Gaussian 09 GINC-KIMIK2034 CBGUSER 000069833 EM64L-G09RevD.01 10-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 100.07430000000001 0 1 AuxInfo=1/0/N:5,6,3,4,7,8,2,1/E:(1,2)(3,4)/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5484.inp" -scrdir="/scratch/" chk=000069833.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 000069833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 22 3 4 7 9 5 10 11 6 12 13 6 14 15 16 17 8 18 19 20 21 1.4208 0.9724 1.5255 1.5254 1.5187 1.0986 1.5257 1.0971 1.0944 1.5251 1.0944 1.097 1.5297 1.0948 1.0961 1.0962 1.0947 1.5208 1.0974 1.0978 1.0946 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 8 3 3 3 4 4 7 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 6 6 14 4 4 4 5 5 16 2 2 2 8 8 18 1 1 1 7 7 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 22 4 7 9 7 9 9 5 10 11 10 11 11 6 12 13 12 13 13 6 14 15 14 15 15 5 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 107.069 102.3087 113.2256 108.9951 113.2231 109.2354 109.5734 104.0818 110.896 112.4061 109.6398 111.9912 107.8212 103.9538 112.8725 110.9972 111.2433 109.7175 108.0291 106.1354 111.2761 110.4159 111.832 109.7926 107.4162 106.0769 110.3663 111.3843 109.7222 111.8795 107.4351 111.8265 109.9313 110.9009 109.3287 109.2183 105.4268 108.8456 108.524 107.7522 110.952 111.6349 109.0299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 4 4 4 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 4 4 4 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 2 2 2 18 18 18 19 19 19 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 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 20 21 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 8 18 19 8 18 19 8 18 19 6 14 15 6 14 15 6 14 15 5 16 17 5 16 17 5 16 17 4 16 17 4 16 17 4 16 17 1 20 21 1 20 21 1 20 21 179.6595 58.8058 -59.1208 39.7824 -78.0368 161.1826 161.9782 44.159 -76.6216 -75.795 166.3858 45.6052 -40.2348 -160.9003 77.6525 -162.4323 76.9021 -44.5451 75.1679 -45.4977 -166.9449 -178.0673 60.2986 -55.8922 -62.1827 176.1832 59.9925 60.0289 -61.6053 -177.796 -24.226 -146.1037 94.7087 94.4565 -27.4212 -146.6088 -145.902 92.2202 -26.9674 25.4079 -93.3821 147.3694 147.163 28.3731 -90.8754 -93.3602 147.8498 28.6013 -0.7319 118.482 -122.3767 120.7903 -119.9958 -0.8545 -120.0757 -0.8618 118.2795 -179.3854 -60.0345 61.8008 -57.4047 61.9461 -176.2185 57.4807 176.8316 -61.3331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2845 LenP2D= 10382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.33D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00493 0.00535 0.00611 0.01242 0.02089 0.02201 0.03594 0.03952 0.04058 0.04182 0.04295 0.04977 0.04994 0.05222 0.05526 0.05640 0.05675 0.05744 0.05907 0.06357 0.07146 0.07170 0.07281 0.07325 0.08722 0.08973 0.09516 0.11243 0.11376 0.12334 0.13431 0.13546 0.16263 0.19646 0.20506 0.21907 0.23994 0.27526 0.27641 0.28824 0.29746 0.30362 0.30949 0.31397 0.33679 0.33918 0.33946 0.34008 0.34057 0.34107 0.34130 0.34260 0.34271 0.34303 0.34314 0.34382 0.34973 0.40852 0.53409 RFO step: Lambda=-2.93997238D-07. 1 2 3 0.00197946 0.00000410 0.00000000 0.00000311 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.78745 1.87175 2.93326 2.93588 2.91622 2.10254 2.94075 2.09527 2.08866 2.94215 2.08889 2.09618 2.96621 2.08773 2.08934 2.08982 2.08783 2.89407 2.09298 2.09405 2.10307 2.09965 1.90966 1.78357 1.97902 1.89011 2.01128 1.89188 1.90153 1.83295 1.89824 1.96613 1.92574 1.96808 1.87235 1.82996 1.97724 1.89675 1.95907 1.92772 1.87292 1.84525 1.94693 1.92782 1.95402 1.92546 1.86551 1.84762 1.92484 1.94727 1.92465 1.95612 1.86439 1.97996 1.91954 