Gaussian 09 GINC-KIMIK2109 CBGUSER 000146575 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.16469999999987 0 1 AuxInfo=1/0/N:19,14,16,15,13,12,17,18,9,11,7,8,10,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1/rA:31OO1NN2NN2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;;s3;s4s7;s8;s3s4s5;s6s9;s7;s11s12;s3;s9;s15;s6s16;s1s2;s18;s12;s13;s14;s14;s14;s15;s5;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9286.inp" -scrdir="/scratch/" chk=000146575.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146575 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 11 12 12 13 14 14 14 15 15 16 16 17 18 19 19 19 5 18 18 7 10 14 8 10 10 26 11 17 8 12 9 11 15 13 13 20 21 22 23 24 16 25 17 27 28 19 29 30 31 1.3905 1.3657 1.2239 1.3708 1.3666 1.4469 1.3786 1.3139 1.3542 1.0166 1.3457 1.3549 1.3903 1.3919 1.418 1.4133 1.4042 1.3932 1.4024 1.0839 1.0898 1.0932 1.0909 1.0933 1.3863 1.0867 1.3826 1.0837 1.0853 1.4989 1.0929 1.093 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 10 8 1 1 10 11 3 3 8 4 4 7 8 8 11 3 3 4 6 6 9 7 7 13 11 11 12 3 3 3 22 22 23 9 9 16 15 15 17 6 6 16 1 1 2 18 18 18 29 29 30 1 3 3 3 4 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 10 14 14 10 10 26 26 17 8 12 12 7 9 9 11 15 15 4 5 5 9 13 13 13 20 20 12 21 21 22 23 24 23 24 24 16 25 25 17 27 27 16 28 28 2 19 19 29 30 31 30 31 31 111.9813 107.7519 125.5362 126.7119 105.1724 122.2276 115.1996 122.4753 118.2535 104.6255 132.2817 123.0928 110.5626 130.8312 118.6062 119.9772 120.8306 119.1922 111.8876 119.5505 128.5619 121.0904 120.3858 118.5238 116.9125 122.6102 120.4773 122.8875 119.2213 117.8911 108.3487 110.7551 108.3465 109.3427 110.701 109.339 119.3902 121.2243 119.3855 117.6446 121.1639 121.1915 124.4291 114.9139 120.657 126.5991 109.3894 124.0114 109.8358 109.8389 109.3585 110.661 108.5718 108.5405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 5 5 10 10 14 14 7 7 14 14 7 7 7 10 10 10 10 10 8 8 1 1 26 26 17 17 11 11 3 3 12 12 3 3 8 8 4 4 7 7 8 8 15 15 8 8 11 11 6 6 9 9 7 7 20 20 9 9 25 25 15 15 27 27 1 1 1 2 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 5 5 18 18 7 7 7 7 10 10 10 10 14 14 14 14 14 14 8 8 10 10 10 10 10 10 11 11 17 17 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 10 26 2 19 8 12 8 12 4 5 4 5 22 23 24 22 23 24 7 9 3 5 3 4 3 4 9 13 16 28 4 9 4 9 13 20 13 20 11 15 11 15 6 13 6 13 16 25 16 25 12 21 12 21 11 21 11 21 17 27 17 27 6 28 6 28 29 30 31 29 30 31 -179.9958 3.5126 0.0804 179.9943 -0.0028 179.9982 -179.9339 0.067 0.0139 179.9547 179.944 -0.1152 -119.9615 -0.0365 119.8826 60.1203 -179.9547 -60.0356 0.0168 179.9917 -0.0187 -179.9528 -176.0407 3.889 0.196 -179.8743 0.0193 -179.9886 -0.0198 179.9913 -0.0086 -179.987 179.9906 0.0122 179.982 -0.0028 -0.0169 179.9983 -179.9752 0.0284 -0.0019 -179.9983 179.9895 -0.0027 -0.014 179.9938 -179.9957 -0.0072 0.0078 179.9963 -179.9948 0.0127 -0.0026 -179.9951 0.012 -179.9954 179.9971 -0.0103 -0.0075 179.9977 -179.9963 0.009 0.0139 -179.9978 -179.9914 -0.0031 -61.192 60.7396 179.7556 118.7246 -119.3438 -0.3278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8277 LenP2D= 27144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.74D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00192 0.00670 0.00786 0.01438 0.01961 0.01977 0.02032 0.02075 0.02100 0.02111 0.02120 0.02156 0.02157 0.02186 0.02244 0.02291 0.02311 0.02324 0.02660 0.03235 0.03508 0.04108 0.05145 0.07109 0.07552 0.07691 0.07711 0.09786 0.14408 0.14628 0.15481 0.15964 0.16003 0.16016 0.16106 0.16185 0.16411 0.16490 0.16559 0.17658 0.19522 0.22061 0.22268 0.22577 0.23188 0.23502 0.24186 0.24522 0.24954 0.25597 0.25771 0.26326 0.29277 0.31534 0.32990 0.34393 0.34467 0.34500 0.34501 0.34614 0.34877 0.34911 0.35226 0.35395 0.35519 0.35657 0.37441 0.38613 0.39699 0.41381 0.42256 0.43166 0.44111 0.44628 0.45739 0.46011 0.46433 0.46848 0.49211 0.49898 0.52265 0.53135 0.55427 0.55997 0.65251 0.87679 RFO step: Lambda=-2.39942880D-08. 1 2 0.00075622 0.00000049 0.00000045 0.00000009 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 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 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 2.94619 2.66190 2.36653 2.63915 2.65406 2.76845 2.64719 2.55963 2.64761 1.97073 2.62375 2.55154 2.70114 2.69193 2.70750 2.73895 2.69542 2.72897 2.63528 2.06879 2.06737 2.08530 2.08687 2.08025 2.64395 2.06816 2.70276 2.06821 2.07261 2.85482 2.08611 2.07801 2.08499 1.94959 1.85728 2.22611 2.19972 1.82286 1.89604 1.80875 1.95775 2.05329 1.84288 2.29801 2.14229 1.93117 2.25390 2.09802 2.04468 2.17062 2.06788 1.97014 2.10555 2.20446 2.12915 2.04964 2.10440 2.04760 2.12446 2.11112 2.12932 2.03468 2.11918 1.92098 1.94062 1.88576 1.90747 1.90776 1.90082 2.07439 2.07973 2.12907 2.07866 2.11617 2.08836 2.16301 2.02373 2.09645 2.13529 1.92634 2.22152 1.90597 