Gaussian 09 GINC-KIMIK2064 CBGUSER 000078466 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:13,5,6,11,12,10,7,8,2,9,3,4,1/E:(2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:31OCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s4;s8;s7s9;s9;s1;s12;s2;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16517.inp" -scrdir="/scratch/" chk=000078466.chk nprocshared=4 mem=3GB #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 000078466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 4 12 3 5 6 14 4 7 8 15 16 17 18 19 20 10 21 9 22 10 11 23 24 25 26 13 27 28 29 30 31 1.3624 1.4262 1.4931 1.5398 1.5399 1.0969 1.395 1.3948 1.395 1.0953 1.0955 1.0957 1.0956 1.0955 1.0953 1.3947 1.0865 1.3949 1.0872 1.3949 1.4913 1.0868 1.0953 1.0945 1.0954 1.5139 1.0972 1.0954 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 5 5 6 2 2 4 1 1 3 2 2 2 15 15 16 2 2 2 18 18 19 3 3 10 4 4 9 8 8 10 7 7 9 9 9 9 24 24 25 1 1 1 13 13 27 12 12 12 29 29 30 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 5 6 14 6 14 14 4 7 7 3 8 8 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 9 22 22 10 11 11 9 23 23 24 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 117.0218 112.4134 112.4244 109.9891 109.8862 105.8727 105.8444 120.7222 119.2696 120.0082 120.7466 119.2606 119.9929 112.0496 110.4999 110.7604 107.6531 107.8727 107.8428 110.7845 110.5002 112.0374 107.8523 107.8589 107.6449 119.9986 121.3515 118.6499 119.9923 120.1903 119.8162 120.0029 120.0155 119.9816 120.0051 119.3051 120.6897 111.0664 110.0646 111.2481 108.755 106.9846 108.6205 109.0063 110.9966 108.974 109.167 109.8447 108.8408 110.9636 110.6304 110.5682 108.841 108.8342 106.8897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 4 4 4 5 5 6 6 14 14 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 2 2 7 7 2 2 4 4 1 1 3 3 3 3 21 21 4 4 22 22 8 8 11 11 8 8 8 10 10 10 1 1 1 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 4 4 12 12 12 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 3 8 13 27 28 4 7 4 7 4 7 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 8 1 8 10 21 10 21 9 22 9 22 9 23 9 23 10 11 10 11 7 23 7 23 24 25 26 24 25 26 29 30 31 29 30 31 29 30 31 120.0025 -59.9963 -150.6039 -30.329 89.5214 -117.6331 62.3118 117.7386 -62.3165 0.067 -179.9881 -65.1871 174.764 55.3204 60.8275 -59.2214 -178.665 174.6998 54.6509 -64.7926 -55.2656 -174.7367 65.2328 178.7261 59.255 -60.7756 64.8356 -54.6355 -174.6661 -0.0465 179.9524 -179.9909 0.0079 -179.9478 0.0137 -0.0025 179.959 179.9929 -0.4204 -0.006 179.5808 -0.0048 179.8847 -179.9673 -0.0777 -0.0013 179.9924 -179.5897 0.404 0.0067 -179.8813 -179.987 0.125 -33.0269 87.4709 -152.0818 146.9669 -92.5354 27.9119 -179.3129 -58.3974 59.8218 59.2916 -179.7928 -61.5736 -59.9782 60.9374 179.1566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 6213 LenP2D= 20880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.67D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00243 0.00272 0.00466 0.00746 0.00860 0.01587 0.01674 0.01824 0.02145 0.02156 0.02157 0.02161 0.02162 0.02189 0.02305 0.03948 0.04944 0.05407 0.05416 0.05476 0.05482 0.05573 0.05673 0.05761 0.05812 0.05827 0.07187 0.07274 0.11183 0.14010 0.15749 0.15884 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16037 0.16092 0.16122 0.16570 0.16861 0.18253 0.20868 0.22422 0.22810 0.23762 0.24878 0.25083 0.25393 0.28510 0.28712 0.30881 0.31168 0.33063 0.33969 0.34085 0.34139 0.34161 0.34168 0.34184 0.34184 0.34204 0.34211 0.34215 0.34232 0.34252 0.34281 0.34324 0.34405 0.34988 0.35211 0.35285 0.36134 0.37273 0.42406 0.42908 0.46068 0.46834 0.47752 0.49655 0.51631 RFO step: Lambda=-2.09385802D-07. 1 2 3 0.00246738 0.00000375 0.00000000 0.00000313 0.00000014 0.00000014 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 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 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 2.66600 2.78348 2.89414 2.93277 2.93384 2.08667 2.69507 2.67074 2.67721 2.09086 2.09072 2.08812 2.08801 2.09080 2.09094 2.67040 2.07294 2.67876 2.06957 2.67370 2.87277 2.07176 2.08808 2.09333 2.08656 2.88571 2.09761 2.09761 2.08884 2.08520 2.08519 2.06455 1.94565 1.94123 1.87560 1.93472 1.88242 1.88106 2.12082 2.11929 2.04304 2.01990 2.14792 2.11535 1.94380 1.92767 1.93881 1.88034 1.88147 1.88959 1.93823 1.92872 1.94157 1.88976 1.88170 1.88179 2.13297 2.07103 2.07917 2.10792 2.10391 2.07136 2.06706 2.10142 2.11452 2.09999 2.09427 2.08892 1.94875 1.93966 1.94313 1.87175 1.88445 1.87258 1.86410 1.91270 1.91251 1.94130 1.94058 1.89249 1.92216 1.93047 1.93148 1.89407 1.89415 1.89052 -3.13686 0.00007 3.13557 -1.04284 1.03177 -2.09864 1.05158 2.01556 -1.11740 -0.03948 3.11075 -1.09199 3.10254 1.00554 1.08065 -1.00800 -3.10500 3.13614 1.04749 -1.04952 -1.00048 -3.09802 1.09546 3.10755 1.01001 -1.07969 1.05124 -1.04630 -3.13600 0.00032 -3.13670 3.13364 -0.00338 3.13545 -0.00176 0.00212 -3.13509 -3.13788 0.00385 -0.00119 3.14054 0.00375 -3.13819 3.14094 -0.00100 0.00701 -3.11469 -3.13471 0.02677 -0.00825 3.13369 3.11330 -0.02794 -0.59299 1.49613 -2.70065 2.56904 -1.62503 0.46138 -3.13904 -1.04543 1.04979 1.05775 -3.13182 -1.03660 -1.05330 1.04031 3.13554 0.00011 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00010 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00004 -0.00005 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00012 0.00010 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00005 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00110 -0.00003 0.00015 0.00010 -0.00055 -0.00041 -0.00034 -0.00021 -0.00044 -0.00031 0.00055 0.00062 0.00051 0.00030 0.00036 0.00025 0.00079 0.00085 0.00074 -0.00025 -0.00032 -0.00025 0.00007 0.00000 0.00007 -0.00046 -0.00053 -0.00046 -0.00053 -0.00037 -0.00066 -0.00049 0.00010 0.00009 0.00023 0.00021 0.00057 0.00073 0.00040 0.00056 0.00014 0.00012 0.00016 0.00014 -0.00002 0.00000 -0.00017 -0.00016 -0.00025 -0.00023 -0.00026 -0.00025 -0.00102 -0.00109 -0.00118 -0.00100 -0.00108 -0.00116 -0.00124 -0.00132 -0.00111 -0.00127 -0.00135 -0.00114 -0.00143 -0.00151 -0.00130 0.00016 -0.00009 -0.00002 -0.00001 -0.00002 -0.00002 -0.00020 -0.00003 -0.00005 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00005 0.00001 -0.00007 -0.00007 -0.00006 -0.00002 0.00001 -0.00002 -0.00003 -0.00005 -0.00005 -0.00006 -0.00003 -0.00002 -0.00001 -0.00002 0.00015 0.00001 0.00002 0.00007 -0.00013 -0.00014 -0.00006 0.00001 0.00005 -0.00041 0.00030 0.00011 0.00006 0.00002 -0.00001 -0.00006 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0.00020 0.00023 0.00028 -0.00002 0.00001 -0.00023 -0.00020 -0.00029 -0.00035 -0.00031 -0.00037 -0.00490 -0.00496 -0.00500 -0.00487 -0.00493 -0.00497 -0.00317 -0.00302 -0.00287 -0.00307 -0.00292 -0.00276 -0.00342 -0.00327 -0.00312 2.66666 2.78359 2.89426 2.93276 2.93378 2.08662 2.69489 2.67081 2.67716 2.09081 2.09071 2.08809 2.08798 2.09080 2.09093 2.67027 2.07294 2.67869 2.06950 2.67378 2.87266 2.07175 2.08808 2.09334 2.08651 2.88566 2.09757 2.09759 2.08884 2.08516 2.08517 2.06458 1.94559 1.94115 1.87537 1.93481 1.88260 1.88117 2.12087 2.11944 2.04284 2.01941 2.14811 2.11566 1.94370 1.92772 1.93885 1.88030 1.88151 1.88960 1.93828 1.92880 1.94143 1.88974 1.88174 1.88179 2.13298 2.07099 2.07921 2.10776 2.10391 2.07152 2.06703 2.10154 2.11444 2.10007 2.09433 2.08878 1.94884 1.93964 1.94308 1.87167 1.88450 1.87259 1.86381 1.91274 1.91241 1.94136 1.94066 1.89270 1.92209 1.93069 1.93127 1.89411 1.89405 1.89064 -3.13623 0.00043 3.13442 -1.04407 1.03075 -2.10067 1.04981 2.01353 -1.11918 -0.04145 3.10903 -1.09175 3.10287 1.00579 1.08081 -1.00776 -3.10484 3.13658 1.04801 -1.04906 -1.00042 -3.09802 1.09550 3.10769 1.01009 -1.07958 1.05104 -1.04656 -3.13622 -0.00031 -3.13707 3.13277 -0.00399 3.13551 -0.00178 0.00243 -3.13487 -3.13711 0.00484 -0.00071 3.14123 0.00389 -3.13799 3.14117 -0.00071 0.00700 -3.11468 -3.13494 0.02656 -0.00854 3.13335 3.11299 -0.02831 -0.59789 1.49117 -2.70565 2.56417 -1.62996 0.45641 3.14098 -1.04845 1.04693 1.05469 -3.13474 -1.03936 -1.05671 1.03704 3.13242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000023 0.008234 0.002468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.768070e-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 1 1 2 2 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 4 12 3 5 6 14 4 7 8 15 16 17 18 19 20 10 21 9 22 10 11 23 24 25 26 13 27 28 29 30 31 1.4108 1.473 1.5315 1.552 1.5525 1.1042 1.4262 1.4133 1.4167 1.1064 1.1064 1.105 1.1049 1.1064 1.1065 1.4131 1.097 1.4175 1.0952 1.4149 1.5202 1.0963 1.105 1.1077 1.1042 1.5271 1.11 1.11 1.1054 1.1034 1.1034 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 3 3 3 5 5 6 2 2 4 1 1 3 2 2 2 15 15 16 2 2 2 18 18 19 3 3 10 4 4 9 8 8 10 7 7 9 9 9 9 24 24 25 1 1 1 13 13 27 12 12 12 29 29 30 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 5 6 14 6 14 14 4 7 7 3 8 8 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 9 22 22 10 11 11 9 23 23 24 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 118.2898 111.4776 111.2244 107.4638 110.8515 107.8546 107.7768 121.5143 121.4265 117.0575 115.7319 123.0668 121.2008 111.3714 110.4474 111.0858 107.7357 107.8001 108.2654 111.0526 110.5073 111.2438 108.2754 107.8137 107.8185 122.2103 118.6614 119.1278 120.7748 120.5453 118.6799 118.4341 120.4025 121.1533 120.3209 119.9928 119.6863 111.6549 111.1345 111.3331 107.2435 107.9709 107.2909 106.805 109.5898 109.5786 111.2285 111.187 108.432 110.1314 110.6077 110.6657 108.5225 108.5269 108.3189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 4 4 4 5 5 6 6 14 14 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 2 2 7 7 2 2 4 4 1 1 3 3 3 3 21 21 4 4 22 22 8 8 11 11 8 8 8 10 10 10 1 1 1 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 4 4 12 12 12 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 3 8 13 27 28 4 7 4 7 4 7 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 8 1 8 10 21 10 21 9 22 9 22 9 23 9 23 10 11 10 11 7 23 7 23 24 25 26 24 25 26 29 30 31 29 30 31 29 30 -179.729 0.004 179.6549 -59.7504 59.1163 -120.2433 60.2513 115.4829 -64.0225 -2.2619 178.2328 -62.5665 177.7627 57.6131 61.9169 -57.7539 -177.9034 179.6874 60.0165 -60.133 -57.3235 -177.5035 62.7653 178.0493 57.8693 -61.8619 60.2315 -59.9485 -179.6798 0.0185 -179.7199 179.5446 -0.1939 179.6481 -0.1009 0.1216 -179.6274 -179.787 0.2207 -0.0682 179.9395 0.215 -179.8049 179.9628 -0.0571 0.4019 -178.4588 -179.6057 1.5336 -0.4726 179.5473 178.3792 -1.601 -33.9758 85.7218 -154.7358 147.1949 -93.1075 26.4349 180.1462 -59.8988 60.1487 60.6048 -179.4402 -59.3928 -60.3494 59.6056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:13,5,6,11,12,10,7,8,2,9,3,4,1/E:(2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:31OCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s4;s8;s7s9;s9;s1;s12;s2;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856485 0.000000 2.396940 1.493069 0.000000 1.362395 2.510642 1.394978 0.000000 3.939916 1.539831 2.520624 3.584403 0.000000 3.940817 1.539856 2.520808 3.585351 2.520976 0.000000 3.665683 2.492211 1.394803 2.416122 3.086514 3.086784 0.000000 2.379116 3.789525 2.416136 1.395036 4.745219 4.746544 2.789921 0.000000 3.654043 4.282660 2.789669 2.416075 5.068403 5.069696 2.415975 1.394915 0.000000 4.152118 3.777057 2.415785 2.789799 4.380977 4.381891 1.394724 2.416114 1.394932 0.000000 4.879109 5.773954 4.280976 3.781995 6.512214 6.513628 3.781530 2.500201 1.491307 2.499789 0.000000 1.426231 