1.91377 1.88333 1.89698 1.86660 1.86427 1.93210 1.92926 1.91899 1.92793 1.89159 -3.12780 1.06648 -1.02970 0.67764 -1.38378 2.82608 2.85337 0.79195 -1.28136 -1.31725 2.90452 0.83120 -0.67774 -2.81959 1.38367 -2.83190 1.30944 -0.77049 1.31585 -0.82600 -2.90593 3.11493 1.00398 -1.04391 -1.12145 3.05078 1.00289 1.00881 -1.10214 3.13315 -0.42040 -2.54844 1.66258 1.62231 -0.50572 -2.57789 -2.56760 1.58755 -0.48462 0.42278 -1.65903 2.55511 2.57635 0.49453 -1.57450 -1.61749 2.58388 0.51484 -0.00190 2.08003 -2.12857 2.12157 -2.07968 -0.00509 -2.08644 -0.00450 2.07008 -3.08109 -0.98376 1.10314 -0.94988 1.14746 -3.04884 1.06840 -3.11745 -1.03055 0.00008 -0.00010 0.00000 0.00004 0.00006 -0.00002 0.00005 -0.00001 0.00001 0.00010 0.00001 -0.00002 0.00004 0.00001 0.00004 0.00001 0.00001 0.00002 0.00006 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00006 0.00002 0.00001 0.00002 0.00005 -0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00004 0.00007 0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00004 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00099 0.00008 0.00001 0.00002 -0.00017 -0.00006 -0.00028 -0.00001 -0.00007 -0.00019 -0.00003 -0.00003 0.00020 -0.00009 -0.00007 -0.00007 -0.00008 -0.00014 -0.00011 -0.00012 -0.00018 -0.00010 -0.00022 -0.00005 0.00024 0.00000 -0.00010 -0.00003 -0.00006 -0.00016 -0.00010 0.00005 0.00003 0.00023 -0.00006 0.00010 0.00006 -0.00010 0.00022 -0.00009 -0.00018 0.00002 0.00017 -0.00011 0.00006 -0.00012 -0.00002 -0.00007 0.00009 0.00003 0.00000 0.00000 -0.00005 -0.00013 0.00025 -0.00010 -0.00024 0.00006 0.00017 -0.00005 -0.00019 -0.00019 0.00004 0.00008 0.00030 0.00192 0.00200 0.00187 0.00048 0.00058 0.00068 0.00046 0.00055 0.00066 0.00054 0.00064 0.00075 0.00008 -0.00029 -0.00002 -0.00012 -0.00049 -0.00023 0.00004 -0.00033 -0.00006 -0.00132 -0.00110 -0.00139 -0.00128 -0.00106 -0.00136 -0.00143 -0.00121 -0.00151 -0.00090 -0.00108 -0.00109 -0.00109 -0.00128 -0.00129 -0.00099 -0.00118 -0.00119 -0.00065 -0.00066 -0.00068 -0.00039 -0.00040 -0.00042 -0.00054 -0.00055 -0.00057 0.00096 0.00103 0.00097 0.00122 0.00129 0.00123 0.00115 0.00122 0.00116 0.00165 0.00141 0.00187 0.00171 0.00147 0.00193 0.00181 0.00158 0.00203 0.00024 -0.00011 -0.00009 0.00010 0.00028 0.00002 0.00002 0.00003 0.00004 0.00040 0.00003 0.00001 -0.00006 0.00008 0.00014 0.00006 0.00007 0.00011 0.00016 0.00009 0.00001 -0.00004 -0.00020 -0.00025 0.00032 -0.00013 -0.00012 0.00001 0.00014 -0.00005 0.00012 -0.00007 0.00021 -0.00019 -0.00001 0.00038 -0.00014 -0.00013 -0.00014 0.00010 -0.00006 -0.00019 0.00041 -0.00011 0.00018 -0.00022 -0.00008 0.00001 0.00048 -0.00001 -0.00018 -0.00019 -0.00011 -0.00009 -0.00003 0.00020 0.00002 0.00037 -0.00051 -0.00005 -0.00048 -0.00015 -0.00001 0.00037 0.00031 0.00395 0.00426 0.00428 0.00100 0.00072 0.00069 0.00086 0.00058 0.00055 0.00116 0.00088 0.00085 0.00081 0.00082 0.00107 0.00066 0.00067 0.00092 0.00055 0.00056 0.00081 0.00053 0.00059 0.00110 0.00035 0.00041 0.00092 0.00039 0.00044 0.00096 -0.00245 -0.00278 -0.00288 -0.00223 -0.00256 -0.00265 -0.00221 -0.00255 -0.00264 -0.00223 -0.00228 -0.00246 -0.00224 -0.00229 -0.00246 -0.00234 -0.00239 -0.00257 0.00286 0.00334 0.00297 0.00334 0.00383 0.00346 0.00321 0.00370 0.00333 0.00088 0.00027 0.00088 0.00080 0.00019 0.00080 0.00042 -0.00020 0.00041 0.00123 -0.00002 -0.00007 0.00012 0.00011 -0.00004 -0.00025 0.00002 -0.00003 0.00021 0.00000 -0.00002 0.00014 -0.00001 0.00007 -0.00001 -0.00001 -0.00004 0.00005 -0.00003 -0.00017 -0.00014 -0.00042 -0.00031 0.00056 -0.00014 -0.00022 -0.00002 0.00009 -0.00021 0.00002 -0.00002 0.00025 0.00004 -0.00007 0.00048 -0.00008 -0.00023 