1.94790 1.90280 1.91201 1.87823 1.91555 2.27598 0.19127 -0.04762 3.08498 -0.01963 3.12589 3.10936 -0.02832 0.00417 3.06714 -3.12506 -0.06209 -0.80689 1.30933 -2.88885 2.31974 -1.84722 0.23778 -0.02611 3.13037 0.01347 -3.04417 1.38842 -1.84309 -2.90586 0.14582 -0.00177 3.14074 0.00115 -3.14028 0.02904 -3.12592 -3.11603 0.01219 3.12716 -0.01308 -0.00994 3.13300 3.11796 -0.02199 -0.00750 3.13573 -3.13918 0.00146 0.00087 3.14151 3.14064 -0.00114 0.00071 -3.14107 3.14116 -0.00011 0.00048 -3.14079 0.00357 -3.13837 -3.13937 0.00188 -0.00132 3.14055 3.14046 -0.00086 0.00040 -3.14136 -3.14146 -0.00004 -2.08026 0.03632 2.15520 1.05178 -3.11482 -0.99594 -0.00007 0.00002 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 0.00009 0.00095 0.00073 -0.00019 -0.00040 -0.00008 0.00011 0.00021 0.00039 0.00011 0.00033 -0.00016 0.00005 -0.00113 -0.00112 -0.00110 -0.00079 -0.00078 -0.00077 0.00004 0.00003 -0.00009 -0.00032 -0.00041 -0.00016 -0.00018 0.00007 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00003 -0.00014 -0.00014 -0.00006 -0.00005 0.00015 0.00016 0.00003 0.00007 0.00002 0.00006 0.00004 0.00007 0.00001 0.00003 -0.00006 -0.00003 -0.00002 0.00001 -0.00003 -0.00007 -0.00005 -0.00009 -0.00006 -0.00001 -0.00007 -0.00002 0.00002 0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00090 0.00084 0.00098 0.00068 0.00061 0.00076 -0.00009 0.00007 0.00000 0.00001 0.00007 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00002 0.00000 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0.00011 -0.00005 0.00004 0.00001 0.00003 0.00001 -0.00006 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00016 0.00017 -0.00002 -0.00006 0.00019 0.00011 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00008 0.00003 0.00002 -0.00004 0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00006 -0.00008 0.00014 -0.00004 -0.00007 0.00007 -0.00003 -0.00001 0.00008 0.00103 0.00084 -0.00023 -0.00015 -0.00001 0.00016 0.00011 0.00028 0.00002 0.00033 -0.00009 0.00021 -0.00181 -0.00183 -0.00180 -0.00168 -0.00170 -0.00166 0.00001 -0.00001 -0.00002 -0.00035 -0.00049 -0.00014 -0.00024 0.00011 0.00000 -0.00003 -0.00003 0.00003 0.00000 0.00002 -0.00015 -0.00014 -0.00007 -0.00003 0.00013 0.00017 0.00006 0.00007 0.00004 0.00005 0.00003 0.00006 0.00002 0.00005 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 -0.00006 -0.00007 -0.00010 -0.00003 0.00000 -0.00007 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00002 -0.00005 0.00062 0.00052 0.00063 0.00070 0.00060 0.00071 2.94580 2.66200 2.36648 2.63926 2.65401 2.76849 2.64720 2.55966 2.64761 1.97067 2.62377 2.55155 2.70112 2.69190 2.70752 2.73896 2.69542 2.72899 2.63529 2.06879 2.06736 2.08532 2.08686 2.08023 2.64396 2.06816 2.70276 2.06821 2.07261 2.85482 2.08614 2.07800 2.08498 1.94960 1.85727 2.22594 2.19990 1.82285 1.89598 1.80894 1.95786 2.05329 1.84286 2.29799 2.14233 1.93119 2.25392 2.09799 2.04469 2.17063 2.06787 1.97016 2.10554 2.20447 2.12915 2.04963 2.10441 2.04761 2.12444 2.11114 2.12929 2.03469 2.11920 1.92100 1.94054 1.88579 1.90749 1.90772 1.90087 2.07440 2.07973 2.12906 2.07866 2.11615 2.08838 2.16300 2.02372 2.09646 2.13523 1.92626 2.22166 1.90593 1.94783 1.90287 1.91199 1.87822 1.91564 2.27702 0.19211 -0.04784 3.08483 -0.01964 3.12605 3.10946 -0.02804 0.00419 3.06747 -3.12515 -0.06187 -0.80871 1.30750 -2.89065 2.31806 -1.84892 0.23612 -0.02610 3.13037 0.01345 -3.04452 1.38793 -1.84323 -2.90610 0.14593 -0.00177 3.14071 0.00113 -3.14025 0.02904 -3.12590 -3.11618 0.01206 3.12709 -0.01311 -0.00982 3.13317 3.11802 -0.02192 -0.00747 3.13578 -3.13915 0.00152 0.00089 3.14156 3.14062 -0.00117 0.00070 -3.14109 3.14112 -0.00018 0.00041 -3.14089 0.00354 -3.13836 -3.13944 0.00184 -0.00133 3.14055 3.14046 -0.00084 0.00043 -3.14139 -3.14144 -0.00008 -2.07963 0.03684 2.15583 1.05249 -3.11423 -0.99524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000009 0.004063 0.000756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.089412e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 11 12 12 13 14 14 14 15 15 16 16 17 18 19 19 19 5 18 18 7 10 14 8 10 10 26 11 17 8 12 9 11 15 13 13 20 21 22 23 24 16 25 17 27 28 19 29 30 31 1.5591 1.4086 1.2523 1.3966 1.4045 1.465 1.4008 1.3545 1.4011 1.0429 1.3884 1.3502 1.4294 1.4245 1.4327 1.4494 1.4264 1.4441 1.3945 1.0948 1.094 1.1035 1.1043 1.1008 1.3991 1.0944 1.4302 1.0944 1.0968 1.5107 1.1039 1.0996 1.1033 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 7 7 10 8 1 1 10 11 3 3 8 4 4 7 8 8 11 3 3 4 6 6 9 7 7 13 11 11 12 3 3 3 22 22 23 9 9 16 15 15 17 6 6 16 1 1 2 18 18 18 29 29 30 1 3 3 3 4 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 10 14 14 10 10 26 26 17 8 12 12 7 9 9 11 15 15 4 5 5 9 13 13 13 20 20 12 21 21 22 23 24 23 24 24 16 25 25 17 27 27 16 28 28 2 19 19 29 30 31 30 31 31 111.7033 106.4144 127.5465 126.0349 104.4424 