Gaussian 09 GINC-KIMIK2025 CBGUSER 000064116 EM64L-G09RevD.01 31-May-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 236.14269999999988 0 1 AuxInfo=1/0/N:18,13,14,16,17,15,8,9,11,10,12,7,4,5,6,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:34OO1O1NNNN2C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s4s7;s2s6s8;s3s5s6;s4;s5;s1;s6;s15;s17;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9661.inp" -scrdir="/scratch/" chk=000064116.chk nprocshared=4 mem=7GB #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 000064116 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 15 11 12 8 10 13 9 12 14 11 12 16 9 10 9 11 19 20 21 22 23 24 17 25 26 27 28 29 18 30 31 32 33 34 1.3236 1.4442 1.2279 1.2362 1.3655 1.371 1.4443 1.3881 1.4175 1.4577 1.4203 1.4418 1.4592 1.3691 1.317 1.3683 1.4269 1.0923 1.0929 1.0929 1.093 1.0944 1.0943 1.521 1.0967 1.0967 1.0924 1.0947 1.0947 1.5181 1.0965 1.0966 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 8 8 10 9 9 12 11 11 12 9 4 4 9 5 5 7 1 1 4 2 2 6 3 3 5 4 4 4 19 19 20 5 5 5 22 22 23 1 1 1 17 17 25 6 6 6 27 27 28 15 15 15 18 18 30 17 17 17 32 32 33 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 10 13 13 12 14 14 12 16 16 10 9 11 11 7 8 8 4 7 7 6 8 8 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 17 25 26 25 26 26 27 28 29 28 29 29 18 30 31 30 31 31 32 33 34 33 34 34 118.3929 106.9499 127.012 126.038 119.5189 119.8936 120.5875 126.745 117.5679 115.6871 104.2534 105.0533 130.3809 124.5657 126.4036 121.9054 111.691 123.1118 124.8358 112.0524 124.9157 123.6074 111.4769 122.388 121.8239 115.7881 110.2034 108.3747 108.3713 109.5545 109.5732 110.7449 111.5535 108.9646 108.9574 108.8227 108.8229 109.7028 108.8625 109.0521 109.1751 110.2811 110.1929 109.2526 112.4717 108.7221 108.7244 109.2651 109.2531 108.3168 111.8419 109.5759 109.5727 109.849 109.9001 105.9279 111.0009 110.2837 110.9936 108.079 108.3006 108.0763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 10 10 13 13 8 8 13 13 8 8 8 10 10 10 12 12 14 14 9 9 14 14 9 9 9 12 12 12 12 12 16 16 11 11 16 16 11 11 11 12 12 12 10 10 9 9 4 4 11 11 4 4 9 9 1 1 1 25 25 25 26 26 26 15 15 15 30 30 30 31 31 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 10 10 15 15 15 8 8 8 8 10 10 10 10 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 16 16 9 9 10 10 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 7 17 25 26 9 11 9 11 1 7 1 7 19 20 21 19 20 21 7 8 7 8 3 6 3 6 22 23 24 22 23 24 2 8 2 8 3 5 3 5 27 28 29 27 28 29 5 8 1 4 5 7 5 7 2 6 2 6 18 30 31 18 30 31 18 30 31 32 33 34 32 33 34 32 33 34 179.9991 0.0076 -179.1564 60.4782 -58.8247 0.0138 179.949 -179.9739 -0.0387 -179.9961 -0.0037 -0.0082 179.9843 -179.9438 -60.0732 60.1649 0.0707 119.9413 -119.8207 -179.9987 0.0327 -0.0273 -179.9958 -179.9921 -0.0644 0.0366 179.9643 179.989 59.8207 -59.8473 -0.0398 -120.2081 120.1239 -179.9668 -0.0188 0.012 179.96 179.9886 0.0604 0.0095 -179.9187 0.0604 -121.0832 121.1905 -179.9584 58.898 -58.8284 -179.9539 0.0175 179.9841 -0.0082 179.953 -0.0198 0.013 -179.9598 0.0052 -179.9437 179.9292 -0.0197 -179.3865 -57.3283 58.4928 -59.7824 62.2758 178.0969 60.9121 -177.0298 -61.2087 60.2776 -179.9693 -60.2243 -61.6238 58.1292 177.8742 -177.7894 -58.0364 61.7086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8658 LenP2D= 27939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.15D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00488 0.00526 0.00909 0.00928 0.01096 0.01106 0.01167 0.01262 0.01331 0.01386 0.01596 0.01636 0.01664 0.02027 0.02083 0.02164 0.02322 0.02429 0.02699 0.03808 0.04866 0.04973 0.05413 0.05556 0.05654 0.07559 0.07604 0.07670 0.07776 0.07785 0.07790 0.08124 0.10943 0.12033 0.13535 0.15585 0.15943 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16026 0.16257 0.16752 0.19090 0.21939 0.22126 0.24339 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25492 0.25753 0.27080 0.29653 0.30778 0.31491 0.34050 0.34064 0.34068 0.34122 0.34252 0.34276 0.34277 0.34299 0.34311 0.34316 0.34443 0.34461 0.34481 0.34493 0.34629 0.34898 0.37118 0.37246 0.37601 0.39938 0.40363 0.41248 0.42895 0.43915 0.46865 0.48118 0.51023 0.51878 0.58837 0.61775 0.84951 0.89545 RFO step: Lambda=-2.23383156D-06. 1 2 0.00091533 0.00000090 0.00000052 0.00000019 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.57885 2.82709 2.40453 2.39150 2.67298 2.61305 2.77793 2.61800 2.67844 2.78757 2.73336 2.68619 2.79872 2.62592 2.57317 2.65209 2.71136 2.07927 2.08234 2.08234 2.07799 2.08439 2.08438 2.88664 2.08985 2.08966 2.07846 2.08302 2.08302 2.92021 2.08987 2.08978 2.08991 2.08610 2.08997 2.01670 1.84246 2.22126 2.21947 2.08907 2.10572 2.08840 2.21830 2.05194 2.01295 1.79976 1.83711 2.28765 2.15842 2.19931 2.12669 1.95719 2.08656 2.20836 1.98827 2.12535 2.21832 1.93951 2.12897 2.11983 2.03439 1.88880 1.92422 1.92436 1.91961 1.91954 1.88751 1.87547 1.92159 1.92166 1.92440 1.92438 1.89650 1.86484 1.88917 1.88985 1.96241 1.96333 1.89158 1.87052 1.92161 1.92155 1.93066 1.93078 1.88904 1.93800 1.90446 1.90522 1.92244 1.92288 1.86943 1.94417 1.93037 1.94485 1.87986 1.88216 1.87970 -3.13811 0.00333 -3.13663 1.02926 -1.01786 -0.00006 -3.14134 3.14115 -0.00013 3.14156 0.00010 0.00035 -3.14110 -3.14038 -1.04024 1.04266 0.00074 2.10088 -2.09940 -3.14121 0.00042 0.00054 -3.14102 3.14159 -0.00007 -0.00016 3.14137 3.14113 1.04487 -1.04578 -0.00031 -2.09657 2.09596 3.14145 0.00051 -0.00024 -3.14118 3.14110 -0.00043 -0.00039 3.14126 0.00063 -2.10023 2.10158 -3.14106 1.04127 -1.04010 -3.14150 0.00006 -3.14154 -0.00010 3.14156 0.00000 -0.00031 3.14131 0.00020 3.14110 -3.14103 -0.00013 -3.13339 -1.01116 1.02651 -1.06320 1.05903 3.09670 1.07825 -3.08270 -1.04504 1.05215 -3.14095 -1.05063 -1.05954 1.03055 3.12087 -3.11811 -1.02803 1.06230 -0.00024 0.00045 -0.00074 -0.00039 -0.00013 -0.00007 -0.00007 0.00004 0.00026 -0.00014 0.00018 -0.00007 -0.00014 -0.00014 -0.00012 0.00006 0.00015 0.00006 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00006 -0.00002 0.00003 0.00003 0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00007 0.00010 -0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00008 -0.00001 -0.00007 0.00020 0.00000 -0.00002 0.00002 0.00014 0.00000 -0.00014 0.00012 0.00004 -0.00015 0.00004 0.00003 -0.00006 -0.00001 0.00006 -0.00004 0.00004 -0.00003 -0.00003 -0.00002 -0.00002 0.00005 0.00007 0.00002 0.00002 -0.00005 -0.00005 0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00005 0.00007 0.00003 0.00003 -0.00004 -0.00005 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 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 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 0.00004 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00003 0.00116 -0.00037 -0.00009 -0.00035 -0.00051 0.00000 -0.00019 0.00046 -0.00003 0.00023 -0.00042 -0.00006 -0.00029 -0.00030 -0.00007 -0.00011 -0.00013 -0.00010 -0.00010 -0.00021 -0.00006 -0.00006 -0.00030 -0.00025 -0.00024 -0.00027 -0.00003 -0.00003 -0.00009 -0.00011 -0.00011 -0.00013 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0.00001 0.00000 0.00012 -0.00012 0.00017 -0.00007 -0.00012 -0.00011 -0.00013 -0.00081 -0.00080 -0.00081 0.00064 0.00066 0.00064 0.00007 0.00000 -0.00006 -0.00011 -0.00018 -0.00025 0.00024 0.00017 0.00010 -0.00034 0.00097 -0.00068 -0.00039 -0.00001 0.00005 -0.00026 0.00017 0.00046 -0.00037 0.00048 -0.00015 -0.00036 -0.00009 -0.00002 0.00017 0.00033 0.00028 -0.00002 -0.00002 0.00020 0.00004 0.00004 -0.00015 -0.00012 -0.00009 0.00015 0.00008 0.00008 0.00021 0.00010 0.00010 0.00002 0.00009 0.00002 0.00038 0.00048 -0.00012 -0.00036 0.00003 0.00005 -0.00009 0.00038 0.00008 -0.00046 0.00099 0.00009 -0.00009 0.00000 0.00058 0.00008 -0.00066 0.00037 0.00053 -0.00090 0.00018 0.00008 -0.00026 0.00018 0.00006 -0.00024 0.00024 -0.00030 -0.00029 -0.00006 -0.00007 0.00048 0.00037 0.00012 0.00013 -0.00033 -0.00033 0.00004 -0.00008 -0.00025 -0.00031 0.00010 0.00000 0.00049 0.00044 0.00016 0.00014 -0.00022 -0.00026 -0.00024 0.00024 0.00008 0.00004 -0.00002 -0.00004 -0.00031 0.00004 -0.00001 0.00003 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0.00065 -0.00101 0.00072 -0.00039 -0.00021 -0.00053 -0.00137 -0.00118 -0.00151 0.00080 0.00099 0.00067 0.00006 0.00001 -0.00006 -0.00035 -0.00041 -0.00048 0.00042 0.00036 0.00029 2.57848 2.82922 2.40347 2.39102 2.67262 2.61259 2.77767 2.61798 2.67936 2.78717 2.73407 2.68563 2.79830 2.62554 2.57285 2.65220 2.71157 2.07942 2.08222 2.08223 2.07798 2.08437 2.08436 2.88619 2.08948 2.08933 2.07833 2.08308 2.08307 2.92033 2.08986 2.08977 2.08979 2.08605 2.08986 2.01659 1.84299 2.22082 2.21937 2.08909 2.10577 2.08833 2.21858 2.05181 2.01280 1.80057 1.83705 2.28753 2.15861 2.19992 2.12664 1.95662 2.08727 2.20837 1.98754 2.12547 2.21849 1.93923 2.12868 2.12028 2.03423 1.88905 1.92402 1.92416 1.91937 1.91929 1.88815 1.87586 1.92166 1.92174 1.92399 1.92398 1.89676 1.86437 1.88840 1.88898 1.96285 1.96362 1.89280 1.87102 1.92172 1.92165 1.93042 1.93049 1.88887 1.93822 1.90473 1.90545 1.92233 1.92275 1.86892 1.94423 1.93013 1.94489 1.87992 1.88221 1.87975 -3.13765 0.00377 -3.13835 1.02770 -1.01998 0.00012 -3.14110 3.14122 0.00001 3.14151 0.00007 0.00040 -3.14104 -3.14025 -1.04037 1.04307 0.00075 2.10064 -2.09911 -3.14145 0.00015 0.00051 -3.14107 3.14154 0.00024 -0.00041 3.14147 3.14106 1.04502 -1.04606 -0.00017 -2.09621 2.09589 -3.14079 -0.00017 0.00066 3.14128 -3.14153 -0.00023 0.00020 3.14150 0.00061 -2.10031 2.10157 -3.14111 1.04115 -1.04015 -3.14128 0.00030 3.14154 -0.00023 3.14131 -0.00027 -0.00062 3.14098 -0.00088 -3.14144 3.14115 0.00059 -3.13378 -1.01136 1.02598 -1.06457 1.05785 3.09519 1.07905 -3.08171 -1.04437 1.05221 -3.14095 -1.05069 -1.05989 1.03014 3.12039 -3.11770 -1.02767 1.06259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000739 0.000090 0.003657 0.000915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.126993e-06 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 15 11 12 8 10 13 9 12 14 11 12 16 9 10 9 11 19 20 21 22 23 24 17 25 26 27 28 29 18 30 31 32 33 34 1.3647 1.496 1.2724 1.2655 1.4145 1.3828 1.47 1.3854 1.4174 1.4751 1.4464 1.4215 1.481 1.3896 1.3617 1.4034 1.4348 1.1003 1.1019 1.1019 1.0996 1.103 1.103 1.5275 1.1059 1.1058 1.0999 1.1023 1.1023 1.5453 1.1059 1.1059 1.1059 1.1039 1.106 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 8 8 10 9 9 12 11 11 12 9 4 4 9 5 5 7 1 1 4 2 2 6 3 3 5 4 4 4 19 19 20 5 5 5 22 22 23 1 1 1 17 17 25 6 6 6 27 27 28 15 15 15 18 18 30 17 17 17 32 32 33 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 10 13 13 12 14 14 12 16 16 10 9 11 11 7 8 8 4 7 7 6 8 8 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 17 25 26 25 26 26 27 28 29 28 29 29 18 30 31 30 31 31 32 33 34 33 34 34 115.5483 105.5651 127.2687 127.1662 119.6949 120.6486 119.6565 127.099 117.5677 115.3334 103.1185 105.2586 131.0729 123.6685 126.0113 121.8501 112.1386 119.5513 126.5294 113.9193 121.7739 127.1005 111.1256 121.9808 121.4572 116.5619 108.2205 110.2499 110.2575 109.9857 109.9818 108.1465 107.4568 110.0988 110.1029 110.2602 110.2588 108.6613 106.8473 108.2414 108.2804 112.4377 112.4904 