0.00007 0.00001 -0.00024 -0.00017 0.00058 -0.00022 0.00024 -0.00034 -0.00010 -0.00006 0.00058 0.00002 -0.00018 -0.00018 -0.00015 -0.00022 0.00022 0.00010 -0.00022 0.00043 -0.00034 -0.00009 -0.00067 -0.00034 0.00003 0.00045 0.00062 0.00586 0.00626 0.00616 0.00148 0.00130 0.00138 0.00132 0.00114 0.00122 0.00170 0.00151 0.00159 0.00090 0.00053 0.00105 0.00054 0.00017 0.00069 0.00060 0.00023 0.00074 -0.00078 -0.00051 -0.00029 -0.00092 -0.00065 -0.00044 -0.00104 -0.00077 -0.00055 -0.00335 -0.00387 -0.00397 -0.00332 -0.00384 -0.00394 -0.00321 -0.00372 -0.00383 -0.00289 -0.00295 -0.00314 -0.00263 -0.00269 -0.00288 -0.00288 -0.00294 -0.00314 0.00382 0.00437 0.00394 0.00456 0.00512 0.00468 0.00436 0.00492 0.00449 0.00253 0.00168 0.00275 0.00251 0.00167 0.00273 0.00223 0.00138 0.00245 2.78868 1.87173 2.93318 2.93600 2.91633 2.10250 2.94050 2.09529 2.08863 2.94236 2.08889 2.09616 2.96635 2.08772 2.08941 2.08981 2.08782 2.89404 2.09303 2.09402 2.10290 2.09952 1.90923 1.78326 1.97959 1.88997 2.01106 1.89185 1.90162 1.83274 1.89826 1.96611 1.92599 1.96812 1.87229 1.83044 1.97715 1.89652 1.95914 1.92772 1.87267 1.84508 1.94752 1.92760 1.95426 1.92512 1.86541 1.84756 1.92542 1.94729 1.92447 1.95594 1.86423 1.97974 1.91976 1.91388 1.88311 1.89742 1.86626 1.86417 1.93142 1.92891 1.91902 1.92838 1.89221 -3.12194 1.07274 -1.02354 0.67911 -1.38249 2.82746 2.85469 0.79309 -1.28015 -1.31555 2.90603 0.83279 -0.67684 -2.81906 1.38472 -2.83136 1.30961 -0.76980 1.31644 -0.82577 -2.90519 3.11415 1.00347 -1.04421 -1.12237 3.05013 1.00246 1.00777 -1.10291 3.13260 -0.42375 -2.55231 1.65860 1.61899 -0.50956 -2.58184 -2.57081 1.58382 -0.48845 0.41990 -1.66198 2.55197 2.57372 0.49185 -1.57739 -1.62037 2.58094 0.51171 0.00191 2.08441 -2.12462 2.12613 -2.07456 -0.00041 -2.08208 0.00041 2.07457 -3.07856 -0.98207 1.10588 -0.94737 1.14912 -3.04611 1.07063 -3.11606 -1.02811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000025 0.009292 0.001979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.208611e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 22 3 4 7 9 5 10 11 6 12 13 6 14 15 16 17 8 18 19 20 21 1.4751 0.9905 1.5522 1.5536 1.5432 1.1126 1.5562 1.1088 1.1053 1.5569 1.1054 1.1093 1.5697 1.1048 1.1056 1.1059 1.1048 1.5315 1.1076 1.1081 1.1129 1.1111 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 3 3 3 4 4 7 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 6 6 14 4 4 4 5 5 16 2 2 2 8 8 18 1 1 1 7 7 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 22 4 7 9 7 9 9 5 10 11 10 11 11 6 12 13 12 13 13 6 14 15 14 15 15 5 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 109.4153 102.191 113.3896 108.2951 115.2379 108.3965 108.9497 105.0206 108.7613 112.651 110.337 112.7626 107.2779 104.849 113.2872 108.6757 112.2464 110.45 107.3102 105.725 111.5511 110.4559 111.9571 110.3206 106.8857 105.8611 110.285 111.5704 110.2743 112.0776 106.8216 113.4432 109.9816 109.651 107.9066 108.6891 106.9482 106.8145 110.7009 110.5382 109.9502 110.4624 108.3803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 22 22 22 4 4 4 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 4 4 4 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 2 2 2 18 18 18 19 19 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 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 7 20 21 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 8 18 19 8 18 19 8 18 19 6 14 15 6 14 15 6 14 15 5 16 17 5 16 17 5 16 17 4 16 17 4 16 17 4 16 17 1 20 21 1 20 21 1 20 -179.2099 61.1046 -58.9972 38.8257 -79.2849 161.9227 163.4862 45.3756 -73.4168 -75.4729 166.4165 47.6242 -38.8314 -161.5504 79.2786 -162.2558 75.0252 -44.1458 75.3925 -47.3265 -166.4975 178.4723 57.5237 -59.8118 -64.2543 174.7971 57.4615 57.8005 -63.1481 179.5164 -24.0874 -146.0149 95.2585 92.9518 -28.9758 -147.7023 -147.1127 90.9598 -27.7668 24.2236 -95.0555 146.3972 147.6139 28.3347 -90.2125 -92.6754 148.0455 29.4983 -0.1091 119.1771 -121.9578 121.5572 -119.1566 -0.2916 -119.5442 -0.2581 118.607 -176.5336 -56.3651 63.2051 -54.4241 65.7445 -174.6854 61.2149 -178.6165 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.07430000000001 AuxInfo=1/0/N:5,6,3,4,7,8,2,1/E:(1,2)(3,4)/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.749770 0.000000 4.934830 1.525455 0.000000 4.345883 1.525355 2.376088 0.000000 6.107221 2.405670 1.525684 2.440870 0.000000 5.810805 2.403015 2.442292 1.525076 1.529678 0.000000 2.393205 1.518690 2.541776 2.541654 3.780661 3.779795 0.000000 1.420826 2.517254 3.889330 3.053415 4.892915 4.492655 1.520775 0.000000 4.054214 1.098602 2.150555 2.153554 2.756112 2.750595 2.152033 2.759989 0.000000 4.979054 2.173564 1.097069 2.768469 2.157871 2.973708 2.697098 4.137145 3.061305 0.000000 5.272694 2.190318 1.094423 3.352930 2.185404 3.351285 2.962653 4.338475 2.433741 1.770943 0.000000 4.261476 2.195922 3.355294 1.094389 3.349689 2.175550 2.971028 2.925103 2.444344 3.827203 4.230638 0.000000 4.311821 2.174719 2.766102 1.097035 2.963406 2.158302 2.701117 3.242681 3.065101 2.716384 3.823240 1.773227 0.000000 6.872857 3.316417 2.176785 3.204762 1.094770 2.187234 4.537501 5.741920 3.810311 2.342812 2.755447 4.172322 3.431880 0.000000 6.683107 2.947659 2.166979 3.181674 1.096085 2.162593 4.383860 5.425060 2.895187 3.013111 2.366284 3.903803 3.905985 1.765855 0.000000 6.265369 2.932551 3.170836 2.165892 2.161769 1.096184 4.370754 4.870527 2.873009 3.906467 3.889425 2.357152 3.017112 2.909819 2.270803 0.000000 6.477504 3.320492 3.217409 2.177559 2.187785 1.094720 4.546211 5.225724 3.807390 3.459756 4.185689 2.738111 2.349715 2.344810 2.901527 1.766108 0.000000 2.620996 2.155670 2.796081 3.483727 4.215096 4.531094 1.097381 2.149826 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96 97 98 99 100 101 102 103 104 105 106 107 108 O|O|O|O|O|O|O|O|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 -18.74668 -9.92842 -9.88665 -9.87682 -9.87599 -9.87571 -9.87525 -9.87505 -0.93616 -0.76684 -0.69107 -0.63683 -0.61765 -0.54396 -0.49983 -0.49393 -0.45665 -0.43205 -0.41265 -0.40035 -0.37037 -0.36389 -0.34860 -0.31082 -0.29018 -0.28821 -0.28127 -0.27696 -0.26754 -0.26272 -0.25830 -0.20687 0.04735 0.08970 0.09823 0.10661 0.11333 0.12065 0.13700 0.13988 0.15016 0.16830 0.17174 0.17720 0.18645 0.19036 0.21071 0.21783 0.22897 0.24453 0.25763 0.26904 0.27382 0.28123 0.28606 0.29066 0.30635 0.32133 0.33138 0.34426 0.35950 0.37668 0.39178 0.39724 0.42045 0.45349 0.47735 0.48665 0.49069 0.49779 0.52311 0.52870 0.56887 0.63257 0.65795 0.65996 0.76449 0.78646 0.86948 0.90656 0.93927 0.95359 0.96199 0.99520 1.00654 1.03697 1.05315 1.05990 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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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13229 0.85952 0.94322 0.90225 0.98063 1.18801 1.29624 0.20626 0.42623 0.49738 1.17429 0.81413 0.72702 0.52692 0.87547 0.85961 0.90423 0.01342 -0.02636 0.12594 1.17426 0.81417 0.72604 0.61771 0.85940 0.90266 0.91766 0.07180 0.17605 0.24448 1.17426 0.81419 0.72594 0.61657 0.87142 0.89662 0.91281 0.10821 0.16136 0.22752 1.17426 0.81423 0.72597 0.58837 0.89529 0.85787 0.92550 0.13581 0.07714 0.24462 1.17426 0.81421 0.72539 0.59633 0.87382 0.88034 0.92459 0.10047 0.11711 0.24343 1.17424 0.81416 0.72772 