Gaussian 09 GINC-KIMIK2025 CBGUSER 000188580 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 312.2335999999998 0 1 AuxInfo=1/0/N:25,23,22,21,19,24,18,17,15,16,14,11,9,10,20,12,13,6,4,5,8,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39OOOC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s7;s6s8;s4;s5;s6;s10s11;s12;s10s14;s12;s9;s16s17;s11;s3s13;s14;s16;s19;s20s23;s21s22;s7;s8;s15;s17;s18;s19;s21;s1;s22;s2;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21775.inp" -scrdir="/scratch/" chk=000188580.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 000188580 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 25 7 33 8 35 20 39 5 6 10 7 11 9 12 8 26 9 27 17 13 15 13 19 14 16 20 15 21 28 18 22 18 29 30 23 31 24 25 32 25 34 24 36 37 38 1.4328 0.9809 1.4375 0.9835 1.3697 0.994 1.3601 1.4375 1.4841 1.4902 1.4753 1.3835 1.4293 1.5749 1.1211 1.516 1.1194 1.4251 1.4675 1.348 1.4512 1.3793 1.4443 1.4147 1.3873 1.4735 1.3824 1.0879 1.4347 1.4293 1.3762 1.092 1.0904 1.4151 1.0884 1.4193 1.423 1.0891 1.3753 1.089 1.3852 1.0917 1.0883 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 20 5 5 6 4 4 7 4 4 9 1 1 1 5 5 8 2 2 2 7 7 9 6 6 8 4 4 13 5 5 13 6 6 14 10 10 11 12 12 15 10 10 14 12 12 18 9 9 18 16 16 17 11 11 23 3 3 13 14 14 25 16 16 25 19 19 24 20 20 23 21 21 22 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 33 35 39 6 10 10 7 11 11 9 12 12 5 8 26 8 26 26 7 9 27 9 27 27 8 17 17 13 15 15 13 19 19 14 16 16 11 20 20 15 21 21 14 28 28 18 22 22 18 29 29 17 30 30 23 31 31 13 24 24 25 32 32 25 34 34 24 36 36 23 37 37 22 38 38 111.1298 109.7471 111.7741 125.7012 112.6875 121.5949 120.8092 107.2788 131.8288 119.3864 117.5381 123.0735 112.5268 106.8885 102.8281 113.4456 111.1074 109.4371 107.9511 105.2226 108.3868 117.5358 108.3883 109.0226 119.7981 118.2333 121.9033 103.697 119.9367 136.3525 107.6604 131.0097 121.3284 120.65 117.9596 121.3903 108.6624 133.1186 118.2179 120.0191 118.1996 121.7806 120.2361 122.6874 117.0747 118.7085 118.2481 123.0432 120.2946 118.3112 121.3821 121.7036 118.1325 120.1638 118.5606 120.957 120.4822 124.0303 115.1293 120.8403 120.6208 120.9104 118.4687 120.1452 118.9388 120.916 121.6595 118.7344 119.6061 119.393 118.6769 121.93 121.3954 118.233 120.3715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 33 33 33 35 35 35 39 39 6 6 10 10 5 5 10 10 5 5 6 6 4 4 4 11 11 11 4 4 7 7 4 4 12 12 4 4 9 9 1 1 1 5 5 5 26 26 26 2 2 7 7 27 27 6 6 8 8 4 4 15 15 4 4 13 13 5 5 19 19 5 5 13 13 6 6 16 16 6 6 14 14 10 10 11 11 12 12 21 21 12 12 15 15 12 12 22 22 12 12 18 18 9 9 29 29 11 11 31 31 3 3 13 13 14 14 32 32 16 16 34 34 19 19 36 36 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 8 8 8 20 20 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 13 13 13 13 15 15 15 15 13 13 13 13 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 15 15 15 15 21 21 21 21 18 18 18 18 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 24 24 24 24 5 8 26 7 9 27 13 24 7 11 7 11 9 12 9 12 13 15 13 15 1 8 26 1 8 26 13 19 13 19 8 17 8 17 14 16 14 16 2 9 27 2 9 27 2 9 27 6 17 6 17 6 17 18 29 18 29 11 20 11 20 14 28 14 28 10 20 10 20 23 31 23 31 15 21 15 21 18 22 18 22 3 24 3 24 10 28 10 28 25 32 25 32 17 30 17 30 25 34 25 34 16 30 16 30 24 36 24 36 23 37 23 37 22 38 22 38 21 38 21 38 20 37 20 37 37.8474 -87.328 157.4702 61.5836 -172.1323 -55.6182 -0.39 179.7196 2.3928 179.4511 -176.1457 0.9126 2.9421 -176.5517 -178.641 1.8652 -1.2267 177.6345 -179.8334 -0.9722 -135.7746 -14.2621 109.5322 47.996 169.5086 -66.6971 -0.2135 179.3321 176.3954 -4.059 5.2949 -177.5885 -175.2406 1.8759 -1.6777 178.3696 178.8486 -1.1041 -95.3425 145.9607 21.8584 140.0409 21.3441 -102.7583 15.3404 -103.3564 132.5412 -137.758 45.2345 -17.6198 165.3727 106.1635 -70.844 -1.1371 177.6108 175.9154 -5.3366 1.0301 -179.3717 -177.54 2.0581 -0.1497 -179.6499 178.2472 -1.2529 -0.5529 179.7799 179.8484 0.1813 -179.6819 0.4763 -0.1888 179.9694 0.6327 -179.6664 -179.4162 0.2846 -0.3997 179.7614 179.6479 -0.1909 0.4235 -179.6921 179.9915 -0.1241 0.318 179.8456 -179.3719 0.1557 -0.1764 179.93 179.5189 -0.3747 1.0988 -178.783 -179.0706 1.0476 -0.0113 179.952 -179.8426 0.1206 -0.3257 179.5538 -179.0345 0.845 0.1446 -179.8497 179.9872 -0.0072 179.9767 -0.1182 0.0825 179.9876 -0.0207 -179.9326 179.8755 -0.0365 0.1182 -179.9716 -179.8442 0.0659 -0.0906 -179.9925 179.9037 0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 15931 NPrTT= 83188 LenC2= 13937 LenP2D= 45041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.57D-05 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00376 0.00988 0.01236 0.01297 0.01359 0.01488 0.01501 0.01568 0.01640 0.01685 0.01720 0.01732 0.01763 0.01832 0.01881 0.01908 0.01957 0.01984 0.01988 0.02008 0.02035 0.02053 0.02073 0.02090 0.02105 0.02146 0.02159 0.02177 0.02210 0.02216 0.02589 0.03720 0.04610 0.05620 0.06304 0.07666 0.08001 0.13547 0.14887 0.15892 0.15991 0.15998 0.15999 0.16000 0.16000 0.16000 0.16005 0.16017 0.16078 0.16524 0.17583 0.20852 0.22060 0.22131 0.22514 0.22593 0.23270 0.23442 0.23635 0.23776 0.24421 0.24532 0.24622 0.24826 0.24944 0.25003 0.25615 0.29468 0.30862 0.31345 0.31519 0.31661 0.33003 0.33617 0.34106 0.34469 0.34582 0.34622 0.34762 0.34774 0.34920 0.34943 0.35005 0.35017 0.35116 0.36107 0.36220 0.37696 0.37979 0.38762 0.39671 0.39749 0.40611 0.41165 0.41568 0.42350 0.43417 0.45061 0.46106 0.46946 0.47178 0.47594 0.48195 0.48737 0.48816 0.49021 0.50539 0.50738 0.51223 0.53521 RFO step: Lambda=-3.42599514D-07. 