108.3795 107.1731 110.1003 110.0966 110.6189 110.6255 108.2338 111.0391 109.1175 109.1609 110.1477 110.1728 107.1106 111.393 110.6018 111.4315 107.7083 107.8397 107.6991 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 15 15 10 10 10 10 10 13 13 8 8 13 13 8 8 8 10 10 10 12 12 14 14 9 9 14 14 9 9 9 12 12 12 12 12 16 16 11 11 16 16 11 11 11 12 12 12 10 10 9 9 4 4 11 11 4 4 9 9 1 1 1 25 25 25 26 26 26 15 15 15 30 30 30 31 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 10 10 15 15 15 8 8 8 8 10 10 10 10 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 16 16 9 9 10 10 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 7 17 25 26 9 11 9 11 1 7 1 7 19 20 21 19 20 21 7 8 7 8 3 6 3 6 22 23 24 22 23 24 2 8 2 8 3 5 3 5 27 28 29 27 28 29 5 8 1 4 5 7 5 7 2 6 2 6 18 30 31 18 30 31 18 30 31 32 33 34 32 33 34 32 33 -179.8002 0.1908 -179.7156 58.9722 -58.319 -0.0034 -179.9854 179.9744 -0.0077 179.9979 0.0059 0.0202 -179.9719 -179.9308 -59.6013 59.7399 0.0423 120.3718 -120.287 -179.9781 0.0239 0.0308 -179.9672 179.9997 -0.0038 -0.0092 179.9873 179.9735 59.8666 -59.919 -0.0176 -120.1245 120.0899 -180.008 0.0294 -0.0139 180.0236 -180.0281 -0.0247 -0.0224 179.9811 0.0359 -120.3342 120.4116 -179.9693 59.6607 -59.5936 -179.9949 0.0033 180.0029 -0.0056 179.9984 0.0001 -0.0179 179.9838 0.0115 -180.0284 180.0324 -0.0076 -179.5301 -57.935 58.8147 -60.917 60.6781 177.4278 61.779 -176.6259 -59.8762 60.2835 -179.9634 -60.1967 -60.7069 59.0462 178.8129 -178.6547 -58.9016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.14269999999988 AuxInfo=1/0/N:18,13,14,16,17,15,8,9,11,10,12,7,4,5,6,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:34OO1O1NNNN2C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s4s7;s2s6s8;s3s5s6;s4;s5;s1;s6;s15;s17;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.357261 0.000000 6.974891 4.691871 0.000000 2.369431 2.991270 5.377282 0.000000 4.720514 4.139288 2.326944 3.502793 0.000000 5.784417 2.349795 2.342351 3.687270 2.422047 0.000000 2.340532 4.603140 4.778468 2.229388 2.461039 4.088514 0.000000 3.470178 2.341696 4.046504 1.365479 2.409674 2.353141 2.265198 0.000000 3.410731 3.595952 3.564822 2.169597 1.388090 2.730163 1.369050 1.368261 0.000000 1.323600 4.281817 5.680870 1.371010 3.473572 4.474858 1.317043 2.199036 2.120562 0.000000 4.831581 1.227945 3.667769 2.534799 2.911449 1.420288 3.631988 1.426905 2.474584 3.603665 0.000000 5.821772 3.686405 1.236183 4.142992 1.417497 1.441797 3.722660 2.810577 2.423844 4.510661 2.558549 0.000000 2.944380 3.032667 6.525542 1.444318 4.861485 4.533734 3.616333 2.514961 3.582362 2.509120 3.160074 5.296888 0.000000 5.257212 5.596128 2.829314 4.614821 1.457741 3.779291 2.931580 3.732986 2.463487 4.198901 4.368551 2.497446 6.042247 0.000000 1.444232 6.644168 7.535205 3.669424 5.209014 6.730740 2.769175 4.552822 4.099594 2.378171 5.971957 6.490947 4.386735 5.355486 0.000000 7.172786 2.813069 2.738949 4.967223 3.735781 1.459172 5.547542 3.704780 4.188757 5.880757 2.462652 2.455971 5.581556 4.952887 8.171688 0.000000 2.412391 7.759481 9.040036 4.778849 6.716688 8.116288 4.263067 5.850342 5.560070 3.655132 7.234468 7.972206 5.137555 6.867035 1.521005 9.534004 0.000000 3.771119 9.113832 9.875321 6.123099 7.559727 9.233717 5.201492 7.068931 6.562773 4.884088 8.485400 8.903637 6.613257 7.435959 2.517199 10.680450 1.518115 0.000000 2.529120 4.122223 7.432159 2.090183 5.586132 5.552692 3.913194 3.385769 4.228494 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13214 0.85956 0.93694 0.85207 1.00445 1.18545 1.30842 0.15059 0.33521 0.44949 1.13242 0.85926 0.96665 0.85001 1.30616 1.05524 1.05170 0.43118 0.21403 0.38590 1.13246 0.85923 0.97022 0.84573 1.15411 1.18250 1.06760 0.30152 0.33744 0.39485 1.15906 0.83105 0.82523 0.68919 0.97735 0.99753 1.16086 0.06086 0.06080 0.40358 1.15911 0.83110 0.82074 0.69843 0.96123 0.97535 1.17557 0.03344 0.07958 0.41879 1.15922 0.83100 0.82574 0.71183 0.97587 0.95160 1.15297 0.10622 0.05350 0.44502 1.15957 0.83044 0.87019 0.72875 0.95159 1.08768 0.95011 -0.00921 0.19038 0.33020 1.17402 0.81400 0.74663 0.29685 0.87082 0.89859 0.93749 -0.03205 -0.02427 0.23794 1.17417 0.81402 0.76373 0.27459 0.86307 0.90923 0.86444 -0.03322 0.07936 0.20820 1.17416 0.81424 0.77845 0.14912 0.82733 0.88352 0.88801 -0.02487 0.17048 0.17101 1.17438 0.81392 0.78750 0.16456 0.90056 0.86778 0.78392 0.13019 0.05643 0.16105 1.17441 0.81440 0.78517 0.15102 0.85826 0.84963 0.80691 0.08343 0.11488 0.16142 1.17417 0.81437 0.73744 0.70019 0.98350 0.75971 0.98035 0.17496 0.07550 0.22235 1.17419 0.81435 0.73609 0.69960 0.97819 0.76783 0.96941 0.18443 0.09497 0.21181 1.17438 0.81415 0.75228 0.58926 0.82205 0.79152 0.98931 0.02186 0.07149 0.19858 1.17418 0.81435 0.73519 0.69483 0.76727 0.98033 0.96879 0.07592 0.19316 0.21832 1.17422 0.81424 0.72607 0.59718 0.85181 0.89726 0.94067 0.05466 0.13007 0.21351 1.17420 0.81438 0.72584 0.67188 0.90360 0.89624 0.92955 0.18677 0.16341 0.21153 0.51153 0.24175 0.51255 0.23272 0.51256 0.23273 0.50670 0.22184 0.51330 0.24201 0.51333 0.24192 0.51710 0.26437 0.51694 0.26377 0.50705 0.22299 0.51232 0.23863 0.51231 0.23859 0.51641 0.26433 0.51645 0.26422 0.51446 0.27109 0.51401 0.25569 0.51444 0.27122 5.1517 0.1596 -0.0005 5.1542 -102.0322 -109.8346 -104.1247 3.1331 -0.0161 -0.0125 3.2983 -4.5041 1.2058 3.1331 -0.0161 -0.0125 58.4485 11.8077 0.0630 30.3834 -28.4131 -0.0645 -10.9414 -1.7890 0.0407 -0.0464 -5619.1555 -1584.3403 -137.2406 185.9503 -0.6122 -102.9506 -0.3706 0.2380 0.0862 -1414.1410 -1000.0032 -280.5712 0.0696 -0.2035 -7.6159 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 0 236.14269999999988 AuxInfo=1/0/N:18,13,14,16,17,15,8,9,11,10,12,7,4,5,6,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:34OO1O1NNNN2C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s4s7;s2s6s8;s3s5s6;s4;s5;s1;s6;s15;s17;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.503466 0.000000 7.081272 4.721561 0.000000 2.373969 3.132096 5.470525 0.000000 4.807588 4.201101 2.347451 3.569673 0.000000 5.861174 2.376866 2.345144 3.763074 2.414824 0.000000 2.434873 4.741482 4.813364 2.300648 2.472636 4.121313 0.000000 3.525946 2.424911 4.093611 1.414482 2.437397 2.376286 2.317404 0.000000 3.492682 3.694258 3.588731 2.239471 1.385389 2.740141 1.389576 1.403426 0.000000 1.364668 4.413310 5.738758 1.382767 3.507513 4.516411 1.361664 2.227659 2.154982 0.000000 4.893775 1.272421 3.703450 2.593490 2.929973 1.446434 3.683565 1.434787 2.502173 3.642675 0.000000 5.899070 3.708409 1.265525 4.207093 1.417370 1.421472 3.739453 2.828383 2.423573 4.541960 2.567716 0.000000 2.943946 3.202915 6.645878 1.470016 4.953436 4.643569 3.715744 2.584565 3.676934 2.555192 3.248536 5.387564 0.000000 5.383699 5.676218 2.825224 4.706932 1.475118 3.776764 2.957913 3.786813 2.485724 4.262508 4.404979 2.500790 6.159140 0.000000 1.496029 6.818575 7.636261 3.709715 5.289297 6.814159 2.831933 4.626750 4.174442 2.421028 6.054713 6.568739 4.437166 5.465187 0.000000 7.271183 2.811377 2.727935 5.064558 3.744825 1.481018 5.602331 3.747800 4.220131 5.946622 2.503674 2.452669 5.714532 4.953416 8.278684 0.000000 2.428193 7.925158 9.143463 4.800503 6.799447 8.196824 4.330390 5.915453 5.635086 3.693311 7.308725 8.049620 5.156803 6.986504 1.527542 9.638248 0.000000 3.819704 9.303153 9.997124 6.172889 7.661585 9.333620 5.276872 7.158172 6.654617 4.942360 8.583276 9.002047 6.662188 7.571214 2.533032 10.803522 1.545310 0.000000 2.483766 4.302652 7.534346 2.093585 5.654600 5.651435 3.983042 3.441570 4.298854 2.650031 4.295944 6.268836 1.100305 6.714950 3.938825 6.783961 4.376478 5.916477 0.000000 3.700174 2.988366 6.771782 2.120493 5.280885 4.667941 4.314533 2.913960 4.107643 3.264002 3.266970 5.548160 1.101925 6.552005 5.160712 5.588930 5.855747 7.352070 1.803804 0.000000 3.699183 2.990592 6.773304 2.120591 5.281849 4.669814 4.314657 2.914915 4.108348 3.263647 3.268669 5.549640 1.101928 6.552594 5.161375 5.591222 5.853404 7.353866 1.803763 1.784609 0.000000 6.459935 6.096075 2.304332 5.603281 2.087666 3.927133 4.026357 4.525062 3.365653 5.296356 4.859176 2.512956 7.020214 1.099626 6.563684 4.840192 8.083674 8.636269 7.659990 7.345186 7.345889 0.000000 5.238550 6.143512 3.582106 4.863283 2.123878 4.405321 2.938840 4.123410 2.794555 4.247878 4.889974 3.225078 6.312921 1.103010 5.161481 5.618603 6.646540 7.134643 6.767462 6.870963 6.634553 1.807158 0.000000 5.239127 6.143899 3.581687 4.863967 2.123927 4.405348 2.939211 4.124016 2.794966 4.248483 4.890434 3.224914 6.313537 1.103008 5.160259 5.618361 6.647869 7.131757 6.767790 6.634880 6.872073 1.807141 1.792159 0.000000 2.120584 6.986195 7.388385 3.992242 5.072704 6.760817 2.759580 4.720240 4.093369 2.682248 6.134078 6.389921 4.870666 5.101256 1.105899 8.227693 2.201351 2.822042 4.492817 5.425830 5.715491 6.178078 4.934830 4.594126 0.000000 2.121015 6.985450 7.378639 3.991350 5.062156 6.755129 2.748643 4.716139 4.084771 2.678122 6.130828 6.381218 4.874238 5.087299 1.105801 8.222792 2.201927 2.829672 4.499021 5.716694 5.431968 6.164372 4.582180 4.917155 1.793598 0.000000 7.377405 2.256905 3.805736 5.049295 4.502755 2.089271 6.020117 3.901532 4.693105 6.124366 2.485960 3.358935 5.416457 5.828371 8.527905 1.099874 9.794577 11.059684 6.514612 5.182517 5.185175 5.832930 6.449599 6.449342 8.555654 8.552723 0.000000 7.840552 3.569614 2.694964 5.704211 4.064561 2.128504 6.070022 4.375363 4.699947 6.509649 3.233161 2.733122 6.401136 5.119400 8.783473 1.102289 10.167754 11.286199 7.454287 6.408891 6.157422 4.867480 5.659853 5.935623 8.787553 8.597690 1.810703 0.000000 7.840181 3.570263 2.694287 5.704198 4.063975 2.128454 6.069442 4.375393 4.699522 6.509321 3.233597 2.732571 6.401253 5.118747 8.781929 1.102285 10.167785 11.283498 7.454025 6.155567 6.411412 4.866941 5.935234 5.658839 8.600628 8.779358 1.810771 1.786177 0.000000 2.636521 7.927865 9.483371 4.875983 7.168392 8.390463 4.727317 6.074699 5.948711 3.931235 7.414919 8.353363 5.035561 7.467312 2.159390 9.796457 1.105914 2.188222 4.174259 5.566762 5.839907 8.560321 7.271679 7.052578 2.536762 3.100962 9.878031 10.425660 10.273735 0.000000 2.644572 7.936519 9.479136 4.884004 7.163996 8.392124 4.724073 6.078675 5.947220 3.934867 7.420047 8.350916 5.050366 7.458285 2.159912 9.799065 1.105864 2.188506 4.193360 5.859577 5.576781 8.550847 7.038565 7.264957 3.101222 2.533009 9.883427 10.273683 10.428766 1.779221 0.000000 4.164286 9.516333 9.898645 6.426097 7.599093 9.387058 5.315799 7.305203 6.688535 5.150002 8.729559 8.962259 7.032049 7.390930 2.805894 10.859332 2.204048 1.105930 6.362342 7.616197 7.826730 8.425897 7.044550 6.807766 2.643249 3.201972 11.176008 11.383825 11.238427 2.553294 3.115168 0.000000 4.616803 10.117268 11.058985 6.990626 8.716803 10.303744 6.300406 8.069413 7.662880 5.841775 9.477569 10.037738 7.308154 8.667592 3.493972 11.762490 2.192515 1.103915 6.455544 7.975743 7.975674 9.736099 8.227771 8.226767 3.833662 3.839202 11.962767 12.262741 12.261187 2.529776 2.529217 1.784491 0.000000 4.169548 9.523618 9.893410 6.432257 7.593815 9.387957 5.312010 7.308207 6.686406 5.152534 8.733682 8.959000 