0.60647 0.87414 0.89593 0.91877 0.06561 0.15445 0.19843 1.17435 0.81421 0.74682 0.59670 0.76005 0.92644 0.92845 0.03814 0.18703 0.20806 0.52203 0.25929 0.51891 0.27436 0.52062 0.25020 0.52172 0.24901 0.51865 0.27540 0.52062 0.26731 0.52099 0.25646 0.52090 0.25958 0.52060 0.26606 0.51682 0.25781 0.51561 0.26808 0.52514 0.28666 0.52702 0.26089 0.50135 0.15885 0.4947 1.5233 1.0688 1.9255 -52.0068 -50.3666 -49.9538 -6.7019 -4.0238 0.1112 -1.2311 0.4091 0.8219 -6.7019 -4.0238 0.1112 -18.5334 -2.4526 -0.3102 -6.3814 26.1156 13.0622 1.2716 -0.8556 0.8296 -0.9011 -1260.9523 -294.2299 -107.9247 -103.6510 -51.0619 2.2585 -3.4513 2.0364 -0.5120 -264.8692 -242.6797 -66.0898 1.8140 1.1929 2.1418 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:5,6,3,4,7,8,2,1/E:(1,2)(3,4)/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.821641 0.000000 4.998330 1.552212 0.000000 4.529422 1.553600 2.416924 0.000000 6.243481 2.466393 1.556179 2.494718 0.000000 6.005777 2.465245 2.491890 1.556920 1.569650 0.000000 2.414158 1.543195 2.587014 2.615264 3.865563 3.876851 0.000000 1.475055 2.570477 3.958721 3.187055 5.019269 4.647714 1.531477 0.000000 4.113067 1.112614 2.175208 2.177755 2.808995 2.808057 2.175890 2.797304 0.000000 5.015488 2.178484 1.108767 2.796267 2.202359 3.021232 2.716045 4.183451 3.077839 0.000000 5.275736 2.225400 1.105271 3.407179 2.230314 3.422308 2.988736 4.374993 2.473747 1.782959 0.000000 4.472567 2.234601 3.410337 1.105395 3.422969 2.224638 3.043356 3.068520 2.485176 3.862749 4.302129 0.000000 4.483907 2.178939 2.795580 1.109253 3.023225 2.204823 2.745173 3.357828 3.079562 2.725483 3.858856 1.783821 0.000000 7.018331 3.383467 2.214787 3.270890 1.104777 2.231848 4.631066 5.880815 3.871370 2.403665 2.800011 4.255393 3.509089 0.000000 6.806294 3.017232 2.201530 3.241834 1.105629 2.211690 4.469406 5.545165 2.958138 3.064953 2.421032 3.988757 3.972848 1.775538 0.000000 6.476188 3.012325 3.236333 2.200189 2.211287 1.105887 4.480456 5.035980 2.952425 3.969009 3.984468 2.412156 3.066716 2.959637 2.336818 0.000000 6.697389 3.384752 3.272241 2.215726 2.233404 1.104831 4.648831 5.397190 3.871415 3.512537 4.259915 2.789664 2.408864 2.398010 2.958252 1.775052 0.000000 2.580117 2.185464 2.821591 3.556584 4.278974 4.620007 1.107559 2.148292 2.532447 2.976504 2.800746 4.033573 3.760117 5.019362 4.728097 5.180378 5.464663 0.000000 2.649399 2.181635 2.834569 2.851978 4.102549 4.109881 1.108122 2.158923 3.094857 2.514211 3.381395 3.416828 2.534804 4.651381 4.902243 4.908672 4.665586 1.780494 0.000000 2.138900 2.799013 4.244096 3.518307 5.190213 4.823357 2.178770 1.112897 2.564500 4.718328 4.515099 3.232857 3.987781 6.168984 5.508145 4.982530 5.698078 2.523800 3.086710 0.000000 2.135480 2.860026 4.303617 2.889408 5.119934 4.427006 2.183960 1.111089 3.200575 4.470331 4.940342 2.525731 2.916368 5.938982 5.740574 4.803140 5.019795 3.080378 2.497397 1.803571 0.000000 0.990489 4.575143 5.863574 5.129128 7.023045 6.638375 3.288007 2.031793 4.751784 5.933839 6.166044 4.877230 5.108174 7.839116 7.555239 7.014419 7.312399 3.504371 3.554659 2.417951 2.401683 0.000000 5.2472822 0.9213667 0.8255998 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2835 LenP2D= 10302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.56D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -349.629624562293 -349.687591468468 -0.057966906175 -349.868037119547 -0.180445651080 -349.869922388247 -0.001885268700 -349.872065526378 -0.002143138130 -349.872099526950 -0.000034000572 -349.872104193124 -0.000004666175 -349.872333978327 -0.000229785203 -349.872334079374 -0.000000101047 -349.872334078174 