108.6351 103.6337 112.1711 117.6447 105.589 131.6661 122.7445 110.6479 129.1392 120.2076 117.1517 124.3673 118.4809 112.8805 120.6391 126.3062 121.9912 117.4356 120.5731 117.3189 121.7226 120.9584 122.0011 116.5787 121.4202 110.0638 111.1894 108.0462 109.29 109.3064 108.9087 118.8538 119.1597 121.9865 119.0983 121.2474 119.6544 123.9311 115.9511 120.1178 122.3429 110.3712 127.2836 109.2043 111.6062 109.0227 109.5503 107.6149 109.7531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 5 5 10 10 14 14 7 7 14 14 7 7 7 10 10 10 10 10 8 8 1 1 26 26 17 17 11 11 3 3 12 12 3 3 8 8 4 4 7 7 8 8 15 15 8 8 11 11 6 6 9 9 7 7 20 20 9 9 25 25 15 15 27 27 1 1 1 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 5 5 18 18 7 7 7 7 10 10 10 10 14 14 14 14 14 14 8 8 10 10 10 10 10 10 11 11 17 17 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 10 26 2 19 8 12 8 12 4 5 4 5 22 23 24 22 23 24 7 9 3 5 3 4 3 4 9 13 16 28 4 9 4 9 13 20 13 20 11 15 11 15 6 13 6 13 16 25 16 25 12 21 12 21 11 21 11 21 17 27 17 27 6 28 6 28 29 30 31 29 30 130.4043 10.959 -2.7282 176.7564 -1.1245 179.1002 178.153 -1.6223 0.2391 175.7344 -179.0525 -3.5572 -46.2316 75.019 -165.5189 132.9113 -105.838 13.624 -1.4962 179.3572 0.7716 -174.4182 79.5507 -105.6011 -166.4933 8.3549 -0.1017 179.9514 0.066 -179.9249 1.6641 -179.1018 -178.5354 0.6987 179.1729 -0.7495 -0.5698 179.5079 178.6461 -1.2598 -0.4299 179.6643 -179.8618 0.0835 0.0498 179.9951 179.9456 -0.0651 0.0409 -179.9698 179.975 -0.0063 0.0272 -179.9541 0.2043 -179.8153 -179.8727 0.1077 -0.0757 179.94 179.9353 -0.049 0.0229 -179.9865 -179.9926 -0.002 -119.1901 2.081 123.484 60.2626 -178.4663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.16469999999987 AuxInfo=1/0/N:19,14,16,15,13,12,17,18,9,11,7,8,10,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1/rA:31OO1NN2NN2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;;s3;s4s7;s8;s3s4s5;s6s9;s7;s11s12;s3;s9;s15;s6s16;s1s2;s18;s12;s13;s14;s14;s14;s15;s5;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314320 0.000000 3.641180 4.768567 0.000000 2.919489 4.947246 2.220926 0.000000 1.390486 2.633773 2.350915 2.403816 0.000000 7.854676 9.789283 5.477348 4.936176 7.158875 0.000000 4.609293 6.044862 1.370762 2.275956 3.490302 4.135393 0.000000 4.237936 6.101239 2.185033 1.378622 3.471901 3.688049 1.390309 0.000000 5.458050 7.451390 3.527786 2.543165 4.841301 2.402614 2.414855 1.418006 0.000000 2.403253 3.986244 1.366582 1.313877 1.354194 5.816852 2.211071 2.138928 3.535651 0.000000 6.682828 8.525098 4.133559 3.780844 5.891445 1.345718 2.789825 2.451688 1.413284 4.539555 0.000000 5.987705 7.295179 2.526623 3.602392 4.816752 3.675330 1.391939 2.446162 2.830321 3.585345 2.455522 0.000000 6.868709 8.424183 3.718147 4.149459 5.846395 2.376728 2.381423 2.787110 2.412272 4.522703 1.393248 1.402360 0.000000 4.287546 4.703782 1.446850 3.614590 2.899430 6.591338 2.505555 3.596019 4.870647 2.514931 5.255335 3.151616 4.530224 0.000000 5.735589 7.926865 4.634199 3.043421 5.444671 2.794071 3.707578 2.454310 1.404240 4.286282 2.430060 4.234505 3.693172 6.050040 0.000000 7.101198 9.309129 5.891400 4.426785 6.829522 2.421921 4.823796 3.713023 2.409243 5.652361 2.774014 5.053647 4.167058 7.267773 1.386307 0.000000 8.001440 10.104030 6.184475 5.156929 7.524931 1.354915 4.935821 4.134657 2.716956 6.243497 2.317970 4.773492 3.603293 7.441295 2.368991 1.382610 0.000000 1.365668 1.223907 4.628163 4.260178 2.284745 9.192505 5.757571 5.542698 6.803133 3.563987 7.994198 7.098640 8.085853 4.933286 7.099268 8.461768 9.365498 0.000000 2.339000 2.407690 5.940261 5.144883 3.604175 10.028073 6.948145 6.506955 7.628307 4.741249 8.922703 8.325345 9.191649 6.386235 7.671709 8.969057 10.019138 1.498904 0.000000 6.530327 7.542132 2.900069 4.451775 5.248498 4.539941 2.176831 3.434921 3.914100 4.167711 3.429884 1.083926 2.164127 3.003325 5.318201 6.106241 5.729438 7.516020 8.839202 0.000000 7.923029 9.394985 4.639257 5.236735 6.854634 2.614371 3.364792 3.876791 3.401334 5.553473 2.147353 2.141019 1.089753 5.254362 4.573260 4.805836 3.963123 9.114537 10.253134 2.462074 0.000000 4.188097 4.341517 2.069827 3.988686 2.892441 7.231767 3.189512 4.148363 5.449529 2.818755 5.903640 3.877323 5.223939 1.093165 6.559668 7.804908 8.038675 4.671630 6.122139 3.716420 5.944347 0.000000 5.349258 5.766355 2.098124 4.305455 3.961037 6.402188 2.631877 3.949288 5.034321 3.391218 5.119124 2.752934 4.148032 1.090905 6.338025 7.436119 7.406138 6.024106 7.475124 2.260241 4.684751 1.781870 0.000000 4.222779 4.337686 2.069881 3.987910 2.892831 7.231126 3.189134 4.147539 5.448664 2.818254 5.902993 3.877157 5.223600 1.093275 6.558597 7.803873 8.037796 4.696949 6.167463 3.716699 5.944144 1.798664 1.781920 0.000000 5.099036 7.372254 4.740196 2.767734 5.055270 3.880721 4.090278 2.709681 2.175972 4.081206 3.426048 