 112.0778 124.8069 124.2484 121.2103 114.5413 107.9591 111.0546 111.1095 110.2218 110.007 106.5029 110.0809 104.5739 110.0339 111.3665 109.35 111.3554 124.7356 109.8179 125.4423 111.8635 102.9963 107.797 111.74 111.5102 110.5625 120.3489 120.5123 119.1387 120.3103 118.9427 120.7407 120.602 119.4812 119.9165 120.2097 119.8314 119.9585 119.9474 120.0029 120.0495 119.7916 120.1405 120.0679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 16 16 13 13 13 18 18 17 17 17 14 14 14 33 33 33 8 8 33 33 17 17 17 39 39 39 15 15 39 39 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 13 6 6 9 9 10 10 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 3 3 3 6 6 6 4 4 40 40 41 41 18 18 21 21 18 18 20 20 19 19 42 42 19 19 43 43 20 20 44 44 21 21 45 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 16 16 16 17 17 18 18 18 8 8 8 8 8 8 14 14 14 14 15 15 15 15 15 15 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 2 8 36 37 38 5 7 19 40 41 9 10 13 9 10 13 3 15 3 15 14 34 35 14 34 35 4 5 4 5 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 1 2 1 2 1 2 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 7 34 35 7 34 35 20 21 20 21 20 21 22 42 22 42 23 43 23 43 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 -0.4107 178.6586 -59.9786 -179.7049 60.6058 3.4644 -177.2477 90.2174 -149.6367 -32.7217 -56.0174 63.1409 -177.4583 123.4534 -117.3883 2.0125 0.4234 -179.5996 -179.0198 0.9571 178.9203 57.9809 -60.3717 -1.3622 -122.3015 119.3459 -178.8654 0.4163 1.4317 -179.2866 117.1365 -123.8859 -4.9542 -6.469 112.5086 -128.5597 -125.604 -6.6264 112.3053 -143.112 92.6048 -26.3011 -18.8226 -143.1058 97.9883 101.1164 -23.1667 -142.0726 179.3529 -1.5966 56.3159 -124.6336 -59.529 119.5216 29.2936 151.5258 -87.8789 -89.098 33.1342 153.7295 149.7077 -88.0601 32.5353 37.0444 158.5327 -80.8845 160.3602 -78.1515 42.4313 -78.0142 43.4741 164.0569 -41.0897 -161.8624 76.7797 -162.8318 76.3955 -44.9624 75.6978 -45.0749 -166.4328 1.7298 123.1871 -119.665 -178.2479 -56.7906 60.3573 -86.5062 93.6015 158.6039 -21.2885 34.2995 -145.5928 179.8809 0.7811 -0.2253 -179.3251 -179.9413 -0.141 0.1651 179.9654 0.19 179.9903 179.2735 -0.9263 -0.0687 -179.9104 -179.8682 0.2902 -0.0912 179.8043 -179.8912 0.0043 0.0305 -179.8651 179.8721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 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11.542404 10.164120 6.763570 2.497195 3.451985 7.934669 4.396691 9.227172 9.744606 9.436978 10.044654 10.425688 10.276855 6.737474 5.583898 12.671935 3.272648 1.514362 0.000000 11.478056 9.926764 7.118959 3.319294 3.315621 7.928804 4.690311 9.278967 10.003742 9.482666 10.402849 10.626440 10.176463 6.877085 5.600391 12.500612 3.551951 2.545865 1.419702 0.000000 12.413360 11.203869 7.431261 3.382937 4.792409 8.860150 5.347558 10.053956 10.503880 10.099061 10.617917 10.979220 11.206568 7.603818 6.625425 13.611055 4.409207 2.546292 1.417784 2.446603 0.000000 12.280457 10.757861 8.053460 4.569966 4.584707 8.836400 5.811236 10.135349 10.964502 10.172748 11.271461 11.344766 11.009009 7.835996 6.640059 13.278061 4.809000 3.844110 2.456400 1.412284 2.822882 0.000000 13.161177 11.948851 8.333224 4.619099 5.746638 9.683287 6.356219 10.851721 11.424906 10.752026 11.472442 11.678112 11.970047 8.483459 7.527379 14.330696 5.475495 3.847032 2.458961 2.828509 1.413032 2.447869 0.000000 13.100081 11.743316 8.619454 5.107029 5.662879 9.674000 6.558610 10.891111 11.641245 10.788123 11.782060 11.853168 11.879405 8.590241 7.535516 14.174854 5.643294 4.355211 2.840850 2.451223 2.447953 1.415160 1.414372 0.000000 2.521893 3.563163 4.189436 8.448400 8.197222 3.314664 6.357363 2.211551 1.103872 3.190340 2.193865 2.934882 2.546668 4.110898 5.444634 3.745759 7.635853 9.882953 10.734918 10.964677 11.538751 11.946833 12.478015 12.670530 0.000000 3.859171 4.037905 2.754070 6.771034 6.728847 2.581192 4.794791 2.217901 1.101757 3.311882 2.221551 3.384247 3.257678 2.828903 4.104103 5.173060 6.058623 8.205856 9.130581 9.475240 9.919101 10.528904 10.932282 11.215953 1.788212 0.000000 2.855139 3.441668 4.126879 8.239085 7.844976 3.105100 6.109776 2.244164 3.415017 1.103861 3.411668 2.231885 2.610165 3.911320 5.129269 3.983153 7.352991 9.619863 9.937806 9.841490 10.620049 10.429371 11.169417 11.080339 3.897753 4.274414 0.000000 4.002208 4.213953 2.556387 6.726683 6.714005 2.556975 4.721569 2.178247 3.040093 1.103332 2.800610 2.180994 3.396557 2.724464 4.045083 5.357998 6.016345 8.152220 8.505623 8.585560 9.098939 9.237030 9.718467 9.784812 3.941062 3.573012 1.790169 0.000000 4.156315 5.576429 4.261582 8.684388 9.048826 4.566727 6.856352 3.447221 2.216783 3.411541 1.104325 2.223553 4.382821 4.845120 6.350736 5.490717 8.201172 10.178161 10.943450 11.374208 11.477196 12.270251 12.367873 12.744996 2.421992 2.779530 4.302929 3.862627 0.000000 4.638958 5.426855 2.654102 7.041444 7.569975 3.642626 5.291911 2.969761 2.179829 2.779938 1.103754 2.184559 4.362071 3.502043 4.977194 6.115083 6.635958 8.539937 9.228934 9.682965 9.718156 10.549625 10.584103 10.977052 3.061460 2.408912 3.852459 2.712255 1.794759 0.000000 4.238305 5.573226 4.259518 8.666906 8.980308 4.529188 