0.000000001200 -349.872334084397 -0.000000006223 -349.872334084502 -0.000000000105 -349.872334084522 -0.000000000020 -349.872334084522 0.000000000000 -349.872334085 14 3.486610350408e+02 -1.606957885935e+03 5.124084648590e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18350834. IVT= 54882 IEndB= 54882 NGot= 939524096 MDV= 922143774 LenX= 922143774 LenY= 922131669 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.94616437e-01 5.99308367e-01 4.20502491e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022390559 -0.020339759 -0.014879749 -0.008104259 -0.002885626 -0.009028479 0.001387662 -0.008755465 0.002686367 -0.000384750 0.010187878 0.003224536 0.014468978 -0.008422502 0.001276337 0.008860043 0.013171987 -0.000071994 -0.006894765 -0.000859194 0.003678985 0.012218802 0.000720954 0.002106016 0.000372624 0.000633957 0.007881175 -0.004449520 -0.001436323 -0.006010013 -0.000929328 -0.007194767 0.001957305 -0.004012397 0.006083041 0.000959054 -0.004828958 -0.001359336 -0.006161328 0.005685893 -0.002317360 -0.003024286 0.004043629 -0.002695985 0.004457246 0.002017669 0.004636874 0.004261757 0.004109795 0.004599275 -0.003215026 -0.004197663 -0.005199885 0.004098448 0.001199350 0.002238887 -0.006806741 0.007486192 0.001893053 0.013046150 0.010355526 0.010058868 -0.001884417 -0.016013966 0.007241429 0.001448657 0.022390559 0.007370921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -349.881247966202 -349.881283437903 -0.000035471701 -349.881282083514 0.000001354389 -349.881284320444 -0.000002236930 -349.881284345391 -0.000000024947 -349.881284348482 -0.000000003091 -349.881284348608 -0.000000000126 -349.881284348614 -0.000000000006 -349.881284349 8 3.480040011489e+02 -1.590779964290e+03 5.047535900883e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18349271. IVT= 54882 IEndB= 54882 NGot= 939524096 MDV= 922143774 LenX= 922143774 LenY= 922131669 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= 5886 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 O O O O O O O O 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 -18.751107 -9.936268 -9.893821 -9.884458 -9.883740 -9.883600 -9.882869 -9.882072 -0.915232 -0.752485 -0.685094 -0.630153 -0.615015 -0.540143 -0.497629 -0.492113 -0.448067 -0.425247 -0.405360 -0.393945 -0.363927 -0.357953 -0.341858 -0.308057 -0.288136 -0.286985 -0.281910 -0.276504 -0.266565 -0.265281 -0.260293 -0.210255 0.041882 0.085306 0.092355 0.103552 0.107767 0.114146 0.131674 0.132734 0.146476 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0.02455 0.00757 -0.12859 0.00729 -0.00049 -0.06720 -0.02421 0.01680 -0.00521 -0.01539 -0.00357 0.01064 0.00212 -0.08061 -0.01110 -0.03506 -0.08679 -0.00190 0.95236 -0.50913 -0.20168 -0.07477 0.24144 -0.06267 0.15069 0.90020 -0.40353 -0.05507 0.37829 -0.32668 0.05524 -0.37126 0.38198 0.19293 -0.02960 -0.32495 0.03454 -0.01916 0.18556 0.03665 0.11263 -0.03587 -0.01379 -0.10164 -0.13816 -0.10333 0.27485 -0.12516 -0.06109 0.01291 0.14050 -0.23225 -0.13301 -0.44963 -0.23237 -0.30331 0.24757 0.08987 0.19892 0.17500 0.23553 -0.07591 0.24698 -0.05768 -1.05956 -1.69224 -0.69828 -0.29979 -0.23949 -0.05729 -0.05526 -0.02520 -0.09425 0.03306 0.01835 0.14234 0.02312 -0.01697 -0.08487 0.35449 -0.07993 0.01183 -0.35862 0.12831 -0.18851 0.02714 -0.04016 0.00166 0.00539 0.00863 -0.03003 0.01217 -0.01589 -0.03668 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.13238 0.85947 0.94588 0.91949 0.95700 1.17679 1.29581 0.21417 0.44276 0.50918 1.17437 0.81415 0.72511 0.55163 0.86058 0.84677 0.89608 0.01922 -0.01623 0.13326 1.17433 0.81420 0.72479 0.63614 0.84515 0.89211 0.91052 0.07434 