3.891926 3.463041 2.378205 4.602160 5.170855 4.633439 2.965998 4.274765 4.960717 5.293411 0.000000 2.394208 4.371182 4.429507 3.604342 4.921158 5.566677 5.730990 4.425942 5.728277 6.280107 6.801158 1.513859 0.000000 2.364073 1.096915 2.133587 2.586187 2.120901 2.120545 3.399112 3.978475 4.777986 4.548788 6.243812 3.311305 3.499729 0.000000 4.729673 2.199320 2.848082 4.102383 1.095281 2.796231 2.891753 5.079301 5.103745 4.162857 6.482244 5.445832 5.922107 3.056780 0.000000 4.563139 2.180084 3.463084 4.450219 1.095516 2.760108 4.110377 5.702690 6.117300 5.441321 7.576215 5.178747 5.196392 2.420193 1.768485 0.000000 3.797468 2.183506 2.753740 3.518072 1.095693 3.482121 3.373610 4.579383 4.976725 4.469050 6.351334 4.130173 4.450793 2.491404 1.771104 1.770956 0.000000 3.799626 2.183777 2.753915 3.519877 3.482245 1.095619 3.373459 4.581678 4.978603 4.469977 6.353389 5.159292 5.608613 2.491600 3.809671 3.764442 4.333693 0.000000 4.563634 2.180105 3.463196 4.450823 2.760387 1.095508 4.110706 5.703661 6.118346 5.442145 7.577403 5.694667 5.816865 2.419669 3.132856 2.546165 3.764344 1.770998 0.000000 4.730669 2.199170 2.848468 4.103554 2.795628 1.095253 2.892359 5.081020 5.105563 4.164293 6.484254 5.953734 6.490155 3.056370 2.625020 3.131666 3.809363 1.770866 1.768364 0.000000 4.560434 2.716024 2.168584 3.409585 2.968922 2.969010 1.086461 3.876164 3.391256 2.139792 4.638552 5.544834 6.513371 3.777799 2.424993 3.899736 3.462280 3.461657 3.900068 2.425267 0.000000 2.619537 4.665768 3.402702 2.157217 5.641888 5.640336 3.877117 1.087216 2.153130 3.400132 2.704002 2.847499 4.322808 4.661889 6.069690 6.547409 5.382459 5.379727 6.545856 6.068632 4.963323 0.000000 5.238876 4.638412 3.395941 3.876526 5.077866 5.079652 2.147132 3.405573 2.162042 1.086786 2.718420 6.018078 7.345064 5.504332 4.651431 6.125618 5.202200 5.204425 6.127260 4.653893 2.447582 4.303572 0.000000 4.924076 6.254650 4.785261 4.031870 7.155194 6.957680 4.515776 2.665382 2.144266 3.352960 1.095278 5.291460 6.785826 6.581388 7.245211 8.180230 7.000593 6.649225 8.006203 7.042600 5.445475 2.473127 3.686469 0.000000 5.289474 6.234884 4.768734 4.252526 6.771124 7.144682 4.277782 2.997236 2.131187 3.033204 1.094519 5.447474 6.947678 6.687290 6.727470 7.850074 6.448646 7.107417 8.177608 7.118928 5.098249 3.092266 3.165975 1.780025 0.000000 5.718594 6.251840 4.787789 4.530669 6.972358 6.798682 4.020353 3.371657 2.146595 2.646918 1.095379 6.273805 7.766460 6.847701 6.793676 8.039691 6.926257 6.622216 7.888050 6.608385 4.698143 3.699243 2.452917 1.760800 1.778609 0.000000 2.087949 3.930610 3.408413 2.514307 4.324553 5.370899 4.404177 2.967755 4.072756 4.677736 5.062891 1.097242 2.141598 3.551487 5.075310 4.992680 3.646431 5.544384 5.930430 6.027024 5.276025 2.989823 5.671186 5.235624 5.029283 6.052620 0.000000 2.061529 4.805621 4.169428 2.879500 5.619727 5.994603 5.220360 3.011410 4.351705 5.294191 5.114416 1.095381 2.148835 4.269945 6.406741 6.242356 5.158866 5.839912 6.584838 6.751584 6.217222 2.495107 6.322274 4.907706 5.254411 6.145893 1.783278 0.000000 3.351113 5.330740 5.334068 4.464921 5.703630 6.595265 6.568069 5.109767 6.387313 7.022211 7.334083 2.161528 1.093551 4.500354 6.685683 5.958794 5.082501 6.685299 6.824798 7.491244 7.361984 4.873337 8.060479 7.293806 7.342872 8.353271 2.483511 2.497210 0.000000 2.647549 4.729668 4.861234 3.997095 5.496236 5.697451 6.213081 4.826600 6.186066 6.776395 7.244433 2.158459 1.095008 3.759223 6.519826 5.688090 5.202941 5.563520 5.884244 6.697351 7.000563 4.646073 7.861041 7.106025 7.515262 8.180951 3.058725 2.499157 1.779974 0.000000 2.657775 3.837172 4.222076 3.734020 4.173120 5.031981 5.540652 4.789190 5.984092 6.299960 7.198079 2.157763 1.095119 2.917819 5.225910 4.292713 3.725006 5.241644 5.138941 5.961730 6.177504 4.917380 7.341494 7.323313 7.352910 8.100317 2.493213 3.062742 1.779990 1.759294 0.000000 0.8559893 0.6658321 0.4172925 -9.88957 -9.88815 -9.88699 -9.88568 -9.88328 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2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13215 0.85957 0.93043 0.88968 1.18502 1.11255 1.19536 0.34375 0.23668 0.38684 1.17424 0.81408 0.72126 0.59532 0.89527 0.90042 0.85838 0.14807 0.10633 0.02855 1.17431 0.81385 0.75378 0.39048 0.92355 0.91274 0.79186 -0.14266 -0.23287 0.18749 1.17433 0.81380 0.76880 0.30746 0.84681 0.91113 0.82254 0.06207 -0.04913 0.18886 1.17425 0.81428 0.72823 0.68062 0.91910 0.91359 0.88039 0.22075 0.23060 0.15132 1.17425 0.81429 0.72805 0.68143 0.92302 0.89144 0.89928 0.21771 0.18760 0.19183 1.17433 0.81395 0.75236 0.52418 0.92701 0.93651 0.77550 0.04268 0.20739 0.24020 1.17428 0.81393 0.74608 0.54929 0.92024 0.93201 0.80681 0.12706 0.22599 0.26306 1.17436 0.81398 0.75853 0.35418 0.91141 0.92034 0.77254 -0.16064 -0.22976 0.18253 1.17433 0.81400 0.74778 0.55272 0.93459 0.91833 0.78946 0.19863 0.09122 0.24878 1.17415 0.81428 0.72567 0.71512 0.89415 0.93064 0.93030 0.16715 0.23613 0.23275 1.17436 0.81422 0.74935 0.57648 0.92540 0.81641 0.87159 0.07942 0.08940 0.13984 1.17420 0.81430 0.72801 0.67340 0.86894 0.92955 0.93517 0.11875 0.21430 0.22977 0.51874 0.23524 0.51635 0.27201 0.51570 0.26966 0.51548 0.26338 0.51461 0.25314 0.51581 0.27163 0.51642 0.27548 0.52151 0.23605 0.51887 0.24042 0.52144 0.24330 0.51439 0.26147 0.51257 0.25379 0.51432 0.26126 0.51971 0.27760 0.52329 0.27281 0.51249 0.27773 0.51232 0.25666 0.51267 0.26314 -0.1733 -0.9942 1.2773 1.6278 -74.7752 -72.4135 -83.3893 -0.8664 1.0229 -0.9000 2.0841 4.4458 -6.5300 -0.8664 1.0229 -0.9000 -24.4538 -15.0132 -5.8353 -4.2440 -2.7051 1.5187 -3.5002 -3.9880 2.4288 -5.5579 -1987.7874 -1512.1954 -303.3754 -24.0899 -11.9656 -47.7235 15.6075 -9.1779 -0.9957 -577.3798 -399.7878 -318.5921 