6.814254 3.451716 3.427789 2.208253 2.223991 1.104514 4.411191 4.807683 6.284291 5.559271 8.153716 10.137916 10.543725 10.784295 10.965668 11.412117 11.585862 11.801067 3.980550 4.256068 2.722035 2.450582 2.715480 2.479720 0.000000 2.713505 4.545065 4.849542 9.428740 9.382978 4.317914 7.359851 2.899224 2.821827 2.190610 2.194323 1.105506 3.314287 5.045834 6.535828 3.940997 8.712831 10.905520 11.434134 11.583107 12.031236 12.300029 12.725167 12.854590 2.898754 3.889223 2.487695 3.086110 2.490223 3.093600 1.791050 0.000000 3.730541 2.096569 3.249173 6.233543 5.178512 1.028613 3.990070 2.127784 3.312770 3.257800 4.468325 4.528585 2.353107 2.087337 2.581860 4.646376 5.023367 7.479679 8.098689 7.942647 9.134611 8.843907 9.930729 9.799645 3.835601 3.317333 3.543592 3.369944 5.424342 4.643128 5.373398 4.968518 0.000000 6.152576 4.545072 3.192791 4.051201 2.870094 2.726559 2.122478 4.154765 4.749237 5.163507 5.776787 6.276481 4.816050 2.188341 1.108533 7.119503 2.781746 5.164137 6.008990 6.000496 7.166778 7.138295 8.145701 8.134919 5.455926 4.150069 5.703908 4.816773 6.687553 5.507083 6.957810 6.973699 2.579819 0.000000 6.202440 4.620621 3.171951 4.071855 2.896250 2.748544 2.123462 4.167731 5.179395 4.697501 5.933427 6.033199 4.869979 2.185886 1.108930 7.182508 2.798298 5.167724 5.577240 5.327756 6.648201 6.215436 7.381395 7.191628 6.010620 4.886548 5.022666 4.142924 6.980493 5.617896 6.541884 6.791638 2.631433 1.776784 0.000000 2.133144 2.717641 7.016247 10.844412 9.782910 4.977957 8.577969 4.142169 5.005639 4.493788 5.777584 5.051653 2.724642 6.324915 7.223909 1.102442 9.673266 12.122942 12.616744 12.329201 13.570074 13.020091 14.203071 13.944251 4.585335 5.828690 3.918876 5.458955 6.252571 6.667402 5.902451 4.443335 4.682958 7.225754 7.072006 0.000000 2.058536 3.795816 7.391200 11.586289 10.790284 5.658547 9.323549 4.480327 4.792389 4.783123 5.360143 4.770285 3.304201 6.941011 8.070752 1.098329 10.524916 12.950907 13.556679 13.431622 14.443205 14.194980 15.157981 15.041546 4.089189 5.704735 4.445174 5.872910 5.517798 6.401992 5.615874 3.889088 5.615556 8.073449 8.129969 1.817693 0.000000 2.132520 2.720460 7.007460 10.808275 9.766932 4.986655 8.560978 4.158534 4.564149 4.997806 5.604653 5.344408 2.728389 6.323144 7.222716 1.102401 9.651059 12.092744 12.787028 12.617560 13.798650 13.469800 14.584325 14.431092 3.851163 5.219637 4.800083 5.990351 5.906596 6.550376 6.355035 4.738238 4.694724 7.008288 7.300722 1.798899 1.817537 0.000000 7.296605 6.401962 2.173584 2.430781 3.255477 3.817939 1.026178 4.885397 5.140778 5.224717 5.429971 6.014300 6.162928 2.454346 2.124194 8.587732 2.099345 3.925592 4.666935 5.175197 5.388756 6.233991 6.414951 6.789273 6.160539 4.534081 5.992499 4.419397 6.309875 4.657908 6.289463 7.009258 4.371538 2.877649 2.863924 8.769363 9.354531 8.748874 0.000000 11.530700 10.291560 6.526288 2.051222 3.745011 7.939806 4.291711 9.168962 9.346222 9.578521 9.670332 10.360745 10.306021 6.663600 5.641031 12.725358 3.263693 1.101615 2.177766 3.442483 2.681653 4.615088 4.081317 4.872144 10.286498 8.550700 10.274894 8.722609 10.427792 8.808651 10.547773 11.371258 8.207731 5.868008 6.038910 12.853248 13.570389 12.738376 4.373323 0.000000 10.970341 9.436733 6.450930 2.116951 2.390698 7.354010 3.858607 8.727613 9.110554 9.294682 9.682840 10.279684 9.659359 6.234998 4.922260 12.026609 2.532753 1.103872 2.176628 2.725379 3.403033 4.107463 4.587564 4.869486 9.985413 8.340792 9.878172 8.524744 10.527116 8.966322 10.605718 11.215488 7.401769 4.954877 5.146604 12.065964 12.956609 11.962010 4.359052 1.812818 0.000000 10.938727 9.244360 6.889660 3.347892 2.584790 7.413630 4.360536 8.823407 9.604781 9.164097 10.153919 10.382203 9.601618 6.466636 5.069346 11.883419 3.174436 2.737436 2.173126 1.095917 3.435135 2.185831 3.924319 3.448664 10.508636 9.069135 9.490346 8.349341 11.141876 9.520905 10.644407 11.284803 7.308131 5.327940 4.736446 11.694011 12.853978 11.935446 5.033271 3.769784 2.530465 0.000000 12.633638 11.557916 7.466181 3.473301 5.292599 9.106355 5.555473 10.232109 10.523266 10.279130 10.555968 11.027990 11.469169 7.790396 6.934950 13.891669 4.721606 2.748920 2.178266 3.440310 1.097130 3.920010 2.178697 3.441806 11.561349 9.889284 10.890047 9.276916 11.342446 9.599252 10.982130 12.101594 9.472773 7.469582 7.115843 13.930870 14.683367 14.075766 5.431073 2.450823 3.717821 4.338929 0.000000 12.403208 10.780771 8.538126 5.370208 4.954591 9.067339 6.330230 10.376199 11.329611 10.410345 11.700746 11.669856 11.126311 8.190976 6.961200 13.309150 5.370832 4.720450 3.447652 2.176088 3.918777 1.095897 3.441216 2.180044 12.277898 10.954217 10.560618 9.519293 12.734948 11.051918 11.765795 12.575543 8.971092 7.421867 6.384736 12.967253 14.249342 13.500043 6.853644 5.573202 4.817244 2.517683 5.015905 0.000000 13.914774 12.815742 9.001536 5.443249 6.771876 10.490926 7.199778 11.591105 12.109851 11.397075 12.041910 12.239397 12.767268 9.265272 8.412698 15.123986 6.403801 4.723516 3.450109 3.924368 2.178578 3.441927 1.095863 2.180284 13.182098 11.633938 11.828295 10.335209 12.900742 11.109508 12.063143 13.305117 10.803162 9.078328 8.301418 15.011204 