Gaussian 09 GINC-KIMIK2067 CBGUSER 000270824 EM64L-G09RevD.01 16-Mar-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 339.2343031999998 0 1 AuxInfo=1/0/N:16,13,14,18,19,17,23,24,22,12,15,10,21,11,20,2,8,9,5,6,7,3,4,1/E:(4,5)(7,8)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1,23.1/rA:35SFO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;;s6s7;s8;s1;s10s11;s10;s11;;s13s14;s15;s15;s15;s5s8;s9;s17s20;s18s21;s19s21;s12;s13;s14;s8;s16;s17;s18;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3750.inp" -scrdir="/scratch/" chk=000270824.chk nprocshared=4 mem=3GB #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 000270824 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 32 19 16 16 16 16 16 14 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 2 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 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 1 1 1 1 5 6 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 21 21 22 23 24 2 3 4 11 20 9 9 10 20 28 21 12 13 12 14 25 16 26 16 27 17 18 19 29 22 30 23 31 24 32 22 23 24 33 34 35 1.581 1.4322 1.4297 1.727 1.2175 1.2196 1.2195 1.4304 1.4132 1.0229 1.4819 1.4094 1.4111 1.3959 1.3951 1.0954 1.393 1.0995 1.4012 1.095 1.474 1.4052 1.4064 1.092 1.3393 1.1024 1.3947 1.0911 1.3938 1.0917 1.49 1.4027 1.4036 1.0899 1.0965 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 10 10 20 6 6 7 8 8 12 1 1 12 10 10 11 10 10 16 11 11 16 17 17 18 13 13 14 15 15 22 15 15 23 15 15 24 5 5 8 9 9 23 17 17 20 18 18 21 19 19 21 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 4 11 4 11 11 20 28 28 7 21 21 12 13 13 12 14 14 11 25 25 16 26 26 16 27 27 18 19 19 14 29 29 22 30 30 23 31 31 24 32 32 8 22 22 23 24 24 20 33 33 21 34 34 21 35 35 103.4282 103.6011 101.7055 123.1118 110.7279 111.3474 125.6602 115.5056 118.834 125.0655 117.4551 117.4793 117.43 122.7107 119.8592 118.9149 120.0778 121.0062 119.3929 120.6337 119.9712 119.6517 120.2333 120.1149 119.3944 120.7341 119.8696 120.6848 119.1369 120.1745 120.6945 119.5707 119.7347 123.5471 115.4944 120.9567 120.1011 120.0866 119.8094 120.0923 120.1456 119.7613 122.1154 123.9391 113.9455 119.3572 119.3489 121.2939 119.5781 122.3363 118.0833 119.167 120.9935 119.8395 119.1686 121.0104 119.8208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 4 20 20 28 28 10 10 28 28 6 6 7 7 8 8 13 13 8 8 12 12 1 1 14 14 1 1 12 12 10 10 26 26 11 11 27 27 18 18 19 19 17 17 19 19 17 17 18 18 15 15 30 30 15 15 31 31 15 15 32 32 5 5 8 8 9 9 24 24 9 9 23 23 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 11 11 11 11 11 11 10 10 10 10 20 20 20 20 21 21 21 21 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 24 12 14 12 14 12 14 12 13 12 13 5 22 5 22 23 24 23 24 11 25 11 25 16 26 16 26 10 25 10 25 16 27 16 27 14 29 14 29 13 29 13 29 22 30 22 30 23 31 23 31 24 32 24 32 20 33 20 33 21 34 21 34 21 35 21 35 17 33 17 33 18 34 18 34 19 35 19 35 -92.7012 87.6664 16.6877 -162.9446 157.4936 -22.1388 179.4366 -0.6852 -0.4326 179.4455 -0.206 179.7908 179.6593 -0.3439 0.181 -179.9042 -179.867 0.0479 179.8289 0.3703 -0.0529 -179.5115 -179.62 0.2929 0.2553 -179.8317 -179.8743 -0.4121 -0.2455 179.2167 179.9618 0.4658 0.3373 -179.1587 -0.1643 179.7721 179.9227 -0.1409 -0.1296 179.9342 179.3709 -0.5654 -50.7008 129.7796 130.0062 -49.5134 -179.4309 -0.0432 -0.1452 179.2425 179.8221 -0.5163 0.5254 -179.813 -179.6021 -0.1549 -0.1077 179.3395 -0.2743 179.7879 -179.6637 0.3985 -0.4742 179.6675 179.8629 0.0046 -0.5168 -179.9874 179.4865 0.0159 -179.762 0.1766 0.3249 -179.7365 -179.8627 -0.0026 0.0504 179.9105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 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= 14535 NPrTT= 75227 LenC2= 10383 LenP2D= 32628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.89D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00608 0.00894 0.01260 0.01318 0.01402 0.01517 0.01616 0.01752 0.01791 0.01846 0.01917 0.01963 0.01978 0.02041 0.02059 0.02063 0.02068 0.02090 0.02096 0.02101 0.02112 0.02115 0.02121 0.02126 0.02145 0.02186 0.02872 0.04912 0.09410 0.10001 0.13958 0.15507 0.15883 0.15991 0.15999 0.16000 0.16000 0.16002 0.16002 0.16015 0.16068 0.16128 0.19015 0.21458 0.21896 0.22011 0.22191 0.22864 0.23091 0.23230 0.23711 0.24547 0.24665 0.24790 0.24980 0.25000 0.25004 0.25016 0.25026 0.25055 0.26780 0.27664 0.30341 0.33452 0.33496 0.33981 0.34039 0.34071 0.34190 0.34240 0.34386 0.34591 0.34667 0.34757 0.35002 0.37046 0.38046 0.41032 0.41279 0.41513 0.41830 0.42906 0.43871 0.44222 0.44971 0.45009 0.45549 0.45921 0.46097 0.46850 0.51888 0.57811 0.62964 0.82040 0.88042 0.95588 0.96821 1.04984 RFO step: Lambda=-7.05135562D-07. 1 2 0.00119745 0.00000082 0.00000040 0.00000012 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 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 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 3.51313 3.03862 3.03299 3.53558 2.39814 2.44060 2.43977 2.67424 2.66044 1.93327 2.80495 2.68590 2.69363 2.64372 2.65160 2.07196 2.66489 2.06216 2.67164 2.06628 2.77336 2.69765 2.69503 2.06811 2.58393 2.07859 2.65168 2.06839 2.65655 2.07044 2.81372 2.67262 2.66693 2.07509 2.06548 2.06527 1.84536 1.84850 1.70325 2.13909 1.92854 1.94147 2.23657 2.01838 2.02823 2.16850 2.05705 2.05764 2.04737 2.15284 2.08297 2.03709 2.06423 2.18182 2.05556 2.12737 2.10018 2.09637 2.07402 2.11277 2.02560 2.12300 2.13456 2.15178 2.06377 2.06764 2.12403 2.07867 2.08047 2.22617 2.03909 2.01793 2.11171 2.09688 2.07459 2.11752 2.07950 2.08616 2.14909 2.15296 1.98114 2.07559 2.07831 