2.2054 1.3159 -6.1663 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 0 160.12779999999998 AuxInfo=1/0/N:13,5,6,11,12,10,7,8,2,9,3,4,1/E:(2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:31OCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s4;s8;s7s9;s9;s1;s12;s2;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839430 0.000000 2.402365 1.531513 0.000000 1.410784 2.581262 1.426172 0.000000 3.960433 1.551954 2.548450 3.664418 0.000000 3.894472 1.552524 2.545080 3.625861 2.556201 0.000000 3.686328 2.569059 1.413293 2.421795 3.139772 3.167231 0.000000 2.485645 3.886223 2.476780 1.416719 4.845750 4.811866 2.803366 0.000000 3.773515 4.412332 2.880837 2.464064 5.186328 5.176293 2.453050 1.417539 0.000000 4.225861 3.879944 2.474541 2.816250 4.461898 4.475480 1.413114 2.433352 1.414864 0.000000 5.035366 5.932268 4.400769 3.856152 6.654183 6.656038 3.853392 2.549815 1.520204 2.557009 0.000000 1.472956 4.310808 3.756033 2.475801 5.376463 5.298887 4.897222 2.883937 4.301470 5.126995 5.239031 0.000000 2.408752 4.924077 4.799424 3.739575 5.913362 5.821382 6.092457 4.382617 5.796333 6.517210 6.765974 1.527051 0.000000 2.286484 1.104218 2.140059 2.613807 2.163032 2.162504 3.444143 4.028339 4.862322 4.614507 6.353546 3.675443 4.020443 0.000000 4.732293 2.210034 2.840670 4.142187 1.106436 2.836908 2.903007 5.134331 5.171955 4.195922 6.575496 6.160014 6.853300 3.097298 0.000000 4.608685 2.198243 3.507752 4.558161 1.106362 2.789281 4.171967 5.827782 6.251252 5.530042 7.734235 5.993529 6.287323 2.505016 1.787187 0.000000 3.846413 2.205328 2.796655 3.616250 1.104986 3.523929 3.432265 4.701617 5.112244 4.563093 6.506947 5.128974 5.670129 2.514664 1.786808 1.792024 0.000000 3.728506 2.205368 2.789496 3.547376 3.523539 1.104929 3.472796 4.639566 5.092318 4.583205 6.507676 4.988100 5.504764 2.514098 3.857411 3.801166 4.379849 0.000000 4.551640 2.199543 3.505847 4.527174 2.791303 1.106405 4.193584 5.799581 6.243198 5.541677 7.736079 5.923275 6.199857 2.504811 3.170960 2.566953 3.802620 1.792126 0.000000 4.674015 2.208959 2.836126 4.105613 2.834704 1.106479 2.932491 5.100036 5.160457 4.209820 6.576574 6.088813 6.770121 3.095913 2.667064 3.166884 3.856025 1.786951 1.788199 0.000000 4.563799 2.759530 2.165148 3.418065 2.980683 3.038146 1.096953 3.900262 3.439947 2.170085 4.725471 5.869663 6.964406 3.810055 2.397405 3.912482 3.479103 3.560987 3.957804 2.469842 0.000000 2.753454 4.766902 3.469072 2.187129 5.754158 5.707401 3.898520 1.095167 2.167692 3.421931 2.735158 2.548667 4.065193 4.716094 6.137212 6.689524 5.518134 5.432476 6.649049 6.090673 4.995392 0.000000 5.321814 4.747633 3.459874 3.912514 5.161257 5.186176 2.178929 3.430295 2.177200 1.096329 2.766489 6.201062 7.607530 5.581169 4.688318 6.211287 5.297792 5.336632 6.232846 4.715821 2.495128 4.330524 0.000000 5.107905 6.428517 4.921544 4.124274 7.315675 7.108614 4.599114 2.732173 2.184418 3.418509 1.104962 5.036148 6.534002 6.709173 7.354121 8.361179 7.176855 6.808569 8.179953 7.138278 5.542502 2.521133 3.740169 0.000000 5.447485 6.399990 4.896114 4.331094 6.926451 7.299935 4.366382 3.054108 2.180015 3.114493 1.107741 5.574869 7.077982 6.794885 6.842157 8.021386 6.615348 7.268581 8.347560 7.235122 5.205135 3.125066 3.248215 1.781491 0.000000 5.886287 6.426046 4.920378 4.620079 7.114440 6.968108 4.104947 3.434048 2.179785 2.708600 1.104159 6.207148 7.729748 6.980138 6.882995 8.194512 7.075426 6.818641 8.067636 6.724098 4.797968 3.747707 2.497068 1.786887 1.781386 0.000000 2.120868 4.818132 4.094330 2.765290 5.668302 5.989816 5.087451 2.831725 4.178922 5.136062 4.939158 1.110005 2.188949 4.282487 6.396889 6.368589 5.225627 5.806913 6.657106 6.694955 6.099837 2.310319 6.165676 4.758471 5.065318 5.990182 0.000000 2.120726 4.813577 4.088596 2.760635 6.047069 5.578354 5.076789 2.822879 4.168014 5.122552 4.940183 1.110005 2.188427 4.297190 6.736942 6.709082 5.925552 5.076050 6.287622 6.300196 6.087654 2.302305 6.149601 4.547060 5.423058 5.854155 1.800932 0.000000 3.381807 6.009718 5.782745 4.610195 6.989264 6.893309 7.015876 5.013727 6.424620 7.298334 7.211181 2.171546 1.105364 5.123850 7.917981 7.374291 6.690982 6.518278 7.282278 7.829256 7.938863 4.477156 8.370282 6.840555 7.473253 8.210479 2.535133 2.532867 0.000000 2.660035 4.812092 4.889584 4.003450 5.937269 5.443602 6.221412 4.801583 6.176062 6.771779 7.233645 2.176146 1.103443 3.861091 6.889498 6.197602 5.886838 5.003268 5.723662 6.449547 7.015033 4.610591 7.858451 6.995588 7.681121 8.115747 3.105581 2.534339 1.792864 0.000000 2.662969 4.820523 4.897759 4.009386 5.557697 5.865581 6.233317 4.808644 6.185446 6.784654 7.234425 2.176873 1.103434 3.848790 6.563595 5.833906 5.190557 5.742183 6.128466 6.836948 7.029054 4.615590 7.873667 7.134850 7.435875 8.215418 2.534487 3.105736 1.792906 1.789004 0.000000 0.7423292 0.6787079 0.3874663 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 6555 NPrTT= 32712 LenC2= 6186 LenP2D= 20623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.25D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.224769525133 -542.334113152489 -0.109343627356 -542.532860379519 -0.198747227030 -542.535038364762 -0.002177985243 -542.543046363201 -0.008007998439 -542.543521764870 -0.000475401670 -542.543527693258 -0.000005928387 -542.543529760364 -0.000002067107 -542.543515764362 0.000013996003 -542.543515919181 -0.000000154819 -542.543515963502 -0.000000044321 -542.543516080412 -0.000000116911 -542.543516085434 -0.000000005022 -542.543516085492 -0.000000000058 -542.543516085520 -0.000000000027 -542.543516085526 -0.000000000006 -542.543516086 16 5.405737549083e+02 -2.877206994967e+03 9.863930009369e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.81656760e-02 -3.91141654e-01 5.02520621e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030582132 0.008586012 -0.021084523 0.020484127 0.009761194 -0.000706058 0.015894168 0.012340178 -0.000668563 -0.024396847 0.002151836 0.004188665 -0.000240997 -0.001403746 0.002108564 -0.000890620 -0.000686424 -0.002835505 -0.009668752 0.001650950 0.000977649 -0.004885197 -0.004088777 0.000322718 -0.009844139 -0.005404287 -0.002210440 -0.001781316 0.011527221 0.002840305 -0.007991309 -0.002867407 -0.003104845 0.005997582 -0.019686424 0.010778124 0.005275693 0.002422287 -0.004633809 0.000094570 -0.007713601 -0.002000257 -0.004729271 0.005038573 0.001910294 0.006340475 0.002761551 -0.000477688 -0.000412965 -0.004022804 0.005455205 -0.001734044 -0.001859360 -0.005765366 0.006423928 0.002597511 -0.000007147 -0.004765724 0.005207553 0.001600520 0.003896078 0.005812455 0.000718365 -0.000385349 -0.005931875 -0.001816841 -0.006648678 0.001893675 0.000857786 -0.001462306 -0.006314859 -0.001915473 -0.005048106 -0.004273314 0.006080706 -0.005081420 0.003349850 0.001059473 -0.005519270 0.002142050 0.006332216 -0.005389108 -0.008984810 -0.000068834 0.001295916 -0.005911814 0.004060287 0.001749966 -0.002702919 -0.005513729 0.002840784 0.004609524 0.003518202 0.030582132 0.007381974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.560784603724 -542.560809017715 -0.000024413990 -542.560808339407 0.000000678308 -542.560809203013 -0.000000863606 -542.560809209200 -0.000000006187 -542.560809213973 -0.000000004773 -542.560809214305 -0.000000000332 -542.560809214300 0.000000000005 -542.560809214314 -0.000000000015 -542.560809214 9 5.396532412415e+02 -2.841526303844e+03 9.691591344585e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.781044 -9.952783 -9.952039 -9.907131 -9.897029 -9.893175 -9.892854 -9.891995 -9.891889 -9.887302 -9.887254 -9.872559 -9.872381 -0.956220 -0.770083 -0.720379 -0.699056 -0.670299 -0.651823 -0.611571 -0.601712 -0.572406 -0.536259 -0.520379 -0.496071 -0.458664 -0.429401 -0.425667 -0.411585 -0.380497 -0.375627 -0.369984 -0.367975 -0.355284 -0.352577 -0.346059 -0.334803 -0.333195 -0.326493 -0.320573 -0.304948 -0.303197 -0.291297 -0.284034 -0.270929 -0.260406 -0.257881 -0.205432 -0.179744 -0.025794 -0.013944 0.058469 0.087439 0.092592 0.096856 0.103809 0.113648 0.119972 0.127040 0.134669 0.136863 0.153812 0.154975 0.161448 0.162809 0.170828 0.174228 0.176930 0.182522 0.186394 0.187223 0.195283 0.198843 0.203722 0.210675 0.218464 0.228330 0.233860 0.243165 0.254567 0.268458 0.271508 0.275496 0.276584 0.284523 0.290285 0.300023 0.310097 0.319685 0.327203 0.339584 0.354957 0.358226 0.360446 0.383712 0.388449 0.396417 0.401449 0.404881 0.419736 0.429892 0.447243 0.450007 0.455692 0.467591 0.470043 0.487460 0.501714 0.507207 0.530659 0.560758 0.573940 0.600179 0.635922 0.641753 0.667055 0.706673 0.753391 0.761634 0.802850 0.849664 0.864267 0.872531 0.895262 0.903933 0.940349 0.951644 0.963643 0.976549 0.994222 1.048628 1.065166 1.069523 1.072262 1.077405 1.082729 1.091867 1.102340 1.117436 1.120629 1.139865 1.145159 1.171527 1.210502 1.220417 1.244231 1.250441 1.287696 1.302166 1.353475 1.413356 1.493336 1.805843 22.327740 22.503785 22.550680 22.590496 22.605038 22.630048 22.635604 22.644639 22.696838 22.720310 22.728063 22.813368 41.574906 29.116133 15.959581 15.955663 15.956243 15.954434 15.953424 15.958733 15.954473 15.956369 15.954615 15.956197 15.957224 15.957302 2.518946 1.512050 1.432089 1.512078 1.462495 1.677314 1.489444 1.347385 1.509468 1.455301 1.539822 1.344485 1.488905 1.177493 1.025133 1.275209 1.222976 1.140500 1.017594 0.950106 1.031390 1.416898 1.150012 1.186878 1.257824 0.998897 1.378606 1.078421 1.329653 1.634607 1.232993 1.389318 1.453487 1.724322 1.237189 1.636942 1.418112 1.585605 2.016382 1.127231 1.143059 1.128180 1.583995 1.116599 1.195062 1.060303 1.139050 1.022975 1.098318 1.148419 1.196128 1.219237 1.117353 1.108057 1.269754 0.938378 1.081872 1.201185 1.274426 1.046693 1.049207 1.141003 1.968588 1.294912 1.164047 1.060835 1.459399 1.416898 1.242164 1.440846 1.253771 1.241036 1.478816 1.614431 1.616180 1.472518 1.252521 1.558621 1.503150 1.269571 1.751178 2.164357 1.902015 1.790414 2.369311 2.049393 2.059240 2.195705 2.393946 2.191556 2.136108 1.951913 1.693704 2.487496 1.693097 2.093426 1.674917 1.961790 1.625120 2.323356 3.383934 2.586013 2.048401 1.919588 2.231088 2.309545 2.455019 2.673567 2.805497 2.990554 3.092030 3.073523 3.068164 2.886466 3.179741 2.994723 2.857855 2.721520 2.524641 2.621523 2.738957 2.624811 2.637441 2.555599 2.680993 2.908752 2.566042 2.584291 2.839617 2.768803 2.982499 2.918958 2.617560 2.578453 2.637439 2.712209 2.847478 2.908513 3.039097 5.416674 57.409359 57.404677 57.413177 57.404942 57.408135 57.383642 57.397116 57.389537 57.385228 57.399380 57.395551 57.384854 105.841969 5.396532412415D+02 PT1709.900S 2017-06-13T10:24:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.272020 -0.241897 0.427472 0.153324 -0.713135 -0.708899 -0.394125 -0.558739 0.502547 -0.469829 -0.820356 -0.236474 -0.686398 0.246028 0.211642 0.214646 0.221135 0.232243 0.212561 0.208100 0.242447 0.240714 0.235258 0.224134 0.233644 0.224418 0.202687 0.203900 0.209774 0.231014 0.224188 0.00000 -9.89318 -9.89285 -9.89199 -9.89189 -9.88730 -9.88725 -9.87256 -9.87238 -0.95622 -0.77008 -0.72038 -0.69906 -0.67030 -0.65182 -0.61157 -0.60171 -0.57241 -0.53626 -0.52038 -0.49607 -0.45866 -0.42940 -0.42567 -0.41158 -0.38050 -0.37563 -0.36998 -0.36797 -0.35528 -0.35258 -0.34606 -0.33480 -0.33320 -0.32649 -0.32057 -0.30495 -0.30320 -0.29130 -0.28403 -0.27093 -0.26041 -0.25788 -0.20543 -0.17974 -0.02579 -0.01394 0.05847 0.08744 0.09259 0.09686 0.10381 0.11365 0.11997 0.12704 0.13467 