Gaussian 09 GINC-KIMIK2028 CBGUSER 000259830 EM64L-G09RevD.01 20-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 252.22469999999987 0 1 AuxInfo=1/0/N:20,21,16,17,18,19,14,15,12,13,8,1,9,7,10,11,5,2,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s2;s1s3;s3s4;s3;s2;s4;s8;s9s10;s5;s6;s7;s7;s12s14;s13s15;s10;s11;s18;s19s20;s1;s1;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31521.inp" -scrdir="/scratch/" chk=000259830.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 000259830 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 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 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 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 (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 1 1 1 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 2 5 22 23 4 8 5 6 7 6 9 12 13 14 15 10 24 11 25 11 18 19 16 26 17 27 16 28 17 29 30 31 20 32 21 33 21 34 35 1.5015 1.5005 1.1168 1.1167 1.4377 1.3786 1.4331 1.4399 1.4204 1.4763 1.3825 1.3805 1.3826 1.4301 1.4313 1.4267 1.0892 1.426 1.0928 1.4187 1.4321 1.4323 1.4206 1.0879 1.4211 1.0908 1.3724 1.0881 1.3711 1.0884 1.0895 1.0897 1.3721 1.0886 1.372 1.0889 1.4266 1.0891 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 5 5 22 1 1 4 5 5 6 2 2 6 1 1 3 3 3 4 3 3 14 2 2 10 4 4 11 8 8 11 9 9 10 5 5 16 6 6 17 7 7 16 7 7 17 12 12 14 13 13 15 10 10 20 11 11 21 18 18 21 19 19 20 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 22 23 22 23 23 4 8 8 6 7 7 6 9 9 3 12 12 4 13 13 14 15 15 10 24 24 11 25 25 11 18 18 10 19 19 16 26 26 17 27 27 16 28 28 17 29 29 14 30 30 15 31 31 20 32 32 21 33 33 21 34 34 20 35 35 116.4714 108.6691 108.6797 108.6512 108.6571 105.1222 121.4555 118.319 120.2256 121.8466 118.7687 119.3848 120.0414 118.8661 121.0925 120.726 119.0078 120.2662 119.4592 119.1928 121.348 119.677 119.5791 120.7438 121.2617 120.6779 118.0605 121.7601 120.3247 117.9151 118.8599 121.9226 119.2175 119.0266 121.7539 119.2195 120.5809 120.9009 118.5182 121.1879 120.6831 118.129 120.2714 118.7072 121.0214 120.1332 118.7029 121.1639 120.4358 118.6917 120.8725 120.5223 118.5528 120.925 120.3176 118.6787 121.0037 120.3653 118.6824 120.9524 120.4924 120.8419 118.6657 120.3877 120.8972 118.7151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 22 22 23 23 2 2 22 22 23 23 1 1 8 8 1 1 4 4 6 6 7 7 5 5 7 7 5 5 6 6 2 2 9 9 2 2 6 6 1 1 3 3 3 3 4 4 3 3 15 15 3 3 14 14 2 2 24 24 4 4 25 25 8 8 18 18 8 8 11 11 9 9 10 10 5 5 26 26 6 6 27 27 7 7 28 28 7 7 29 29 10 10 32 32 11 11 33 33 18 18 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 2 2 2 5 5 5 5 5 5 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 11 11 11 11 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 4 8 4 8 4 8 3 12 3 12 3 12 6 9 6 9 10 24 10 24 1 12 1 12 4 13 4 13 14 15 14 15 3 13 3 13 11 25 11 25 16 26 16 26 17 27 17 27 16 28 16 28 17 29 17 29 11 18 11 18 10 19 10 19 9 19 9 19 20 32 20 32 21 33 21 33 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 31 21 34 21 34 20 35 20 35 19 35 19 35 0.0322 -179.9814 -123.0168 56.9697 123.0976 -56.9159 -0.0072 179.9942 123.051 -56.9476 -123.0844 56.917 -0.0537 179.9559 179.9601 -0.0304 -179.9716 0.0257 0.0151 -179.9877 0.0045 -179.9969 179.9969 -0.0045 -0.0252 179.9766 179.9825 -0.0157 0.0107 -179.9861 -179.9968 0.0064 0.0496 -179.9523 -179.9602 0.038 0.0217 -179.9801 -179.9687 0.0295 179.9955 -0.0042 -0.0031 179.9972 0.0139 -179.989 -179.9843 0.0128 -0.0093 179.9899 179.9875 -0.0133 0.005 -179.9903 -179.9918 0.0129 0.0091 -179.9969 -179.9883 0.0058 0.0022 -179.999 -179.996 0.0028 -0.0177 179.9834 179.9881 -0.0108 -179.9911 0.013 0.0029 -179.993 -179.9894 0.0108 0.0095 -179.9903 0.0046 -179.9945 -179.9956 0.0052 -0.0025 179.9961 -179.9997 -0.0011 0.0016 -179.9993 -179.9976 0.0015 -0.0072 179.9943 179.988 -0.0105 0.0064 -179.9986 -179.9977 -0.0028 -0.0002 179.9964 179.9996 -0.0038 -0.0079 179.9955 179.997 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10544 LenP2D= 34716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.99D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00870 0.01360 0.01431 0.01529 0.01573 0.01663 0.01704 0.01714 0.01725 0.01740 0.01823 0.01835 0.01935 0.01936 0.01956 0.01985 0.02004 0.02048 0.02066 0.02071 0.02093 0.02094 0.02097 0.02107 0.02116 0.02147 0.02166 0.02237 0.02258 0.02271 0.04012 0.06570 0.10622 0.11388 0.12532 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16034 0.16193 0.21904 0.22001 0.22142 0.22314 0.22713 0.23325 0.23749 0.23894 0.24114 0.24624 0.24894 0.24946 0.24996 0.26670 0.31481 0.31822 0.31895 0.31947 0.33243 0.34539 0.34747 0.34853 0.34884 0.34913 0.34926 0.34951 0.34973 0.34988 0.35014 0.35049 0.35098 0.35858 0.36755 0.37684 0.38556 0.38719 0.39019 0.39312 0.39636 0.40388 0.41077 0.41297 0.41569 0.42717 0.43087 0.47187 0.47721 0.48204 0.48593 0.49489 0.49613 0.50086 0.51372 RFO step: Lambda=-6.64009901D-07. 