2.12929 2.09015 2.12486 2.06818 2.07316 2.12876 2.08127 2.06706 2.12959 2.08653 -1.61141 1.54082 0.30824 -2.82272 2.74500 -0.38595 -3.12891 0.01420 0.00888 -3.13119 -0.00448 3.13545 3.14093 -0.00233 -0.00089 3.14011 3.14072 -0.00146 3.13914 0.01073 -0.00391 -3.13232 -3.13626 -0.00047 0.00688 -3.14052 -3.12904 -0.00042 0.00111 3.12974 3.12885 -0.00395 -0.00114 -3.13395 -0.00709 3.13824 3.14044 0.00259 0.00411 -3.14123 3.13685 -0.00849 -0.00946 3.13161 3.13398 -0.00812 -3.13921 0.00110 0.00052 3.14083 3.13970 -0.00201 -0.00013 3.14135 3.13855 -0.00262 -0.00253 3.13948 -0.00024 3.14066 -3.14056 0.00034 -0.00054 -3.14154 3.14117 0.00017 0.00158 -3.14041 -3.13834 0.00285 3.14052 -0.00040 -0.00046 -3.14138 -3.14014 0.00088 0.00085 -3.14132 -0.00039 0.00000 0.00000 0.00027 0.00013 0.00004 0.00003 -0.00002 -0.00007 0.00000 -0.00014 0.00007 -0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00002 0.00012 -0.00001 0.00001 0.00007 0.00003 0.00000 0.00002 -0.00002 -0.00004 0.00000 0.00003 0.00001 -0.00002 0.00012 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00002 0.00002 -0.00006 0.00000 0.00006 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00003 -0.00005 -0.00004 0.00010 -0.00007 0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00005 0.00004 0.00001 0.00010 -0.00009 -0.00001 -0.00001 0.00000 0.00001 0.00009 -0.00006 -0.00003 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00004 0.00001 -0.00005 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00042 -0.00014 -0.00014 0.00017 0.00004 0.00006 0.00005 0.00002 -0.00008 0.00002 -0.00019 -0.00001 -0.00004 -0.00012 -0.00011 -0.00002 -0.00009 0.00005 -0.00003 -0.00001 0.00004 0.00000 -0.00014 -0.00001 0.00001 -0.00004 -0.00007 -0.00008 -0.00005 -0.00002 -0.00017 -0.00008 -0.00008 -0.00008 0.00001 0.00002 -0.00007 -0.00011 -0.00009 0.00005 0.00007 0.00008 -0.00011 0.00003 0.00008 0.00009 -0.00003 -0.00007 0.00005 -0.00009 0.00003 -0.00005 -0.00006 0.00011 -0.00010 0.00001 0.00009 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00008 0.00008 -0.00004 -0.00001 0.00005 -0.00008 -0.00003 0.00011 -0.00003 0.00007 -0.00004 -0.00004 -0.00001 0.00005 -0.00007 -0.00010 0.00017 -0.00004 -0.00009 0.00013 -0.00004 0.00007 -0.00004 -0.00009 0.00004 0.00005 -0.00005 0.00002 0.00003 -0.00023 -0.00024 -0.00032 -0.00033 -0.00009 -0.00010 -0.00057 -0.00026 -0.00039 -0.00008 -0.00009 0.00029 -0.00027 0.00011 -0.00026 -0.00023 -0.00011 -0.00009 0.00036 0.00008 0.00006 -0.00022 -0.00028 -0.00028 0.00004 0.00004 -0.00018 0.00010 -0.00017 0.00011 0.00017 0.00005 0.00016 0.00004 -0.00004 0.00002 -0.00004 0.00001 -0.00005 -0.00011 0.00007 0.00001 0.00020 0.00069 0.00007 0.00055 0.00012 0.00015 0.00025 0.00028 -0.00011 -0.00007 -0.00024 -0.00019 0.00038 0.00020 -0.00010 -0.00029 -0.00014 -0.00010 -0.00016 -0.00013 0.00010 -0.00001 0.00006 -0.00005 -0.00023 -0.00005 -0.00061 -0.00044 0.00002 -0.00002 -0.00001 -0.00004 0.00000 0.00011 0.00003 0.00013 -0.00100 -0.00016 -0.00016 0.00083 0.00017 0.00008 0.00008 0.00001 -0.00012 0.00000 -0.00021 0.00013 0.00001 0.00000 -0.00005 -0.00002 0.00009 -0.00005 0.00020 -0.00001 -0.00007 0.00006 0.00006 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00007 0.00004 -0.00003 0.00025 0.00008 0.00006 -0.00001 -0.00003 0.00005 -0.00010 -0.00015 0.00009 -0.00003 0.00008 -0.00008 -0.00010 0.00019 -0.00023 0.00004 0.00018 -0.00003 -0.00003 0.00006 -0.00018 -0.00013 0.00032 -0.00022 0.00006 0.00016 0.00004 -0.00010 0.00006 -0.00017 0.00013 0.00004 0.00021 -0.00021 0.00000 -0.00003 -0.00001 0.00004 0.00020 -0.00018 -0.00003 -0.00006 0.00012 -0.00006 0.00005 -0.00001 -0.00004 -0.00009 0.00010 -0.00001 0.00010 0.00006 -0.00016 0.00005 -0.00002 -0.00003 0.00014 -0.00006 -0.00008 0.00003 0.00005 -0.00008 -0.00102 -0.00093 -0.00104 -0.00096 -0.00085 -0.00077 -0.00019 -0.00104 0.00002 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0.00002 -0.00011 0.00010 -0.00024 -0.00019 0.00043 -0.00033 0.00007 0.00025 0.00006 -0.00008 0.00002 -0.00018 0.00014 0.00004 0.00021 -0.00029 0.00008 -0.00007 -0.00002 0.00009 0.00012 -0.00021 0.00009 -0.00009 0.00019 -0.00010 0.00001 -0.00002 0.00001 -0.00016 0.00000 0.00016 0.00007 -0.00003 -0.00003 0.00001 0.00006 -0.00007 0.00005 -0.00002 -0.00003 -0.00002 0.00007 -0.00005 -0.00125 -0.00117 -0.00136 -0.00129 -0.00095 -0.00088 -0.00076 -0.00130 -0.00037 -0.00091 0.00032 0.00064 -0.00007 0.00025 -0.00040 -0.00044 -0.00037 -0.00041 -0.00029 -0.00039 0.00023 0.00013 0.00030 0.00041 -0.00025 -0.00014 -0.00001 0.00009 -0.00009 0.00000 -0.00011 0.00006 -0.00003 0.00014 0.00012 0.00002 0.00001 -0.00010 0.00002 0.00012 -0.00016 -0.00005 0.00190 0.00108 0.00180 0.00098 -0.00005 0.00003 0.00004 0.00013 0.00005 0.00010 -0.00005 0.00001 -0.00054 -0.00016 0.00027 0.00065 -0.00006 -0.00007 -0.00014 -0.00015 0.00007 -0.00011 0.00001 -0.00016 -0.00032 -0.00068 -0.00064 -0.00100 0.00005 0.00005 0.00009 0.00009 -0.00005 0.00012 -0.00009 0.00008 3.51172 3.03833 3.03270 3.53659 2.39834 2.44074 2.43990 2.67427 2.66024 1.93329 2.80455 2.68601 2.69360 2.64360 2.65144 2.07192 2.66489 2.06216 2.67182 2.06626 2.77333 2.69771 2.69495 2.06811 2.58393 2.07853 2.65158 2.06837 2.65656 2.07045 2.81352 2.67278 2.66693 2.07506 2.06548 2.06525 1.84534 1.84830 1.70301 2.13923 1.92858 1.94163 2.23637 2.01831 2.02850 2.16836 2.05707 2.05775 2.04739 2.15272 2.08307 2.03685 2.06404 2.18224 2.05523 2.12744 2.10044 2.09643 2.07395 2.11279 2.02541 2.12314 2.13460 2.15199 2.06348 2.06772 2.12396 2.07865 2.08057 2.22629 2.03888 2.01802 2.11162 