7.043265 7.380202 2.805804 10.861155 2.204558 1.105964 6.375769 7.834366 7.632090 8.414600 6.800792 7.026911 3.190329 2.651728 11.180504 11.243500 11.380351 3.115371 2.555249 1.787640 1.784412 0.000000 0.8274717 0.2194364 0.1745993 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= 202 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8618 LenP2D= 27730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.29D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 202 203 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -871.951719774257 -871.635265452452 0.316454321804 -872.242687502485 -0.607422050033 -872.338008760589 -0.095321258103 -872.365342660439 -0.027333899850 -872.374896592453 -0.009553932014 -872.375618367961 -0.000721775508 -872.375666333257 -0.000047965297 -872.375679234386 -0.000012901129 -872.375588335947 0.000090898439 -872.375586761249 0.000001574698 -872.375588902494 -0.000002141245 -872.375588860616 0.000000041878 -872.375588923141 -0.000000062525 -872.375588925476 -0.000000002335 -872.375588925569 -0.000000000093 -872.375588925602 -0.000000000033 -872.375588925596 0.000000000006 -872.375588926 18 8.696096890191e+02 -4.773471416079e+03 1.663310364640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02685353e+00 6.28006772e-02 -1.79192727e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020847413 -0.035473339 -0.000188179 -0.023920588 -0.059878452 -0.000052106 -0.027785158 0.021570306 0.000004658 0.034478110 -0.022861128 0.000058967 -0.008783123 -0.007533399 0.000049001 0.003758165 0.007106630 0.000067976 -0.004815422 0.046118963 0.000015240 -0.024057438 -0.000494682 -0.000011918 -0.011783745 0.030472925 -0.000013646 -0.009293110 -0.006360804 0.000019819 0.022333596 0.042725287 -0.000003984 0.026794793 -0.025287449 -0.000102859 -0.000887221 -0.007599445 0.000025470 0.002612101 0.004474752 -0.000004998 0.013581652 0.012352794 -0.000125911 -0.011238406 0.007303047 0.000025663 -0.004582819 -0.011017138 -0.000012891 0.002492891 0.003456642 -0.000048050 0.005729780 0.001342163 -0.000008445 -0.002875874 -0.008097026 0.001646234 -0.002854275 -0.008117057 -0.001680904 -0.006847720 -0.002771605 -0.000010082 0.005259600 0.003201839 -0.003219178 0.005274957 0.003233649 0.003262550 -0.002993881 0.005442368 0.003831985 -0.003253437 0.005441934 -0.003566110 0.007693388 -0.004685241 0.000004976 -0.005578836 0.001796994 -0.003522201 -0.005575823 0.001805173 0.003471323 -0.000351726 -0.003726372 0.005821767 -0.000398652 -0.003451039 -0.005892202 0.000521641 0.005140086 0.005433524 0.005996063 -0.001026714 -0.000073517 0.000503104 0.005395340 -0.005201970 0.059878452 0.013368897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -872.393587227294 -872.393606848556 -0.000019621262 -872.393601881038 0.000004967518 -872.393609927213 -0.000008046175 -872.393610208074 -0.000000280861 -872.393610239129 -0.000000031055 -872.393610246011 -0.000000006882 -872.393610246910 -0.000000000899 -872.393610247090 -0.000000000180 -872.393610247089 0.000000000001 -872.393610247 10 8.684432362793e+02 -4.734463369147e+03 1.644572693138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823505 -18.739547 -18.739543 -14.078261 -14.064598 -14.053466 -14.011096 -10.036254 -10.033302 -10.014702 -9.985621 -9.968141 -9.949798 -9.943096 -9.931164 -9.918055 -9.913215 -9.901787 -1.019492 -0.979674 -0.952379 -0.943529 -0.891559 -0.853591 -0.834925 -0.740063 -0.719249 -0.672914 -0.667653 -0.646920 -0.641808 -0.590762 -0.583377 -0.550269 -0.535287 -0.527582 -0.488693 -0.473564 -0.462508 -0.460789 -0.444775 -0.426132 -0.420479 -0.403748 -0.402273 -0.397202 -0.387806 -0.377857 -0.372674 -0.367031 -0.363821 -0.350977 -0.345568 -0.340476 -0.340064 -0.338096 -0.335696 -0.314658 -0.312039 -0.300579 -0.269207 -0.255642 -0.237475 -0.233519 -0.226379 -0.208777 -0.186403 -0.061850 -0.024123 0.001053 0.021551 0.067417 0.071857 0.077316 0.079098 0.088317 0.093313 0.103913 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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 H 1S 2S 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 32 H 1S 2S 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13231 0.85940 0.94584 0.88487 0.98078 1.15491 1.30520 0.17921 0.34311 0.46112 1.13252 0.85918 0.97081 0.86868 1.28772 1.03359 1.05432 0.43621 0.23975 0.39866 1.13251 0.85920 0.97147 0.86013 1.13901 1.17434 1.06946 0.31348 0.34906 0.40557 1.15915 0.83104 0.82321 0.72384 0.96133 0.98106 1.15119 0.09150 0.07337 0.40712 1.15913 0.83109 0.82165 0.70398 0.96085 0.97411 1.16874 0.03361 0.08760 0.41548 1.15926 0.83099 0.82655 0.72156 0.97010 0.94951 1.14552 0.12496 0.05342 0.44146 1.15972 0.83033 0.87732 0.76943 0.93078 1.05758 0.94723 0.00393 0.20232 0.33972 1.17412 0.81408 0.74356 0.32840 0.84964 0.87580 0.93517 -0.05033 -0.04498 0.24976 1.17424 0.81406 0.76460 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0.27584 0.51025 0.26067 0.51000 0.27586 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 O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.246743 -0.281449 -0.274235 -0.202798 -0.156240 -0.223332 -0.118367 0.124780 0.087830 0.208414 0.162528 0.209756 -0.613645 -0.615007 -0.226598 -0.601641 -0.387632 -0.676642 0.248626 0.257102 0.257059 0.273012 0.243685 0.243706 0.224657 0.225418 0.268208 0.248293 0.248286 0.217752 0.217864 0.214142 0.229075 0.214139 0.00000 2.26701358e+00 9.66357011e-02 6.65510157e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7622 0.2456 0.0017 5.7674 -102.5244 -109.7031 -104.9092 2.7686 0.0111 -0.0127 