1 2 0.00034486 0.00000009 0.00000008 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.87379 2.86950 2.09673 2.09671 2.73229 2.64121 2.71557 2.73961 2.74427 2.81446 2.66025 2.64948 2.65947 2.70651 2.70706 2.69877 2.07571 2.69539 2.06909 2.73558 2.70973 2.71413 2.69242 2.07372 2.69034 2.06667 2.63738 2.07176 2.63607 2.07165 2.06999 2.07007 2.63951 2.07259 2.63791 2.07271 2.70895 2.07042 2.07037 2.02754 1.89736 1.89745 1.89935 1.89940 1.83289 2.11957 2.06915 2.09446 2.12386 2.07178 2.08755 2.09184 2.06113 2.13022 2.11116 2.08152 2.09051 2.09240 2.06495 2.12583 2.08918 2.08666 2.10735 2.13553 2.07912 2.06854 2.14019 2.09861 2.04439 2.06040 2.14256 2.08022 2.07466 2.13260 2.07592 2.12028 2.08070 2.08221 2.12890 2.09992 2.05437 2.10253 2.07365 2.10700 2.09671 2.07645 2.11003 2.09210 2.08835 2.10273 2.10160 2.08115 2.10043 2.10511 2.07665 2.10143 2.10633 2.07589 2.10097 2.09934 2.09897 2.08487 2.09945 2.09878 2.08496 0.00027 -3.14142 -2.14814 0.99335 2.14882 -0.99287 -0.00016 3.14145 2.14722 -0.99436 -2.14769 0.99392 -0.00027 3.14134 3.14142 -0.00015 -3.14142 0.00013 0.00007 -3.14156 0.00004 -3.14157 -3.14158 0.00000 -0.00003 3.14150 3.14159 -0.00006 0.00002 -3.14156 3.14159 0.00001 0.00014 -3.14138 -3.14147 0.00019 0.00011 -3.14146 -3.14146 0.00015 3.14156 -0.00004 -0.00002 3.14157 0.00008 -3.14147 -3.14158 0.00005 -0.00002 3.14159 3.14156 -0.00002 0.00004 -3.14157 -3.14154 0.00003 0.00004 -3.14159 -3.14151 0.00004 0.00000 3.14157 3.14158 -0.00004 -0.00008 3.14153 3.14155 -0.00003 -3.14154 0.00004 0.00002 -3.14159 -3.14156 0.00002 0.00002 -3.14159 0.00002 -3.14158 -3.14157 0.00001 -0.00003 3.14158 3.14152 -0.00005 0.00000 -3.14158 3.14158 -0.00001 -0.00003 3.14155 3.14158 -0.00003 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00008 0.00005 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00013 0.00011 0.00007 -0.00003 0.00010 -0.00007 0.00003 0.00003 0.00016 -0.00009 0.00009 -0.00001 0.00005 0.00004 0.00003 0.00006 -0.00010 0.00005 -0.00002 -0.00005 -0.00004 -0.00003 -0.00005 -0.00001 -0.00002 0.00006 -0.00005 0.00005 -0.00004 -0.00006 -0.00003 -0.00004 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00003 -0.00005 0.00002 0.00001 -0.00005 0.00003 -0.00004 -0.00002 0.00007 -0.00003 0.00003 0.00000 0.00000 -0.00009 0.00010 0.00002 -0.00001 -0.00001 0.00008 -0.00006 -0.00003 -0.00006 0.00011 -0.00005 -0.00003 0.00005 -0.00003 -0.00007 0.00000 0.00007 -0.00006 -0.00003 0.00009 0.00003 0.00004 -0.00007 0.00004 0.00003 -0.00007 0.00003 0.00008 -0.00011 0.00006 0.00003 -0.00009 0.00006 0.00001 -0.00007 0.00006 0.00002 -0.00008 -0.00002 -0.00006 0.00008 -0.00002 -0.00006 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00028 0.00040 0.00007 -0.00004 0.00026 -0.00009 -0.00002 0.00000 0.00033 -0.00023 0.00013 -0.00001 0.00030 -0.00001 -0.00003 0.00002 -0.00028 -0.00002 -0.00005 -0.00005 -0.00010 -0.00002 -0.00013 -0.00004 -0.00007 0.00017 -0.00014 0.00014 -0.00011 -0.00028 -0.00010 -0.00011 0.00012 -0.00001 -0.00003 -0.00005 -0.00006 0.00003 -0.00010 -0.00003 0.00013 0.00013 -0.00021 0.00008 0.00010 -0.00026 0.00016 -0.00015 -0.00019 0.00034 -0.00010 0.00016 -0.00006 -0.00007 -0.00039 0.00046 0.00015 -0.00019 0.00004 0.00036 -0.00033 -0.00003 -0.00027 0.00051 -0.00024 -0.00011 0.00025 -0.00015 -0.00030 -0.00019 0.00049 -0.00029 -0.00033 0.00063 0.00015 0.00031 -0.00046 0.00020 0.00029 -0.00050 0.00010 0.00063 -0.00072 0.00024 0.00037 -0.00062 0.00032 0.00021 -0.00053 0.00029 0.00024 -0.00053 -0.00010 -0.00052 0.00062 -0.00012 -0.00051 0.00063 -0.00004 -0.00001 -0.00005 -0.00002 -0.00007 -0.00004 -0.00001 0.00000 0.00003 0.00004 0.00000 0.00001 0.00009 0.00010 0.00006 0.00006 -0.00006 -0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00005 0.00002 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 -0.00009 -0.00010 -0.00009 -0.00011 -0.00005 -0.00006 -0.00005 -0.00006 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00006 -0.00002 -0.00004 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 2.87403 2.86967 2.09678 2.09677 2.73221 2.64126 2.71548 2.73990 2.74467 2.81453 2.66021 2.64975 2.65938 2.70649 2.70706 2.69910 2.07548 2.69552 2.06908 2.73588 2.70972 2.71411 2.69245 2.07343 2.69032 2.06662 2.63733 2.07166 2.63605 2.07151 2.06995 2.07000 2.63968 2.07245 2.63804 2.07260 2.70867 2.07032 2.07026 2.02766 1.89736 1.89742 1.89930 1.89934 1.83292 2.11947 2.06912 2.09459 2.12399 2.07157 2.08763 2.09194 2.06087 2.13038 2.11101 2.08133 2.09085 2.09230 2.06511 2.12577 2.08910 2.08627 2.10781 2.13568 2.07893 2.06858 2.14055 2.09829 2.04435 2.06013 2.14307 2.07998 2.07455 2.13286 2.07578 2.11998 2.08051 2.08270 2.12861 2.09958 2.05500 2.10267 2.07397 2.10654 2.09691 2.07674 2.10953 2.09220 2.08898 2.10201 2.10184 2.08152 2.09982 2.10542 2.07686 2.10090 2.10662 2.07613 2.10044 2.09924 2.09845 2.08550 2.09933 2.09827 2.08559 0.00023 -3.14143 -2.14819 0.99333 2.14875 -0.99291 -0.00017 3.14145 2.14725 -0.99432 -2.14769 0.99393 -0.00018 3.14144 3.14148 -0.00009 -3.14148 0.00009 0.00004 -3.14157 0.00006 -3.14157 -3.14156 0.00001 0.00000 3.14155 -3.14157 -0.00002 0.00000 -3.14158 3.14158 -0.00001 0.00006 -3.14149 -3.14156 0.00008 0.00006 -3.14153 -3.14150 0.00009 3.14155 -0.00004 -0.00002 3.14158 0.00004 -3.14153 3.14158 0.00001 -0.00001 3.14159 3.14157 -0.00001 0.00002 -3.14158 -3.14156 0.00002 0.00002 -3.14159 -3.14155 0.00003 0.00000 3.14158 3.14159 -0.00001 -0.00005 3.14156 3.14156 -0.00002 -3.14156 0.00003 0.00001 -3.14159 -3.14157 0.00002 0.00001 -3.14159 0.00001 -3.14158 -3.14159 0.00000 -0.00002 3.14158 3.14155 -0.00003 0.00001 -3.14159 3.14159 0.00000 -0.00001 3.14157 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000040 0.001740 0.000345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.155310e-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 1 1 1 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 2 5 22 23 4 8 5 6 7 6 9 12 13 14 15 10 24 11 25 11 18 19 16 26 17 27 16 28 17 29 30 31 20 32 21 33 21 34 35 1.5207 1.5185 1.1095 1.1095 1.4459 1.3977 1.437 1.4497 1.4522 1.4893 1.4077 1.402 1.4073 1.4322 1.4325 1.4281 1.0984 1.4263 1.0949 1.4476 1.4339 1.4363 1.4248 1.0974 1.4237 1.0936 1.3956 1.0963 1.3949 1.0963 1.0954 1.0954 1.3968 1.0968 1.3959 1.0968 1.4335 1.0956 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 5 5 22 1 1 4 5 5 6 2 2 6 1 1 3 3 3 4 3 3 14 2 2 10 4 4 11 8 8 11 9 9 10 5 5 16 6 6 17 7 7 16 7 7 17 12 12 14 13 13 15 10 10 20 11 11 21 18 18 21 19 19 20 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 22 23 22 23 23 4 8 8 6 7 7 6 9 9 3 12 12 4 13 13 14 15 15 10 24 24 11 25 25 11 18 18 10 19 19 16 26 26 17 27 27 16 28 28 17 29 29 14 30 30 15 31 31 20 32 32 21 33 33 21 34 34 20 35 35 116.1697 108.7109 108.7159 108.8249 108.8278 105.0167 121.4424 118.5537 120.0039 121.6881 118.7043 119.6075 119.8534 118.0941 122.0525 120.9606 119.2621 119.7773 119.8858 118.313 121.8012 119.7009 119.557 120.7421 122.3568 119.1247 118.5185 122.6236 120.2418 117.1347 118.0524 122.7596 119.188 118.8692 122.1891 118.9417 121.483 119.2152 119.3018 121.9771 120.3163 117.7066 120.4659 118.8116 120.7225 120.1326 118.9718 120.8956 119.8685 119.6537 120.4778 120.4128 119.2411 120.346 120.6138 118.9833 120.4029 120.6836 118.9399 120.3765 120.2832 120.2622 119.4545 120.2896 120.2512 119.4592 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 5 5 22 22 23 23 2 2 22 22 23 23 1 1 8 8 1 1 4 4 6 6 7 7 5 5 7 7 5 5 6 6 2 2 9 9 2 2 6 6 1 1 3 3 3 3 4 4 3 3 15 15 3 3 14 14 2 2 24 24 4 4 25 25 8 8 18 18 8 8 11 11 9 9 10 10 5 5 26 26 6 6 27 27 7 7 28 28 7 7 29 29 10 10 32 32 11 11 33 33 18 18 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 2 2 2 2 2 2 5 5 5 5 5 5 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 11 11 11 11 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 4 8 4 8 4 8 3 12 3 12 3 12 6 9 6 9 10 24 10 24 1 12 1 12 4 13 4 13 14 15 14 15 3 13 3 13 11 25 11 25 16 26 16 26 17 27 17 27 16 28 16 28 17 29 17 29 11 18 11 18 10 19 10 19 9 19 9 19 20 32 20 32 21 33 21 33 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 31 21 34 21 34 20 35 20 35 19 35 19 0.0157 -179.9901 -123.0794 56.9148 123.1186 -56.8873 -0.009 179.992 123.0266 -56.9724 -123.0535 56.9476 -0.0156 179.9857 179.9903 -0.0084 -179.9902 0.0077 0.004 -179.9981 0.0024 -179.9987 -179.9992 -0.0003 -0.0017 179.9947 -180.0001 -0.0037 0.0014 -179.9979 179.9998 0.0005 0.0083 -179.988 -179.993 0.0107 0.0064 -179.9926 -179.9923 0.0087 179.9979 -0.0021 -0.001 179.999 0.0043 -179.9932 180.0006 0.0031 -0.0013 179.9997 179.998 -0.001 0.0021 -179.9989 -179.9971 0.0018 0.0025 -179.9996 -179.9954 0.0025 0.0 179.9989 179.999 -0.0021 -0.0045 179.9965 179.9975 -0.0015 -179.997 0.0025 0.0009 -179.9996 -179.9978 0.0012 0.0011 -179.9998 0.0012 -179.9993 -179.9988 0.0007 -0.0017 179.9993 179.9959 -0.0031 0.0 -179.9995 179.999 -0.0005 -0.0016 179.9973 179.9995 -0.0016 0.0001 -179.9999 -179.9994 0.0005 -0.0001 179.9998 -179.9992 0.0007 -0.0005 179.9996 179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.22469999999987 AuxInfo=1/0/N:20,21,16,17,18,19,14,15,12,13,8,1,9,7,10,11,5,2,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s2;s1s3;s3s4;s3;s2;s4;s8;s9s10;s5;s6;s7;s7;s12s14;s13s15;s10;s11;s18;s19s20;s1;s1;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.501547 0.000000 2.550037 2.904193 0.000000 2.564101 1.437686 2.518670 0.000000 1.500475 2.552382 1.433131 2.922954 0.000000 2.960305 2.524158 1.439943 1.476268 2.510982 0.000000 3.839188 4.324541 1.420357 3.815998 2.455728 2.469398 0.000000 2.473666 1.378570 4.282744 2.441894 3.809712 3.786494 5.703098 0.000000 3.814824 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2.587886 1.445867 2.543936 0.000000 1.518475 2.579785 1.437018 2.947497 0.000000 2.980525 2.540183 1.449742 1.489347 2.521007 0.000000 3.890531 4.383627 1.452203 3.871229 2.485657 2.508174 0.000000 2.509587 1.397668 4.329103 2.462740 3.857672 3.819725 5.781294 0.000000 3.856199 2.447308 3.841551 1.407746 4.355142 2.534806 5.042351 2.807898 0.000000 3.848136 2.475791 5.236791 2.885367 5.055546 4.374546 6.657198 1.428125 2.474631 0.000000 4.378782 2.858563 5.030080 2.486203 5.253198 3.856568 6.333381 2.465678 1.426340 1.447604 0.000000 2.520478 3.867871 2.456002 4.349496 1.402047 3.792802 2.831365 5.024247 5.757173 6.318565 6.626843 0.000000 4.387240 3.835292 2.453096 2.531366 3.782739 1.407332 2.834791 4.992906 2.978061 5.266197 4.404343 4.908542 0.000000 