15.913274 15.419667 7.143153 4.775214 5.532451 5.020170 2.508197 4.348053 0.000000 13.811771 12.473542 9.468019 6.169156 6.645375 10.475525 7.515206 11.656341 12.470262 11.457266 12.561494 12.534493 12.615798 9.438257 8.425514 14.860613 6.657502 5.451284 3.936922 3.444341 3.441634 2.182145 2.180656 1.096073 13.504157 12.103899 11.678279 10.445569 13.536820 11.767130 12.427899 13.524046 10.588249 9.061058 7.999960 14.573598 15.715577 15.161230 7.733192 5.948198 5.945194 4.355900 4.347676 2.512784 2.512284 0.000000 0.5773168 0.0695420 0.0677692 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= 263 263 263 263 263 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 13284 LenP2D= 40512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.10D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 265 265 265 265 265 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1144.69024368179 -1144.58345335705 0.106790324742 -1145.04720060996 -0.463747252910 -1145.07323860139 -0.026037991430 -1145.20236217634 -0.129123574953 -1145.20805227024 -0.005690093898 -1145.20878877825 -0.000736508014 -1145.20893575549 -0.000146977233 -1145.20895185733 -0.000016101842 -1145.20888954705 0.000062310276 -1145.20888963145 -0.000000084395 -1145.20889002619 -0.000000394746 -1145.20889020159 -0.000000175398 -1145.20889025085 -0.000000049258 -1145.20889025364 -0.000000002794 -1145.20889025372 -0.000000000071 -1145.20889025377 -0.000000000058 -1145.20889025 17 1.140783972504e+03 -6.680692775329e+03 2.392442775825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35127199e+00 1.13391649e-01 7.03269028e-02 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001844932 -0.018419957 -0.001568512 0.018980126 0.062790216 0.014064156 0.004599540 -0.073324280 -0.002350337 -0.006431272 -0.015242694 0.010165114 -0.005068296 0.052836830 -0.035843864 0.004235863 -0.000659076 0.001089886 -0.009869411 0.007312872 -0.015526003 0.009698217 0.019864975 0.001618826 0.000652274 -0.005266704 -0.011648058 -0.001462200 -0.007022815 0.010630567 0.008237222 -0.011726829 -0.001900997 -0.007546109 -0.006901782 0.001279461 -0.000397292 -0.055652729 -0.007220177 -0.016455073 0.074229181 0.000008949 0.010005685 0.012188089 0.012176256 -0.006510843 -0.003358493 -0.002610375 -0.006985572 -0.043635358 0.048803535 0.000937436 -0.009212538 -0.009629141 -0.004586945 -0.006466052 -0.009216750 -0.006782816 0.008951838 -0.004515758 0.001208266 -0.005301827 0.000247581 -0.000189312 0.009470803 0.001392969 0.007538583 -0.006264150 0.004422271 0.008235091 0.005069243 0.004447946 -0.000705342 -0.000215692 0.002986729 0.000141138 0.002251951 0.002435707 -0.001462790 0.001510985 0.000538479 0.000636541 0.002498778 -0.004520391 -0.002209547 -0.001770966 -0.002367275 -0.004285581 0.003327831 -0.000185337 -0.000123749 -0.001142988 0.001268176 -0.000880441 0.001462562 -0.001400411 0.000195610 -0.001565044 -0.000478520 0.001762511 -0.010366860 0.003270699 -0.002509303 -0.001541417 -0.005620815 -0.003284180 0.004940902 0.002731366 -0.005219410 0.004219275 -0.001508924 -0.000848150 0.005377098 -0.002922877 0.003666041 0.003401573 -0.002798031 0.005559292 0.004813650 -0.002952179 0.001387730 -0.000149564 0.001345311 0.000187982 -0.000532987 -0.001089361 -0.000669001 -0.005252583 -0.001209810 0.000227658 0.004734473 0.000218534 0.004055452 -0.002509405 0.001857075 0.004179309 0.002249668 0.002084308 0.074229181 0.015089439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1145.23283967308 -1145.23285351787 -0.000013844783 -1145.23285347036 0.000000047503 -1145.23285356090 -0.000000090533 -1145.23285358221 -0.000000021311 -1145.23285358509 -0.000000002880 -1145.23285358536 -0.000000000267 -1145.23285358535 0.000000000007 -1145.23285359 8 1.139782820628e+03 -6.596748674852e+03 2.351005728303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832967 -18.786830 -18.785886 -18.748531 -18.733946 -14.038424 -14.019699 -10.050606 -10.032633 -10.015974 -9.979770 -9.970023 -9.951035 -9.946413 -9.909591 -9.905916 -9.904134 -9.903754 -9.903189 -9.902832 -9.901496 -9.897585 -9.893839 -9.889418 -1.036265 -0.991547 -0.962847 -0.956157 -0.911137 -0.864056 -0.846862 -0.772637 -0.767077 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1.329996 1.372083 1.399981 1.448753 1.488645 1.509256 1.554383 1.659491 1.688717 1.717541 1.729803 1.758158 22.303569 22.375826 22.390042 22.430708 22.486152 22.527347 22.529914 22.558136 22.597779 22.602651 22.608171 22.650045 22.659300 22.663295 22.675878 22.677709 22.780128 31.493327 31.531316 41.488778 41.525864 41.535444 41.553902 41.562355 29.115697 29.117003 29.116250 29.117410 29.117838 22.044029 22.045064 15.955568 15.959387 15.957443 15.959038 15.958361 15.956772 15.958009 15.955460 15.956927 15.957195 15.956287 15.955648 15.955540 15.955942 15.954748 15.958006 15.957910 2.482752 2.399100 2.461249 2.772579 2.747955 2.080455 2.106208 1.502031 1.464553 1.588788 1.620635 1.671502 1.607683 1.392638 1.673664 1.698591 1.548200 1.800276 1.431444 1.661014 1.497277 1.337823 1.481181 1.681176 1.566238 1.108048 1.351747 1.334338 1.554945 1.240009 1.647332 1.805664 1.198925 1.343787 1.513367 