4.892893 4.583833 6.187024 1.086682 2.140358 3.357817 6.438924 6.851668 5.964437 5.536651 6.615922 6.647815 6.614764 0.000000 2.042188 2.195692 2.595235 3.308515 1.016565 7.843556 3.916144 4.202935 5.612526 2.084602 6.533202 5.117134 6.294805 2.589913 6.343567 7.719949 8.325167 2.360998 3.842526 5.348491 7.234288 2.412055 3.678175 2.411595 6.024831 0.000000 7.578856 9.850587 6.789050 5.115877 7.482574 3.394736 5.805410 4.605889 3.402357 6.398978 3.857113 6.118835 5.250313 8.197773 2.156676 1.083731 2.153626 8.915227 9.258369 7.178574 5.866054 8.699914 8.433488 8.698789 2.480418 8.422017 0.000000 9.058872 11.180447 7.249319 6.233467 8.607665 2.062166 5.977702 5.218350 3.801190 7.328741 3.271962 5.702824 4.437519 8.479441 3.365282 2.149346 1.085286 10.424072 11.036497 6.598725 4.593546 9.081379 8.391006 9.080511 4.272204 9.410437 2.497269 0.000000 2.614758 3.100539 6.173392 5.142025 3.914567 9.914954 7.077208 6.509493 7.537928 4.913601 8.869403 8.461119 9.238333 6.749506 7.461053 8.712998 9.817711 2.133733 1.092880 9.044335 10.311649 6.650990 7.824608 6.457313 6.586532 4.294293 8.931705 10.808085 0.000000 2.611346 3.103818 6.146707 5.161317 3.912263 9.919254 7.057322 6.513349 7.549747 4.910108 8.867728 8.431944 9.218881 6.702494 7.495243 8.748989 9.838477 2.133839 1.092969 9.002733 10.286324 6.353066 7.771699 6.654000 6.637823 4.270063 8.981056 10.830596 1.797744 0.000000 3.277489 2.546155 6.752552 6.160886 4.404335 11.072689 7.847584 7.505827 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AuxInfo=1/0/N:19,14,16,15,13,12,17,18,9,11,7,8,10,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1/rA:31OO1NN2NN2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;;s3;s4s7;s8;s3s4s5;s6s9;s7;s11s12;s3;s9;s15;s6s16;s1s2;s18;s12;s13;s14;s14;s14;s15;s5;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332367 0.000000 3.135813 4.977757 0.000000 3.396753 4.237465 2.299238 0.000000 1.559057 2.684333 2.437438 2.458636 0.000000 8.047637 9.193016 5.572830 5.024091 7.296401 0.000000 4.300557 5.970882 1.396579 2.327574 3.575543 4.200344 0.000000 4.396512 5.577731 2.250886 1.400834 3.547126 3.751421 1.429381 0.000000 5.739704 6.733358 3.612750 2.559066 4.919036 2.482082 2.481265 1.432748 0.000000 2.406150 3.777316 1.404468 1.354497 1.401052 5.915301 2.243102 2.177947 3.585532 0.000000 6.731103 7.995163 4.184498 3.810016 5.974826 1.388430 2.813886 2.459431 1.449387 4.581809 0.000000 5.560676 7.362038 2.573863 3.681152 4.937741 3.714852 1.424509 2.505005 2.921065 3.650272 2.482861 0.000000 6.630460 8.238291 3.763811 4.220203 5.956793 2.420920 2.407766 2.837924 2.513048 4.583483 1.444110 1.394531 0.000000 3.357164 5.461120 1.465001 3.703738 2.981306 6.715293 2.567164 3.686328 4.988777 2.557259 5.344096 3.237973 4.608603 0.000000 6.404101 6.952002 4.775600 3.123556 5.575890 2.866154 3.816437 2.528728 1.426354 4.401911 2.471213 4.345758 3.799798 6.214424 0.000000 7.774229 8.304880 6.017473 4.515045 6.970051 2.454502 4.910239 3.777394 2.432717 5.768995 2.793120 5.126960 4.237056 7.416335 1.399118 0.000000 8.461738 9.295906 6.303344 5.264195 7.681757 1.350218 5.016166 4.211336 2.782982 6.366603 2.343178 4.823885 3.650110 7.582448 2.439140 1.430240 0.000000 1.408615 1.252311 4.452043 4.178117 2.457458 8.992857 5.526412 5.368461 6.608660 3.480924 7.740789 6.839583 7.813010 4.754307 7.029647 8.389921 9.241838 0.000000 2.397486 2.478417 5.447624 5.404108 3.808614 9.939394 6.503907 6.464787 7.666138 4.694327 8.707154 7.701175 8.696535 5.546156 8.115622 9.427602 10.225613 1.510704 0.000000 5.874105 7.864593 2.930742 4.533001 5.366966 4.591515 2.206284 3.498940 4.015811 4.226848 3.477806 1.094754 2.171149 3.074910 5.440410 6.190924 5.788554 7.230131 7.989331 0.000000 7.623795 9.304961 4.717199 5.314163 6.992841 2.585813 3.419600 3.930571 3.477006 5.636704 2.167036 2.175362 1.094004 5.380706 4.637473 4.815866 3.932055 8.837082 9.663618 2.528011 0.000000 4.408625 6.415158 2.114981 4.336528 3.837386 6.701498 2.823784 4.083521 5.246235 3.330933 5.383960 3.115298 4.473715 1.103495 6.544368 7.652865 7.671166 5.787173 6.617872 2.721107 5.108691 0.000000 3.521211 5.806160 2.129623 4.280791 3.606141 6.988455 3.011542 4.183122 5.412388 3.197896 5.651770 3.456334 4.813855 1.104322 6.666594 7.821555 7.911551 4.906110 5.416041 3.132065 5.492838 1.800658 0.000000 2.868921 4.846248 2.087395 3.962046 2.514663 7.600937 3.409705 4.292193 5.679683 2.646411 6.216658 4.264983 5.605654 1.100823 6.782767 8.063277 8.372110 4.179003 5.008347 4.156636 6.423434 1.797987 1.794224 0.000000 6.007790 6.220312 4.882289 2.843690 5.177589 3.960492 4.195801 2.777672 2.180244 4.196892 3.463833 5.004300 4.687175 6.346710 1.094424 2.185759 3.449060 6.446733 7.577644 6.085697 5.605706 6.794369 6.847349 6.755004 0.000000 2.069956 2.077157 3.311238 2.603944 1.042866 