4.369976 5.247061 2.494235 5.038171 2.852062 3.815227 1.432224 6.612883 6.312830 7.662372 7.524291 2.440968 4.266993 0.000000 5.064652 5.236479 2.492662 4.364482 3.794680 2.875135 1.432513 6.602683 5.249064 7.249550 6.648458 4.263865 2.446093 2.490159 0.000000 3.846158 5.045890 2.859974 5.229558 2.466204 4.309481 2.454798 6.302882 6.609494 7.521681 7.649793 1.424768 5.113525 1.395639 3.764858 0.000000 5.256395 5.015904 2.849700 3.846737 4.286139 2.475785 2.450357 6.273640 4.401725 6.658606 5.827992 5.105157 1.423666 3.761459 1.394946 4.905121 0.000000 5.019982 3.796067 6.641646 4.319045 6.348247 5.808326 8.072813 2.512352 3.780876 1.433928 2.485218 7.536550 6.666677 9.035044 8.683396 8.805501 8.070411 0.000000 5.814562 4.294657 6.324251 3.803987 6.659708 5.040344 7.548231 3.775775 2.505974 2.484080 1.436256 8.043510 5.302953 8.808600 7.685353 9.023792 6.694908 2.841934 0.000000 6.276063 4.934815 7.628897 5.156550 7.514594 6.616304 9.016230 3.780148 4.277850 2.459071 2.851862 8.768348 7.255866 10.087369 9.460489 9.980688 8.679529 1.396770 2.454003 0.000000 6.612696 5.136590 7.491296 4.947421 7.649053 6.290405 8.783690 4.277295 3.775635 2.849886 2.461222 8.992346 6.664092 9.985495 9.014134 10.078222 8.067521 2.454658 1.395920 1.433516 0.000000 1.109540 2.150885 3.297622 3.311013 2.150382 3.760207 4.513113 2.771044 4.476770 4.134508 4.838789 2.785977 5.138329 4.831789 5.728612 4.142215 5.977932 5.151787 6.243886 6.455751 6.924636 0.000000 1.109533 2.150943 3.297804 3.311288 2.150414 3.760470 4.513264 2.770933 4.477112 4.134543 4.839033 2.785853 5.138581 4.831849 5.728808 4.142163 5.978165 5.151726 6.244171 6.455793 6.924829 1.760706 0.000000 2.685653 2.157411 4.955400 3.455719 4.188047 4.695970 6.387265 1.098418 3.906309 2.178066 3.458908 5.137816 5.956414 7.034296 7.356369 6.512418 7.171593 2.739075 4.657277 4.128569 4.919344 2.666561 2.666200 0.000000 4.756903 3.450328 4.206439 2.175594 5.005043 2.767737 5.183603 3.902543 1.094917 3.451921 2.158203 6.386423 2.651418 6.555370 5.085403 7.061238 4.009791 4.640543 2.701607 4.890992 4.091376 5.410788 5.411222 5.000957 0.000000 2.704904 4.208083 3.448445 4.983831 2.161447 4.678666 3.928687 5.147518 6.368788 6.532530 7.059868 1.097364 5.889256 3.428674 5.361197 2.182783 6.178578 7.618152 8.495402 8.926555 9.317073 2.691417 2.691127 5.023974 7.113737 0.000000 5.048606 4.198105 3.454933 2.763007 4.687383 2.174954 3.927686 5.140152 2.650334 5.109927 4.008398 5.900486 1.093635 5.359895 3.416861 6.189700 2.161173 6.429942 4.653549 6.818717 6.046540 5.782682 5.782924 6.187444 1.957551 6.834990 0.000000 5.466302 6.313240 3.481434 6.006221 3.948352 4.688554 2.183264 7.688933 7.219959 8.702304 8.486281 3.441993 4.894342 1.096328 2.706404 2.170972 4.095703 10.089267 9.725711 11.109012 10.943897 5.906334 5.906396 8.128971 7.354562 4.342064 5.962704 0.000000 6.030579 6.305153 3.481432 5.460739 4.668143 3.971393 2.185236 7.680755 6.322629 8.345742 7.729957 4.892730 3.446296 2.709316 1.096269 4.099846 2.172126 9.779609 8.733850 10.549991 10.076208 6.652512 6.652695 8.406550 6.097505 5.971217 4.324492 2.461947 0.000000 4.705288 6.011539 3.955194 6.294303 3.449110 5.404794 3.451723 7.205999 7.683580 8.479470 8.686718 2.184982 6.184396 2.167598 4.654815 1.095389 5.882958 9.718215 10.075405 10.935307 11.096831 4.873715 4.873606 7.305492 8.154495 2.503784 7.266727 2.511318 4.805320 0.000000 6.321595 5.976223 3.944915 4.710194 5.381513 3.454400 3.447708 7.170016 5.027328 7.409327 6.430796 6.176405 2.179548 4.652422 2.165615 5.883386 1.095436 8.786735 7.118337 9.265684 8.512518 7.039017 7.039252 8.117192 4.424830 7.257021 2.467281 4.802274 2.511296 6.811612 0.000000 5.116429 4.142273 7.070689 4.957198 6.559846 6.422763 8.521897 2.748787 4.658127 2.187041 3.475435 7.618493 7.419148 9.352887 9.273406 8.962142 8.790010 1.096766 3.938699 2.168965 3.453005 5.102746 5.102528 2.517352 5.598093 7.541287 7.296967 10.433351 10.363332 9.797787 9.578221 0.000000 6.436770 4.930149 6.534766 4.142577 7.085941 5.146821 7.622563 4.651113 2.738021 3.474740 2.188708 8.487448 5.110911 8.961999 7.553138 9.338970 6.424830 3.938763 1.096830 3.452288 2.167974 6.934666 6.935037 5.610355 2.472804 9.050842 4.284905 9.802595 8.549533 10.417493 6.687631 5.035527 0.000000 7.183940 5.914137 8.674569 6.228683 8.486076 7.697107 10.075842 4.674561 5.373451 3.454254 3.947386 9.697552 8.351479 11.115245 10.548504 10.949644 9.775143 2.166515 3.438836 1.095619 2.190883 7.291540 7.291528 4.841229 5.967824 9.781257 7.904270 12.149309 11.639352 11.876735 10.355763 2.503963 4.348192 0.000000 7.694702 6.207748 8.461838 5.924060 8.693908 7.202538 9.709318 5.372884 4.667831 3.945381 3.456286 10.050387 7.437530 10.952869 9.839964 11.104975 8.809016 3.439584 2.165612 2.190913 1.095593 8.009722 8.009946 5.997514 4.799273 10.399605 6.713792 11.883850 10.879113 12.136278 9.153458 4.349128 2.502517 2.511084 0.000000 0.8147316 0.1836304 0.1499939 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= 229 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10522 LenP2D= 