2.09707 2.07449 2.11753 2.07948 2.08617 2.14893 2.15295 1.98130 2.07565 2.07828 2.12925 2.09016 2.12492 2.06811 2.07321 2.12874 2.08124 2.06703 2.12967 2.08648 -1.61265 1.53965 0.30688 -2.82401 2.74405 -0.38683 -3.12968 0.01290 0.00851 -3.13210 -0.00416 3.13609 3.14086 -0.00208 -0.00129 3.13968 3.14035 -0.00186 3.13885 0.01034 -0.00368 -3.13219 -3.13596 -0.00006 0.00663 -3.14066 -3.12905 -0.00033 0.00102 3.12974 3.12874 -0.00390 -0.00117 -3.13381 -0.00697 3.13826 3.14045 0.00249 0.00412 -3.14111 3.13670 -0.00854 -0.00757 3.13269 3.13579 -0.00714 -3.13926 0.00113 0.00057 3.14096 3.13975 -0.00191 -0.00017 3.14136 3.13802 -0.00278 -0.00225 3.14013 -0.00030 3.14060 -3.14070 0.00020 -0.00047 3.14154 3.14118 0.00001 0.00126 -3.14109 -3.13898 0.00185 3.14057 -0.00035 -0.00038 -3.14130 -3.14019 0.00100 0.00076 -3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000393 0.000049 0.004600 0.001197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.196072e-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 1 1 1 1 5 6 7 8 8 8 9 10 10 11 11 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 21 21 22 23 24 2 3 4 11 20 9 9 10 20 28 21 12 13 12 14 25 16 26 16 27 17 18 19 29 22 30 23 31 24 32 22 23 24 33 34 35 1.8591 1.608 1.605 1.8709 1.269 1.2915 1.2911 1.4151 1.4078 1.023 1.4843 1.4213 1.4254 1.399 1.4032 1.0964 1.4102 1.0912 1.4138 1.0934 1.4676 1.4275 1.4261 1.0944 1.3674 1.0999 1.4032 1.0945 1.4058 1.0956 1.489 1.4143 1.4113 1.0981 1.093 1.0929 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 10 10 20 6 6 7 8 8 12 1 1 12 10 10 11 10 10 16 11 11 16 17 17 18 13 13 14 15 15 22 15 15 23 15 15 24 5 5 8 9 9 23 17 17 20 18 18 21 19 19 21 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 4 11 4 11 11 20 28 28 7 21 21 12 13 13 12 14 14 11 25 25 16 26 26 16 27 27 18 19 19 14 29 29 22 30 30 23 31 31 24 32 32 8 22 22 23 24 24 20 33 33 21 34 34 21 35 35 105.7313 105.9115 97.5891 122.5608 110.4971 111.2383 128.146 115.6449 116.2088 124.2456 117.8605 117.8939 117.3059 123.3486 119.3455 116.7164 118.2716 125.0089 117.7748 121.8892 120.3317 120.1133 118.8328 121.053 116.0582 121.6387 122.3011 123.2877 118.2454 118.4668 121.698 119.0993 119.2024 127.5499 116.8312 115.6189 120.9921 120.1425 118.8654 121.3252 119.1465 119.5283 123.1336 123.3553 113.511 118.9224 119.0785 121.9991 119.7567 121.7454 118.4979 118.7831 121.9689 119.248 118.4336 122.0168 119.5496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2 2 3 3 4 4 20 20 28 28 10 10 28 28 6 6 7 7 8 8 13 13 8 8 12 12 1 1 14 14 1 1 12 12 10 10 26 26 11 11 27 27 18 18 19 19 17 17 19 19 17 17 18 18 15 15 30 30 15 15 31 31 15 15 32 32 5 5 8 8 9 9 24 24 9 9 23 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 11 11 11 11 11 11 10 10 10 10 20 20 20 20 21 21 21 21 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 12 14 12 14 12 14 12 13 12 13 5 22 5 22 23 24 23 24 11 25 11 25 16 26 16 26 10 25 10 25 16 27 16 27 14 29 14 29 13 29 13 29 22 30 22 30 23 31 23 31 24 32 24 32 20 33 20 33 21 34 21 34 21 35 21 35 17 33 17 33 18 34 18 34 19 35 19 -92.3268 88.2826 17.6607 -161.7298 157.277 -22.1135 -179.2735 0.8134 0.509 -179.4041 -0.2567 179.648 179.9618 -0.1335 -0.0512 179.9152 179.9502 -0.0834 179.8593 0.6145 -0.224 -179.4687 -179.6943 -0.0271 0.3942 -179.9385 -179.2808 -0.0238 0.0638 179.3209 179.2701 -0.2266 -0.0653 -179.5619 -0.4063 179.8081 179.9339 0.1483 0.2353 -179.9793 179.7283 -0.4863 -0.5423 179.4281 179.5641 -0.4655 -179.8634 0.0629 0.03 179.9563 179.8916 -0.1152 -0.0072 179.986 179.8259 -0.1503 -0.1448 179.879 -0.0136 179.9468 -179.9409 0.0196 -0.031 180.0029 179.9758 0.0097 0.0907 -179.9323 -179.8138 0.1632 179.9388 -0.0228 -0.0265 -179.9881 -179.9167 0.0502 0.0485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 339.2343031999998 AuxInfo=1/0/N:16,13,14,18,19,17,23,24,22,12,15,10,21,11,20,2,8,9,5,6,7,3,4,1/E:(4,5)(7,8)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1,23.1/rA:35SFO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;;s6s7;s8;s1;s10s11;s10;s11;;s13s14;s15;s15;s15;s5s8;s9;s17s20;s18s21;s19s21;s12;s13;s14;s8;s16;s17;s18;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.580993 0.000000 1.432163 2.366911 0.000000 1.429732 2.367865 2.516414 0.000000 6.891957 7.380834 7.189197 7.804944 0.000000 14.000115 14.434533 13.388469 15.259723 9.210140 0.000000 14.520840 14.789495 14.067597 15.798521 9.189199 2.164137 0.000000 5.116721 5.650397 5.129386 6.247620 2.304142 9.383595 9.694082 0.000000 13.705799 14.063252 13.196776 14.971355 8.573347 1.219609 1.219474 8.932633 0.000000 4.005937 4.602213 4.335284 5.009126 2.897334 10.808602 11.098639 1.430355 10.352993 0.000000 1.726990 2.567082 2.604681 2.612329 5.244473 12.951981 13.350049 3.709466 12.572538 2.421987 0.000000 2.694839 3.388338 2.934758 3.848738 4.289794 11.566457 11.987173 2.426861 11.196797 1.409395 1.395883 0.000000 4.523999 5.087596 5.201940 5.220561 2.778288 11.589322 11.735215 2.493676 11.053472 1.411066 2.797027 2.440856 0.000000 2.709906 3.353705 3.866011 2.989154 5.187763 13.608452 13.884321 4.235790 13.154918 2.806436 1.395056 2.429184 2.428265 0.000000 9.955413 10.373065 9.706070 11.135405 4.309057 4.947068 4.947354 4.913772 4.264923 6.279208 8.622993 7.308661 6.836141 9.038504 0.000000 4.008110 4.568600 5.004430 4.376664 4.115001 12.969815 13.124936 3.752748 12.444389 2.424153 2.414181 2.801954 1.393020 1.401169 8.229033 0.000000 8.781501 9.224326 8.677188 9.903181 2.835121 6.396793 6.390363 3.668504 5.738847 4.956101 7.350853 6.095223 5.400722 7.660982 