0.17538 0.23029 1.17433 0.81422 0.72453 0.63599 0.85630 0.88654 0.90503 0.10811 0.16331 0.21710 1.17433 0.81426 0.72455 0.61576 0.88231 0.84261 0.91897 0.13771 0.08776 0.22727 1.17433 0.81425 0.72441 0.62067 0.86032 0.86456 0.91818 0.10622 0.12233 0.22436 1.17429 0.81419 0.72678 0.61677 0.86206 0.89218 0.91245 0.05861 0.15582 0.19661 1.17444 0.81423 0.74361 0.61699 0.74076 0.90937 0.92105 0.04723 0.17852 0.20776 0.51635 0.28372 0.51402 0.28896 0.51582 0.26098 0.51669 0.26152 0.51364 0.29127 0.51591 0.27903 0.51653 0.26738 0.51638 0.27028 0.51587 0.27747 0.51169 0.26585 0.51166 0.27839 0.51584 0.29822 0.51761 0.27847 0.49122 0.16973 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 O C C C C C C C H H H H H H H H H H H H H H -0.452926 -0.004939 -0.477269 -0.485473 -0.425545 -0.429646 -0.409762 -0.353953 0.199930 0.197028 0.223201 0.221789 0.195096 0.205064 0.216090 0.213336 0.206665 0.222458 0.209947 0.185941 0.203917 0.339049 0.00000 1.71828836e-01 6.04084877e-01 3.90140770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4367 1.5354 0.9916 1.8793 -50.8347 -50.8531 -50.2599 -6.6129 -3.7039 0.0305 -0.1855 -0.2039 0.3894 -6.6129 -3.7039 0.0305 -25.2115 -2.3559 -0.7336 -4.2302 26.0687 12.1541 1.1585 -0.6354 0.8707 -0.5108 -1277.6777 -300.8380 -109.4979 -111.2821 -47.4277 -4.0226 -3.3478 4.0992 -0.4445 -285.2479 -255.9097 -67.9796 0.6570 2.1996 -0.7324 0 -349.8812843 8.703E-9 5.21E-5 -0.1378998,-0.1515811,0.2894809,-4.91655,-2.7537928,0.0226898 C01 [X(C7H14O1)] 0.1718288 0.6040849 0.3901408 @ -0.000162689 -0.000025161 0.000113710 0.000002114 -0.000068840 0.000057399 -0.000020503 0.000054588 -0.000022504 -0.000072177 -0.000016553 -0.000067567 0.000000252 -0.000001444 -0.000069454 0.000027994 0.000049212 0.000054388 -0.000052931 0.000143339 -0.000018021 0.000115066 0.000122483 0.000000701 0.000007727 -0.000012959 -0.000017097 -0.000006046 0.000001208 0.000004439 0.000017314 -0.000020565 -0.000011869 0.000001632 0.000004874 0.000023376 -0.000010211 0.000025051 0.000024382 0.000054240 -0.000016800 0.000040428 -0.000002803 -0.000002883 0.000041897 0.000060825 0.000019389 -0.000008850 0.000000803 0.000002978 -0.000009993 -0.000018648 -0.000075306 -0.000031295 0.000006270 -0.000085676 -0.000023257 -0.000005633 -0.000071536 0.000014170 -0.000023719 0.000002822 0.000012653 0.000081122 -0.000028220 -0.000107637 100.07430000000001 AuxInfo=1/0/N:5,6,3,4,7,8,2,1/E:(1,2)(3,4)/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000069833 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:5,6,3,4,7,8,2,1/E:(1,2)(3,4)/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28520.inp" -scrdir="/scratch/" chk=000069833-Freq.chk nprocshared=8 mem=31GB #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 000069833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 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 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 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 (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| 0.000163 0.000053 0.111321 0.036975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.370841e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 388.1410852130 108 248 108 32 32 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 22 22 22 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 0 100.07430000000001 AuxInfo=1/0/N:5,6,3,4,7,8,2,1/E:(1,2)(3,4)/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.821641 0.000000 4.998330 1.552212 0.000000 4.529423 1.553600 2.416924 0.000000 6.243481 2.466393 1.556179 2.494718 0.000000 6.005778 2.465245 2.491891 1.556920 1.569650 0.000000 