7.610119 4.264366 3.910186 5.151365 2.037961 6.363243 5.674257 6.554065 4.001730 5.552489 6.945316 7.822015 2.354745 3.853809 6.218499 7.624383 4.805139 4.641024 3.515198 4.967933 0.000000 8.452572 8.730476 6.946433 5.236595 7.657300 3.423243 5.916205 4.695900 3.438601 6.551418 3.886192 6.209117 5.329628 8.374636 2.178068 1.094448 2.189142 8.928267 9.964652 7.278744 5.877543 8.651741 8.796962 8.958704 2.546594 7.505941 0.000000 9.545368 10.342517 7.379221 6.351279 8.775531 2.078965 6.070414 5.307008 3.879636 7.463331 3.321709 5.764519 4.499153 8.631930 3.434401 2.196074 1.096776 10.304685 11.266416 6.668630 4.573107 8.679199 8.936663 9.443963 4.364565 8.897127 2.522077 0.000000 3.124519 2.824675 6.232196 6.279193 4.420303 10.945925 7.383536 7.390238 8.634521 5.487432 9.689705 8.589098 9.642809 6.177305 9.081415 10.414658 11.236992 2.144298 1.103924 8.819855 10.610367 7.200727 6.083361 5.490563 8.504103 4.400788 10.936508 12.287477 0.000000 2.424727 3.350545 5.169426 5.502963 3.978410 9.743716 6.217646 6.379638 7.597867 4.683517 8.494428 7.286122 8.333299 5.095876 8.201200 9.489476 10.152317 2.171368 1.099638 7.461297 9.235907 6.167612 4.770604 4.658017 7.797769 4.291340 10.113528 11.190238 1.800080 0.000000 3.150293 2.803906 6.051847 5.679796 4.470645 10.049497 6.955613 6.744671 7.814696 5.205432 8.900033 8.152414 9.023804 6.334402 8.110820 9.360753 10.223402 2.141524 1.103329 8.532269 9.994793 7.427510 6.173256 5.906185 7.516319 4.372048 9.808920 11.224585 1.781335 1.801840 0.000000 0.8096988 0.1903995 0.1627335 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8292 LenP2D= 27101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.27D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -870.528002012793 -869.652086418173 0.875915594620 -870.363305878232 -0.711219460059 -870.767438822942 -0.404132944710 -870.826809951358 -0.059371128416 -870.859639485541 -0.032829534183 -870.864588340668 -0.004948855127 -870.864898927327 -0.000310586659 -870.864965568125 -0.000066640799 -870.864981368180 -0.000015800055 -870.864986352524 -0.000004984343 -870.864988308104 -0.000001955580 -870.865024311304 -0.000036003200 -870.865024521164 -0.000000209860 -870.865024532542 -0.000000011378 -870.865024678353 -0.000000145811 -870.865024688288 -0.000000009935 -870.865024689066 -0.000000000778 -870.865024689142 -0.000000000075 -870.865024689146 -0.000000000005 -870.865024689 20 8.684337891629e+02 -4.715251017423e+03 1.634022412716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754591. IVT= 158996 IEndB= 158996 NGot= 2818572288 MDV= 2553786778 LenX= 2553786778 LenY= 2553740541 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95764688e+00 4.82519504e-01 7.26433824e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 7 7 7 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 0.020926928 -0.017004901 0.001444032 -0.005637817 0.046990528 -0.002177461 -0.012562259 0.039017124 0.000455832 0.001729963 -0.044382901 -0.000708762 -0.005656975 0.031899468 -0.002115870 0.036508189 -0.012339055 0.000082075 0.007257123 0.004391101 -0.000195854 0.019415778 -0.007250877 0.000307542 -0.028456543 -0.022910381 -0.000441274 -0.002853019 -0.012202647 0.000846529 -0.010386508 -0.004604221 -0.000144929 0.019470657 0.002643559 0.000006002 -0.004285843 0.046757982 0.000542587 -0.005430190 -0.005223804 -0.000142599 -0.003398773 -0.016622784 -0.000196314 -0.016762326 -0.017492101 -0.000353279 0.028400807 0.026862601 0.000559678 -0.027433335 -0.043251845 0.001459005 -0.002560523 -0.001912794 0.000298028 0.000122601 0.007557113 0.000072103 0.004958754 -0.001024751 0.000064308 -0.006962925 0.007419290 0.005533175 0.002915194 0.003403680 0.000051309 -0.006764025 0.007613117 -0.005373193 -0.007394046 0.000703965 -0.000051642 -0.008461196 0.002287819 -0.000328125 0.002228159 -0.006687505 -0.000065385 0.007898115 -0.002527488 0.000030708 0.003268702 -0.007346427 -0.002149819 0.003206833 -0.007108062 0.002901391 -0.003301499 0.002345197 -0.000209799 0.046990528 0.014573589 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -870.905313773935 -870.905322937308 -0.000009163374 -870.905322934125 0.000000003183 -870.905322941954 -0.000000007829 -870.905322943723 -0.000000001769 -870.905322944185 -0.000000000462 -870.905322944184 0.000000000001 -870.905322944206 -0.000000000022 -870.905322944 8 8.669216846617e+02 -4.680761999707e+03 1.617896224466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754591. IVT= 158996 IEndB= 158996 NGot= 2818572288 MDV= 2553786778 LenX= 2553786778 LenY= 2553740541 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.843294 -18.779554 -14.076029 -14.071672 -14.007182 -13.998529 -10.046583 -10.003211 -9.958148 -9.951084 -9.946041 -9.942269 -9.936468 -9.929513 -9.928116 -9.924926 -9.921312 -9.916811 -9.916003 -1.032016 -0.967379 -0.947801 -0.865486 -0.841392 -0.826027 -0.768674 -0.735819 -0.700262 -0.694615 -0.674142 -0.659154 -0.597156 -0.584911 -0.558757 -0.542390 -0.534496 -0.502271 -0.490066 -0.470683 -0.455226 -0.447917 -0.442893 -0.435121 -0.429811 -0.420601 -0.411963 -0.391587 -0.386126 -0.385361 -0.380137 -0.376818 -0.365762 -0.364585 -0.355200 -0.344172 -0.339762 -0.323122 -0.311613 -0.294350 -0.281457 -0.260691 -0.251493 -0.241316 -0.233888 -0.218834 -0.204074 -0.200866 -0.094006 -0.076217 -0.060193 -0.045693 -0.014482 0.022584 0.042087 0.067022 0.071760 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13271 0.85889 0.98164 0.91227 1.10054 1.15214 1.06413 0.32653 0.35148 0.35646 1.13254 0.85917 0.97676 0.86057 1.17292 1.12554 1.07663 0.42215 0.38046 0.24609 1.15918 0.83100 0.82776 0.70895 0.98431 1.00285 1.10295 0.08431 0.14358 0.33437 1.15981 0.83024 0.88811 0.76985 0.90357 1.06261 0.93985 -0.07728 0.26890 0.29322 1.15974 0.83041 0.87680 0.83752 0.90552 1.18390 0.82522 0.11470 0.38579 0.16406 1.15979 0.83026 0.89049 0.76009 1.03164 0.98579 0.89350 0.11024 0.09665 0.26116 1.17429 0.81392 0.75916 0.32566 0.82430 0.91765 0.86528 -0.07512 -0.02157 0.13010 1.17427 0.81381 0.75480 0.44549 0.89702 0.88079 0.83762 -0.09211 0.19928 0.21454 1.17431 0.81380 0.75386 0.45232 0.90983 0.89580 0.81652 -0.23827 -0.06201 0.11084 1.17428 0.81423 0.77459 0.24580 0.86535 0.83653 0.86690 -0.05454 0.20133 0.19523 1.17437 0.81383 0.76031 0.43256 0.86367 0.89428 0.82050 0.09586 0.05536 0.17955 1.17433 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-0.252832 -0.179255 -0.038887 -0.283663 -0.019610 0.286307 -0.125523 0.372996 0.080314 -0.090290 -0.342517 -0.311239 -0.635579 -0.329987 -0.181609 -0.374166 0.285207 -0.738626 0.242034 0.261299 0.234619 0.244056 0.279216 0.279019 0.340761 0.229820 0.239784 0.254989 0.253219 0.256924 0.00000 -9.84648163e-01 7.28124597e-01 -9.74673895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5027 1.8507 -2.4774 3.9782 -107.9243 -97.7526 -111.0675 -8.7573 15.4628 -1.9869 -2.3428 7.8289 -5.4860 -8.7573 15.4628 -1.9869 -83.3472 32.5037 -57.8638 25.9222 -33.3143 -62.6007 2.5904 5.6271 -30.7807 -35.3342 -6301.1481 -1307.5012 -501.2268 -157.8070 293.4638 -85.1026 142.9019 -96.1325 184.0840 -1264.6970 -1223.1176 -307.7513 112.4390 40.6966 -16.5089 0 -870.9053229 4.416E-9 1.627E-5 -1.7418441,5.8205815,-4.0787374,-6.5108328,11.4962353,-1.4772216 C01 [X(C13H12N4O2)] -0.9846482 0.7281246 -0.9746739 @ 0.000063683 0.000040487 0.000046457 0.000012155 0.000011288 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-0.000005438 0.000004495 0.000006792 -0.000001264 0.000007142 0.000010009 -0.000005313 0.000001715 0.000003914 244.16469999999987 AuxInfo=1/0/N:19,14,16,15,13,12,17,18,9,11,7,8,10,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1/rA:31OO1NN2NN2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;;s3;s4s7;s8;s3s4s5;s6s9;s7;s11s12;s3;s9;s15;s6s16;s1s2;s18;s12;s13;s14;s14;s14;s15;s5;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000146575 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H12N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.16469999999987 0 1 AuxInfo=1/0/N:19,14,16,15,13,12,17,18,9,11,7,8,10,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1/rA:31OO1NN2NN2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;;s3;s4s7;s8;s3s4s5;s6s9;s7;s11s12;s3;s9;s15;s6s16;s1s2;s18;s12;s13;s14;s14;s14;s15;s5;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2265.inp" -scrdir="/scratch/" chk=000146575-Freq.chk nprocshared=8 mem=21GB #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 000146575 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000041 0.093272 0.018525 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.615946e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1325.0387551698 214 504 214 67 67 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 31 31 31 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 0 244.16469999999987 AuxInfo=1/0/N:19,14,16,15,13,12,17,18,9,11,7,8,10,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1/rA:31OO1NN2NN2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;;s3;s4s7;s8;s3s4s5;s6s9;s7;s11s12;s3;s9;s15;s6s16;s1s2;s18;s12;s13;s14;s14;s14;s15;s5;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332367 0.000000 3.135813 4.977757 0.000000 3.396753 4.237465 2.299238 0.000000 1.559058 2.684333 2.437438 2.458635 0.000000 8.047638 9.193015 5.572830 5.024091 7.296401 0.000000 4.300558 5.970882 1.396579 2.327574 3.575544 4.200344 0.000000 4.396513 5.577731 2.250885 1.400834 3.547126 3.751421 1.429381 0.000000 5.739705 6.733358 3.612751 2.559067 4.919036 2.482081 2.481266 1.432748 0.000000 2.406150 3.777316 1.404468 1.354497 1.401052 5.915302 2.243103 2.177948 3.585533 0.000000 6.731103 7.995162 4.184498 3.810016 5.974826 1.388430 