1 2 3 0.00080315 0.00000153 0.00000000 0.00000187 0.00000110 0.00000110 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.80655 1.87668 2.75875 1.87767 2.65434 1.86824 2.62260 2.71321 2.76661 2.85136 2.77482 2.66799 2.69429 2.95408 2.09470 2.88303 2.12145 2.68382 2.79291 2.62355 2.74557 2.66349 2.73746 2.71888 2.66223 2.77014 2.67013 2.07619 2.71454 2.71267 2.65942 2.06702 2.07174 2.68466 2.06690 2.68427 2.69304 2.07246 2.64911 2.07164 2.66563 2.07010 2.06712 2.06960 1.88430 1.86221 1.93708 2.19310 1.94526 2.13935 2.06390 1.87888 2.32677 2.08433 2.06832 2.13053 2.00833 1.87747 1.79057 1.93855 1.93810 1.90317 1.92045 1.92445 1.90986 2.01865 1.83159 1.85324 2.03631 2.07630 2.16419 1.83438 2.06389 2.38107 1.88243 2.28986 2.11089 2.08954 2.07495 2.11870 1.88239 2.32211 2.07864 2.09886 2.05935 2.12489 2.10618 2.14693 2.02905 2.06668 2.06501 2.15149 2.09719 2.07481 2.11116 2.12034 2.07215 2.09068 2.06634 2.10545 2.11135 2.15683 2.03139 2.09493 2.11088 2.08797 2.08433 2.10001 2.08320 2.09998 2.11946 2.08838 2.07531 2.09544 2.06788 2.11985 2.11242 2.08033 2.09043 0.83467 -1.33590 2.94147 0.81776 3.06490 -1.18606 0.17995 -2.97029 0.05547 3.04366 -2.97576 0.01242 0.13747 -2.99899 -3.12605 0.02067 -0.03933 3.02332 -3.07453 -0.01188 -2.61840 -0.48027 1.64078 0.72468 2.86281 -1.29933 0.02043 -3.12195 2.97596 -0.16642 0.14621 -3.11170 -3.00070 0.02457 -0.02289 3.11758 3.12398 -0.01874 -1.13496 2.95361 0.91803 2.93606 0.74145 -1.29413 0.79471 -1.39991 2.84770 -2.78324 0.48113 -0.59067 2.67371 1.43269 -1.58612 -0.00632 3.12786 3.00985 -0.13915 0.05053 -3.10219 -2.99012 0.14035 0.00547 -3.08552 3.03638 -0.05461 -0.04466 3.10624 3.09762 -0.03466 -3.13288 0.01928 0.00784 -3.12318 0.01724 -3.13846 -3.12320 0.00429 -0.00495 3.14029 3.13550 -0.00244 0.04009 -3.09255 -3.11362 0.03692 -0.00840 3.08588 -3.13535 -0.04107 -0.00237 -3.14065 3.12490 -0.01338 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0.00026 -0.00015 0.00036 -0.00065 -0.00014 0.00051 0.00031 0.00013 -0.00007 -0.00056 -0.00034 -0.00007 0.00014 0.00010 0.00000 0.00023 0.00014 -0.00013 -0.00007 -0.00027 -0.00021 -0.00004 -0.00011 0.00023 0.00015 -0.00006 -0.00054 0.00004 -0.00045 0.00004 0.00005 -0.00006 -0.00004 -0.00001 0.00004 -0.00007 -0.00002 0.00010 0.00008 0.00016 0.00014 0.00010 0.00004 0.00005 -0.00001 0.00014 0.00009 -0.00007 -0.00012 -0.00015 0.00001 -0.00009 0.00007 -0.00014 -0.00006 -0.00016 -0.00008 0.00007 -0.00001 0.00010 0.00001 -0.00006 -0.00023 -0.00002 -0.00018 2.80748 1.87659 2.75894 1.87763 2.65472 1.86832 2.62277 2.71320 2.76673 2.85108 2.77474 2.66807 2.69439 2.95386 2.09464 2.88287 2.12129 2.68375 2.79273 2.62347 2.74543 2.66360 2.73737 2.71888 2.66225 2.77005 2.67019 2.07612 2.71450 2.71258 2.65936 2.06701 2.07173 2.68443 2.06692 2.68400 2.69291 2.07243 2.64915 2.07162 2.66587 2.07010 2.06707 2.06959 1.88392 1.86193 1.93664 2.19323 1.94516 2.13928 2.06369 1.87885 2.32699 2.08441 2.06826 2.13050 2.00805 1.87691 1.79027 1.93869 1.93842 1.90385 1.92045 1.92439 1.90968 2.01896 1.83146 1.85327 2.03596 2.07628 2.16456 1.83441 2.06400 2.38089 1.88249 2.28988 2.11081 2.08958 2.07493 2.11867 1.88245 2.32206 2.07862 2.09892 2.05942 2.12476 2.10610 2.14668 2.02936 2.06666 2.06497 2.15155 2.09722 2.07487 2.11107 2.12038 2.07225 2.09053 2.06639 2.10534 2.11140 2.15631 2.03174 2.09510 2.11082 2.08784 2.08452 2.10007 2.08329 2.09983 2.11951 2.08849 2.07514 2.09527 2.06829 2.11961 2.11241 2.08052 2.09025 0.82962 -1.34050 2.93646 0.81883 3.06632 -1.18474 0.18358 -2.96660 0.05510 3.04324 -2.97561 0.01253 0.13751 -2.99870 -3.12659 0.02038 -0.03912 3.02315 -3.07384 -0.01156 -2.61711 -0.47982 1.64240 0.72607 2.86336 -1.29760 0.02004 -3.12190 2.97545 -0.16649 0.14635 -3.11155 -3.00082 0.02446 -0.02282 3.11751 3.12431 -0.01855 -1.13549 2.95292 0.91722 2.93619 0.74141 -1.29428 0.79388 -1.40090 2.84659 -2.78354 0.48086 -0.59078 2.67362 1.43262 -1.58616 -0.00636 3.12787 3.00977 -0.13919 0.05009 -3.10239 -2.99010 0.14060 0.00533 -3.08516 3.03573 -0.05475 -0.04415 3.10655 3.09775 -0.03473 -3.13344 0.01894 0.00777 -3.12304 0.01734 -3.13846 -3.12296 0.00443 -0.00508 3.14022 3.13523 -0.00265 0.04005 -3.09266 -3.11340 0.03707 -0.00846 3.08534 -3.13531 -0.04151 -0.00233 -3.14060 3.12484 -0.01342 0.02287 -3.12476 -3.12262 0.01293 -0.00129 3.13907 -3.13898 0.00138 -0.01729 3.13040 3.13182 -0.00367 0.01691 -3.13463 -3.13550 -0.00386 3.13659 0.00062 -0.01326 3.13395 -0.00153 -3.14007 3.13674 -0.00180 0.00339 -3.14127 -3.13695 0.00157 -0.01453 3.12128 3.13694 -0.01044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000024 0.005387 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.218414e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 25 7 33 8 35 20 39 5 6 10 7 11 9 12 8 26 9 27 17 13 15 13 19 14 16 20 15 21 28 18 22 18 29 30 23 31 24 25 32 25 34 24 36 37 38 1.4852 0.9931 1.4599 0.9936 1.4046 0.9886 1.3878 1.4358 1.464 1.5089 1.4684 1.4118 1.4258 1.5632 1.1085 1.5256 1.1226 1.4202 1.4779 1.3883 1.4529 1.4095 1.4486 1.4388 1.4088 1.4659 1.413 1.0987 1.4365 1.4355 1.4073 1.0938 1.0963 1.4207 1.0938 1.4205 1.4251 1.0967 1.4018 1.0963 1.4106 1.0954 1.0939 1.0952 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 8 20 5 5 6 4 4 7 4 4 9 1 1 1 5 5 8 2 2 2 7 7 9 6 6 8 4 4 13 5 5 13 6 6 14 10 10 11 12 12 15 10 10 14 12 12 18 9 9 18 16 16 17 11 11 23 3 3 13 14 14 25 16 16 25 19 19 24 20 20 23 21 21 22 