1.539064 1.247436 1.313530 2.055901 1.341087 1.227043 1.867277 1.410564 1.705340 1.610652 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2.309926 2.098007 2.756920 2.420476 2.181252 1.994852 2.029060 2.004321 2.200070 2.193352 2.244501 2.393969 2.846046 2.442990 2.209143 2.194272 2.176973 2.318905 2.667737 2.809660 2.576501 2.598099 2.639494 2.553734 2.712987 2.605006 2.601116 2.685830 2.836337 2.726859 2.686853 2.704409 2.869035 2.819385 2.835201 2.906246 2.879074 2.902162 2.945989 2.817721 2.868257 2.792052 2.925401 2.877230 2.980976 2.888748 2.833500 2.929238 2.915613 2.712148 2.733794 2.593511 2.787196 2.738069 2.693833 2.716306 2.706751 2.854906 2.873985 2.638541 2.761198 2.857658 2.749602 2.967097 2.825880 2.857969 3.021269 3.340322 2.714018 2.877729 3.153473 3.143379 3.003351 3.320753 4.055658 4.944728 5.127501 5.238617 5.318858 5.211195 57.409230 57.397162 57.407588 57.406547 57.392277 57.409987 57.412355 57.406494 57.388193 57.398440 57.411731 57.409978 57.386597 57.376855 57.372586 57.394649 57.381205 80.074022 80.071739 105.848753 105.840524 105.845488 105.845700 105.843839 1.139782820628D+03 PT9158.700S 2018-02-14T07:06:13.000+01:00 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 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.250391 -0.214616 -0.238241 -0.262343 -0.270142 -0.479593 -0.345066 0.385153 -0.488481 -0.509205 -0.451134 -0.426106 0.097226 0.216987 -0.552594 -0.498163 0.310925 -0.501471 0.488510 -0.365229 -0.414840 -0.239449 -0.227758 -0.238465 0.237441 0.245213 0.230561 0.256127 0.213058 0.260520 0.222903 0.220717 0.335312 0.266055 0.255875 0.242959 0.236661 0.244663 0.332325 0.222539 0.237935 0.282831 0.238651 0.231033 0.229358 0.231749 0.00000 -14.03842 -14.01970 -10.05061 -10.03263 -10.01597 -9.97977 -9.97002 -9.95104 -9.94641 -9.90959 -9.90592 -9.90413 -9.90375 -9.90319 -9.90283 -9.90150 -9.89758 -9.89384 -9.88942 -1.03627 -0.99155 -0.96285 -0.95616 -0.91114 -0.86406 -0.84686 -0.77264 -0.76708 -0.70361 -0.69695 -0.67892 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0.35405 0.35833 0.36568 0.36636 0.37393 0.38073 0.38399 0.38809 0.39591 0.39894 0.40664 0.41019 0.41228 0.42129 0.42934 0.43221 0.44102 0.44687 0.45120 0.45642 0.46861 0.47474 0.47853 0.48849 0.49262 0.49839 0.50824 0.51293 0.52643 0.53404 0.54246 0.55413 0.56905 0.58237 0.60711 0.61144 0.61329 0.62276 0.63044 0.63731 0.65094 0.66919 0.67419 0.69647 0.72291 0.72619 0.73138 0.74781 0.76023 0.77801 0.79090 0.80082 0.80177 0.82150 0.82602 0.83727 0.84273 0.85024 0.87190 0.88935 0.89649 0.90948 0.91309 0.92437 0.93083 0.94412 0.94617 0.96470 0.98649 0.99758 1.00082 1.01694 1.02718 1.03529 1.04221 1.04993 1.06106 1.08164 1.09040 1.10606 1.11451 1.11763 1.12478 1.13493 1.15519 1.17810 1.20104 1.20474 1.21293 1.23090 1.24932 1.25998 1.27023 1.31709 1.33000 1.37208 1.39998 1.44875 1.48864 1.50926 1.55438 1.65949 1.68872 1.71754 1.72980 1.75816 22.30357 22.37583 22.39004 22.43071 22.48615 22.52735 22.52991 22.55814 22.59778 22.60265 22.60817 22.65004 22.65930 22.66329 22.67588 22.67771 22.78013 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13239 0.85928 0.95110 0.89207 0.99012 1.17798 1.25156 0.15725 0.38384 0.46157 1.13253 0.85916 0.97398 0.86322 1.28143 1.06917 1.02759 0.44298 0.22782 0.37609 1.13250 0.85921 0.96800 0.87511 1.29931 1.03042 1.05253 0.45509 0.22278 0.39677 1.13241 0.85930 0.95055 0.89308 0.97554 1.15138 1.28514 0.19343 0.35869 0.48589 1.13250 0.85922 0.96926 0.86050 1.26994 1.03350 1.08340 0.44134 0.25210 0.41318 1.15914 0.83106 0.81824 0.76353 0.95529 1.00670 1.15591 0.10788 0.18681 0.47462 1.15906 0.83126 0.82159 0.68473 0.94827 1.00412 1.18796 0.08840 0.18780 0.45075 1.17443 0.81381 0.73525 0.53446 0.76540 0.88045 0.89452 -0.06143 -0.11244 -0.00945 1.17432 0.81417 0.72699 0.65831 0.93831 0.82434 0.88829 0.21187 0.06955 0.16437 1.17432 0.81415 0.72699 0.66091 0.93535 0.87868 0.83675 0.20897 0.14062 0.11798 1.17430 0.81426 0.72639 0.62460 0.93685 0.88041 0.83980 0.23269 0.13422 0.08096 1.17431 0.81426 0.72684 0.61740 0.90963 0.86111 0.88488 0.17058 0.11213 0.13881 1.17464 0.81381 0.80422 0.28507 0.82802 0.88622 0.72057 0.08687 0.08317 0.19108 1.17452 0.81413 0.78744 0.26758 0.88441 0.85984 0.74267 0.09299 0.04925 0.15941 1.17423 0.81423 0.72753 0.67592 0.80717 0.89531 0.96428 0.08300 0.12099 0.21433 1.17437 0.81430 0.75292 0.67728 0.80692 0.83717 0.98321 0.12819 0.12245 0.19888 1.17451 0.81438 0.80075 0.13255 0.84321 0.83999 0.78890 0.05630 0.08291 0.15373 1.17440 0.81408 0.74187 0.71291 0.69625 0.97574 0.92247 0.05941 0.23865 0.14175 1.17440 0.81404 0.75932 0.36625 0.82267 0.90678 0.85653 0.08768 -0.20154 -0.05569 1.17441 0.81403 0.75523 0.56408 0.82030 0.91452 0.87094 0.19891 0.13661 0.11886 1.17441 0.81407 0.75490 0.54420 0.81672 0.91855 0.87003 0.16949 0.19434 0.13414 1.17442 0.81415 0.75585 0.52028 0.81239 0.92248 0.86867 0.13547 0.13932 0.08603 1.17442 0.81416 0.75572 0.51942 0.82284 0.91210 0.86908 0.20132 0.06110 0.09603 1.17443 0.81417 0.75664 0.53008 0.81777 0.90018 0.88078 0.18580 -0.00138 0.17609 0.51445 0.25338 0.51279 0.24423 0.51477 0.26046 0.51082 0.22721 0.51506 0.27093 0.51133 0.23590 