34509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.10D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -807.304619446183 -807.401368625157 -0.096749178974 -807.549044831390 -0.147676206233 -807.545106879557 0.003937951833 -807.568341020828 -0.023234141271 -807.568536539733 -0.000195518905 -807.568578860479 -0.000042320746 -807.568586195114 -0.000007334635 -807.568924642198 -0.000338447084 -807.568924267680 0.000000374518 -807.568925139202 -0.000000871522 -807.568925349941 -0.000000210739 -807.568925375178 -0.000000025237 -807.568925377081 -0.000000001903 -807.568925377205 -0.000000000124 -807.568925377236 -0.000000000031 -807.568925377 16 8.041661154029e+02 -4.775224602611e+03 1.713150215006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.31033355e-02 2.13870883e-01 -1.32582838e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 0.001084213 0.013541313 -0.000008327 -0.006346920 -0.001771630 -0.000003662 0.009445385 0.006020401 0.000012728 -0.009988395 0.005484071 0.000019628 0.009143057 -0.005974756 -0.000005538 0.004632777 0.013891491 -0.000026814 -0.016398403 -0.006582623 0.000003599 0.013461089 -0.003034433 0.000002640 0.015991579 -0.006775918 -0.000002331 0.003402142 0.017997298 0.000012994 -0.004561051 -0.017853030 -0.000021199 -0.012936061 0.002680221 -0.000000910 -0.004104893 -0.014845202 0.000000502 -0.000998471 -0.016170931 -0.000000604 -0.013231492 0.011076493 -0.000017500 -0.001742877 0.017761770 -0.000005984 0.013731372 -0.013249121 0.000009591 -0.013859363 0.008525282 0.000010728 -0.014430227 -0.005474974 -0.000004632 0.015647114 -0.006671685 -0.000009126 0.015886457 0.002656855 0.000008017 -0.000081481 -0.001607929 0.003830774 -0.000078524 -0.001605216 -0.003816366 -0.000774784 0.005734461 -0.000001649 0.001961898 -0.000633845 0.000000135 0.002765143 0.005563768 -0.000000733 -0.000069224 -0.001571278 0.000004019 -0.005016123 -0.002106543 0.000003496 -0.004862243 -0.001989207 0.000005969 -0.004067307 0.001785409 0.000000221 -0.001448749 -0.003904954 0.000001043 0.001028474 0.005319320 0.000001132 -0.000424452 -0.005160039 -0.000000876 0.003920007 0.002451449 0.000003076 0.003320334 -0.003506288 -0.000004041 0.017997298 0.007112048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -807.575619628720 -807.575649046069 -0.000029417350 -807.575647882781 0.000001163289 -807.575649527355 -0.000001644574 -807.575649680242 -0.000000152887 -807.575649691204 -0.000000010963 -807.575649693782 -0.000000002578 -807.575649694100 -0.000000000318 -807.575649694117 -0.000000000017 -807.575649694115 0.000000000002 -807.575649694 10 8.033024020125e+02 -4.745408137104e+03 1.698734303267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 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 -9.920452 -9.920138 -9.919062 -9.917663 -9.917395 -9.916333 -9.916028 -9.916021 -9.910137 -9.907715 -9.907155 -9.906510 -9.906468 -9.906370 -9.906132 -9.905411 -9.904599 -9.904025 -9.903382 -9.903088 -9.902543 -0.807941 -0.791848 -0.757982 -0.751442 -0.716441 -0.708551 -0.682250 -0.674428 -0.670010 -0.641083 -0.613728 -0.580197 -0.564614 -0.554850 -0.542152 -0.533293 -0.509431 -0.472120 -0.461574 -0.453944 -0.445369 -0.439339 -0.425112 -0.400870 -0.400122 -0.395697 -0.389010 -0.379328 -0.374142 -0.368773 -0.362735 -0.354396 -0.347593 -0.346680 -0.343892 -0.331477 -0.323754 -0.311457 -0.305473 -0.297313 -0.282016 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1.534708 2.032797 2.370665 1.537692 2.275914 1.493048 2.175153 1.516064 2.506314 1.566570 2.743242 2.192443 2.122702 2.066432 2.383425 2.499421 3.392391 2.874342 1.566665 3.192708 2.876598 3.369023 2.460419 2.476472 2.161939 2.288278 2.202278 2.216212 2.387974 2.346468 2.408392 2.628602 2.588513 2.941704 2.881350 2.901487 2.945733 2.819562 2.852187 2.924108 2.945006 2.889036 2.778115 2.874321 2.928531 2.894288 2.583714 2.809662 2.783513 2.599125 2.853043 2.866584 2.866701 2.760417 2.821387 3.122174 2.957610 3.074499 2.897367 2.719948 3.040500 2.945858 2.876557 2.864590 2.889609 2.940450 2.925681 57.411220 57.408445 57.406343 57.408933 57.413941 57.398022 57.408425 57.413232 57.406265 57.409751 57.406946 57.406070 57.403861 57.392672 57.400787 57.396258 57.394564 57.387774 57.400187 57.382107 57.377942 8.033024020125D+02 PT1452.100S 2018-02-20T15:46:39.000+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 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 -0.772404 0.390762 -0.107751 0.143423 0.429439 0.344177 0.448932 -0.659789 -0.620259 0.387250 0.405857 -0.444418 -0.429507 -0.470687 -0.479466 -0.248026 -0.270107 -0.432858 -0.436787 -0.245301 -0.249483 0.238908 0.238891 0.249618 0.225704 0.244963 0.220804 0.243086 0.243288 0.229290 0.228566 0.244886 0.245775 0.231393 0.231833 0.00000 -9.91633 -9.91603 -9.91602 -9.91014 -9.90771 -9.90716 -9.90651 -9.90647 -9.90637 -9.90613 -9.90541 -9.90460 -9.90402 -9.90338 -9.90309 -9.90254 -0.80794 -0.79185 -0.75798 -0.75144 -0.71644 -0.70855 -0.68225 -0.67443 -0.67001 -0.64108 -0.61373 -0.58020 -0.56461 -0.55485 -0.54215 -0.53329 -0.50943 -0.47212 -0.46157 -0.45394 -0.44537 -0.43934 -0.42511 -0.40087 -0.40012 -0.39570 -0.38901 -0.37933 -0.37414 -0.36877 -0.36274 -0.35440 -0.34759 -0.34668 -0.34389 -0.33148 -0.32375 -0.31146 -0.30547 -0.29731 -0.28202 -0.28127 -0.27865 -0.26359 -0.24876 -0.22417 -0.22211 -0.19326 -0.17886 -0.08459 -0.06478 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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 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 -9.92045 -9.92014 -9.91906 -9.91766 -9.91739 -9.91633 -9.91603 -9.91602 -9.91014 -9.90771 -9.90716 -9.90651 -9.90647 -9.90637 -9.90613 -9.90541 -9.90460 -9.90402 -9.90338 -9.90309 -9.90254 -0.80794 -0.79185 -0.75798 -0.75144 -0.71644 -0.70855 -0.68225 -0.67443 -0.67001 -0.64108 -0.61373 -0.58020 -0.56461 -0.55485 -0.54215 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.17419 0.81409 0.71827 0.70949 0.87229 0.90298 0.93108 0.23616 0.17871 0.22840 1.17436 0.81372 0.74902 0.45042 0.91974 0.90410 0.76094 -0.06671 -0.27681 0.20629 1.17432 0.81366 0.74486 0.53577 0.91339 0.91627 0.78090 -0.07110 0.04924 0.22571 1.17433 0.81370 0.74576 0.50397 0.91436 0.91299 0.77742 -0.10233 -0.11756 0.22471 1.17436 0.81375 0.75228 0.41857 0.91089 0.91521 0.76107 -0.07294 -0.28151 0.20754 1.17434 0.81371 0.74935 0.48333 0.90338 0.92660 0.77219 -0.20069 -0.15283 0.21375 1.17435 0.81379 0.75480 0.44255 0.91493 0.92526 0.76637 -0.32525 -0.13050 0.21034 1.17432 0.81386 0.74322 0.61153 0.92270 0.93285 0.77600 0.18796 0.23036 0.25982 1.17432 0.81384 0.74466 0.60230 0.91922 0.94015 0.76612 0.19159 0.21755 0.25501 1.17434 0.81378 0.75410 0.44961 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0.51720 0.24532 0.52023 0.26018 0.51603 0.24457 0.51585 0.24436 0.51650 0.25649 0.51648 0.25806 0.51623 0.24261 0.51643 0.24202 0.51612 0.25610 0.51613 0.25609 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 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 -0.765660 0.364932 -0.083015 0.152654 0.400781 0.316877 0.453340 -0.652620 -0.624762 0.400104 0.423275 -0.428899 -0.419221 -0.468229 -0.478745 -0.250701 -0.262768 -0.431744 -0.437515 -0.243065 -0.246119 0.241985 0.241975 0.243629 0.226501 0.237480 0.219596 0.239405 0.239794 0.227013 0.225457 0.241162 0.241542 0.227777 0.227781 0.00000 2.10835624e-02 2.09278455e-01 -3.58903564e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0536 0.5319 -0.0001 0.5346 -105.5950 -102.4270 -130.2897 -0.2301 0.0004 0.0012 7.1756 10.3435 -17.5191 -0.2301 0.0004 0.0012 2.5774 -3.5705 -0.0406 -0.9493 -3.9447 -0.0047 -2.3528 3.2411 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AuxInfo=1/0/N:20,21,16,17,18,19,14,15,12,13,8,1,9,7,10,11,5,2,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s2;s1s3;s3s4;s3;s2;s4;s8;s9s10;s5;s6;s7;s7;s12s14;s13s15;s10;s11;s18;s19s20;s1;s1;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000259830 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C21H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.22469999999987 0 1 AuxInfo=1/0/N:20,21,16,17,18,19,14,15,12,13,8,1,9,7,10,11,5,2,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s2;s1s3;s3s4;s3;s2;s4;s8;s9s10;s5;s6;s7;s7;s12s14;s13s15;s10;s11;s18;s19s20;s1;s1;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31988.inp" -scrdir="/scratch/" chk=000259830-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 000259830 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 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 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 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 (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| 0.000263 0.000064 0.001772 0.000597 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.652177e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.7958188946 238 560 238 70 70 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 35 35 35 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 0 252.22469999999987 AuxInfo=1/0/N:20,21,16,17,18,19,14,15,12,13,8,1,9,7,10,11,5,2,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s2;s1s3;s3s4;s3;s2;s4;s8;s9s10;s5;s6;s7;s7;s12s14;s13s15;s10;s11;s18;s19s20;s1;s1;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.520742 0.000000 2.572142 2.931441 0.000000 2.587886 1.445867 2.543937 0.000000 1.518474 2.579784 1.437018 2.947497 0.000000 2.980525 2.540183 1.449742 1.489347 2.521006 0.000000 3.890531 4.383627 1.452203 3.871229 2.485657 2.508174 0.000000 2.509588 1.397669 4.329103 2.462740 3.857672 3.819725 5.781294 0.000000 3.856199 2.447309 3.841551 1.407745 4.355141 2.534805 5.042351 2.807898 0.000000 3.848136 2.475792 5.236791 2.885367 5.055546 4.374546 6.657197 1.428125 2.474631 0.000000 4.378782 2.858563 5.030080 2.486203 5.253197 3.856568 6.333380 2.465678 1.426340 1.447604 0.000000 2.520477 3.867871 2.456002 4.349496 1.402048 3.792802 2.831365 5.024247 5.757173 6.318564 6.626843 0.000000 4.387240 3.835293 2.453097 2.531367 3.782738 1.407332 2.834791 4.992906 2.978061 5.266197 4.404343 4.908542 0.000000 4.369976 5.247061 2.494234 5.038171 2.852063 3.815226 1.432224 6.612883 6.312830 7.662372 7.524290 2.440969 4.266993 0.000000 5.064652 5.236479 2.492662 4.364482 3.794680 