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 33 35 39 6 10 10 7 11 11 9 12 12 5 8 26 8 26 26 7 9 27 9 27 27 8 17 17 13 15 15 13 19 19 14 16 16 11 20 20 15 21 21 14 28 28 18 22 22 18 29 29 17 30 30 23 31 31 13 24 24 25 32 32 25 34 34 24 36 36 23 37 37 22 38 38 107.9623 106.6967 110.9865 125.6556 111.4551 122.576 118.2526 107.652 133.3141 119.4231 118.5058 122.0704 115.0687 107.5711 102.5918 111.0705 111.045 109.0436 110.0335 110.2629 109.4271 115.6602 104.9422 106.1828 116.6719 118.9631 123.9992 105.1022 118.2521 136.4251 107.8555 131.1991 120.9454 119.722 118.8856 121.3923 107.853 133.0468 119.0974 120.2556 117.9918 121.7474 120.675 123.01 116.256 118.4118 118.3163 123.2716 120.1603 118.8777 120.9606 121.4864 118.7255 119.7872 118.3925 120.6332 120.9714 123.5772 116.3903 120.0307 120.9445 119.6321 119.4231 120.3215 119.3586 120.3199 121.4361 119.6552 118.9062 120.0596 118.4809 121.4587 121.033 119.1939 119.7729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 33 33 33 35 35 35 39 39 6 6 10 10 5 5 10 10 5 5 6 6 4 4 4 11 11 11 4 4 7 7 4 4 12 12 4 4 9 9 1 1 1 5 5 5 26 26 26 2 2 7 7 27 27 6 6 8 8 4 4 15 15 4 4 13 13 5 5 19 19 5 5 13 13 6 6 16 16 6 6 14 14 10 10 11 11 12 12 21 21 12 12 15 15 12 12 22 22 12 12 18 18 9 9 29 29 11 11 31 31 3 3 13 13 14 14 32 32 16 16 34 34 19 19 36 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 8 8 8 20 20 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 13 13 13 13 15 15 15 15 13 13 13 13 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 15 15 15 15 21 21 21 21 18 18 18 18 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 24 24 24 5 8 26 7 9 27 13 24 7 11 7 11 9 12 9 12 13 15 13 15 1 8 26 1 8 26 13 19 13 19 8 17 8 17 14 16 14 16 2 9 27 2 9 27 2 9 27 6 17 6 17 6 17 18 29 18 29 11 20 11 20 14 28 14 28 10 20 10 20 23 31 23 31 15 21 15 21 18 22 18 22 3 24 3 24 10 28 10 28 25 32 25 32 17 30 17 30 25 34 25 34 16 30 16 30 24 36 24 36 23 37 23 37 22 38 22 38 21 38 21 38 20 37 20 47.823 -76.5415 168.5338 46.8544 175.6059 -67.9562 10.3103 -170.1853 3.1784 174.3888 -170.4987 0.7116 7.8767 -171.8293 -179.1097 1.1843 -2.2536 173.2233 -176.1578 -0.6809 -150.0232 -27.5173 94.0096 41.5211 164.027 -74.4461 1.1707 -178.8743 170.5099 -9.5351 8.3773 -178.2871 -171.9276 1.408 -1.3116 178.6239 178.9906 -1.0739 -65.0284 169.2293 52.5995 168.2241 42.4818 -74.148 45.5335 -80.2088 163.1614 -159.4681 27.567 -33.843 153.1921 82.0871 -90.8778 -0.3623 179.213 172.4518 -7.973 2.895 -177.7426 -171.3211 8.0413 0.3134 -176.7872 173.9719 -3.1287 -2.5588 177.9744 177.4806 -1.9862 -179.5007 1.1048 0.4493 -178.9451 0.9878 -179.8203 -178.946 0.2459 -0.2836 179.9256 179.6507 -0.1401 2.2971 -177.1902 -178.3974 2.1153 -0.4813 176.8079 -179.6422 -2.3531 -0.1358 -179.946 179.0435 -0.7667 1.3112 -179.0379 -178.9091 0.7418 -0.0796 179.8509 -179.8595 0.0709 -0.9964 179.3564 179.4374 -0.2099 0.9606 -179.6066 -179.6471 -0.2143 179.7223 0.0349 -0.7546 179.558 -0.0798 -179.9094 179.7308 -0.0988 0.1906 -179.9809 -179.7393 0.0893 -0.8288 178.8491 179.7342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2335999999998 AuxInfo=1/0/N:25,23,22,21,19,24,18,17,15,16,14,11,9,10,20,12,13,6,4,5,8,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39OOOC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s7;s6s8;s4;s5;s6;s10s11;s12;s10s14;s12;s9;s16s17;s11;s3s13;s14;s16;s19;s20s23;s21s22;s7;s8;s15;s17;s18;s19;s21;s1;s22;s2;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.166072 0.000000 6.841140 8.350164 0.000000 3.579973 4.006656 4.519551 0.000000 2.430965 3.663604 4.795976 1.360102 0.000000 4.152240 3.534388 5.707747 1.437505 2.489616 0.000000 1.432772 2.437655 6.264060 2.479284 1.490217 2.964808 0.000000 2.417506 1.437451 7.224903 2.845386 2.562965 2.509341 1.574933 0.000000 3.740066 2.347116 6.933470 2.435592 2.912416 1.383459 2.643166 1.516016 0.000000 4.725682 5.471414 3.157481 1.484095 2.368443 2.550368 3.778551 4.325864 3.804277 0.000000 3.186136 5.045336 3.727220 2.284368 1.475291 3.686545 2.707327 4.004296 4.347299 2.371150 0.000000 5.562256 4.737139 5.825913 2.451371 3.739591 1.429309 4.386439 3.848852 2.472865 2.876159 4.695233 0.000000 4.490885 5.958263 2.434613 2.321062 2.362528 3.701881 3.830761 4.837241 4.741447 1.467454 1.451216 4.296464 0.000000 6.327754 5.983700 4.859046 2.830647 4.182187 2.496756 5.195964 5.000542 3.781280 2.447174 4.719786 1.444318 3.893354 0.000000 5.939817 6.269055 3.396947 2.452822 3.613630 2.910540 4.918664 5.170452 4.292341 1.347992 3.710011 2.527180 2.614045 1.473489 0.000000 6.429825 4.987858 7.195509 3.738018 4.920550 2.437316 5.273514 4.362833 2.849104 4.290819 6.018509 1.414733 5.705829 2.493214 3.832041 0.000000 4.957759 2.833462 8.118027 3.731192 4.334524 2.410423 3.958154 2.571516 1.425081 4.960686 5.758948 2.838478 6.051243 4.282559 5.163809 2.455131 0.000000 6.142797 4.164147 8.220458 4.211135 5.129525 2.774047 5.065781 3.827366 2.429719 5.140666 6.437793 2.451495 6.433493 3.790016 4.977358 1.434707 1.376228 0.000000 3.386027 5.770853 4.190941 3.636715 2.597951 5.001246 3.375766 4.871593 5.499445 3.681813 1.379276 6.067307 2.467771 6.079288 4.988467 7.372997 6.923056 7.712519 0.000000 5.569898 7.290517 1.369680 3.698829 3.665232 5.048455 5.079560 6.189942 6.126291 2.619339 2.436068 5.490390 1.387286 4.831772 3.392262 6.903745 7.422148 7.737817 2.824655 0.000000 7.687094 7.138549 5.601261 4.212579 5.564324 3.738994 6.550437 6.235291 4.898213 3.710914 6.046954 2.425733 