3.1878 -3.9908 0.8030 2.7686 0.0111 -0.0127 74.0030 8.4692 0.4029 36.7060 -24.2308 0.1251 -9.9648 -1.4681 0.0726 0.0116 -5750.4458 -1615.8194 -139.1878 203.9626 0.5518 -95.3823 -0.6774 0.9688 -0.4031 -1463.2703 -1029.3268 -288.1801 -0.4985 0.2441 -3.6753 0 -872.3936102 8.444E-9 1.952E-4 2.3700699,-2.9670992,0.5970293,2.0583867,0.0082807,-0.0094156 C01 [X(C11H16N4O3)] 2.2670136 0.0966357 0.0006655 @ -0.000526120 -0.000221741 -0.000042060 0.000196328 0.000713421 -0.000028492 0.000311907 -0.000232106 0.000007254 -0.000166763 0.000190927 0.000000211 0.000229853 0.000177706 0.000002642 -0.000104409 0.000191416 -0.000010884 -0.000194317 -0.000369818 0.000005871 0.000251487 -0.000064941 -0.000021182 0.000137803 0.000277551 -0.000006515 0.000385543 -0.000098403 0.000019417 -0.000247662 -0.000990397 0.000071795 -0.000665836 0.000119904 -0.000017009 -0.000138492 0.000036562 -0.000000254 -0.000002352 -0.000235674 0.000001531 0.000381440 0.000530264 0.000039341 0.000260076 0.000044543 -0.000007852 -0.000156315 0.000066562 0.000004769 0.000030053 0.000042101 0.000001596 0.000051050 -0.000038455 -0.000001435 0.000041376 0.000035045 0.000010993 0.000043436 0.000035214 -0.000015687 0.000016204 0.000057164 0.000001123 -0.000026914 0.000026188 -0.000016175 -0.000026446 0.000025171 0.000018202 -0.000008682 -0.000105205 -0.000021074 0.000004048 -0.000109585 0.000002463 -0.000053439 0.000018602 0.000001067 -0.000038207 -0.000002701 -0.000013118 -0.000038047 -0.000006979 0.000013010 0.000026054 -0.000039638 -0.000014275 0.000023298 -0.000041078 0.000012412 0.000004536 -0.000009072 -0.000013722 -0.000004782 -0.000013528 0.000000871 0.000004290 -0.000009021 0.000015165 236.14269999999988 AuxInfo=1/0/N:18,13,14,16,17,15,8,9,11,10,12,7,4,5,6,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:34OO1O1NNNN2C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s4s7;s2s6s8;s3s5s6;s4;s5;s1;s6;s15;s17;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000064116 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.14269999999988 0 1 AuxInfo=1/0/N:18,13,14,16,17,15,8,9,11,10,12,7,4,5,6,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:34OO1O1NNNN2C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s4s7;s2s6s8;s3s5s6;s4;s5;s1;s6;s15;s17;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6214.inp" -scrdir="/scratch/" chk=000064116-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 000064116 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000986 0.000195 0.013534 0.003868 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.797466e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1349.0538174368 212 496 212 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 34 34 34 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 0 236.14269999999988 AuxInfo=1/0/N:18,13,14,16,17,15,8,9,11,10,12,7,4,5,6,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:34OO1O1NNNN2C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s4s7;s2s6s8;s3s5s6;s4;s5;s1;s6;s15;s17;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.503467 0.000000 7.081272 4.721561 0.000000 2.373970 3.132096 5.470524 0.000000 4.807589 4.201101 2.347450 3.569674 0.000000 5.861174 2.376866 2.345143 3.763074 2.414824 0.000000 2.434873 4.741482 4.813364 2.300648 2.472636 4.121312 0.000000 3.525947 2.424911 4.093611 1.414481 2.437398 2.376286 2.317405 0.000000 3.492683 3.694258 3.588731 2.239472 1.385388 2.740142 1.389575 1.403427 0.000000 1.364668 4.413311 5.738758 1.382768 3.507513 4.516411 1.361664 2.227660 2.154982 0.000000 4.893776 1.272421 3.703450 2.593489 2.929974 1.446434 3.683565 1.434787 2.502174 3.642675 0.000000 5.899071 3.708408 1.265524 4.207093 1.417371 1.421471 3.739453 2.828383 2.423574 4.541961 2.567716 0.000000 2.943946 3.202915 6.645877 1.470016 4.953436 4.643569 3.715744 2.584565 3.676935 2.555192 3.248536 5.387564 0.000000 5.383699 5.676218 2.825223 4.706932 1.475118 3.776764 2.957913 3.786814 2.485724 4.262508 4.404980 2.500791 6.159141 0.000000 1.496029 6.818575 7.636260 3.709716 5.289296 6.814158 2.831933 4.626750 4.174442 2.421027 6.054713 6.568739 4.437166 5.465186 0.000000 7.271183 2.811376 2.727934 5.064557 3.744825 1.481018 5.602330 3.747799 4.220131 5.946622 2.503673 2.452668 5.714532 4.953416 8.278683 0.000000 2.428193 7.925159 9.143463 4.800504 6.799447 8.196824 4.330391 5.915453 5.635086 3.693311 7.308726 8.049620 5.156804 6.986504 1.527543 9.638248 0.000000 3.819703 9.303153 9.997123 6.172889 7.661585 9.333620 5.276872 7.158172 6.654617 4.942359 8.583276 9.002047 6.662187 7.571214 2.533032 10.803521 1.545310 0.000000 2.483765 4.302652 7.534345 2.093584 5.654599 5.651434 3.983041 3.441569 4.298854 2.650031 4.295944 6.268835 1.100304 6.714950 3.938825 6.783960 4.376479 5.916476 0.000000 3.700174 2.988366 6.771781 2.120493 5.280885 4.667941 4.314533 2.913960 4.107643 3.264002 3.266970 5.548159 1.101924 6.552005 5.160712 5.588930 5.855748 7.352070 1.803803 0.000000 3.699183 2.990592 6.773304 2.120590 5.281849 4.669814 4.314656 2.914915 4.108349 3.263647 3.268669 5.549640 1.101928 6.552594 5.161374 5.591222 5.853404 7.353865 1.803762 1.784609 0.000000 6.459935 6.096075 2.304331 5.603281 2.087666 3.927133 4.026357 4.525062 3.365653 5.296356 4.859176 2.512956 7.020214 1.099626 6.563684 4.840191 8.083674 8.636269 7.659989 7.345186 7.345889 0.000000 5.238551 6.143512 3.582106 4.863284 2.123878 4.405321 2.938841 4.123411 2.794555 4.247879 4.889974 3.225079 6.312922 1.103009 5.161480 5.618602 6.646540 7.134643 6.767462 6.870963 6.634553 1.807158 