0.51400 0.26539 0.51362 0.26353 0.48072 0.16862 0.50715 0.23574 0.50707 0.23420 0.50946 0.24346 0.51243 0.24845 0.50934 0.24286 0.47358 0.16034 0.51545 0.26675 0.50810 0.25010 0.51114 0.21438 0.51596 0.25190 0.51604 0.25803 0.51620 0.25859 0.51607 0.25664 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.257174 -0.253973 -0.291726 -0.285411 -0.314955 -0.459179 -0.363949 0.384997 -0.470537 -0.494707 -0.444467 -0.409936 0.126331 0.167758 -0.476991 -0.495701 0.312765 -0.477524 0.469577 -0.367914 -0.390849 -0.229072 -0.226190 -0.234566 0.232176 0.242976 0.224769 0.261971 0.214017 0.252776 0.220610 0.222847 0.350663 0.257113 0.258739 0.247079 0.239117 0.247803 0.366081 0.217801 0.241801 0.274482 0.232140 0.225933 0.225210 0.227286 0.00000 -2.00475443e+00 3.54392183e-02 4.79521344e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0956 0.0901 1.2188 5.2401 -101.0756 -145.0028 -137.6807 -9.8749 4.2497 5.0882 26.8441 -17.0831 -9.7610 -9.8749 4.2497 5.0882 -247.0475 23.6077 39.7287 14.3146 18.0060 56.0550 13.7051 9.0607 29.0896 11.3382 -15677.2781 -1541.6066 -1078.2821 -977.9766 96.6007 -231.9308 63.9321 -193.9898 46.0619 -3092.6098 -2967.9273 -431.5767 116.9843 -54.1681 -85.4165 0 -1145.2328536 8.933E-9 1.507E-5 19.957931,-12.7008605,-7.2570705,-7.341712,3.1595393,3.7829856 C01 [X(C17H22N2O5)] -2.0047544 0.0354392 0.4795213 @ -0.000007163 0.000000880 0.000014558 -0.000000009 -0.000022545 0.000018493 0.000003447 -0.000062811 0.000000961 0.000033355 -0.000010362 0.000010415 0.000002120 0.000015680 -0.000001169 0.000016077 -0.000009592 -0.000016828 0.000034456 -0.000022673 -0.000018437 0.000011095 -0.000005691 0.000053264 -0.000018965 0.000021259 -0.000016465 0.000026461 0.000005352 -0.000019716 0.000009420 -0.000006147 0.000002208 -0.000009315 0.000003803 0.000011901 0.000000896 0.000026533 -0.000049183 -0.000026207 0.000070594 -0.000001980 0.000004723 0.000011762 0.000023854 0.000004527 -0.000005925 -0.000002311 -0.000047005 0.000011575 -0.000009249 -0.000034277 -0.000014053 -0.000007568 -0.000000258 0.000003858 -0.000002642 -0.000001029 0.000012647 0.000023255 0.000008036 -0.000003996 -0.000009114 -0.000004160 -0.000001518 -0.000004861 0.000007840 -0.000002878 0.000006038 0.000002410 -0.000003742 0.000007944 0.000006092 -0.000005776 -0.000015543 0.000007497 0.000003854 0.000005033 -0.000009036 0.000001418 0.000006437 -0.000017193 -0.000000276 -0.000008168 -0.000000950 -0.000002006 0.000001112 -0.000003361 -0.000009987 -0.000001005 0.000000611 -0.000006924 0.000000426 0.000009466 0.000002468 0.000000399 -0.000004580 0.000004497 -0.000004837 -0.000000471 -0.000002229 -0.000000322 -0.000001014 -0.000007075 -0.000004293 -0.000001245 0.000001209 0.000001587 0.000000344 0.000000888 -0.000000472 0.000000719 0.000001827 -0.000002185 -0.000013958 0.000006283 0.000002261 -0.000003807 0.000001271 0.000007327 0.000012221 0.000004023 -0.000004819 0.000001431 -0.000002167 -0.000003800 0.000000411 -0.000002004 0.000001241 -0.000000709 0.000000745 0.000002900 -0.000000484 -0.000002388 0.000001605 0.000001543 0.000000338 0.000001746 312.19229999999976 AuxInfo=1/0/N:16,24,22,23,11,12,20,21,9,10,15,18,19,14,13,17,8,7,6,3,2,5,1,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,7.3,8.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:46OO1O1OO1NNCCCCCC3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s1s2s8;s3s6;s7s14;s1;s4s5s7;s4;s18;s19;s19;s20;s21;s22s23;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s15;s16;s16;s16;s7;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000254477 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H22N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.19229999999976 0 1 AuxInfo=1/0/N:16,24,22,23,11,12,20,21,9,10,15,18,19,14,13,17,8,7,6,3,2,5,1,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,7.3,8.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:46OO1O1OO1NNCCCCCC3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s1s2s8;s3s6;s7s14;s1;s4s5s7;s4;s18;s19;s19;s20;s21;s22s23;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s15;s16;s16;s16;s7;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22140.inp" -scrdir="/scratch/" chk=000254477-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 000254477 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000397 0.000075 0.073121 0.025454 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.196355e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1960.7272387660 284 664 284 89 89 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:16,24,22,23,11,12,20,21,9,10,15,18,19,14,13,17,8,7,6,3,2,5,1,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,7.3,8.