5.094095 1.382426 2.495577 2.834487 5.098897 4.268307 7.386899 5.848658 0.000000 7.812746 6.387919 7.695486 4.892231 6.166027 3.739401 6.653326 5.790840 4.277988 5.120134 7.121799 2.440978 6.585143 2.843620 4.316977 1.429287 3.773514 2.517443 8.497927 7.641413 2.440373 0.000000 4.760287 7.162591 3.629585 4.636301 3.833404 6.064141 4.771243 6.236726 6.738229 4.254517 2.402293 6.952698 2.810352 6.697359 5.410181 8.325328 8.155311 8.828837 1.415057 2.421327 7.899655 9.324786 0.000000 5.691556 7.827440 2.354026 4.678587 4.256548 6.100998 5.476584 6.801455 7.015280 3.868358 2.801696 6.731060 2.440835 6.196207 4.782981 8.142934 8.384612 8.856819 2.445133 1.419282 7.256451 8.970829 1.385171 0.000000 8.336015 7.304203 7.013027 5.065223 6.415686 4.219136 7.173182 6.561283 5.091154 4.884274 7.122711 2.790139 6.326208 2.437178 3.801196 2.430811 4.885793 3.760969 8.493077 7.191042 1.422956 1.375350 9.132635 8.583188 0.000000 2.005756 2.432355 6.662700 3.160153 2.163558 3.631200 1.121128 2.216414 3.255454 4.355960 3.110408 4.996919 4.290727 5.792190 5.494002 5.832812 4.443679 5.566979 3.551628 5.449982 7.124290 7.198692 4.919188 5.721670 7.732867 0.000000 2.408400 2.081922 7.708179 3.477266 3.161372 3.140879 2.201300 1.119391 2.158147 4.892207 4.499295 4.389529 5.356111 5.537052 5.721607 4.811506 2.946409 4.192355 5.269600 6.668931 6.733388 6.206521 6.621508 7.228496 7.012113 3.009965 0.000000 6.848153 7.338196 2.901629 3.465411 4.507937 3.996633 5.888751 6.237518 5.379188 2.141151 4.320790 3.488223 2.999013 2.194055 1.087888 4.683134 6.214436 5.928135 5.466193 3.333691 2.704618 4.916895 5.621912 4.749115 4.123202 6.428450 6.769699 0.000000 5.123375 2.575463 9.072612 4.598923 4.976407 3.390926 4.290589 2.765376 2.167844 5.922436 6.444296 3.930174 6.908118 5.374085 6.220744 3.452336 1.092043 2.156805 7.498645 8.292909 6.170502 4.671019 8.803029 9.162006 5.869443 4.667845 2.974008 7.281985 0.000000 7.077215 4.847271 9.245988 5.301241 6.200577 3.864363 6.045277 4.711264 3.421776 6.200362 7.524133 3.429122 7.514366 4.661167 5.945446 2.173192 2.142703 1.090439 8.789852 8.807390 4.901941 2.738513 9.917037 9.941659 4.105227 6.497321 4.991372 6.842934 2.492878 0.000000 2.870673 5.478956 5.278731 4.168519 2.912776 5.402294 3.188611 4.739957 5.639569 4.521743 2.152067 6.614347 3.460894 6.823153 5.861980 7.831909 7.040397 7.983904 1.088387 3.913009 8.171758 9.052663 2.179335 3.426421 9.186721 3.216557 5.068578 6.436066 7.470254 9.031866 0.000000 8.411933 8.099119 5.319970 4.879723 6.187807 4.644108 7.311604 7.150562 5.881592 4.075189 6.443864 3.429253 5.307190 2.155031 2.736508 3.922860 6.168892 5.357057 7.720207 5.818854 1.089119 3.407493 8.048100 7.236524 2.165287 7.871986 7.648678 2.491161 7.246367 5.968867 8.595142 0.000000 0.980892 3.850626 6.519569 3.544113 2.509924 4.197815 2.007044 2.831030 3.956162 4.544340 3.086152 5.531580 4.273417 6.190257 5.736263 6.456104 5.190461 6.281513 3.306662 5.290576 7.530572 7.788045 4.577514 5.426929 8.232976 2.832339 2.569056 6.594247 5.448997 7.235981 2.944665 8.205798 0.000000 8.567534 6.858293 8.782772 5.859077 7.084194 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6.482496 3.453613 5.355625 2.175220 2.742299 3.957803 6.214845 5.393456 7.782557 5.867768 1.096699 3.444965 8.108365 7.280497 2.183853 7.637619 7.362764 2.470650 7.293909 6.022457 8.654602 0.000000 0.993098 3.440477 6.813527 3.773144 2.633457 4.428103 2.025251 2.753331 4.090604 4.796681 3.235483 5.813355 4.500986 6.512965 6.062142 6.739605 5.309932 6.497675 3.388808 5.535619 7.902620 8.108627 4.700945 5.620841 8.600028 2.863441 2.452918 6.957035 5.497345 7.439616 2.916666 8.580951 0.000000 8.767057 7.047404 8.859307 5.905880 7.149213 4.653620 7.422817 6.464895 4.954650 6.253504 8.180820 3.462491 7.722488 3.970602 5.436330 2.192136 4.172391 2.771908 9.574194 8.810890 3.454506 1.096263 10.448777 10.122631 2.172233 7.647074 6.776435 6.008400 4.889504 2.553176 10.069379 4.347476 8.894969 0.000000 2.437066 0.993618 8.816328 4.650812 3.980611 4.437285 2.520577 1.987964 3.292444 6.075639 5.215455 5.734388 6.340328 6.920364 7.044639 6.093305 3.873239 5.275714 5.703004 7.630530 8.167989 7.519169 7.123055 7.969963 8.422324 2.647099 2.399862 8.106804 3.517584 5.940241 5.201604 9.089713 3.003576 8.019947 0.000000 5.341222 7.991394 4.564351 5.718365 4.781107 7.124770 5.579732 7.033572 7.722720 5.378212 3.425831 8.075582 3.927364 7.844781 6.566494 9.455999 9.136836 9.898880 2.181351 3.438031 9.070356 10.482160 1.095449 2.164173 10.305568 5.767096 7.106465 6.758871 9.724167 10.984897 2.525565 9.181619 5.227730 11.520628 7.707447 0.000000 6.841363 9.086414 2.583514 5.741300 5.364374 7.144210 6.622082 7.875648 8.127301 4.797997 3.920633 7.698030 3.429973 7.030395 5.583679 9.134902 9.480321 9.915462 3.465985 2.167062 8.005202 9.879071 2.190175 1.093871 9.378724 6.906266 7.928179 5.377599 10.282026 11.001146 4.373342 7.834024 6.638669 10.969796 9.049771 2.511134 0.000000 9.650996 8.585238 7.756711 6.168627 7.545288 5.347110 8.266901 7.676017 6.207580 5.912909 8.193373 3.921380 7.327325 3.451623 4.693050 3.453390 5.922101 4.687728 9.577737 8.094695 2.180112 2.165488 10.145735 9.497764 1.095186 8.536977 7.933622 4.806319 6.858004 4.866135 10.300738 2.498050 9.685327 2.499104 9.488070 11.236337 10.159799 0.000000 7.126086 8.381670 0.988630 4.230635 4.788099 5.254289 6.292504 6.985228 6.581953 2.787255 3.990894 5.199693 2.557037 4.107233 2.701939 