1.474043 6.791031 0.000000 10.214622 10.751254 9.790669 11.403489 5.176857 4.128737 4.724476 5.380525 3.766561 6.780983 9.012193 7.659118 7.497187 9.562195 1.405201 8.874260 2.502289 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12.930674 12.208511 13.866818 6.491066 3.651752 2.775751 7.419893 2.496209 8.758863 11.112688 9.809562 9.254426 11.556331 2.468759 10.658759 3.788132 2.837961 1.405786 6.259461 1.411278 5.001771 2.471284 0.000000 2.886333 3.612185 2.613781 4.371231 4.924018 11.258262 12.083019 2.669790 11.061629 2.206542 2.169936 1.096436 3.465386 3.463587 7.264796 3.925377 6.171224 7.292489 8.587716 4.075505 9.705769 4.814396 8.591150 9.726078 0.000000 5.733655 6.268488 6.454671 6.502740 2.157385 11.419345 11.395941 2.738969 10.746654 2.173217 3.863011 3.439569 1.091247 3.456349 6.443674 2.183366 4.976563 7.301025 7.253784 2.765667 9.262446 4.246001 8.684341 8.647909 4.364381 0.000000 2.951299 3.589937 4.447287 2.748344 6.352317 14.902492 15.283756 5.375347 14.456262 3.961605 2.184966 3.469539 3.466119 1.093428 10.243774 2.201466 8.847405 10.740791 11.295038 6.377422 12.997230 7.738417 12.134720 12.634862 4.352317 4.373808 0.000000 5.153096 5.695429 4.892067 6.551926 3.231410 9.136177 9.807996 1.023043 8.834275 2.074225 3.924720 2.532959 3.382608 4.788961 4.935351 4.531302 3.859225 5.055916 6.256338 2.073845 7.440448 2.494122 6.405073 7.400036 2.332702 3.744456 5.858307 0.000000 4.989226 5.513388 6.212932 5.180744 4.662344 13.867786 13.899958 4.660221 13.233174 3.443208 3.388891 3.923899 2.165060 2.169385 8.930103 1.094398 7.466007 9.716245 9.758402 5.146100 11.749050 6.631895 11.112697 11.153187 5.019771 2.505425 2.532221 5.498323 0.000000 9.166913 9.618039 9.197125 10.342144 2.466719 7.172459 6.828734 3.984174 6.312976 5.104693 7.519167 6.373192 5.320663 7.725475 2.195670 6.698928 1.099942 3.504128 2.653282 2.599413 4.855886 2.092880 4.659186 4.057908 6.617676 4.617721 8.771835 4.406540 7.117897 0.000000 9.336280 9.741388 8.725132 10.785004 5.220254 4.821485 5.766828 4.802339 4.651025 6.207093 8.245922 6.850692 7.197336 9.052654 2.192057 8.548749 2.796724 1.094546 3.449704 4.269622 3.414268 2.813826 2.156369 3.932466 6.450444 7.034108 10.138354 4.322281 9.345756 3.878748 0.000000 11.476163 11.890280 11.396067 12.686338 4.806876 5.771263 4.840086 6.266747 4.659920 7.457695 9.870904 8.683463 7.683072 10.097795 2.180906 9.048510 2.675486 3.444255 1.095630 4.927166 3.415808 4.042217 3.925923 2.166759 8.826897 6.928366 11.140699 6.529299 9.405572 2.373062 4.356568 0.000000 7.348640 7.807054 6.947683 8.752748 3.383539 6.965632 7.604255 2.595061 6.625227 4.002524 6.112009 4.732306 5.010080 6.856818 2.848821 6.346979 2.157650 2.848223 4.246904 2.232264 5.232746 1.098089 4.212512 5.271243 4.487008 4.937283 7.945803 2.209987 7.168786 3.093187 2.207575 4.732533 0.000000 11.748909 12.110896 11.017790 13.216506 7.487632 2.422778 3.970138 7.308721 2.688466 8.716204 10.737117 9.339073 9.673228 11.563063 3.465350 11.039790 4.731156 2.188089 3.922828 6.678298 2.169197 5.190774 1.093004 3.448762 8.874972 9.435118 12.648328 6.819792 11.806008 5.642457 2.510502 5.018453 4.714261 0.000000 13.515349 13.901187 13.234161 14.813460 7.221137 3.975692 2.432022 8.351707 2.694029 9.655177 12.036504 10.761272 10.051831 12.407619 3.469190 11.443094 4.673602 3.930470 2.190825 7.127584 2.169664 5.955275 3.451301 1.092891 10.729689 9.371183 13.474563 8.397991 11.867485 4.754662 5.024864 2.525327 6.307756 4.333050 0.000000 0.6407690 0.0506589 0.0475654 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= 242 242 242 242 242 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 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 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 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= 14535 NPrTT= 75227 LenC2= 10278 LenP2D= 32157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.85D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 241 241 241 241 241 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1559.08147484884 -1558.30118595170 0.780288897141 -1553.46140446458 4.839781487117 -1559.48081616069 -6.019411696106 -1559.73678147238 -0.255965311693 -1559.84620370746 -0.109422235082 -1559.88999223073 -0.043788523268 -1559.89417111643 -0.004178885699 -1559.89476149893 -0.000590382500 -1559.89507340456 -0.000311905629 -1559.89516067139 -0.000087266837 -1559.89516609173 -0.000005420339 -1559.89516012847 0.000005963266 -1559.89516462240 -0.000004493932 -1559.89516136330 0.000003259095 -1559.89516578661 -0.000004423305 -1559.89516589881 -0.000000112200 -1559.89516591558 -0.000000016768 -1559.89516591612 -0.000000000538 -1559.89516591612 -0.000000000005 -1559.89516591615 -0.000000000025 -1559.89516592 21 1.556336598937e+03 -7.562644069401e+03 2.496588067385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240560 IEndB= 240560 NGot= 402653184 MDV= 402502435 LenX= 402502435 LenY= 402429094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.81350104e-01 1.28645374e+00 1.94596576e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 9 8 8 8 8 8 7 7 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 0.069007191 0.073567429 0.018923390 -0.019630566 0.012135994 -0.142201984 0.085709639 -0.176938245 0.029915483 -0.175824556 0.046449085 0.085858738 -0.002905652 0.069480458 0.011495252 0.019534299 -0.077403231 0.054832380 0.060197103 0.045797304 -0.060532898 -0.008997012 0.001548051 0.000140448 -0.065431917 0.026024962 0.004889491 0.017174358 -0.007029226 -0.000575697 0.039059217 0.038793508 0.006798636 0.005767146 -0.008101389 -0.002043196 0.010703641 0.014607076 0.002173160 -0.018331340 0.008941100 0.000904128 -0.012675826 0.006086933 0.001069356 -0.006392776 0.002847987 0.000918393 0.022479738 0.011292126 0.001097861 -0.002771145 -0.006593563 0.002726674 0.002006762 0.006699019 -0.001790416 0.002169924 -0.064859732 -0.010540873 -0.008877539 0.003468316 0.000527150 -0.023378741 -0.005952244 0.002162432 0.007267870 -0.012178706 0.006284939 0.012504022 0.003842105 -0.008460451 -0.000217228 -0.001306213 -0.000087967 -0.003436756 -0.006459443 -0.001112609 -0.000521267 -0.001564959 -0.000110023 0.002203740 0.000938975 0.000108744 -0.000646154 0.001045782 0.000182205 -0.006087952 -0.001821577 -0.003217885 -0.001707658 -0.000067944 0.001770852 -0.001050879 0.001698482 -0.000823331 0.002869578 -0.004888412 -0.001328341 0.000777719 0.001736400 -0.001440445 -0.000546982 -0.001836207 0.001486403 0.176938245 0.037922412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1560.01213734070 -1560.01218510165 -0.000047760942 -1560.01218310704 0.000001994605 -1560.01218624745 -0.000003140407 -1560.01229891750 -0.000112670051 -1560.01230202598 -0.000003108479 -1560.01229416761 0.000007858364 -1560.01230329301 -0.000009125399 -1560.01230374850 -0.000000455485 -1560.01230376679 -0.000000018293 -1560.01230376780 -0.000000001005 -1560.01230376791 -0.000000000112 -1560.01230376796 -0.000000000055 -1560.01230376800 -0.000000000037 -1560.01230377 14 1.553696134084e+03 -7.449164521703e+03 2.441995441803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240560 IEndB= 240560 NGot= 402653184 MDV= 402502435 LenX= 402502435 LenY= 402429094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.348073 -24.264283 -18.818826 -18.818312 -18.814359 -18.814350 -18.774820 -14.225129 -14.087591 -10.047611 -10.009055 -10.000259 -9.997174 -9.972227 -9.969940 -9.962533 -9.960924 -9.959874 -9.959171 -9.958510 -9.958098 -9.956924 -9.956793 -9.949363 -7.938801 -5.958686 -5.957205 -5.955883 -1.123554 -1.066849 -1.004077 -0.989703 -0.968505 -0.937201 -0.908376 -0.841593 -0.835569 -0.786627 -0.755939 -0.745474 -0.730662 -0.729492 -0.677227 -0.669793 -0.635596 -0.606584 -0.604958 -0.583389 -0.558174 -0.549436 -0.534262 -0.514773 -0.504906 -0.492204 -0.482883 -0.480907 -0.470592 -0.469479 -0.461525 -0.451161 -0.445201 -0.438654 -0.435356 -0.433207 -0.427462 -0.425134 -0.403520 -0.387089 -0.385905 -0.380005 -0.379020 -0.367423 -0.366541 -0.347334 -0.334387 -0.333396 -0.324292 -0.316623 -0.309962 -0.295766 -0.289806 -0.284768 -0.283059 -0.281389 -0.276224 -0.270457 -0.256040 -0.252321 -0.246068 -0.243139 -0.160985 -0.160776 -0.124385 -0.113336 -0.087307 -0.082536 -0.067391 -0.043526 -0.023473 -0.007526 0.002888 0.007949 0.035271 0.056610 0.063331 0.066581 0.073058 0.081747 0.088384 0.104998 0.115290 0.121535 0.124946 0.125973 0.133186 0.138587 0.151534 0.157032 0.163665 0.174400 0.178075 0.191594 0.203445 0.212071 0.218927 0.228455 0.229178 0.239292 0.244588 0.249065 0.250261 0.260231 0.270083 0.274213 0.281905 0.287145 0.288403 0.293093 0.296745 0.301139 0.312365 0.313030 0.315692 0.317761 0.324998 0.332804 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6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74109 1.22730 0.97832 1.00461 1.17512 0.53127 1.79723 1.79742 1.79503 0.20797 0.20818 0.20985 0.71557 0.71558 0.66175 0.32072 0.35878 0.46973 1.13116 0.86131 1.02649 0.95757 1.38826 1.38751 1.07074 0.54535 0.54630 0.42828 1.13290 0.85881 0.98898 1.01179 1.15165 0.97125 1.12863 0.44672 0.34927 0.44270 1.13291 0.85879 0.99040 1.01211 0.92794 1.19830 1.12287 0.32502 0.46712 0.43600 1.13251 0.85919 0.97315 0.86361 1.31883 1.02900 1.03041 0.45199 0.21259 0.38558 1.13277 0.85882 0.99213 0.93106 1.36612 0.88127 1.03657 0.44749 0.18769 0.36859 1.13277 0.85881 0.99219 0.93143 1.11171 1.13480 1.03728 0.30979 0.32399 0.36853 1.15915 0.83109 0.82376 0.76104 0.96752 0.98969 1.15966 0.13147 0.18201 0.48039 1.15966 0.83047 0.89496 0.64454 0.99774 0.94884 0.96201 0.16240 0.05912 0.31174 1.17439 0.81409 0.76797 0.29686 0.82156 0.94620 0.80233 -0.10988 -0.23942 0.19425 1.17445 0.81386 0.75513 0.59220 0.86878 0.84701 0.86121 -0.06972 -0.05402 0.26195 1.17429 0.81402 0.74423 0.59342 0.89982 0.94940 0.79224 0.06551 0.19718 0.22574 1.17438 0.81405 0.75681 0.56553 0.94817 0.92445 0.74317 0.06419 0.12995 0.21813 1.17437 0.81408 0.75431 0.55529 0.96886 0.88727 0.76286 0.17989 -0.04958 0.20696 1.17440 0.81390 0.76141 0.42893 0.91773 0.91985 0.75619 -0.13518 -0.36115 0.20687 1.17442 0.81409 0.75819 0.54071 0.91424 0.94351 0.74416 -0.05605 0.11648 0.23455 1.17443 0.81391 0.76178 0.55441 0.91893 0.96618 0.70785 -0.04183 0.16073 0.20515 1.17437 0.81400 0.75128 0.57493 0.93586 0.92282 0.75486 0.11982 0.06585 0.23359 1.17440 0.81400 0.75404 0.57505 0.91595 0.94518 0.74591 0.05145 0.15585 0.23713 1.17453 0.81404 0.79051 0.22622 0.88584 0.85666 0.74672 0.09938 0.02319 0.16007 1.17441 0.81397 0.77047 0.36902 0.79307 0.93878 0.83423 -0.08491 -0.20803 0.21988 1.17436 0.81397 0.74914 0.58093 0.91046 0.92465 0.78213 0.06409 0.12043 0.26697 1.17438 0.81400 0.75455 0.57152 0.91327 0.96243 0.73916 0.06914 0.15682 0.21202 1.17438 0.81401 0.75424 0.58025 0.95800 0.91973 0.73745 0.13750 0.08442 0.20857 0.50546 0.21126 0.50190 0.17357 0.50584 0.20389 0.49606 0.18567 0.51217 0.23725 0.50714 0.21755 0.51604 0.24869 0.51296 0.23465 0.51520 0.27238 0.50574 0.20389 0.50564 0.20214 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 S F