0.000000 5.239128 6.143900 3.581688 4.863968 2.123927 4.405349 2.939211 4.124017 2.794966 4.248483 4.890435 3.224915 6.313538 1.103008 5.160258 5.618361 6.647869 7.131756 6.767789 6.634880 6.872073 1.807141 1.792158 0.000000 2.120584 6.986195 7.388384 3.992242 5.072703 6.760816 2.759580 4.720240 4.093368 2.682247 6.134078 6.389921 4.870666 5.101255 1.105899 8.227692 2.201351 2.822042 4.492817 5.425830 5.715490 6.178077 4.934830 4.594126 0.000000 2.121015 6.985450 7.378638 3.991350 5.062156 6.755129 2.748643 4.716139 4.084771 2.678121 6.130829 6.381219 4.874238 5.087299 1.105801 8.222791 2.201927 2.829672 4.499020 5.716693 5.431967 6.164372 4.582180 4.917155 1.793598 0.000000 7.377405 2.256905 3.805735 5.049294 4.502755 2.089271 6.020117 3.901532 4.693105 6.124366 2.485960 3.358934 5.416457 5.828370 8.527904 1.099874 9.794577 11.059684 6.514612 5.182517 5.185175 5.832929 6.449599 6.449342 8.555654 8.552723 0.000000 7.840553 3.569614 2.694964 5.704211 4.064561 2.128504 6.070022 4.375362 4.699947 6.509650 3.233161 2.733122 6.401136 5.119400 8.783473 1.102289 10.167755 11.286198 7.454286 6.408891 6.157422 4.867480 5.659853 5.935624 8.787553 8.597690 1.810703 0.000000 7.840182 3.570263 2.694287 5.704198 4.063975 2.128454 6.069442 4.375393 4.699522 6.509321 3.233597 2.732571 6.401253 5.118747 8.781929 1.102285 10.167786 11.283498 7.454024 6.155567 6.411413 4.866941 5.935234 5.658840 8.600628 8.779358 1.810771 1.786177 0.000000 2.636520 7.927865 9.483371 4.875983 7.168391 8.390462 4.727317 6.074699 5.948711 3.931234 7.414919 8.353363 5.035561 7.467312 2.159390 9.796456 1.105914 2.188223 4.174259 5.566761 5.839906 8.560321 7.271679 7.052578 2.536763 3.100962 9.878030 10.425660 10.273735 0.000000 2.644572 7.936520 9.479136 4.884005 7.163997 8.392125 4.724074 6.078676 5.947221 3.934867 7.420048 8.350917 5.050367 7.458286 2.159914 9.799065 1.105865 2.188506 4.193361 5.859577 5.576780 8.550848 7.038566 7.264957 3.101223 2.533010 9.883427 10.273684 10.428767 1.779222 0.000000 4.164286 9.516333 9.898644 6.426097 7.599093 9.387058 5.315799 7.305203 6.688535 5.150002 8.729560 8.962259 7.032049 7.390929 2.805894 10.859332 2.204047 1.105930 6.362342 7.616197 7.826729 8.425897 7.044550 6.807766 2.643250 3.201972 11.176008 11.383825 11.238427 2.553294 3.115169 0.000000 4.616804 10.117269 11.058985 6.990627 8.716803 10.303745 6.300406 8.069414 7.662880 5.841775 9.477570 10.037739 7.308155 8.667592 3.493973 11.762490 2.192515 1.103916 6.455545 7.975743 7.975674 9.736099 8.227772 8.226768 3.833662 3.839203 11.962767 12.262742 12.261188 2.529777 2.529217 1.784491 0.000000 4.169548 9.523619 9.893409 6.432258 7.593815 9.387957 5.312011 7.308207 6.686406 5.152534 8.733683 8.959001 7.043265 7.380202 2.805805 10.861155 2.204558 1.105964 6.375769 7.834367 7.632089 8.414600 6.800792 7.026911 3.190329 2.651728 11.180504 11.243500 11.380351 3.115372 2.555249 1.787639 1.784413 0.000000 C11H16N4O3 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 0 236.14269999999988 AuxInfo=1/0/N:18,13,14,16,17,15,8,9,11,10,12,7,4,5,6,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:34OO1O1NNNN2C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s4s7;s2s6s8;s3s5s6;s4;s5;s1;s6;s15;s17;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8274717 0.2194364 0.1745993 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= 9870 NPrTT= 50512 LenC2= 8618 LenP2D= 27730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.29D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 202 203 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -871.971756971773 -871.089162651739 0.882594320034 -871.864780972210 -0.775618320471 -872.358787522974 -0.494006550764 -872.370090915729 -0.011303392755 -872.390489947026 -0.020399031298 -872.393399852097 -0.002909905071 -872.393691175818 -0.000291323721 -872.393727316926 -0.000036141108 -872.393730348076 -0.000003031150 -872.393611906270 0.000118441806 -872.393611754769 0.000000151501 -872.393612261309 -0.000000506540 -872.393612340450 -0.000000079141 -872.393612362775 -0.000000022325 -872.393612363979 -0.000000001205 -872.393612364050 -0.000000000070 -872.393612364071 -0.000000000021 -872.393612364062 0.000000000009 -872.393612364 19 8.684432176608e+02 -4.734463316026e+03 1.644572668564e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736133. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 3.72D+02 1.07D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 2.23D+02 3.36D+00. 102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 7.45D-01 8.04D-02. 101 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 2.58D-04 1.75D-03. 69 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 4.17D-08 2.32D-05. 16 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 4.45D-12 2.31D-07. 2 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 6.58D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 494 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.359 2.246 171.556 0.024 0.005 89.549 364.733 12.273 362.179 0.108 0.074 144.