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:46OO1O1OO1NNCCCCCC3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s1s2s8;s3s6;s7s14;s1;s4s5s7;s4;s18;s19;s19;s20;s21;s22s23;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s15;s16;s16;s16;s7;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321676 0.000000 5.345067 4.941425 0.000000 9.543585 8.327951 4.601780 0.000000 8.852770 7.170923 4.938581 2.369181 0.000000 3.636030 2.646726 2.336766 5.938907 5.284295 0.000000 7.286924 6.081711 2.667447 2.272590 2.339566 3.669365 0.000000 2.423484 2.481372 2.935553 7.179306 6.733312 1.480291 4.949687 0.000000 2.943854 3.606366 3.109770 7.481441 7.365594 2.567928 5.402920 1.584045 0.000000 2.947916 3.553366 3.208679 7.569954 7.377164 2.549042 5.453275 1.580284 2.506538 0.000000 3.701167 4.824683 3.304887 7.843815 8.108864 3.565333 5.927484 2.504533 1.551022 2.421763 0.000000 3.234254 4.590581 3.871794 8.434401 8.535804 3.727799 6.432524 2.484834 2.442822 1.545303 1.548289 0.000000 1.381775 1.257838 4.385281 8.315538 7.501867 2.379721 6.045695 1.538237 2.579445 2.557788 3.658398 3.388569 0.000000 4.890327 3.995823 1.273848 4.660357 4.361363 1.369180 2.424677 2.525812 3.156165 3.187592 3.834128 4.220915 3.713099 0.000000 6.074726 4.677151 2.456980 3.656966 2.867032 2.450884 1.455037 3.873546 4.582144 4.579978 5.364340 5.733562 4.767295 1.542138 0.000000 1.486474 2.733044 6.732774 10.741928 9.819955 4.810329 8.471763 3.799938 4.342906 4.318013 5.148376 4.624378 2.431812 6.142271 7.164085 0.000000 8.514753 7.106816 4.028457 1.409300 1.263805 4.880260 1.367962 6.236610 6.719717 6.765124 7.288724 7.791157 7.224089 3.732016 2.462358 9.624518 0.000000 10.924598 9.562964 6.092263 1.500210 2.786740 7.295111 3.646406 8.595382 8.939841 9.004079 9.341596 9.915934 9.657609 6.069839 4.911235 12.068528 2.456666 0.000000 11.542404 10.164120 6.763570 2.497196 3.451986 7.934670 4.396691 9.227172 9.744607 9.436978 10.044654 10.425689 10.276855 6.737475 5.583898 12.671935 3.272648 1.514362 0.000000 11.478056 9.926764 7.118958 3.319295 3.315621 7.928803 4.690311 9.278967 10.003742 9.482665 10.402849 10.626440 10.176463 6.877085 5.600390 12.500611 3.551950 2.545864 1.419702 0.000000 12.413360 11.203869 7.431261 3.382937 4.792410 8.860150 5.347558 10.053957 10.503880 10.099061 10.617917 10.979220 11.206568 7.603818 6.625425 13.611054 4.409207 2.546293 1.417784 2.446603 0.000000 12.280457 10.757860 8.053459 4.569966 4.584707 8.836400 5.811235 10.135349 10.964502 10.172747 11.271461 11.344766 11.009008 7.835996 6.640058 13.278060 4.808999 3.844110 2.456399 1.412284 2.822882 0.000000 13.161177 11.948850 8.333224 4.619100 5.746638 9.683287 6.356218 10.851721 11.424906 10.752026 11.472442 11.678112 11.970047 8.483459 7.527378 14.330696 5.475494 3.847032 2.458961 2.828509 1.413032 2.447869 0.000000 13.100081 11.743316 8.619453 5.107029 5.662879 9.674001 6.558610 10.891112 11.641246 10.788123 11.782059 11.853168 11.879406 8.590241 7.535515 14.174854 5.643294 4.355211 2.840849 2.451223 2.447953 1.415161 1.414371 0.000000 2.521893 3.563163 4.189437 8.448400 8.197223 3.314664 6.357364 2.211552 1.103872 3.190340 2.193865 2.934881 2.546669 4.110898 5.444634 3.745759 7.635854 9.882954 10.734918 10.964677 11.538752 11.946833 12.478015 12.670530 0.000000 3.859171 4.037904 2.754071 6.771033 6.728846 2.581192 4.794792 2.217902 1.101757 3.311882 2.221552 3.384248 3.257678 2.828902 4.104103 5.173060 6.058622 8.205856 9.130581 9.475239 9.919101 10.528903 10.932282 11.215953 1.788213 0.000000 2.855140 3.441668 4.126878 8.239085 7.844976 3.105099 6.109776 2.244164 3.415018 1.103861 3.411667 2.231885 2.610165 3.911319 5.129269 3.983153 7.352991 9.619863 9.937805 9.841489 10.620048 10.429370 11.169417 11.080338 3.897753 4.274414 0.000000 4.002209 4.213953 2.556387 6.726683 6.714005 2.556975 4.721569 2.178247 3.040094 1.103332 2.800610 2.180995 3.396557 2.724464 4.045083 5.357998 6.016344 8.152220 8.505623 8.585560 9.098939 9.237029 9.718467 9.784811 3.941063 3.573012 1.790169 0.000000 4.156315 5.576429 4.261582 8.684388 9.048826 4.566728 6.856352 3.447221 2.216783 3.411541 1.104325 2.223554 4.382821 4.845119 6.350736 5.490717 8.201172 10.178161 10.943450 11.374208 11.477195 12.270251 12.367872 12.744996 2.421992 2.779530 4.302929 3.862627 0.000000 4.638958 5.426855 2.654102 7.041444 7.569974 3.642626 5.291911 2.969761 2.179829 2.779938 1.103755 2.184560 4.362070 3.502042 4.977194 6.115083 6.635958 8.539937 9.228934 9.682964 9.718156 10.549624 10.584103 10.977052 3.061460 2.408913 3.852458 2.712255 1.794759 0.000000 4.238306 5.573226 4.259518 8.666906 8.980308 4.529189 6.814255 3.451717 3.427790 2.208253 2.223992 1.104515 4.411191 4.807683 6.284291 5.559271 8.153716 10.137917 10.543725 10.784294 10.965668 11.412116 11.585861 11.801067 3.980550 4.256069 2.722035 2.450583 2.715480 2.479721 0.000000 2.713505 4.545065 4.849542 9.428740 9.382978 4.317914 7.359851 2.899224 2.821827 2.190610 2.194323 1.105506 3.314287 5.045834 6.535829 3.940997 8.712831 10.905520 11.434135 11.583106 12.031237 12.300029 12.725167 12.854590 2.898754 3.889223 2.487695 3.086110 2.490224 3.093601 1.791050 0.000000 3.730541 2.096568 3.249173 6.233543 5.178512 1.028613 3.990070 2.127784 3.312770 3.257800 4.468324 4.528584 2.353107 2.087337 2.581860 4.646375 5.023368 7.479679 8.098690 7.942647 9.134611 8.843907 9.930729 9.799646 3.835601 3.317333 3.543591 3.369943 5.424342 4.643128 5.373397 4.968517 0.000000 6.152576 4.545072 3.192791 4.051201 2.870094 2.726559 2.122477 4.154765 4.749238 5.163507 5.776787 6.276481 4.816050 2.188341 1.108533 7.119503 2.781746 5.164137 6.008990 6.000495 