6.545276 7.672947 7.653241 4.748034 1.986205 4.761756 6.941489 4.428197 3.240080 6.181747 6.724090 7.040548 2.079619 8.677030 8.656700 5.829288 4.415015 6.907613 8.029030 8.721399 5.372245 3.548218 6.835334 0.000000 0.3261631 0.2008108 0.1250436 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= 272 272 272 272 272 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15931 NPrTT= 83188 LenC2= 13900 LenP2D= 44788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 9.34D-05 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 272 272 272 272 272 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1070.71123807941 -1070.82659802045 -0.115359941047 -1070.99592553491 -0.169327514459 -1071.01305037807 -0.017124843158 -1071.02699758479 -0.013947206721 -1071.03181881832 -0.004821233528 -1071.03196476790 -0.000145949576 -1071.03203226402 -0.000067496123 -1071.03203945950 -0.000007195474 -1071.03199923182 0.000040227680 -1071.03199931578 -0.000000083965 -1071.03199963427 -0.000000318487 -1071.03199980082 -0.000000166548 -1071.03199983226 -0.000000031445 -1071.03199983623 -0.000000003968 -1071.03199983632 -0.000000000090 -1071.03199983642 -0.000000000103 -1071.03199983635 0.000000000070 -1071.03199984 18 1.066878455637e+03 -6.597557404481e+03 2.408977513088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.46398879e-01 -3.47236892e-01 5.78396821e-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 37 38 39 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021936766 0.025049479 0.010296658 0.013182403 0.017130182 -0.014025332 0.009824388 -0.027663116 0.000682783 0.016726716 -0.021138979 0.002184885 -0.016112324 -0.001770255 0.000109108 -0.012095371 -0.018364436 -0.000303617 0.008231182 -0.005494479 -0.006004739 -0.000119418 -0.006824240 -0.005391038 0.009157272 0.008297013 0.001541090 -0.018796818 0.038303252 0.000154596 0.021406872 -0.004252705 -0.001387133 -0.010361168 0.003888762 -0.000035983 0.002280615 0.010604830 -0.000303692 -0.018981215 0.011468975 0.000082701 0.025709701 -0.016182956 0.000349227 0.010458911 0.001564069 0.000025807 -0.012977442 0.017284157 0.001861720 0.013470468 -0.014683657 -0.000779156 -0.014113629 0.010265617 -0.000370458 -0.012460332 0.005404690 -0.000064367 0.013544420 -0.013287242 -0.000225423 0.007967069 0.015138523 -0.000402154 -0.009562364 0.013834205 -0.000676590 0.002081200 -0.009381948 0.000319109 -0.003822310 -0.019226880 0.000246640 0.007113155 -0.004961147 0.005083270 -0.004861304 -0.005104962 -0.000180102 0.000489553 -0.007831683 -0.000257817 0.001197812 0.001063059 0.000024839 0.004066791 0.000657335 -0.000204184 -0.000550430 0.003612635 -0.000050303 -0.003076638 -0.004060500 0.000079320 0.000079306 -0.004368488 0.006234795 0.004987430 0.000137210 -0.000165092 -0.003882399 0.005367508 0.001321031 -0.002969425 0.000025827 -0.000002499 -0.002198034 -0.002707943 0.000154083 0.002870876 -0.002142070 -0.000068408 -0.005968755 0.000350354 0.000146426 0.038303252 0.010080408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1071.04877205349 -1071.04879628198 -0.000024228489 -1071.04879470274 0.000001579246 -1071.04879646134 -0.000001758602 -1071.04883741596 -0.000040954625 -1071.04883678582 0.000000630146 -1071.04883735293 -0.000000567114 -1071.04883794052 -0.000000587593 -1071.04883799751 -0.000000056990 -1071.04883799795 -0.000000000440 -1071.04883799811 -0.000000000161 -1071.04883799810 0.000000000018 -1071.04883799813 -0.000000000034 -1071.04883800 13 1.065843788560e+03 -6.558825507913e+03 2.390083164054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 -18.800720 -18.778688 -18.765145 -9.975582 -9.970043 -9.969349 -9.935557 -9.934889 -9.932570 -9.929165 -9.927782 -9.925440 -9.924547 -9.923159 -9.923067 -9.921562 -9.920909 -9.918390 -9.918228 -9.917398 -9.914538 -9.913887 -9.912212 -9.906548 -9.904851 -0.978262 -0.952033 -0.929100 -0.832619 -0.805503 -0.774778 -0.763367 -0.733406 -0.721704 -0.694979 -0.684011 -0.670585 -0.662808 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0.51497 0.23913 0.47927 0.15400 0.51556 0.25514 0.51068 0.23872 0.51562 0.25438 0.48480 0.15482 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 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.431443 -0.443800 -0.423740 -0.352703 -0.032645 0.094868 -0.240454 -0.233674 0.279196 0.394632 0.368914 0.016703 -0.087111 0.562541 -0.722710 0.482248 -0.409997 -0.476135 -0.536416 0.176826 -0.511579 -0.449646 -0.193483 -0.373304 -0.238429 0.279027 0.203470 0.225025 0.278979 0.239920 0.285267 0.246897 0.339844 0.245904 0.366733 0.229300 0.250603 0.229999 0.360374 0.00000 7.05423161e-01 -5.62719028e-01 6.20817356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7930 -1.4303 1.5780 2.7840 -132.1190 -135.7013 -147.1402 -11.3367 -1.8694 4.4166 6.2012 2.6189 -8.8200 -11.3367 -1.8694 4.4166 45.7043 -60.8533 6.4614 25.7657 -0.8722 -5.8363 -9.9436 11.9177 25.0450 -0.0083 -5944.7394 -3775.0080 -197.3981 -127.5041 55.1260 -148.4685 67.0129 76.4063 22.6614 -1841.9824 -1276.5697 -692.5812 26.4116 2.4397 2.3884 0 -1071.048838 4.692E-9 5.786E-5 4.6104079,1.9470635,-6.5574714,-8.4285366,-1.3898296,3.283649 C01 [X(C22H14O3)] 0.7054232 -0.562719 0.6208174 @ -0.000056143 0.000215549 0.000175271 -0.000001800 0.000001359 0.000003957 0.000015363 -0.000074552 -0.000006776 0.000049067 0.000071303 0.000000344 -0.000083199 0.000084499 -0.000009841 -0.000035107 0.000020308 0.000014051 0.000223811 -0.000265949 -0.000153865 -0.000065824 -0.000031472 0.000017847 0.000064032 0.000094066 0.000014614 0.000012835 -0.000100506 0.000047080 0.000017339 -0.000039910 0.000055977 0.000003872 -0.000056909 -0.000003592 0.000062248 -0.000017316 -0.000059257 0.000032951 0.000031922 -0.000010353 -0.000032130 0.000015531 0.000019714 0.000004099 -0.000006032 -0.000003297 0.000030268 -0.000057804 -0.000019899 -0.000035894 0.000021201 0.000001542 -0.000043910 -0.000040244 0.000018035 -0.000096400 0.000137340 -0.000054026 0.000004520 -0.000011782 -0.000006875 -0.000016884 0.000010347 -0.000000959 0.000037293 0.000091863 -0.000001061 0.000047375 -0.000119999 0.000027956 -0.000021531 -0.000000858 0.000002213 -0.000069220 0.000005698 0.000012046 -0.000005607 -0.000001366 -0.000026724 -0.000014599 0.000023695 -0.000002420 0.000000845 -0.000002962 -0.000001313 -0.000004114 0.000007124 -0.000003697 0.000002578 0.000004518 -0.000003941 -0.000003997 0.000011712 -0.000002444 -0.000041148 -0.000035687 -0.000064095 -0.000004241 -0.000009516 -0.000003486 0.000007048 -0.000018002 -0.000000111 -0.000001500 -0.000008798 0.000002097 -0.000007492 0.000031986 0.000002816 0.000008886 0.000010984 -0.000001862 0.000016306 0.000008660 0.000024333 312.2335999999998 AuxInfo=1/0/N:25,23,22,21,19,24,18,17,15,16,14,11,9,10,20,12,13,6,4,5,8,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39OOOC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s7;s6s8;s4;s5;s6;s10s11;s12;s10s14;s12;s9;s16s17;s11;s3s13;s14;s16;s19;s20s23;s21s22;s7;s8;s15;s17;s18;s19;s21;s1;s22;s2;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000188580 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C22H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:25,23,22,21,19,24,18,17,15,16,14,11,9,10,20,12,13,6,4,5,8,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39OOOC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s7;s6s8;s4;s5;s6;s10s11;s12;s10s14;s12;s9;s16s17;s11;s3s13;s14;s16;s19;s20s23;s21s22;s7;s8;s15;s17;s18;s19;s21;s1;s22;s2;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8157.inp" -scrdir="/scratch/" chk=000188580-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000188580 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000249 0.000058 0.012540 0.002015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.164598e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2031.8497462404 278 656 278 85 85 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 39 39 39 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 0 312.2335999999998 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3.967508 4.373618 2.368928 0.000000 5.732444 4.921338 5.874953 2.459296 3.767642 1.425758 4.357131 3.837107 2.482671 2.904647 4.723327 0.000000 4.615335 6.128600 2.479201 2.335634 2.361201 3.717595 3.848232 4.796270 4.775048 1.477942 1.452890 4.336644 0.000000 6.511508 6.186172 4.899356 2.829334 4.204361 2.485803 5.173541 4.976953 3.794281 2.480486 4.746529 1.448604 3.932721 0.000000 6.124539 6.471114 3.445338 2.448478 3.634801 2.894305 4.913432 5.133083 4.304898 1.388323 3.744978 2.527289 2.661728 1.465895 0.000000 6.608262 5.164089 7.266463 3.772334 4.971596 2.466715 5.254679 4.387641 2.871194 4.343342 6.067937 1.438767 5.769242 2.517897 3.852966 0.000000 5.050079 2.895834 8.178129 3.752600 4.360774 2.439722 3.913269 2.601495 1.420218 4.982805 5.780000 2.856959 6.086557 4.305149 5.179964 2.481058 0.000000 6.290231 4.296575 8.290293 4.246536 5.178501 2.811024 5.042863 3.874841 2.450689 5.183039 6.481396 2.469865 6.489541 3.811306 4.996120 1.436471 1.407304 0.000000 3.428664 5.886789 4.265396 3.690104 2.620894 5.045895 3.436719 4.868877 5.552286 3.709316 1.409457 6.122550 2.490681 6.133044 5.051813 7.447840 6.966854 7.780600 0.000000 5.710895 7.485453 1.404613 3.731509 3.688688 5.080693 5.129333 6.171118 6.180441 2.647923 2.467044 5.544005 1.408793 4.880586 3.448956 6.980781 7.477469 7.810277 2.863150 0.000000 7.906355 7.370592 5.656460 4.241883 5.616268 3.758233 6.552645 6.244898 4.935270 3.775127 6.102512 2.452813 5.161620 1.412972 2.514963 2.861295 5.142640 4.296783 7.467778 5.920612 0.000000 8.006949 6.579074 7.765367 4.926947 6.219402 3.767986 6.637702 5.820091 4.306146 5.180797 7.174712 2.467791 6.653509 2.874374 4.340110 1.435483 3.810064 2.527163 8.575653 7.720905 2.460874 0.000000 4.822563 7.295946 3.703496 4.684174 3.854849 6.105544 4.832738 6.231631 6.792425 4.284392 2.430868 7.008365 2.832119 6.751597 5.475730 8.401489 8.202510 8.898379 1.420659 2.452502 7.979701 9.403719 0.000000 5.797304 7.993604 2.400895 4.710978 4.273743 6.130099 5.531538 6.784706 7.064356 3.888420 2.826868 6.777450 2.450587 6.238444 4.834632 8.211811 8.430819 8.921249 2.469490 1.420457 7.322302 9.041639 1.410593 0.000000 8.556630 7.533466 7.071199 5.102885 6.474898 4.251945 7.173941 6.592779 5.136016 4.949860 7.180925 2.826236 6.396169 2.469458 3.821521 2.461227 4.941736 3.795479 8.575937 7.266026 1.425096 1.401847 9.213723 8.651091 0.000000 2.037689 2.616556 6.708693 3.052045 2.169472 3.408382 1.108466 2.191615 3.030521 4.235355 3.179883 4.728190 4.285573 5.549413 5.325182 5.544287 4.171978 5.280385 3.732112 5.506936 6.883308 6.900798 5.087979 5.838101 7.461594 0.000000 2.571077 2.117002 7.283420 3.111391 2.839260 2.914035 2.146850 1.122620 2.131319 4.465672 4.147163 4.175904 4.942420 5.237900 5.340794 4.742629 3.085219 4.276779 5.002653 6.263934 6.491435 6.130958 6.321269 6.859654 6.864575 