0.13686 0.15381 0.15498 0.16145 0.16281 0.17083 0.17423 0.17693 0.18252 0.18639 0.18722 0.19528 0.19884 0.20372 0.21068 0.21846 0.22833 0.23386 0.24316 0.25457 0.26846 0.27151 0.27550 0.27658 0.28452 0.29029 0.30002 0.31010 0.31968 0.32720 0.33958 0.35496 0.35823 0.36045 0.38371 0.38845 0.39642 0.40145 0.40488 0.41974 0.42989 0.44724 0.45001 0.45569 0.46759 0.47004 0.48746 0.50171 0.50721 0.53066 0.56076 0.57394 0.60018 0.63592 0.64175 0.66705 0.70667 0.75339 0.76163 0.80285 0.84966 0.86427 0.87253 0.89526 0.90393 0.94035 0.95164 0.96364 0.97655 0.99422 1.04863 1.06517 1.06952 1.07226 1.07740 1.08273 1.09187 1.10234 1.11744 1.12063 1.13986 1.14516 1.17153 1.21050 1.22042 1.24423 1.25044 1.28770 1.30217 1.35347 1.41336 1.49334 1.80584 22.32774 22.50378 22.55068 22.59050 22.60504 22.63005 22.63560 22.64464 22.69684 22.72031 22.72806 22.81337 41.57491 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78104 -9.95278 -9.95204 -9.90713 -9.89703 -9.89318 -9.89285 -9.89199 -9.89189 -9.88730 -9.88725 -9.87256 -9.87238 -0.95622 -0.77008 -0.72038 -0.69906 -0.67030 -0.65182 -0.61157 -0.60171 -0.57241 -0.53626 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13233 0.85936 0.94265 0.90903 1.11686 1.00319 1.31040 0.34331 0.18991 0.47377 1.17430 0.81411 0.72044 0.60770 0.88279 0.89420 0.84840 0.15448 0.10414 0.02267 1.17437 0.81392 0.75007 0.43404 0.91309 0.89259 0.78565 -0.12829 -0.24770 0.22253 1.17445 0.81381 0.77032 0.36172 0.81060 0.90519 0.81416 0.05087 -0.07435 0.20979 1.17428 0.81432 0.72676 0.69014 0.91567 0.89575 0.88408 0.21703 0.20775 0.17409 1.17428 0.81432 0.72700 0.68892 0.91590 0.89903 0.87996 0.21716 0.21461 0.16678 1.17438 0.81399 0.75152 0.53909 0.91813 0.93607 0.76129 0.03203 0.20212 0.25350 1.17429 0.81400 0.74135 0.56308 0.90166 0.92948 0.81396 0.09681 0.20769 0.30084 1.17442 0.81400 0.75586 0.40306 0.89664 0.91597 0.75767 -0.15827 -0.23475 0.20315 1.17436 0.81406 0.74633 0.55928 0.92587 0.91159 0.78555 0.19001 0.08059 0.26257 1.17420 0.81431 0.72355 0.73020 0.88549 0.92006 0.92311 0.17487 0.23548 0.23508 1.17442 0.81421 0.74728 0.60510 0.93240 0.68555 0.96247 0.09867 0.03926 0.17651 1.17422 0.81432 0.72509 0.69042 0.86482 0.91751 0.93568 0.13074 0.19757 0.23758 0.51490 0.23130 0.51206 0.28195 0.51131 0.27941 0.51100 0.26231 0.51105 0.26189 0.51138 0.27972 0.51184 0.28117 0.51719 0.25538 0.51722 0.23958 0.51677 0.25633 0.51046 0.26862 0.50740 0.25947 0.51053 0.26550 0.51475 0.28001 0.51474 0.28005 0.50789 0.28615 0.50858 0.26063 0.50862 0.26072 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.280810 -0.223228 0.389743 0.163425 -0.699877 -0.697965 -0.382120 -0.543171 0.472252 -0.450219 -0.816351 -0.235864 -0.687942 0.253800 0.205997 0.209277 0.226684 0.227064 0.208899 0.206998 0.227427 0.243200 0.226897 0.220923 0.233136 0.223966 0.205241 0.205204 0.205965 0.230792 0.230658 0.00000 -8.54524190e-02 -7.04874673e-01 1.71143058e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2172 -1.7916 0.0435 1.8053 -75.5973 -69.9071 -83.3134 -1.4489 -0.3781 -0.1365 0.6753 6.3655 -7.0408 -1.4489 -0.3781 -0.1365 -34.3339 -29.8966 -24.4702 -2.8674 -5.5917 -6.7287 -2.8209 -8.2378 -7.8927 0.3841 -1952.7262 -1774.1461 -289.1422 -26.2626 18.5143 -64.0612 -4.8274 19.7881 -8.0384 -616.8563 -392.6145 -372.6227 -4.3940 7.9686 -7.2993 0 -542.5608092 3.906E-9 3.609E-5 0.5020782,4.7326069,-5.2346851,-1.0772429,-0.2811451,-0.1015131 C01 [X(C12H18O1)] -0.0854524 -0.7048747 0.0171143 @ 0.000130897 0.000028864 -0.000013339 -0.000048155 -0.000013286 0.000021081 -0.000002945 -0.000115748 -0.000014578 -0.000177498 0.000090716 -0.000002419 -0.000004527 0.000000187 -0.000014627 0.000009845 -0.000008690 -0.000006035 0.000057916 0.000046945 0.000009239 0.000040006 -0.000040984 0.000040193 0.000013803 0.000040180 0.000003589 -0.000032019 -0.000040770 -0.000028985 0.000015069 0.000031019 0.000011617 -0.000051836 -0.000092387 0.000022080 -0.000032881 0.000002829 -0.000015535 0.000006783 0.000027700 0.000009947 0.000028026 -0.000010893 0.000002780 -0.000010462 -0.000001193 0.000006449 0.000006530 0.000007121 -0.000012200 0.000005645 0.000007431 0.000007164 -0.000009376 -0.000006335 -0.000010172 0.000012762 -0.000015493 0.000002878 -0.000014582 -0.000023658 0.000003625 -0.000029758 0.000043120 -0.000000871 0.000010303 -0.000012873 -0.000004346 -0.000023866 0.000022169 -0.000023464 0.000021746 -0.000020783 -0.000014463 0.000007544 -0.000004591 0.000022410 0.000034600 0.000009584 -0.000023099 0.000029499 0.000041111 0.000007583 0.000010585 0.000017840 0.000013758 0.000006288 -0.000016435 0.000012501 -0.000009939 0.000007304 -0.000012762 160.12779999999998 AuxInfo=1/0/N:13,5,6,11,12,10,7,8,2,9,3,4,1/E:(2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:31OCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s4;s8;s7s9;s9;s1;s12;s2;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000078466 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,5,6,11,12,10,7,8,2,9,3,4,1/E:(2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:31OCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s4;s8;s7s9;s9;s1;s12;s2;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10391.inp" -scrdir="/scratch/" chk=000078466-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 000078466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000073 0.102089 0.031116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.632657e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 790.1531029771 166 384 166 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,5,6,11,12,10,7,8,2,9,3,4,1/E:(2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:31OCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s4;s8;s7s9;s9;s1;s12;s2;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839429 