7.166778 7.138295 8.145701 8.134919 5.455927 4.150068 5.703908 4.816773 6.687553 5.507083 6.957810 6.973699 2.579819 0.000000 6.202440 4.620620 3.171951 4.071856 2.896249 2.748544 2.123463 4.167731 5.179396 4.697501 5.933427 6.033199 4.869979 2.185887 1.108930 7.182508 2.798299 5.167725 5.577241 5.327756 6.648201 6.215436 7.381396 7.191628 6.010621 4.886548 5.022666 4.142924 6.980493 5.617896 6.541884 6.791638 2.631433 1.776784 0.000000 2.133145 2.717642 7.016247 10.844413 9.782910 4.977957 8.577969 4.142169 5.005639 4.493788 5.777584 5.051653 2.724643 6.324915 7.223909 1.102442 9.673266 12.122942 12.616744 12.329201 13.570074 13.020091 14.203071 13.944252 4.585335 5.828690 3.918877 5.458955 6.252572 6.667402 5.902451 4.443335 4.682958 7.225755 7.072006 0.000000 2.058535 3.795816 7.391200 11.586289 10.790283 5.658546 9.323549 4.480326 4.792388 4.783123 5.360143 4.770285 3.304201 6.941011 8.070752 1.098329 10.524916 12.950907 13.556679 13.431622 14.443205 14.194980 15.157981 15.041546 4.089189 5.704735 4.445174 5.872910 5.517799 6.401992 5.615874 3.889088 5.615555 8.073449 8.129968 1.817692 0.000000 2.132519 2.720460 7.007460 10.808274 9.766931 4.986654 8.560978 4.158533 4.564149 4.997805 5.604652 5.344407 2.728389 6.323143 7.222716 1.102401 9.651059 12.092743 12.787027 12.617559 13.798650 13.469799 14.584324 14.431092 3.851163 5.219636 4.800083 5.990351 5.906596 6.550376 6.355035 4.738237 4.694724 7.008288 7.300721 1.798899 1.817537 0.000000 7.296606 6.401962 2.173584 2.430780 3.255477 3.817940 1.026178 4.885398 5.140779 5.224718 5.429971 6.014300 6.162928 2.454346 2.124194 8.587732 2.099345 3.925592 4.666935 5.175196 5.388756 6.233991 6.414951 6.789273 6.160540 4.534082 5.992498 4.419397 6.309875 4.657908 6.289463 7.009258 4.371538 2.877649 2.863925 8.769363 9.354532 8.748874 0.000000 11.530700 10.291560 6.526287 2.051221 3.745012 7.939806 4.291711 9.168962 9.346222 9.578520 9.670332 10.360745 10.306020 6.663600 5.641030 12.725358 3.263693 1.101615 2.177767 3.442483 2.681653 4.615088 4.081317 4.872144 10.286498 8.550700 10.274893 8.722608 10.427792 8.808651 10.547772 11.371258 8.207731 5.868008 6.038911 12.853249 13.570389 12.738375 4.373322 0.000000 10.970341 9.436733 6.450929 2.116951 2.390698 7.354010 3.858607 8.727613 9.110554 9.294681 9.682840 10.279684 9.659359 6.234998 4.922259 12.026609 2.532752 1.103872 2.176629 2.725380 3.403034 4.107463 4.587564 4.869486 9.985413 8.340792 9.878172 8.524744 10.527116 8.966322 10.605718 11.215488 7.401769 4.954876 5.146605 12.065964 12.956609 11.962009 4.359052 1.812818 0.000000 10.938728 9.244360 6.889660 3.347893 2.584790 7.413630 4.360536 8.823407 9.604781 9.164097 10.153919 10.382204 9.601618 6.466637 5.069346 11.883419 3.174435 2.737436 2.173126 1.095917 3.435135 2.185830 3.924319 3.448664 10.508636 9.069135 9.490345 8.349340 11.141876 9.520905 10.644407 11.284803 7.308131 5.327939 4.736446 11.694011 12.853978 11.935446 5.033271 3.769784 2.530465 0.000000 12.633638 11.557916 7.466181 3.473302 5.292599 9.106355 5.555473 10.232109 10.523266 10.279130 10.555968 11.027990 11.469169 7.790396 6.934950 13.891669 4.721606 2.748921 2.178267 3.440311 1.097130 3.920010 2.178697 3.441806 11.561350 9.889284 10.890046 9.276916 11.342445 9.599252 10.982130 12.101594 9.472773 7.469582 7.115844 13.930870 14.683367 14.075765 5.431073 2.450823 3.717821 4.338929 0.000000 12.403208 10.780770 8.538126 5.370208 4.954591 9.067339 6.330229 10.376199 11.329611 10.410345 11.700746 11.669856 11.126311 8.190976 6.961200 13.309150 5.370832 4.720450 3.447652 2.176089 3.918777 1.095897 3.441217 2.180045 12.277899 10.954216 10.560617 9.519293 12.734947 11.051918 11.765795 12.575543 8.971092 7.421867 6.384736 12.967253 14.249341 13.500042 6.853644 5.573202 4.817244 2.517682 5.015906 0.000000 13.914775 12.815742 9.001536 5.443249 6.771876 10.490927 7.199778 11.591105 12.109852 11.397075 12.041910 12.239397 12.767269 9.265273 8.412698 15.123986 6.403801 4.723516 3.450109 3.924368 2.178578 3.441927 1.095863 2.180284 13.182098 11.633938 11.828295 10.335209 12.900742 11.109508 12.063143 13.305118 10.803163 9.078328 8.301419 15.011205 15.913274 15.419667 7.143153 4.775214 5.532452 5.020170 2.508198 4.348054 0.000000 13.811772 12.473542 9.468019 6.169156 6.645375 10.475525 7.515205 11.656341 12.470262 11.457266 12.561494 12.534493 12.615797 9.438257 8.425514 14.860613 6.657502 5.451284 3.936922 3.444342 3.441634 2.182146 2.180656 1.096073 13.504157 12.103899 11.678278 10.445568 13.536820 11.767130 12.427899 13.524046 10.588249 9.061057 7.999961 14.573598 15.715576 15.161230 7.733192 5.948198 5.945194 4.355899 4.347677 2.512784 2.512284 0.000000 C17H22N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:16,24,22,23,11,12,20,21,9,10,15,18,19,14,13,17,8,7,6,3,2,5,1,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,7.3,8.