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2196.500S 2017-05-31T22:07:59.000+02:00 -18.82351 -18.73955 -18.73954 -14.07826 -14.06460 -14.05347 -14.01110 -10.03626 -10.03330 -10.01470 -9.98562 -9.96814 -9.94980 -9.94310 -9.93116 -9.91806 -9.91322 -9.90179 -1.01949 -0.97967 -0.95238 -0.94353 -0.89156 -0.85359 -0.83493 -0.74006 -0.71925 -0.67291 -0.66765 -0.64692 -0.64181 -0.59076 -0.58338 -0.55027 -0.53529 -0.52758 -0.48869 -0.47356 -0.46251 -0.46079 -0.44478 -0.42613 -0.42048 -0.40375 -0.40227 -0.39720 -0.38781 -0.37786 -0.37267 -0.36703 -0.36382 -0.35098 -0.34557 -0.34048 -0.34006 -0.33810 -0.33570 -0.31466 -0.31204 -0.30058 -0.26921 -0.25564 -0.23747 -0.23352 -0.22638 -0.20878 -0.18640 -0.06185 -0.02412 0.00105 0.02155 0.06741 0.07186 0.07732 0.07910 0.08832 0.09331 0.10391 0.10481 0.11011 0.11252 0.13090 0.13475 0.14266 0.14893 0.15957 0.16186 0.16346 0.16418 0.17090 0.17253 0.17636 0.18174 0.18223 0.18987 0.19862 0.20212 0.21286 0.21589 0.21780 0.21937 0.23111 0.24201 0.24635 0.25738 0.26099 0.26217 0.27404 0.27415 0.27744 0.28442 0.29244 0.29774 0.30588 0.31074 0.31360 0.32376 0.33247 0.33872 0.34908 0.36396 0.36618 0.37687 0.37768 0.38183 0.40058 0.42128 0.42603 0.43142 0.44300 0.45571 0.46186 0.47742 0.48475 0.48662 0.49820 0.52833 0.53463 0.56963 0.59422 0.59945 0.61810 0.63698 0.66929 0.68901 0.69039 0.72457 0.75488 0.77497 0.78099 0.79576 0.81257 0.81493 0.83046 0.83592 0.84889 0.86323 0.87534 0.88143 0.89854 0.90577 0.92189 0.93047 0.94881 0.96792 0.99228 1.02409 1.03097 1.04315 1.06108 1.06741 1.07104 1.08351 1.08961 1.09090 1.10367 1.11478 1.11768 1.13849 1.15950 1.17727 1.18139 1.21136 1.23432 1.26795 1.28448 1.35118 1.43670 1.45125 1.46047 1.54081 1.68117 1.71785 1.74133 22.31775 22.39502 22.45494 22.48770 22.53234 22.55557 22.56749 22.57657 22.60121 22.63638 22.70715 31.47370 31.49374 31.50353 31.56899 41.51315 41.55554 41.57159 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 O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.246741 -0.281448 -0.274232 -0.202798 -0.156236 -0.223336 -0.118369 0.124780 0.087829 0.208403 0.162537 0.209754 -0.613654 -0.615004 -0.226598 -0.601642 -0.387638 -0.676638 0.248630 0.257104 0.257060 0.273009 0.243685 0.243706 0.224658 0.225418 0.268209 0.248293 0.248286 0.217753 0.217865 0.214142 0.229074 0.214139 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 O O O N N N N C C C C C C C C C C C -0.246741 -0.281448 -0.274232 -0.202798 -0.156236 -0.223336 -0.118369 0.124780 0.087829 0.208403 0.162537 0.209754 0.149140 0.145397 0.223477 0.163146 0.047980 -0.019284 0.00000 -2.26747822e+00 -8.50570709e-02 1.29269523e-03 2.28359184e+02 2.24566612e+00 1.71555696e+02 2.38460990e-02 4.69681406e-03 8.95489777e+01 -71.3539 -23.6165 -3.7219 -0.0003 0.0003 0.0003 3.1518 22.7058 41.2829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -71.3534 9.1095 40.6917 63.4408 72.3485 79.3040 90.8408 116.6982 126.7899 129.5119 143.7743 185.6016 220.6613 230.3327 231.0431 246.2315 250.2860 296.4369 321.3514 343.6494 373.8623 376.4623 390.8039 435.8253 450.7202 504.7306 559.7918 642.2353 646.8891 684.3912 703.1450 720.0885 733.7015 758.1752 758.3768 809.1660 877.7548 892.9421 929.5224 956.0603 979.9144 1029.8504 1047.8903 1050.8390 1128.7407 1129.9879 1131.6720 1134.5435 1145.5057 1167.6678 1189.5065 1216.7190 1227.8423 1228.3048 1265.4904 1277.2881 1297.4300 1304.0223 1361.2397 1366.0845 1392.4404 1403.3764 1412.5995 1427.2306 1448.7612 1463.8794 1466.2389 1472.1737 1475.4694 1476.8156 1478.3627 1479.0751 1480.4620 1481.2637 1489.8437 1503.7200 1512.1912 1577.2887 1615.6236 1651.7880 2981.0286 2998.5311 3005.4619 3005.9391 3010.7403 3014.7306 3045.4124 3067.8879 3086.9126 3087.7181 3094.4500 3102.3760 3106.5690 3135.3943 3136.3750 3137.7287 1.0632 2.6186 1.9966 3.9687 1.1003 2.9564 3.6171 3.9209 1.1742 3.1323 3.7111 3.9366 1.1162 5.2992 2.8677 4.3423 6.4110 2.8477 6.7790 3.3971 8.4612 5.4458 7.3000 6.7010 6.7567 5.4109 8.7047 10.7475 5.5102 11.9142 11.3119 7.4147 11.0764 1.6696 1.9209 7.4142 1.1448 2.1621 3.0887 6.0896 3.2228 2.6071 3.0775 2.8607 1.3057 1.2981 1.3012 2.2209 1.4707 2.5726 3.6445 5.2987 1.2476 2.7540 6.7542 1.1002 4.9361 1.4370 2.0964 2.9017 1.2128 2.0733 1.3489 1.2513 2.4065 1.4764 1.0401 1.1539 1.0433 1.1227 1.0431 1.0974 1.0416 1.0968 1.1073 2.4066 2.3095 8.0106 10.8198 10.6128 1.0360 1.0597 1.0452 1.0452 1.0327 1.0331 1.1019 1.1046 1.0992 1.1054 1.1025 1.1022 1.1023 1.1026 1.1023 1.1011 0.0032 0.0001 0.0019 0.0094 0.0034 0.0110 0.0176 0.0315 0.0111 0.0310 0.0452 0.0799 0.0320 0.1656 0.0902 0.1551 0.2366 0.1474 0.4125 0.2364 0.6968 0.4547 0.6569 0.7499 0.8087 0.8122 1.6071 2.6118 1.3586 3.2879 3.2952 2.2653 3.5131 0.5655 0.6509 2.8601 0.5197 1.0157 1.5723 3.2795 1.8233 1.6292 1.9910 1.8612 0.9801 0.9766 0.9818 1.6843 1.1370 2.0667 3.0383 4.6217 1.1081 2.4481 6.3730 1.0576 4.8956 1.4397 2.2887 3.1905 1.3854 2.4058 1.5859 1.5018 2.9760 1.8641 1.3175 1.4735 1.3382 1.4427 1.3432 1.4145 1.3451 1.4179 1.4481 3.2062 3.1116 11.7419 16.6399 17.0604 5.4245 5.6139 5.5623 5.5642 5.5156 5.5322 6.0212 6.1253 6.1712 6.2095 6.2200 6.2500 6.2679 6.3861 6.3888 6.3869 0.0800 0.1436 0.1167 0.1775 0.0686 0.0923 0.3581 0.3813 3.9918 14.4848 5.7715 6.3966 0.0016 0.8699 3.2758 2.5087 0.0538 5.5962 0.0078 7.0628 0.0060 10.7912 14.2808 10.6407 19.7411 21.1694 2.5068 6.5209 9.1282 1.3437 7.2149 11.1791 14.9698 5.0999 4.8258 3.7035 1.9340 9.1485 58.4856 32.9973 188.0489 29.3363 16.5566 6.0225 0.6713 0.2915 0.0307 6.2561 0.3719 87.7194 40.7291 20.4793 0.4843 2.7433 50.2873 0.0184 14.1785 29.2057 133.4197 38.5685 35.2037 52.1122 8.7997 62.6854 581.6055 18.8105 15.8532 14.1664 18.1836 18.9489 15.7406 6.2246 14.0940 2.2621 53.1613 132.5605 188.0350 59.7317 487.4373 496.4577 30.0630 3.5345 2.2458 81.0478 31.2344 22.7254 0.3169 0.8805 40.3650 82.8990 20.1327 18.6350 13.4678 3.6424 0.7407 0.4140 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.52 0.49 0.09 -0.34 -0.49 -0.09 -0.34 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 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