3.058330 0.000000 7.052035 7.555925 2.957739 3.473647 4.540159 3.989779 5.898074 6.212219 5.401176 2.190084 4.369663 3.491523 3.059604 2.186523 1.098674 4.701160 6.237134 5.947107 5.542075 3.401702 2.704429 4.931197 5.701257 4.813439 4.124976 6.276257 6.393697 0.000000 5.182400 2.562897 9.136311 4.626577 5.007156 3.426005 4.256107 2.822499 2.171156 5.945514 6.468195 3.950704 6.944873 5.398728 6.240213 3.475362 1.093819 2.181917 7.543598 8.350560 6.214870 4.705029 8.851685 9.211042 5.924983 4.439812 3.275435 7.308225 0.000000 7.213785 4.954943 9.325922 5.342671 6.252324 3.907279 6.019805 4.766463 3.443037 6.253021 7.571270 3.459799 7.578049 4.697349 5.975942 2.186121 2.171481 1.096316 8.859232 8.888239 4.943528 2.761272 9.989513 10.012211 4.154237 6.202153 5.141134 6.872767 2.514685 0.000000 2.851032 5.553421 5.358871 4.224103 2.938582 5.447602 3.258039 4.750191 5.689093 4.547138 2.180340 6.664580 3.485479 6.872604 5.921858 7.899594 7.076655 8.045072 1.093753 3.956902 8.248180 9.122748 2.194043 3.461137 9.264558 3.464798 4.893922 6.509019 7.507883 9.091549 0.000000 8.624041 8.333543 5.348998 4.894079 6.223690 4.654358 7.306895 7.147943 5.915386 4.123321 6.482496 3.453613 5.355624 2.175220 2.742299 3.957802 6.214845 5.393456 7.782557 5.867768 1.096699 3.444965 8.108365 7.280496 2.183853 7.637619 7.362764 2.470650 7.293909 6.022457 8.654601 0.000000 0.993098 3.440477 6.813528 3.773144 2.633457 4.428103 2.025252 2.753331 4.090605 4.796681 3.235484 5.813355 4.500986 6.512965 6.062142 6.739605 5.309933 6.497675 3.388808 5.535619 7.902621 8.108627 4.700946 5.620841 8.600028 2.863441 2.452918 6.957035 5.497345 7.439617 2.916667 8.580951 0.000000 8.767056 7.047403 8.859307 5.905879 7.149212 4.653619 7.422817 6.464894 4.954648 6.253503 8.180820 3.462490 7.722487 3.970601 5.436330 2.192135 4.172390 2.771908 9.574193 8.810890 3.454506 1.096262 10.448777 10.122630 2.172233 7.647074 6.776434 6.008400 4.889503 2.553175 10.069378 4.347476 8.894969 0.000000 2.437066 0.993619 8.816328 4.650812 3.980610 4.437285 2.520576 1.987965 3.292445 6.075639 5.215455 5.734389 6.340328 6.920364 7.044639 6.093306 3.873239 5.275714 5.703004 7.630531 8.167989 7.519169 7.123055 7.969963 8.422324 2.647099 2.399862 8.106805 3.517584 5.940242 5.201604 9.089713 3.003575 8.019947 0.000000 5.341222 7.991393 4.564351 5.718365 4.781107 7.124770 5.579732 7.033572 7.722720 5.378212 3.425830 8.075582 3.927364 7.844781 6.566493 9.455999 9.136837 9.898880 2.181351 3.438032 9.070356 10.482160 1.095449 2.164173 10.305568 5.767096 7.106465 6.758871 9.724167 10.984898 2.525564 9.181618 5.227730 11.520627 7.707447 0.000000 6.841363 9.086413 2.583513 5.741300 5.364374 7.144210 6.622082 7.875647 8.127301 4.797998 3.920632 7.698030 3.429973 7.030395 5.583679 9.134901 9.480321 9.915462 3.465985 2.167062 8.005202 9.879071 2.190174 1.093871 9.378724 6.906265 7.928179 5.377599 10.282025 11.001146 4.373342 7.834024 6.638668 10.969796 9.049770 2.511134 0.000000 9.650996 8.585238 7.756711 6.168627 7.545288 5.347110 8.266901 7.676017 6.207580 5.912908 8.193374 3.921380 7.327325 3.451623 4.693050 3.453390 5.922102 4.687729 9.577737 8.094695 2.180112 2.165489 10.145734 9.497764 1.095186 8.536978 7.933623 4.806319 6.858005 4.866135 10.300738 2.498051 9.685327 2.499104 9.488070 11.236337 10.159799 0.000000 7.126085 8.381670 0.988630 4.230635 4.788099 5.254289 6.292504 6.985227 6.581952 2.787254 3.990894 5.199693 2.557037 4.107232 2.701939 6.545275 7.672947 7.653241 4.748034 1.986204 4.761756 6.941488 4.428196 3.240079 6.181747 6.724089 7.040548 2.079619 8.677029 8.656700 5.829288 4.415015 6.907612 8.029030 8.721399 5.372245 3.548218 6.835334 0.000000 C22H14O3 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 0 312.2335999999998 AuxInfo=1/0/N:25,23,22,21,19,24,18,17,15,16,14,11,9,10,20,12,13,6,4,5,8,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39OOOC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s7;s6s8;s4;s5;s6;s10s11;s12;s10s14;s12;s9;s16s17;s11;s3s13;s14;s16;s19;s20s23;s21s22;s7;s8;s15;s17;s18;s19;s21;s1;s22;s2;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3261632 0.2008109 0.1250436 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= 15931 NPrTT= 83188 LenC2= 13900 LenP2D= 44788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 9.34D-05 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 272 272 272 272 272 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1070.75321374524 -1070.85880717349 -0.105593428246 -1071.00649011765 -0.147682944164 -1071.02459761125 -0.018107493601 -1071.04130265390 -0.016705042655 -1071.04762156355 -0.006318909646 -1071.04870149184 -0.001079928294 -1071.04877841322 -0.000076921374 -1071.04878943046 -0.000011017237 -1071.04883012106 -0.000040690607 -1071.04882964229 0.000000478774 -1071.04883056980 -0.000000927506 -1071.04883068628 -0.000000116484 -1071.04883071961 -0.000000033332 -1071.04883072235 -0.000000002743 -1071.04883072275 -0.000000000395 -1071.04883072275 -0.000000000005 -1071.04883072277 -0.000000000019 -1071.04883072 18 1.065843811346e+03 -6.558825555474e+03 2.390083167165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115323. IVT= 254272 IEndB= 254272 NGot= 939524096 MDV= 187267454 LenX= 187267454 LenY= 187189729 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= 38781 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762872748. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 5.01D+03 6.38D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.07D+03 5.43D+00. 117 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 7.63D+00 1.68D-01. 117 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 3.29D-03 2.77D-03. 100 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 5.40D-07 5.01D-05. 24 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 7.91D-11 1.51D-06. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 2.15D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 594 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 497.568 -30.743 306.007 1.034 -1.929 103.313 1484.898 -193.651 731.145 5.304 -10.654 171.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5098.400S 2017-10-25T11:19:44.000+02:00 -18.80072 -18.77869 -18.76515 -9.97558 -9.97004 -9.96935 -9.93556 -9.93489 -9.93257 -9.92916 -9.92778 -9.92544 -9.92455 -9.92316 -9.92307 -9.92156 -9.92091 -9.91839 -9.91823 -9.91740 -9.91454 -9.91389 -9.91221 -9.90655 -9.90485 -0.97826 -0.95203 -0.92910 -0.83262 -0.80550 -0.77478 -0.76337 -0.73341 -0.72170 -0.69498 -0.68401 -0.67059 -0.66281 -0.64803 -0.59729 -0.59322 -0.58030 -0.56411 -0.55317 -0.54194 -0.52225 -0.50275 -0.48258 -0.47449 -0.46760 -0.45965 -0.45252 -0.44440 -0.43168 -0.42295 -0.41219 -0.40554 -0.39925 -0.39142 -0.38630 -0.38303 -0.37638 -0.36692 -0.36356 -0.36008 -0.35567 -0.34622 -0.33981 -0.32922 -0.32174 -0.31310 -0.31152 -0.30812 -0.30064 -0.29603 -0.29104 -0.28366 -0.26503 -0.25619 -0.24653 -0.23628 -0.22491 -0.21747 -0.20047 -0.17563 -0.12377 -0.06077 -0.05360 -0.04128 -0.01348 -0.00932 0.01367 0.02651 0.03885 0.06278 0.07211 0.07911 0.08923 0.10241 0.10873 0.11089 0.11449 0.12118 0.12419 0.13215 0.13868 0.14417 0.14511 0.15506 0.16053 0.16488 0.17649 0.18014 0.18338 0.18663 0.19603 0.20252 0.20919 0.21550 0.21822 0.22117 0.23043 0.23554 0.24385 0.24497 0.24858 0.25457 0.25761 0.26653 0.27022 0.27096 0.28547 0.28683 0.28811 0.29481 0.30252 0.30867 0.31197 0.31617 0.32174 0.33039 0.33569 0.33867 0.34485 0.34673 0.34933 0.35358 0.35750 0.36077 0.36465 0.36678 0.37854 0.38097 0.38257 0.38694 0.38760 0.39459 0.40163 0.40401 0.40536 0.40862 0.41468 0.41870 0.42590 0.43607 0.44578 0.45091 0.45427 0.45959 0.48036 0.48504 0.49333 0.50137 0.50993 0.51658 0.52282 0.53936 0.55158 0.55522 0.56330 0.56649 0.57669 0.58404 0.59942 0.60069 0.60224 0.60936 0.61605 0.62522 0.63682 0.64695 0.65378 0.65851 0.66260 0.67075 0.68429 0.69355 0.71306 0.72801 0.72979 0.73674 0.76871 0.78329 0.79799 0.80529 0.83190 0.85466 0.86802 0.87436 0.89304 0.90919 0.91362 0.92736 0.93617 0.94907 0.95065 0.96305 0.96934 0.97920 0.98753 0.99674 1.00581 1.01251 1.02754 1.05198 1.06253 1.07930 1.09176 1.10628 1.12768 1.13315 1.14271 1.16359 1.16968 1.17950 1.19415 1.20668 1.22104 1.22934 1.25415 1.26240 1.27767 1.28517 1.29552 1.32576 1.37831 1.41980 1.43481 1.44024 1.45028 1.67182 1.73073 1.76805 22.23909 22.43379 22.48252 22.51819 22.54450 22.55937 22.59025 22.60465 22.61671 22.62242 22.63322 22.66341 22.67921 22.70023 22.71881 22.72462 22.76025 22.76233 22.77669 22.80979 22.82570 22.85419 41.46877 41.52038 41.54398 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 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.431426 -0.443803 -0.423743 -0.352718 -0.032569 0.094911 -0.240501 -0.233668 0.279167 0.394551 0.368892 0.016737 -0.087058 0.562541 -0.722713 0.482230 -0.409987 -0.476130 -0.536466 0.176811 -0.511575 -0.449643 -0.193466 -0.373320 -0.238436 0.279050 0.203482 0.225020 0.278970 0.239923 0.285276 0.246895 0.339845 0.245908 0.366734 0.229291 0.250606 0.230003 0.360376 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C C C C C C C C C C C C C -0.091581 -0.077069 -0.063367 -0.352718 -0.032569 0.094911 0.038550 -0.030186 0.279167 0.394551 0.368892 0.016737 -0.087058 0.562541 -0.497692 0.482230 -0.131017 -0.236208 -0.251190 0.176811 -0.264680 -0.203736 0.035826 -0.122713 -0.008434 0.00000 6.93818745e-01 -5.61909721e-01 6.34436292e-01 4.97567978e+02 -3.07433622e+01 3.06007428e+02 1.03388500e+00 -1.92891422e+00 1.03313485e+02 -8.9197 -4.3364 -0.0003 0.0000 0.0001 1.2450 56.5155 59.8287 84.0260 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.4960 59.8243 84.0228 88.2196 127.4732 158.9939 193.9946 203.4816 216.2670 235.7609 243.1639 277.7678 308.7820 319.8407 328.3503 337.5048 355.2395 359.9792 363.8003 384.5758 437.2615 449.5899 478.9747 486.0788 501.5642 506.4749 520.6900 532.3137 538.4557 550.8211 587.5110 610.5733 614.1176 624.2029 660.2884 678.0123 697.2787 723.8984 748.1678 758.9898 760.6757 796.3060 802.3708 819.9968 832.5142 854.8357 865.8209 897.7618 900.1599 908.8758 911.2908 933.9402 954.6670 975.4653 979.5699 988.0450 992.8838 1032.8750 1045.9227 1054.2248 1073.4572 1103.4983 1122.8220 1138.3845 1143.8768 1166.8892 1176.0723 1181.8292 1187.6759 1200.6818 1229.0550 1235.5683 1242.5118 1254.5050 1283.0431 1295.7739 1311.5997 1341.6261 1357.9357 1361.0095 1372.2147 1389.8414 1399.9346 1417.1872 1423.5258 1440.6864 1450.9641 1466.4377 1482.8154 1506.0104 1570.9530 1576.3175 1580.9992 1596.7565 1600.4919 1615.8369 1630.5257 2839.2866 2997.2097 3097.8074 3123.3479 3131.6379 3133.3237 3139.2597 3159.1498 3162.2527 3169.8617 3175.7192 3526.9983 3530.6729 3592.2290 5.6939 5.1219 5.7865 5.7363 5.8780 4.3976 4.7084 5.0813 4.9705 4.7159 4.0284 4.6067 1.9436 3.5962 2.7688 4.0095 2.1686 4.3369 2.2618 6.0206 3.2737 4.3215 3.5565 1.3244 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