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:46OO1O1OO1NNCCCCCC3C3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s1s2s8;s3s6;s7s14;s1;s4s5s7;s4;s18;s19;s19;s20;s21;s22s23;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s15;s16;s16;s16;s7;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5773168 0.0695420 0.0677692 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= 17766 NPrTT= 90670 LenC2= 13284 LenP2D= 40512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.10D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 261 261 263 263 264 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1144.71693881562 -1144.49808862443 0.218850191187 -1145.04675214029 -0.548663515852 -1145.11800797623 -0.071255835942 -1145.22119338501 -0.103185408785 -1145.23125669595 -0.010063310933 -1145.23260766700 -0.001350971054 -1145.23279740143 -0.000189734433 -1145.23282252773 -0.000025126300 -1145.23274000792 0.000082519816 -1145.23274161999 -0.000001612071 -1145.23274115836 0.000000461625 -1145.23274228331 -0.000001124951 -1145.23274235062 -0.000000067306 -1145.23274235366 -0.000000003035 -1145.23274235384 -0.000000000180 -1145.23274235388 -0.000000000040 -1145.23274235388 -0.000000000003 -1145.23274235 18 1.139783390753e+03 -6.596749315396e+03 2.351005943523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264490 IEndB= 264490 NGot= 402653184 MDV= 402486275 LenX= 402486275 LenY= 402405178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652436 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 3.26D+02 6.57D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.01D+02 3.29D+00. 138 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 5.58D-01 6.15D-02. 138 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 3.17D-04 1.52D-03. 94 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.88D-08 1.02D-05. 8 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 3.02D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.19D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 656 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.304 -14.143 201.741 -14.558 -6.410 167.229 351.192 -28.163 418.930 -32.870 -17.605 288.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5541.900S 2018-02-14T07:29:34.000+01:00 -18.83297 -18.78683 -18.78589 -18.74852 -18.73395 -14.03843 -14.01971 -10.05061 -10.03264 -10.01597 -9.97975 -9.97002 -9.95103 -9.94641 -9.90957 -9.90590 -9.90413 -9.90374 -9.90318 -9.90282 -9.90149 -9.89757 -9.89384 -9.88942 -1.03627 -0.99155 -0.96284 -0.95616 -0.91114 -0.86406 -0.84686 -0.77262 -0.76707 -0.70361 -0.69695 -0.67892 -0.66941 -0.65137 -0.64866 -0.61469 -0.57575 -0.54751 -0.54214 -0.53664 -0.52474 -0.52012 -0.51157 -0.49420 -0.47452 -0.45370 -0.44876 -0.44620 -0.43546 -0.43448 -0.42525 -0.41998 -0.41659 -0.40965 -0.40439 -0.39168 -0.38777 -0.38442 -0.37825 -0.37411 -0.36915 -0.35922 -0.35571 -0.35045 -0.34178 -0.33795 -0.32419 -0.32019 -0.31683 -0.31203 -0.30483 -0.30199 -0.30000 -0.29831 -0.28666 -0.28409 -0.27801 -0.25332 -0.23726 -0.23226 -0.22656 -0.22159 -0.21975 -0.21272 -0.21075 -0.06953 -0.04216 -0.03602 -0.03319 0.00461 0.01573 0.04240 0.06361 0.07756 0.08359 0.08895 0.09405 0.10300 0.10811 0.10974 0.11081 0.11680 0.12321 0.12519 0.13210 0.13417 0.13682 0.14260 0.14846 0.14978 0.15589 0.15672 0.16316 0.16808 0.17037 0.17424 0.18310 0.18913 0.18961 0.19103 0.19769 0.19927 0.20044 0.20843 0.21651 0.21826 0.22704 0.22886 0.23269 0.24029 0.24243 0.25727 0.25868 0.26393 0.26844 0.27274 0.27774 0.28769 0.28890 0.29167 0.29982 0.30268 0.31164 0.31826 0.32258 0.32617 0.34176 0.34293 0.34599 0.35051 0.35402 0.35832 0.36566 0.36634 0.37392 0.38070 0.38397 0.38808 0.39593 0.39892 0.40673 0.41021 0.41230 0.42129 0.42934 0.43222 0.44103 0.44688 0.45122 0.45641 0.46860 0.47476 0.47852 0.48851 0.49263 0.49842 0.50823 0.51296 0.52646 0.53405 0.54247 0.55414 0.56904 0.58238 0.60712 0.61144 0.61329 0.62277 0.63045 0.63733 0.65091 0.66915 0.67418 0.69646 0.72291 0.72619 0.73139 0.74782 0.76023 0.77803 0.79091 0.80084 0.80180 0.82147 0.82602 0.83729 0.84273 0.85023 0.87191 0.88936 0.89651 0.90952 0.91310 0.92439 0.93083 0.94412 0.94617 0.96470 0.98651 0.99757 1.00081 1.01693 1.02717 1.03528 1.04220 1.04993 1.06107 1.08161 1.09039 1.10607 1.11453 1.11764 1.12478 1.13493 1.15518 1.17810 1.20104 1.20474 1.21292 1.23089 1.24930 1.25998 1.27021 1.31715 1.32999 1.37209 1.39996 1.44872 1.48864 1.50925 1.55439 1.65947 1.68868 1.71753 1.72979 1.75814 22.30358 22.37582 22.39004 22.43071 22.48615 22.52736 22.52992 22.55814 22.59779 22.60266 22.60818 22.65006 22.65931 22.66331 22.67589 22.67772 22.78014 31.49332 31.53131 41.48877 41.52586 41.53544 41.55390 41.56237 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.257166 -0.253926 -0.291757 -0.285358 -0.314891 -0.459368 -0.363918 0.385913 -0.470982 -0.494763 -0.444283 -0.410172 0.126114 0.167776 -0.477073 -0.495688 0.312591 -0.477608 0.469922 -0.368162 -0.390895 -0.229068 -0.226159 -0.234627 0.232214 0.243000 0.224739 0.261916 0.214001 0.252741 0.220635 0.222882 0.350680 0.257123 0.258748 0.247076 0.239116 0.247800 0.366113 0.217810 0.241819 0.274556 0.232151 0.225919 0.225199 0.227308 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N C C C C C C C C C C C C C C C C C -0.257166 -0.253926 -0.291757 -0.285358 -0.314891 -0.108688 0.002195 0.385913 0.004232 -0.008109 0.022459 0.033345 0.126114 0.167776 0.038798 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