O O O O O N N 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 1.084479 -0.342968 -0.482702 -0.471454 -0.256859 -0.202523 -0.201299 -0.485772 0.028525 0.531643 -0.050851 -0.455839 -0.338812 -0.254304 0.517050 -0.184299 -0.221535 -0.347398 -0.368968 0.222842 0.379104 -0.387151 -0.367289 -0.368530 0.283280 0.324533 0.290270 0.318266 0.250577 0.275309 0.235271 0.252386 0.212420 0.290371 0.292226 0.00000 4.72639504e-01 1.31303268e+00 1.48295182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2013 3.3374 0.3769 3.5670 -239.7001 -148.4397 -152.5220 -14.0768 -2.1626 -0.5962 -59.4795 31.7809 27.6986 -14.0768 -2.1626 -0.5962 -2.7470 71.0766 -11.1001 74.7447 328.2373 -9.7216 83.9670 10.9277 -10.7423 1.8212 -32248.2174 -1902.7297 -285.5126 -586.9778 115.6319 -350.2737 64.6300 73.6681 46.1762 -4497.1064 -4177.9269 -386.5651 6.1223 48.0928 -115.8121 0 -1560.0123038 5.715E-9 9.349E-5 -44.2215586,23.6283313,20.5932273,-10.4657689,-1.6078317,-0.4432671 C01 [X(C15H11F1N2O5S1)] 0.4726395 1.3130327 0.1482952 @ -0.000236150 -0.000278904 -0.000319206 0.000050323 0.000081889 0.000374814 0.000012510 -0.000000573 -0.000028379 -0.000004369 -0.000003228 -0.000017742 -0.000047320 0.000122890 -0.000016434 0.000016134 -0.000033289 -0.000003560 0.000034766 0.000007791 -0.000001029 0.000086657 0.000024437 0.000010115 -0.000172988 0.000088701 -0.000012887 0.000019108 0.000079604 -0.000051192 0.000260791 0.000353436 -0.000056202 -0.000039095 -0.000184265 0.000034325 0.000059482 0.000003535 0.000025058 -0.000163777 -0.000149035 -0.000001074 -0.000049786 0.000012470 0.000032058 0.000043651 0.000088645 -0.000003494 0.000020348 0.000004785 -0.000057025 0.000058565 -0.000054783 -0.000024857 -0.000018510 0.000016230 0.000009461 -0.000003984 -0.000140536 0.000061538 0.000286025 -0.000039837 -0.000007327 -0.000050932 0.000043050 -0.000005121 -0.000160409 -0.000023146 -0.000003868 -0.000010884 0.000040256 0.000010325 0.000008463 0.000011786 -0.000008989 -0.000003638 -0.000022466 0.000008588 0.000007283 0.000008402 0.000005409 -0.000032077 -0.000008922 0.000000589 0.000004766 0.000001166 0.000012161 0.000015898 -0.000022046 0.000009449 0.000016877 -0.000023235 0.000012979 -0.000001782 0.000015740 0.000013629 -0.000011974 -0.000007734 -0.000002141 0.000003065 -0.000000755 -0.000004852 0.000002963 -0.000012058 0.000004880 339.2343031999998 AuxInfo=1/0/N:16,13,14,18,19,17,23,24,22,12,15,10,21,11,20,2,8,9,5,6,7,3,4,1/E:(4,5)(7,8)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1,23.1/rA:35SFO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;;s6s7;s8;s1;s10s11;s10;s11;;s13s14;s15;s15;s15;s5s8;s9;s17s20;s18s21;s19s21;s12;s13;s14;s8;s16;s17;s18;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000270824 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H11FN2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.2343031999998 0 1 AuxInfo=1/0/N:16,13,14,18,19,17,23,24,22,12,15,10,21,11,20,2,8,9,5,6,7,3,4,1/E:(4,5)(7,8)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1,23.1/rA:35SFO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;;s6s7;s8;s1;s10s11;s10;s11;;s13s14;s15;s15;s15;s5s8;s9;s17s20;s18s21;s19s21;s12;s13;s14;s8;s16;s17;s18;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20705.inp" -scrdir="/scratch/" chk=000270824-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 000270824 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 32 19 16 16 16 16 16 14 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000397 0.000094 0.048695 0.015333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.916806e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1893.4606342185 270 632 270 90 90 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 0 339.2343031999998 AuxInfo=1/0/N:16,13,14,18,19,17,23,24,22,12,15,10,21,11,20,2,8,9,5,6,7,3,4,1/E:(4,5)(7,8)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1,23.1/rA:35SFO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;;s6s7;s8;s1;s10s11;s10;s11;;s13s14;s15;s15;s15;s5s8;s9;s17s20;s18s21;s19s21;s12;s13;s14;s8;s16;s17;s18;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.859069 0.000000 1.607971 2.768154 0.000000 1.604991 2.769145 2.817709 0.000000 7.092141 7.593049 7.411893 8.128701 0.000000 14.139938 14.485591 13.434739 15.593582 9.350051 0.000000 14.952383 15.312873 14.454235 16.336639 9.243091 2.282874 0.000000 5.210644 5.769698 5.247253 6.481987 2.354908 9.529543 9.974819 0.000000 13.944734 14.305243 13.370529 15.359766 8.623319 1.291509 1.291068 9.096510 0.000000 4.123303 4.757329 4.508397 5.257365 2.976011 10.944632 11.356410 1.415146 10.500703 0.000000 1.870948 2.806299 2.862322 2.872629 5.317250 13.060376 13.648438 3.692964 12.726553 2.414648 0.000000 2.794837 3.561154 3.102399 4.091785 4.376890 11.667998 12.300566 2.422431 11.355377 1.421317 1.398996 0.000000 4.642551 5.233693 5.404538 5.442966 2.886563 11.785881 11.955992 2.500442 11.214267 1.425406 2.771809 2.457165 0.000000 2.820678 3.538496 4.114853 3.170985 5.333977 13.810739 14.196062 4.282517 13.363513 2.868372 1.403164 2.485648 2.466288 0.000000 10.071205 10.491207 9.768846 11.404418 4.331685 5.036208 5.040547 4.966505 4.303604 6.327609 8.657793 7.344111 6.931173 9.156974 0.000000 4.121134 4.723112 5.232492 4.567086 4.241656 13.180792 13.365252 3.773956 12.622503 2.457121 2.389663 2.829549 1.410201 1.413774 8.341269 0.000000 8.881083 9.328667 8.735511 10.155326 2.868170 6.484510 6.466010 3.686364 5.770112 4.983745 7.363797 6.105476 5.489995 7.768221 1.467598 6.899319 0.000000 10.171774 