2.875135 1.432513 6.602683 5.249063 7.249549 6.648457 4.263866 2.446092 2.490159 0.000000 3.846158 5.045889 2.859973 5.229558 2.466205 4.309481 2.454797 6.302882 6.609494 7.521680 7.649793 1.424768 5.113525 1.395639 3.764857 0.000000 5.256395 5.015904 2.849700 3.846738 4.286139 2.475785 2.450357 6.273640 4.401724 6.658606 5.827992 5.105158 1.423666 3.761458 1.394946 4.905121 0.000000 5.019983 3.796068 6.641646 4.319044 6.348246 5.808325 8.072812 2.512352 3.780876 1.433928 2.485217 7.536550 6.666677 9.035044 8.683395 8.805501 8.070411 0.000000 5.814563 4.294658 6.324252 3.803987 6.659707 5.040344 7.548231 3.775775 2.505974 2.484079 1.436256 8.043510 5.302953 8.808600 7.685353 9.023792 6.694908 2.841933 0.000000 6.276064 4.934815 7.628897 5.156550 7.514594 6.616304 9.016230 3.780148 4.277851 2.459071 2.851862 8.768348 7.255866 10.087369 9.460489 9.980688 8.679529 1.396770 2.454002 0.000000 6.612697 5.136590 7.491296 4.947421 7.649053 6.290405 8.783690 4.277294 3.775636 2.849886 2.461222 8.992346 6.664092 9.985495 9.014133 10.078222 8.067522 2.454658 1.395920 1.433516 0.000000 1.109540 2.150884 3.297622 3.311012 2.150382 3.760206 4.513113 2.771044 4.476770 4.134508 4.838788 2.785977 5.138329 4.831789 5.728611 4.142215 5.977931 5.151786 6.243885 6.455751 6.924636 0.000000 1.109533 2.150943 3.297804 3.311288 2.150414 3.760470 4.513263 2.770933 4.477112 4.134543 4.839033 2.785853 5.138582 4.831849 5.728808 4.142162 5.978165 5.151726 6.244171 6.455793 6.924829 1.760706 0.000000 2.685654 2.157411 4.955400 3.455719 4.188047 4.695970 6.387265 1.098418 3.906309 2.178066 3.458908 5.137816 5.956414 7.034296 7.356369 6.512418 7.171593 2.739075 4.657277 4.128569 4.919343 2.666561 2.666200 0.000000 4.756903 3.450328 4.206439 2.175594 5.005043 2.767737 5.183604 3.902543 1.094917 3.451920 2.158203 6.386424 2.651419 6.555370 5.085403 7.061238 4.009791 4.640542 2.701607 4.890992 4.091376 5.410787 5.411222 5.000957 0.000000 2.704903 4.208082 3.448445 4.983831 2.161448 4.678666 3.928687 5.147518 6.368787 6.532529 7.059868 1.097363 5.889256 3.428674 5.361197 2.182783 6.178577 7.618152 8.495402 8.926554 9.317073 2.691417 2.691126 5.023974 7.113737 0.000000 5.048606 4.198105 3.454934 2.763007 4.687383 2.174954 3.927687 5.140152 2.650334 5.109927 4.008397 5.900486 1.093636 5.359895 3.416861 6.189700 2.161174 6.429942 4.653549 6.818717 6.046540 5.782682 5.782924 6.187444 1.957551 6.834990 0.000000 5.466302 6.313240 3.481434 6.006222 3.948352 4.688554 2.183264 7.688933 7.219959 8.702304 8.486281 3.441993 4.894342 1.096328 2.706405 2.170971 4.095703 10.089267 9.725711 11.109012 10.943897 5.906334 5.906396 8.128971 7.354563 4.342064 5.962704 0.000000 6.030579 6.305153 3.481432 5.460739 4.668143 3.971393 2.185236 7.680755 6.322629 8.345742 7.729956 4.892731 3.446296 2.709316 1.096269 4.099846 2.172126 9.779608 8.733850 10.549991 10.076208 6.652512 6.652695 8.406550 6.097505 5.971217 4.324492 2.461947 0.000000 4.705288 6.011539 3.955194 6.294303 3.449110 5.404794 3.451723 7.206000 7.683580 8.479470 8.686719 2.184983 6.184396 2.167599 4.654815 1.095390 5.882959 9.718215 10.075405 10.935307 11.096831 4.873715 4.873606 7.305492 8.154496 2.503784 7.266727 2.511318 4.805321 0.000000 6.321595 5.976223 3.944915 4.710195 5.381513 3.454401 3.447708 7.170016 5.027328 7.409327 6.430796 6.176406 2.179548 4.652421 2.165615 5.883385 1.095436 8.786735 7.118338 9.265684 8.512518 7.039017 7.039253 8.117192 4.424830 7.257021 2.467281 4.802275 2.511296 6.811613 0.000000 5.116430 4.142273 7.070689 4.957198 6.559846 6.422763 8.521897 2.748787 4.658128 2.187041 3.475435 7.618493 7.419148 9.352887 9.273406 8.962142 8.790010 1.096766 3.938698 2.168965 3.453005 5.102746 5.102528 2.517352 5.598093 7.541288 7.296967 10.433352 10.363332 9.797787 9.578221 0.000000 6.436769 4.930149 6.534766 4.142576 7.085940 5.146821 7.622563 4.651113 2.738021 3.474739 2.188708 8.487447 5.110911 8.961998 7.553137 9.338970 6.424830 3.938763 1.096831 3.452288 2.167974 6.934666 6.935037 5.610355 2.472803 9.050842 4.284905 9.802594 8.549533 10.417493 6.687631 5.035526 0.000000 7.183940 5.914138 8.674569 6.228682 8.486075 7.697107 10.075842 4.674561 5.373451 3.454254 3.947386 9.697552 8.351479 11.115245 10.548504 10.949644 9.775143 2.166515 3.438836 1.095619 2.190883 7.291539 7.291528 4.841229 5.967824 9.781257 7.904270 12.149309 11.639352 11.876735 10.355764 2.503963 4.348192 0.000000 7.694702 6.207748 8.461838 5.924059 8.693907 7.202537 9.709318 5.372884 4.667831 3.945381 3.456285 10.050387 7.437530 10.952868 9.839963 11.104975 8.809016 3.439584 2.165612 2.190913 1.095593 8.009722 8.009946 5.997514 4.799272 10.399605 6.713792 11.883849 10.879113 12.136278 9.153457 4.349128 2.502516 2.511085 0.000000 C21H14 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 0 252.22469999999987 AuxInfo=1/0/N:20,21,16,17,18,19,14,15,12,13,8,1,9,7,10,11,5,2,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s2;s1s3;s3s4;s3;s2;s4;s8;s9s10;s5;s6;s7;s7;s12s14;s13s15;s10;s11;s18;s19s20;s1;s1;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8147317 0.1836304 0.1499939 