2.813885 2.459431 1.449387 4.581809 0.000000 5.560676 7.362037 2.573863 3.681152 4.937741 3.714853 1.424508 2.505005 2.921066 3.650272 2.482862 0.000000 6.630460 8.238292 3.763812 4.220203 5.956793 2.420920 2.407766 2.837924 2.513049 4.583483 1.444111 1.394531 0.000000 3.357164 5.461120 1.465001 3.703738 2.981306 6.715293 2.567164 3.686328 4.988777 2.557259 5.344096 3.237972 4.608603 0.000000 6.404102 6.952002 4.775600 3.123556 5.575890 2.866154 3.816437 2.528728 1.426353 4.401911 2.471213 4.345759 3.799798 6.214424 0.000000 7.774229 8.304880 6.017472 4.515045 6.970050 2.454502 4.910238 3.777394 2.432716 5.768995 2.793119 5.126960 4.237056 7.416334 1.399118 0.000000 8.461739 9.295906 6.303344 5.264195 7.681757 1.350218 5.016166 4.211336 2.782982 6.366604 2.343178 4.823886 3.650110 7.582448 2.439140 1.430241 0.000000 1.408616 1.252311 4.452043 4.178118 2.457458 8.992857 5.526413 5.368461 6.608661 3.480925 7.740789 6.839583 7.813011 4.754307 7.029648 8.389921 9.241839 0.000000 2.397486 2.478418 5.447624 5.404108 3.808615 9.939394 6.503907 6.464788 7.666139 4.694327 8.707154 7.701175 8.696536 5.546156 8.115623 9.427603 10.225613 1.510704 0.000000 5.874105 7.864593 2.930742 4.533001 5.366967 4.591515 2.206285 3.498940 4.015811 4.226848 3.477806 1.094754 2.171149 3.074910 5.440410 6.190924 5.788554 7.230131 7.989332 0.000000 7.623795 9.304961 4.717199 5.314163 6.992841 2.585813 3.419600 3.930571 3.477006 5.636704 2.167036 2.175363 1.094003 5.380706 4.637472 4.815866 3.932055 8.837082 9.663618 2.528010 0.000000 4.408625 6.415157 2.114981 4.336527 3.837386 6.701499 2.823785 4.083520 5.246235 3.330932 5.383960 3.115297 4.473715 1.103495 6.544368 7.652865 7.671166 5.787173 6.617872 2.721108 5.108691 0.000000 3.521211 5.806160 2.129623 4.280791 3.606141 6.988455 3.011543 4.183122 5.412388 3.197896 5.651770 3.456333 4.813855 1.104322 6.666594 7.821554 7.911551 4.906110 5.416040 3.132065 5.492839 1.800658 0.000000 2.868921 4.846248 2.087396 3.962046 2.514663 7.600937 3.409705 4.292194 5.679684 2.646411 6.216658 4.264983 5.605655 1.100823 6.782766 8.063277 8.372110 4.179003 5.008347 4.156636 6.423434 1.797987 1.794224 0.000000 6.007791 6.220312 4.882289 2.843690 5.177589 3.960492 4.195800 2.777672 2.180244 4.196892 3.463833 5.004300 4.687175 6.346710 1.094424 2.185758 3.449059 6.446734 7.577645 6.085697 5.605706 6.794369 6.847349 6.755004 0.000000 2.069957 2.077157 3.311238 2.603944 1.042866 7.610120 4.264366 3.910187 5.151365 2.037961 6.363243 5.674257 6.554066 4.001730 5.552490 6.945315 7.822015 2.354745 3.853809 6.218500 7.624384 4.805139 4.641024 3.515198 4.967933 0.000000 8.452573 8.730476 6.946433 5.236595 7.657300 3.423243 5.916205 4.695900 3.438600 6.551419 3.886191 6.209117 5.329628 8.374636 2.178069 1.094448 2.189142 8.928268 9.964653 7.278744 5.877543 8.651741 8.796962 8.958705 2.546595 7.505941 0.000000 9.545368 10.342516 7.379221 6.351279 8.775531 2.078964 6.070414 5.307008 3.879635 7.463331 3.321709 5.764520 4.499153 8.631930 3.434400 2.196074 1.096776 10.304685 11.266416 6.668629 4.573107 8.679199 8.936663 9.443962 4.364565 8.897127 2.522077 0.000000 3.124519 2.824675 6.232196 6.279193 4.420304 10.945925 7.383537 7.390239 8.634522 5.487432 9.689705 8.589098 9.642809 6.177305 9.081415 10.414657 11.236992 2.144297 1.103923 8.819856 10.610368 7.200727 6.083361 5.490563 8.504103 4.400788 10.936508 12.287476 0.000000 2.424727 3.350545 5.169426 5.502962 3.978410 9.743717 6.217647 6.379639 7.597868 4.683518 8.494428 7.286123 8.333300 5.095876 8.201200 9.489476 10.152317 2.171368 1.099637 7.461297 9.235907 6.167612 4.770604 4.658017 7.797769 4.291339 10.113528 11.190238 1.800080 0.000000 3.150293 2.803906 6.051847 5.679796 4.470646 10.049497 6.955613 6.744671 7.814697 5.205433 8.900033 8.152414 9.023805 6.334402 8.110820 9.360753 10.223403 2.141524 1.103329 8.532269 9.994793 7.427509 6.173255 5.906185 7.516320 4.372048 9.808921 11.224585 1.781335 1.801839 0.000000 C13H12N4O2 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 0 244.16469999999987 AuxInfo=1/0/N:19,14,16,15,13,12,17,18,9,11,7,8,10,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,18.1/rA:31OO1NN2NN2C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;s1;;s3;s4s7;s8;s3s4s5;s6s9;s7;s11s12;s3;s9;s15;s6s16;s1s2;s18;s12;s13;s14;s14;s14;s15;s5;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8096989 0.1903995 0.1627335 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= 9591 NPrTT= 49890 LenC2= 8292 LenP2D= 27101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.27D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -870.610861469716 -870.391880730731 0.218980738985 -870.769845843581 -0.377965112851 -870.810340000814 -0.040494157233 -870.885763131987 -0.075423131172 -870.903646776982 -0.017883644995 -870.905104288489 -0.001457511508 -870.905251755039 -0.000147466550 -870.905295603394 -0.000043848354 -870.905342601734 -0.000046998341 -870.905342141447 0.000000460287 -870.905342927714 -0.000000786266 -870.905342963220 -0.000000035507 -870.905343004469 -0.000000041249 -870.905343007909 -0.000000003440 -870.905343008327 -0.000000000418 -870.905343008361 -0.000000000034 -870.905343008385 -0.000000000024 -870.905343008 18 8.669215415551e+02 -4.680761702828e+03 1.617896063095e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754943. IVT= 159348 IEndB= 159348 NGot= 2818572288 MDV= 2553786426 LenX= 2553786426 LenY= 2553740189 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604941. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 9.03D+02 2.19D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 2.47D+02 2.67D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 1.72D+00 1.03D-01. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 1.01D-03 3.26D-03. 77 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 1.39D-07 4.60D-05. 16 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 1.85D-11 3.02D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 2.39D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 467 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.128 13.299 191.897 -7.796 10.755 95.620 582.714 30.055 422.045 -41.494 45.112 167.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1559.800S 2017-07-20T20:46:07.000+02:00 -18.84329 -18.77955 -14.07603 -14.07168 -14.00718 -13.99854 -10.04658 -10.00322 -9.95815 -9.95108 -9.94604 -9.94227 -9.93648 -9.92951 -9.92811 -9.92493 -9.92132 -9.91682 -9.91600 -1.03201 -0.96738 -0.94780 -0.86549 -0.84139 -0.82603 -0.76867 -0.73582 -0.70026 -0.69462 -0.67414 -0.65916 -0.59716 -0.58491 -0.55876 -0.54239 -0.53450 -0.50227 -0.49007 -0.47068 -0.45523 -0.44792 -0.44290 -0.43513 -0.42981 -0.42060 -0.41196 -0.39159 -0.38613 -0.38536 -0.38014 -0.37682 -0.36576 -0.36459 -0.35520 -0.34417 -0.33976 -0.32312 -0.31161 -0.29435 -0.28146 -0.26069 -0.25149 -0.24132 -0.23389 -0.21883 -0.20408 -0.20087 -0.09401 -0.07622 -0.06019 -0.04570 -0.01448 0.02258 0.04208 0.06702 0.07176 0.08741 0.09503 0.10610 0.10962 0.11910 0.12579 0.13152 0.13207 0.13421 0.13902 0.14479 0.15611 0.16187 0.16217 0.17224 0.17803 0.18528 0.19796 0.20455 0.20807 0.21172 0.22294 0.23468 0.24033 0.24423 0.25558 0.25745 0.26042 0.26331 0.27642 0.28273 0.29136 0.29413 0.30151 0.31217 0.31595 0.32680 0.33262 0.33700 0.34714 0.34872 0.35985 0.36559 0.36870 0.37378 0.37602 0.38464 0.39333 0.39535 0.40238 0.41302 0.41920 0.42740 0.44571 0.44953 0.45762 0.47094 0.47959 0.48893 0.50757 0.51184 0.54974 0.55427 0.55689 0.57047 0.57842 0.58735 0.60349 0.61668 0.61898 0.63586 0.63973 0.64958 0.65382 0.67079 0.68183 0.69415 0.72011 0.73330 0.73954 0.75189 0.78689 0.80168 0.82816 0.84720 0.85688 0.86499 0.88728 0.89333 0.91487 0.93777 0.95184 0.95813 0.97555 0.99003 1.01145 1.02148 1.04997 1.05245 1.06591 1.09719 1.10122 1.12134 1.12446 1.14162 1.14660 1.17089 1.19037 1.21202 1.23835 1.24856 1.36965 1.42204 1.43127 1.44666 1.49262 1.53075 1.61642 1.69063 22.28947 22.33688 22.45178 22.48139 22.52562 22.54934 22.58574 22.58838 22.60985 22.65441 22.71030 22.73289 22.78184 31.45036 31.49698 31.55097 31.55753 41.46219 41.49510 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 O O N N N N 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 -0.236814 -0.252869 -0.179229 -0.038889 -0.283678 -0.019502 0.286294 -0.125423 0.372993 0.080160 -0.090443 -0.342569 -0.311171 -0.635496 -0.329944 -0.181595 -0.374250 0.285336 -0.738644 0.242055 0.261278 0.234595 0.244042 0.279200 0.279010 0.340794 0.229832 0.239789 0.254989 0.253228 0.256920 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 O O N N N N C C C C C C C C C C C C C -0.236814 -0.252869 -0.179229 -0.038889 0.057115 -0.019502 0.286294 -0.125423 0.372993 0.080160 -0.090443 -0.100514 -0.049892 0.122341 -0.050933 0.048237 -0.134461 0.285336 0.026493 0.00000 1.00874786e+00 1.00246148e+00 6.53503009e-01 3.14127755e+02 1.32991720e+01 1.91897460e+02 -7.79576801e+00 1.07549946e+01 9.56199099e+01 0.0005 0.0006 0.0008 0.5311 4.0474 5.8052 24.5719 39.8537 49.3976 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5329 39.8481 49.3765 54.6978 93.2854 109.6653 143.3938 164.7524 175.3545 198.9466 207.2969 241.2389 283.7165 307.5932 331.4483 369.1291 415.3731 424.5403 452.2316 511.0255 524.9661 549.8166 562.5247 573.9539 574.8110 604.2666 655.1679 667.1963 674.9676 715.5450 721.3778 769.7116 789.5991 829.0846 830.5751 839.3260 862.1417 877.4244 943.5345 965.5391 967.1881 990.5775 994.6316 998.2129 1026.2915 1040.3905 1056.2789 1126.2695 1130.5587 1148.4397 1171.9841 1184.7027 1216.7388 1233.4617 1259.4084 1305.4040 1340.0668 1350.3108 1370.0646 1384.6491 1396.3370 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