10.574054 9.656174 11.585980 5.310673 4.176081 4.803969 5.365742 3.778834 6.779581 8.957175 7.580263 7.616123 9.647805 1.427536 9.007075 2.547825 0.000000 11.345329 11.754310 11.119956 12.631888 5.096462 4.799424 4.180612 6.166341 3.777508 7.464354 9.847457 8.580822 7.888286 10.224173 1.426149 9.287347 2.483703 2.452053 0.000000 6.567819 7.078103 6.649095 7.769915 1.269039 8.727072 8.916317 1.407846 8.146564 2.538864 4.946695 3.773821 3.069495 5.296979 3.877815 4.476266 2.471354 4.570236 4.938135 0.000000 12.578475 12.956317 12.078142 13.973521 7.141314 2.379685 2.379732 7.651244 1.484316 9.048281 11.304541 9.945343 9.735260 11.905452 2.819293 11.144252 4.285883 2.424933 2.420170 6.669546 0.000000 7.561382 8.031917 7.375469 8.875845 2.430083 7.253573 7.560343 2.423117 6.722455 3.796406 6.114489 4.810076 4.532375 6.646914 2.543524 5.929106 1.367355 3.086382 3.785916 1.488957 5.259047 0.000000 11.477122 11.856247 10.877959 12.910440 6.658076 2.773512 3.653098 6.760002 2.496777 8.174838 10.322301 8.936914 9.018195 11.042267 2.463690 10.410125 3.826056 1.403210 2.830308 5.967164 1.414287 4.486844 0.000000 12.539802 12.930675 12.208511 13.866817 6.491066 3.651752 2.775751 7.419892 2.496209 8.758863 11.112688 9.809562 9.254426 11.556331 2.468759 10.658758 3.788131 2.837961 1.405786 6.259461 1.411278 5.001771 2.471285 0.000000 2.886333 3.612185 2.613781 4.371231 4.924018 11.258261 12.083019 2.669790 11.061630 2.206542 2.169936 1.096436 3.465386 3.463587 7.264796 3.925377 6.171225 7.292490 8.587716 4.075505 9.705769 4.814396 8.591150 9.726078 0.000000 5.733654 6.268488 6.454671 6.502739 2.157384 11.419345 11.395941 2.738970 10.746654 2.173217 3.863011 3.439569 1.091247 3.456350 6.443673 2.183366 4.976563 7.301025 7.253784 2.765667 9.262446 4.246001 8.684340 8.647909 4.364381 0.000000 2.951299 3.589937 4.447287 2.748344 6.352317 14.902492 15.283756 5.375348 14.456262 3.961605 2.184967 3.469539 3.466120 1.093427 10.243774 2.201466 8.847406 10.740791 11.295038 6.377422 12.997229 7.738417 12.134720 12.634862 4.352317 4.373808 0.000000 5.153096 5.695430 4.892067 6.551925 3.231411 9.136176 9.807996 1.023042 8.834275 2.074225 3.924720 2.532960 3.382609 4.788962 4.935351 4.531303 3.859225 5.055916 6.256337 2.073845 7.440447 2.494122 6.405072 7.400036 2.332702 3.744456 5.858308 0.000000 4.989226 5.513388 6.212932 5.180744 4.662343 13.867785 13.899958 4.660221 13.233174 3.443208 3.388891 3.923899 2.165060 2.169386 8.930103 1.094398 7.466008 9.716245 9.758401 5.146099 11.749049 6.631894 11.112697 11.153186 5.019771 2.505425 2.532221 5.498324 0.000000 9.166912 9.618039 9.197125 10.342144 2.466720 7.172458 6.828734 3.984174 6.312975 5.104693 7.519167 6.373192 5.320663 7.725476 2.195669 6.698928 1.099941 3.504127 2.653281 2.599413 4.855884 2.092880 4.659186 4.057907 6.617676 4.617722 8.771836 4.406540 7.117897 0.000000 9.336279 9.741389 8.725132 10.785003 5.220254 4.821484 5.766828 4.802339 4.651026 6.207093 8.245922 6.850692 7.197335 9.052654 2.192058 8.548748 2.796724 1.094546 3.449704 4.269623 3.414268 2.813826 2.156369 3.932466 6.450444 7.034108 10.138354 4.322280 9.345756 3.878748 0.000000 11.476163 11.890280 11.396067 12.686337 4.806875 5.771263 4.840086 6.266747 4.659920 7.457694 9.870903 8.683463 7.683072 10.097795 2.180906 9.048509 2.675485 3.444255 1.095630 4.927166 3.415807 4.042216 3.925923 2.166759 8.826897 6.928366 11.140699 6.529298 9.405571 2.373061 4.356568 0.000000 7.348639 7.807054 6.947683 8.752747 3.383540 6.965632 7.604256 2.595061 6.625227 4.002524 6.112009 4.732306 5.010080 6.856818 2.848822 6.346979 2.157651 2.848224 4.246905 2.232264 5.232746 1.098090 4.212512 5.271243 4.487008 4.937283 7.945803 2.209987 7.168785 3.093188 2.207575 4.732533 0.000000 11.748908 12.110896 11.017789 13.216505 7.487633 2.422778 3.970139 7.308720 2.688467 8.716204 10.737117 9.339073 9.673227 11.563063 3.465350 11.039789 4.731156 2.188089 3.922829 6.678298 2.169197 5.190774 1.093004 3.448763 8.874972 9.435118 12.648328 6.819791 11.806008 5.642456 2.510502 5.018453 4.714261 0.000000 13.515348 13.901187 13.234161 14.813460 7.221136 3.975692 2.432022 8.351706 2.694029 9.655177 12.036504 10.761272 10.051830 12.407619 3.469190 11.443093 4.673602 3.930470 2.190825 7.127584 2.169663 5.955275 3.451301 1.092891 10.729688 9.371182 13.474563 8.397991 11.867485 4.754661 5.024863 2.525327 6.307756 4.333049 0.000000 C15H11FN2O5S 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 0 339.2343031999998 AuxInfo=1/0/N:16,13,14,18,19,17,23,24,22,12,15,10,21,11,20,2,8,9,5,6,7,3,4,1/E:(4,5)(7,8)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,22.1,23.1/rA:35SFO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;;s6s7;s8;s1;s10s11;s10;s11;;s13s14;s15;s15;s15;s5s8;s9;s17s20;s18s21;s19s21;s12;s13;s14;s8;s16;s17;s18;s19;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6407690 0.0506589 0.0475654 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= 14535 NPrTT= 75227 LenC2= 10278 LenP2D= 32157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.85D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 241 241 241 241 241 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1559.11999556832 -1559.22832147297 -0.108325904647 -1547.01009952180 12.218221951174 -1559.17832813737 -12.168228615576 -1556.76119004072 2.417138096650 -1559.83858763481 -3.077397594083 -1558.51374776669 1.324839868118 -1559.78416770030 -1.270419933611 -1559.72302348179 0.061144218504 -1560.00677672904 -0.283753247248 -1560.01118305623 -0.004406327189 -1560.01186092451 -0.000677868283 -1560.01192016509 -0.000059240577 -1560.01212442029 -0.000204255196 -1560.01213619310 -0.000011772813 -1560.01214220842 -0.000006015318 -1560.01231255560 -0.000170347186 -1560.01230153725 0.000011018356 -1560.01231329512 -0.000011757868 -1560.01231367520 -0.000000380084 -1560.01231377810 -0.000000102898 -1560.01231382843 -0.000000050331 -1560.01231383616 -0.000000007727 -1560.01231383751 -0.000000001357 -1560.01231383757 -0.000000000056 -1560.01231383755 0.000000000022 -1560.01231384 26 1.553695996960e+03 -7.449164209200e+03 2.441995264184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441525. IVT= 241000 IEndB= 241000 NGot= 939524096 MDV= 270033692 LenX= 270033692 LenY= 269960351 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= 36585 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679211273. 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= 36585 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= 1.62D-14 1.00D-09 XBig12= 1.79D+03 2.34D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 8.27D+02 5.81D+00. 105 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 2.00D+00 3.50D-01. 105 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.80D-03 9.16D-03. 100 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.04D-06 1.04D-04. 27 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.22D-10 1.26D-06. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 2.42D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 550 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 527.287 15.187 231.468 -4.384 3.630 95.855 939.418 37.151 600.035 -14.408 14.765 189.862 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2909.500S 2018-03-16T14:04:23.000+01:00 -88.34808 -24.26429 -18.81882 -18.81831 -18.81436 -18.81435 -18.77482 -14.22513 -14.08759 -10.04761 -10.00906 -10.00026 -9.99717 -9.97223 -9.96994 -9.96254 -9.96093 -9.95987 -9.95917 -9.95851 -9.95810 -9.95692 -9.95680 -9.94937 -7.93880 -5.95869 -5.95721 -5.95588 -1.12355 -1.06685 -1.00408 -0.98970 -0.96851 -0.93720 -0.90838 -0.84159 -0.83557 -0.78663 -0.75594 -0.74548 -0.73066 -0.72949 -0.67723 -0.66979 -0.63560 -0.60659 -0.60496 -0.58339 -0.55817 -0.54944 -0.53426 -0.51477 -0.50491 -0.49221 -0.48288 -0.48091 -0.47059 -0.46948 -0.46153 -0.45116 -0.44520 -0.43865 -0.43536 -0.43321 -0.42746 -0.42513 -0.40352 -0.38709 -0.38591 -0.38001 -0.37902 -0.36743 -0.36654 -0.34733 -0.33439 -0.33340 -0.32429 -0.31662 -0.30996 -0.29577 -0.28981 -0.28477 -0.28306 -0.28139 -0.27622 -0.27046 -0.25604 -0.25232 -0.24607 -0.24314 -0.16099 -0.16078 -0.12439 -0.11334 -0.08731 -0.08254 -0.06739 -0.04353 -0.02348 -0.00752 0.00288 0.00795 0.03527 0.05661 0.06333 0.06658 0.07305 0.08175 0.08838 0.10500 0.11529 0.12153 0.12495 0.12597 0.13318 0.13858 0.15153 0.15703 0.16366 0.17440 0.17807 0.19159 0.20345 0.21207 0.21890 0.22842 0.22915 0.23929 0.24458 0.24905 0.25025 0.26022 0.27007 0.27422 0.28189 0.28714 0.28841 0.29309 0.29674 0.30113 0.31235 0.31302 0.31568 0.31775 0.32498 0.33279 0.34021 0.34510 0.34792 0.34927 0.36223 0.36569 0.36931 0.37327 0.37745 0.38084 0.38430 0.39313 0.39904 0.39956 0.41797 0.42865 0.43050 0.43560 0.43757 0.45649 0.45920 0.46744 0.48526 0.49770 0.50783 0.51506 0.51804 0.53232 0.54407 0.54918 0.55669 0.56743 0.56994 0.57599 0.58907 0.59293 0.60224 0.61313 0.62226 0.64056 0.65984 0.66107 0.66385 0.67959 0.68753 0.69564 0.70410 0.72120 0.74286 0.74365 0.74641 0.75546 0.77192 0.78910 0.80416 0.81258 0.82583 0.84067 0.85866 0.87175 0.87449 0.88383 0.89879 0.90622 0.91329 0.92048 0.93551 0.95452 0.96497 0.98461 0.99129 1.00494 1.00696 1.02939 1.04200 1.05929 1.08738 1.11220 1.16057 1.16903 1.20046 1.26549 1.26905 1.28328 1.31663 1.34868 1.35182 1.37782 1.39144 1.39899 1.42762 1.45465 1.52788 1.69107 1.71929 1.72791 4.96717 5.01877 5.05701 7.25250 22.21492 22.26529 22.40946 22.47093 22.50023 22.51443 22.52582 22.55167 22.59672 22.61077 22.64472 22.68215 22.70344 22.72657 22.73563 31.32753 31.46287 41.38600 41.39335 41.43429 41.52465 41.53937 52.84454 191.48054 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 S F O O O O O N N 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 1.084510 -0.342961 -0.482693 -0.471463 -0.256843 -0.202526 -0.201293 -0.485742 0.028532 0.531577 -0.050944 -0.455800 -0.338777 -0.254247 0.517029 -0.184321 -0.221541 -0.347361 -0.368989 0.222786 0.379051 -0.387149 -0.367286 -0.368539 0.283286 0.324547 0.290254 0.318268 0.250595 0.275313 0.235274 0.252400 0.212430 0.290380 0.292240 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S F O O O O O N N C C C C C C C C C C C C C C C 1.084510 -0.342961 -0.482693 -0.471463 -0.256843 -0.202526 -0.201293 -0.167473 0.028532 0.531577 -0.050944 -0.172514 -0.014229 0.036007 0.517029 0.066274 0.053772 -0.112087 -0.116589 0.222786 0.379051 -0.174719 -0.076905 -0.076299 0.00000 -5.02695355e-01 1.29248609e+00 -2.14822516e-01 5.27287028e+02 1.51867505e+01 2.31467660e+02 -4.38439271e+00 3.63018524e+00 9.58546794e+01 -3.0718 -0.0023 -0.0017 -0.0016 2.8581 9.2520 19.3505 25.4001 27.6598 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 19.3236 24.7669 27.6213 34.1214 55.5453 65.2557 69.7062 88.3755 104.2395 134.5900 150.6070 160.0373 171.5108 208.9359 214.4893 233.4090 243.5299 265.7350 289.8707 308.3836 317.8315 327.1174 379.1234 404.0298 410.1140 433.4926 443.9716 464.1932 490.5451 513.1257 538.6075 568.3844 573.9741 627.7826 632.6565 640.2512 657.2413 658.6052 681.2943 687.2327 744.4158 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