0.000000 2.402364 1.531514 0.000000 1.410784 2.581262 1.426172 0.000000 3.960432 1.551954 2.548450 3.664417 0.000000 3.894472 1.552524 2.545080 3.625861 2.556201 0.000000 3.686329 2.569059 1.413293 2.421796 3.139772 3.167231 0.000000 2.485645 3.886223 2.476779 1.416719 4.845750 4.811866 2.803367 0.000000 3.773516 4.412333 2.880837 2.464065 5.186328 5.176293 2.453051 1.417539 0.000000 4.225862 3.879944 2.474541 2.816251 4.461899 4.475481 1.413114 2.433353 1.414864 0.000000 5.035366 5.932268 4.400769 3.856152 6.654183 6.656038 3.853392 2.549815 1.520204 2.557009 0.000000 1.472956 4.310807 3.756032 2.475800 5.376463 5.298887 4.897222 2.883937 4.301469 5.126995 5.239030 0.000000 2.408751 4.924077 4.799423 3.739574 5.913361 5.821382 6.092458 4.382617 5.796333 6.517210 6.765973 1.527051 0.000000 2.286483 1.104218 2.140059 2.613807 2.163032 2.162505 3.444144 4.028339 4.862322 4.614508 6.353546 3.675443 4.020443 0.000000 4.732292 2.210034 2.840670 4.142187 1.106435 2.836908 2.903007 5.134331 5.171955 4.195922 6.575496 6.160013 6.853300 3.097298 0.000000 4.608684 2.198243 3.507752 4.558161 1.106362 2.789282 4.171967 5.827782 6.251252 5.530043 7.734235 5.993529 6.287323 2.505017 1.787186 0.000000 3.846412 2.205328 2.796655 3.616250 1.104986 3.523929 3.432265 4.701617 5.112244 4.563093 6.506946 5.128973 5.670129 2.514664 1.786807 1.792023 0.000000 3.728506 2.205368 2.789496 3.547377 3.523539 1.104929 3.472796 4.639566 5.092318 4.583205 6.507676 4.988100 5.504764 2.514098 3.857410 3.801166 4.379849 0.000000 4.551640 2.199543 3.505847 4.527174 2.791303 1.106405 4.193584 5.799581 6.243198 5.541677 7.736079 5.923275 6.199857 2.504812 3.170959 2.566953 3.802620 1.792126 0.000000 4.674014 2.208958 2.836126 4.105613 2.834704 1.106478 2.932491 5.100035 5.160457 4.209820 6.576574 6.088813 6.770120 3.095912 2.667063 3.166884 3.856024 1.786951 1.788198 0.000000 4.563800 2.759531 2.165149 3.418066 2.980683 3.038146 1.096953 3.900262 3.439948 2.170085 4.725471 5.869663 6.964407 3.810056 2.397405 3.912483 3.479103 3.560988 3.957804 2.469842 0.000000 2.753455 4.766902 3.469072 2.187129 5.754158 5.707401 3.898520 1.095166 2.167692 3.421931 2.735157 2.548667 4.065194 4.716094 6.137212 6.689524 5.518134 5.432477 6.649049 6.090673 4.995392 0.000000 5.321814 4.747633 3.459874 3.912514 5.161257 5.186176 2.178928 3.430296 2.177200 1.096329 2.766489 6.201062 7.607530 5.581169 4.688318 6.211287 5.297792 5.336632 6.232846 4.715821 2.495128 4.330523 0.000000 5.107906 6.428517 4.921544 4.124275 7.315675 7.108614 4.599114 2.732173 2.184418 3.418509 1.104961 5.036148 6.534002 6.709173 7.354121 8.361180 7.176855 6.808569 8.179953 7.138278 5.542502 2.521133 3.740169 0.000000 5.447485 6.399990 4.896113 4.331094 6.926451 7.299935 4.366382 3.054108 2.180015 3.114493 1.107741 5.574868 7.077982 6.794885 6.842157 8.021386 6.615348 7.268581 8.347560 7.235122 5.205136 3.125065 3.248215 1.781490 0.000000 5.886288 6.426046 4.920378 4.620079 7.114440 6.968108 4.104947 3.434048 2.179785 2.708600 1.104160 6.207148 7.729748 6.980138 6.882995 8.194512 7.075426 6.818642 8.067636 6.724098 4.797968 3.747707 2.497068 1.786886 1.781387 0.000000 2.120868 4.818132 4.094330 2.765290 5.668302 5.989816 5.087452 2.831725 4.178922 5.136062 4.939157 1.110005 2.188950 4.282487 6.396889 6.368589 5.225628 5.806913 6.657107 6.694954 6.099837 2.310320 6.165676 4.758471 5.065318 5.990182 0.000000 2.120727 4.813577 4.088596 2.760634 6.047069 5.578354 5.076790 2.822879 4.168015 5.122553 4.940183 1.110005 2.188427 4.297189 6.736942 6.709082 5.925552 5.076049 6.287621 6.300195 6.087654 2.302306 6.149601 4.547060 5.423058 5.854155 1.800932 0.000000 3.381807 6.009718 5.782745 4.610194 6.989263 6.893308 7.015876 5.013726 6.424620 7.298334 7.211180 2.171546 1.105364 5.123850 7.917981 7.374290 6.690982 6.518278 7.282278 7.829255 7.938863 4.477156 8.370281 6.840555 7.473252 8.210479 2.535133 2.532867 0.000000 2.660036 4.812092 4.889585 4.003450 5.937269 5.443603 6.221413 4.801583 6.176062 6.771780 7.233644 2.176147 1.103442 3.861091 6.889498 6.197603 5.886839 5.003269 5.723663 6.449547 7.015034 4.610592 7.858451 6.995589 7.681121 8.115747 3.105581 2.534339 1.792863 0.000000 2.662969 4.820523 4.897759 4.009386 5.557696 5.865580 6.233317 4.808644 6.185446 6.784655 7.234424 2.176873 1.103434 3.848790 6.563594 5.833906 5.190557 5.742182 6.128466 6.836947 7.029055 4.615591 7.873667 7.134851 7.435875 8.215419 2.534488 3.105736 1.792906 1.789004 0.000000 C12H18O 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 0 160.12779999999998 AuxInfo=1/0/N:13,5,6,11,12,10,7,8,2,9,3,4,1/E:(2,3)/CRV:6.3,7.3,8.3,10.3,11.3,12.3/rA:31OCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s4;s8;s7s9;s9;s1;s12;s2;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7423292 0.6787078 0.3874663 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= 6555 NPrTT= 32712 LenC2= 6186 LenP2D= 20623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.25D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.263049129784 -542.359735973261 -0.096686843478 -542.545034833860 -0.185298860599 -542.548670113278 -0.003635279417 -542.559991342694 -0.011321229417 -542.560640724499 -0.000649381805 -542.560655182988 -0.000014458489 -542.560663711627 -0.000008528640 -542.560850678593 -0.000186966966 -542.560850787521 -0.000000108928 -542.560850866400 -0.000000078879 -542.560850929841 -0.000000063441 -542.560850939136 -0.000000009295 -542.560850939397 -0.000000000261 -542.560850939409 -0.000000000012 -542.560850939440 -0.000000000030 -542.560850939 16 5.396530646256e+02 -2.841525952361e+03 9.691589338184e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408272. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 2.63D+02 9.30D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 9.17D+01 1.56D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 3.19D-01 5.10D-02. 93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 6.34D-05 7.87D-04. 44 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 5.12D-09 8.29D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 2.04D-13 5.44D-08. 2 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 2.46D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.70D-15 Solved reduced A of dimension 421 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.805 -0.479 152.819 0.271 -0.243 88.511 281.329 4.937 266.480 -0.194 -0.854 136.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1480.900S 2017-06-13T10:30:26.000+02:00 -18.78103 -9.95278 -9.95205 -9.90714 -9.89705 -9.89318 -9.89286 -9.89201 -9.89189 -9.88731 -9.88726 -9.87256 -9.87238 -0.95622 -0.77008 -0.72038 -0.69906 -0.67030 -0.65183 -0.61158 -0.60171 -0.57241 -0.53626 -0.52038 -0.49607 -0.45866 -0.42941 -0.42567 -0.41159 -0.38050 -0.37563 -0.36998 -0.36798 -0.35528 -0.35258 -0.34606 -0.33480 -0.33320 -0.32649 -0.32058 -0.30495 -0.30320 -0.29129 -0.28404 -0.27093 -0.26041 -0.25788 -0.20544 -0.17975 -0.02580 -0.01395 0.05848 0.08745 0.09259 0.09686 0.10381 0.11365 0.11996 0.12705 0.13467 0.13687 0.15385 0.15499 0.16145 0.16281 0.17084 0.17423 0.17694 0.18252 0.18640 0.18723 0.19527 0.19883 0.20372 0.21068 0.21846 0.22833 0.23386 0.24317 0.25456 0.26847 0.27152 0.27553 0.27659 0.28459 0.29027 0.30004 0.31009 0.31971 0.32715 0.33959 0.35497 0.35816 0.36045 0.38372 0.38847 0.39641 0.40145 0.40487 0.41973 0.42990 0.44725 0.45000 0.45571 0.46758 0.47003 0.48747 0.50172 0.50722 0.53066 0.56078 0.57392 0.60016 0.63592 0.64173 0.66707 0.70667 0.75339 0.76168 0.80284 0.84967 0.86426 0.87254 0.89526 0.90392 0.94035 0.95161 0.96364 0.97654 0.99423 1.04862 1.06516 1.06951 1.07227 1.07740 1.08273 1.09186 1.10233 1.11742 1.12063 1.13986 1.14515 1.17149 1.21050 1.22038 1.24423 1.25044 1.28771 1.30216 1.35348 1.41336 1.49333 1.80587 22.32773 22.50377 22.55067 22.59049 22.60503 22.63004 22.63560 22.64463 22.69683 22.72030 22.72805 22.81336 41.57491 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.280849 -0.223270 0.389521 0.163338 -0.699744 -0.697953 -0.382132 -0.542938 0.472187 -0.450085 -0.816344 -0.235892 -0.687760 0.253772 0.205991 0.209258 0.226663 0.227071 0.208904 0.207013 0.227460 0.243171 0.226861 0.220915 0.233133 0.223965 0.205244 0.205213 0.205916 0.230753 0.230620 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.280849 0.030502 0.389521 0.163338 -0.057832 -0.054965 -0.154672 -0.299767 0.472187 -0.223224 -0.138331 0.174565 -0.020471 0.00000 -1.71860468e-01 6.88885454e-01 -1.94606721e-02 1.64804945e+02 -4.79097152e-01 1.52819274e+02 2.70582031e-01 -2.42560133e-01 8.85108849e+01 -6.7027 -5.7231 0.0005 0.0007 0.0008 5.5947 29.1170 33.9816 64.3058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4063 33.5035 64.2713 87.4018 112.1142 115.2946 183.0957 205.7649 217.6342 226.8020 241.2124 246.7021 268.8081 302.3417 345.8100 391.3387 409.8249 464.2169 489.8908 561.5876 580.0196 594.7763 690.3537 727.9033 749.1218 818.3691 827.1114 860.0090 861.7724 888.3582 920.6127 948.8141 953.1142 956.5531 1008.1189 1037.1202 1044.3107 1059.1791 1094.8839 1115.3373 1115.5051 1135.8417 1159.1413 1167.0832 1213.0344 1256.8470 1260.6261 1283.0259 1323.3709 1328.6159 1370.2168 1376.9163 1389.5897 1395.9013 1396.6345 1398.7324 1404.6499 1459.6506 1467.2029 1469.4218 1472.8475 1473.1690 1477.8576 1480.2372 1483.3381 1489.8552 1505.6078 1588.1628 1616.2798 2950.3053 2970.3209 2971.6363 2973.4816 2995.7074 3007.0301 3030.7005 3052.0237 3061.4629 3072.0735 3074.4025 3080.4136 3081.6821 3092.9692 3104.3801 3114.3244 3138.0113 3143.6944 2.6441 1.0253 3.5652 3.1698 1.6339 3.2025 2.8795 1.7977 3.4629 1.3979 1.2912 1.0950 2.7972 2.7683 3.5359 3.3437 2.6350 3.7859 3.3420 3.4666 4.7830 3.3779 3.8530 4.3360 3.3507 1.2626 1.1883 1.5725 2.4745 2.5821 1.2010 1.4039 2.4826 1.3807 1.6909 2.7814 1.5570 1.6822 2.3993 2.2357 2.5974 1.4388 1.9827 1.4965 1.6147 4.8919 1.1423 1.5688 1.6544 1.3458 1.3216 1.1967 2.3646 1.2510 1.3824 1.3341 2.7181 1.0406 1.0460 1.0505 1.0597 1.0966 1.1025 1.0498 1.1113 1.1018 2.3261 6.2893 6.5640 1.0553 1.0349 1.0384 1.0353 1.0361 1.1072 1.0859 1.0953 1.0998 1.0982 1.1003 1.0986 1.0994 1.0989 1.1013 1.0866 1.0945 1.0921 0.0012 0.0007 0.0087 0.0143 0.0121 0.0251 0.0569 0.0448 0.0966 0.0424 0.0443 0.0393 0.1191 0.1491 0.2491 0.3017 0.2608 0.4807 0.4726 0.6441 0.9481 0.7041 1.0819 1.3536 1.1079 0.4982 0.4790 0.6852 1.0828 1.2006 0.5997 0.7446 1.3287 0.7443 1.0125 1.7627 1.0005 1.1119 1.6946 1.6386 1.9043 1.0937 1.5696 1.2010 1.3999 4.5530 1.0695 1.5216 1.7070 1.3997 1.4620 1.3368 2.6902 1.4362 1.5887 1.5378 3.1598 1.3063 1.3267 1.3364 1.3544 1.4022 1.4187 1.3552 1.4406 1.4409 3.1067 9.3464 10.1030 5.4118 5.3797 5.4027 5.3932 5.4784 5.8989 5.8766 6.0111 6.0734 6.1064 6.1273 6.1421 6.1517 6.1939 6.2532 6.2091 6.3503 6.3591 0.2033 0.4437 0.8732 3.4781 1.6342 0.6167 0.3695 0.3558 0.4670 0.0138 0.8270 0.0612 0.4958 0.2772 3.6964 1.2166 0.0076 0.4823 4.7876 2.6148 4.5046 9.9742 0.0253 5.8487 0.6447 50.7987 0.5026 3.3183 3.9241 0.4525 2.5244 0.5601 32.0858 0.2711 11.6922 50.4726 19.2300 41.8328 57.4490 7.3673 4.1106 4.1665 60.1070 4.2837 10.3176 119.3370 0.0378 16.5078 17.5025 4.2352 2.1257 16.6497 1.6349 15.1006 8.2897 37.6202 30.9191 12.3657 0.0777 5.6255 17.4899 35.4925 10.2378 9.5128 1.2025 20.1364 44.8672 23.2256 36.6931 44.4780 34.6725 53.9611 32.9555 25.4330 36.5971 0.6266 24.7385 0.8680 98.2594 27.3716 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