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= 11935 NPrTT= 61908 LenC2= 10522 LenP2D= 34509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.10D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -807.330860338368 -807.420262660286 -0.089402321917 -807.545173512552 -0.124910852266 -807.544851416609 0.000322095942 -807.575050202918 -0.030198786309 -807.575215828342 -0.000165625424 -807.575290424790 -0.000074596448 -807.575299573412 -0.000009148621 -807.575656138344 -0.000356564933 -807.575654939946 0.000001198398 -807.575656890177 -0.000001950231 -807.575656960281 -0.000000070104 -807.575656992823 -0.000000032542 -807.575656995777 -0.000000002954 -807.575656995889 -0.000000000112 -807.575656995897 -0.000000000008 -807.575656995882 0.000000000015 -807.575656996 17 8.033023848706e+02 -4.745408236734e+03 1.698734375973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295761. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.37D+03 2.62D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.94D+02 2.13D+00. 105 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.30D+00 1.02D-01. 105 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 4.94D-04 1.86D-03. 84 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 7.87D-08 1.86D-05. 19 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 8.52D-12 2.01D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 6.04D-15 9.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.315 2.484 254.144 -0.006 0.007 87.306 809.466 4.613 604.679 -0.011 0.023 137.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3200.300S 2018-02-20T16:00:10.000+01:00 -9.92045 -9.92014 -9.91906 -9.91766 -9.91739 -9.91633 -9.91603 -9.91602 -9.91014 -9.90771 -9.90715 -9.90651 -9.90647 -9.90637 -9.90613 -9.90541 -9.90460 -9.90402 -9.90338 -9.90309 -9.90254 -0.80794 -0.79185 -0.75798 -0.75144 -0.71644 -0.70855 -0.68225 -0.67443 -0.67001 -0.64108 -0.61373 -0.58020 -0.56461 -0.55485 -0.54215 -0.53329 -0.50943 -0.47212 -0.46157 -0.45394 -0.44537 -0.43934 -0.42511 -0.40087 -0.40012 -0.39570 -0.38901 -0.37933 -0.37414 -0.36877 -0.36274 -0.35440 -0.34759 -0.34668 -0.34389 -0.33148 -0.32375 -0.31146 -0.30547 -0.29731 -0.28202 -0.28127 -0.27865 -0.26359 -0.24876 -0.22417 -0.22211 -0.19326 -0.17886 -0.08459 -0.06478 -0.04251 -0.03801 -0.01364 0.00468 0.03591 0.07034 0.08981 0.09452 0.09706 0.10840 0.11414 0.11620 0.12661 0.12767 0.13114 0.13289 0.13763 0.13975 0.14285 0.15403 0.17221 0.17904 0.18323 0.19211 0.20452 0.21115 0.21667 0.22228 0.22335 0.22516 0.23134 0.24031 0.24676 0.25219 0.25633 0.26503 0.27013 0.27141 0.28334 0.28411 0.29207 0.30180 0.30552 0.31438 0.32168 0.32192 0.32476 0.33070 0.33601 0.33849 0.34238 0.34585 0.35380 0.35975 0.36550 0.36731 0.37221 0.37233 0.37397 0.37749 0.38303 0.38528 0.39213 0.39678 0.40045 0.40127 0.40309 0.40900 0.41643 0.42810 0.42906 0.43574 0.43862 0.44134 0.46323 0.47091 0.47686 0.49808 0.49827 0.49974 0.51649 0.51699 0.52008 0.52115 0.54810 0.55870 0.56702 0.58398 0.58618 0.59503 0.60665 0.61547 0.62596 0.63166 0.64398 0.64898 0.66446 0.66490 0.68215 0.69899 0.70482 0.73243 0.75403 0.76302 0.79751 0.80698 0.83960 0.85475 0.88912 0.90969 0.91663 0.92798 0.93923 0.95482 0.96508 0.96955 0.98568 0.98719 1.00024 1.00216 1.01510 1.02894 1.04977 1.05965 1.09609 1.10253 1.13015 1.14968 1.16707 1.17334 1.18208 1.19638 1.21815 1.23065 1.24697 1.25615 1.28528 1.29680 1.32460 1.39696 1.41004 1.44459 1.46031 1.49911 1.51631 22.26201 22.42042 22.49374 22.49652 22.55436 22.57183 22.60646 22.62158 22.62773 22.64617 22.67223 22.67908 22.70619 22.72417 22.74021 22.75919 22.77363 22.78151 22.79478 22.80368 22.82130 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 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 -0.765626 0.364929 -0.083004 0.152644 0.400757 0.316896 0.453327 -0.652619 -0.624770 0.400101 0.423286 -0.428898 -0.419227 -0.468227 -0.478744 -0.250699 -0.262769 -0.431746 -0.437516 -0.243062 -0.246121 0.241982 0.241972 0.243629 0.226500 0.237480 0.219596 0.239404 0.239793 0.227014 0.225458 0.241163 0.241541 0.227776 0.227782 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 C C C C C C C C C C C C C C C C C C C C C -0.281673 0.364929 -0.083004 0.152644 0.400757 0.316896 0.453327 -0.408990 -0.398270 0.400101 0.423286 -0.191419 -0.199630 -0.228823 -0.238951 -0.023685 -0.037312 -0.190583 -0.195975 -0.015286 -0.018339 0.00000 1.98307348e-02 -2.09401815e-01 3.55666139e-05 4.14315350e+02 2.48353226e+00 2.54143843e+02 -5.65290457e-03 6.87750712e-03 8.73064788e+01 -20.5613 -10.7580 -0.7636 -0.0007 0.0005 0.0008 4.8314 57.9904 102.1717 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.5360 57.9894 102.1652 146.1938 151.7855 197.3421 220.0296 248.6271 282.1746 303.4588 308.9605 411.8709 432.0353 448.3078 456.4422 463.8987 476.4853 491.6849 502.4137 540.3684 557.2180 587.0493 594.8234 617.0212 634.3032 639.3905 701.7017 726.8490 757.0793 757.2235 764.8731 785.2126 786.9627 790.1067 818.9987 837.1841 857.0158 873.6551 896.5726 903.4205 911.8166 926.1611 931.9927 962.0738 971.8957 979.9823 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