2.414159 1.543194 2.587014 2.615264 3.865563 3.876851 0.000000 1.475056 2.570476 3.958721 3.187055 5.019268 4.647714 1.531476 0.000000 4.113067 1.112614 2.175208 2.177755 2.808994 2.808058 2.175889 2.797304 0.000000 5.015489 2.178483 1.108767 2.796267 2.202358 3.021232 2.716045 4.183450 3.077838 0.000000 5.275736 2.225401 1.105271 3.407180 2.230314 3.422309 2.988735 4.374992 2.473747 1.782959 0.000000 4.472567 2.234601 3.410337 1.105395 3.422968 2.224638 3.043355 3.068520 2.485177 3.862748 4.302129 0.000000 4.483907 2.178938 2.795580 1.109253 3.023224 2.204823 2.745173 3.357828 3.079562 2.725483 3.858856 1.783820 0.000000 7.018332 3.383468 2.214787 3.270891 1.104778 2.231848 4.631066 5.880815 3.871370 2.403665 2.800012 4.255393 3.509090 0.000000 6.806295 3.017232 2.201530 3.241835 1.105630 2.211690 4.469406 5.545165 2.958138 3.064952 2.421032 3.988757 3.972848 1.775538 0.000000 6.476188 3.012325 3.236333 2.200189 2.211287 1.105887 4.480455 5.035980 2.952425 3.969008 3.984469 2.412156 3.066716 2.959638 2.336818 0.000000 6.697389 3.384751 3.272241 2.215726 2.233404 1.104830 4.648831 5.397190 3.871415 3.512537 4.259915 2.789663 2.408864 2.398010 2.958252 1.775052 0.000000 2.580118 2.185464 2.821591 3.556584 4.278973 4.620007 1.107558 2.148291 2.532447 2.976503 2.800745 4.033573 3.760117 5.019362 4.728097 5.180378 5.464662 0.000000 2.649400 2.181635 2.834568 2.851978 4.102548 4.109882 1.108123 2.158923 3.094857 2.514210 3.381395 3.416828 2.534805 4.651381 4.902243 4.908672 4.665586 1.780494 0.000000 2.138900 2.799013 4.244097 3.518307 5.190214 4.823358 2.178770 1.112897 2.564501 4.718329 4.515100 3.232857 3.987782 6.168985 5.508146 4.982530 5.698078 2.523800 3.086711 0.000000 2.135481 2.860026 4.303617 2.889408 5.119934 4.427006 2.183960 1.111090 3.200575 4.470331 4.940342 2.525731 2.916368 5.938982 5.740574 4.803139 5.019794 3.080378 2.497398 1.803571 0.000000 0.990488 4.575142 5.863573 5.129128 7.023045 6.638375 3.288007 2.031793 4.751784 5.933839 6.166043 4.877230 5.108174 7.839116 7.555239 7.014419 7.312398 3.504371 3.554660 2.417950 2.401683 0.000000 C7H14O 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 0 100.07430000000001 AuxInfo=1/0/N:5,6,3,4,7,8,2,1/E:(1,2)(3,4)/rA:22OCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 5.2472812 0.9213667 0.8255997 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= 2926 NPrTT= 14406 LenC2= 2835 LenP2D= 10302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.56D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -349.661789981746 -349.711962700792 -0.050172719045 -349.875475420087 -0.163512719295 -349.878253161371 -0.002777741283 -349.881084570433 -0.002831409062 -349.881119746196 -0.000035175764 -349.881124757213 -0.000005011017 -349.881280941908 -0.000156184695 -349.881281012923 -0.000000071015 -349.881281011728 0.000000001195 -349.881281018815 -0.000000007087 -349.881281019136 -0.000000000321 -349.881281019161 -0.000000000025 -349.881281019158 0.000000000003 -349.881281019 14 3.480040191536e+02 -1.590779978658e+03 5.047535932723e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18349671. IVT= 55282 IEndB= 55282 NGot= 4160749568 MDV= 4143368846 LenX= 4143368846 LenY= 4143356741 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= 5886 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749236 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18350333. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.52D-15 1.45D-09 XBig12= 6.71D+01 1.98D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.52D-15 1.45D-09 XBig12= 2.16D+00 2.84D-01. 66 vectors produced by pass 2 Test12= 3.52D-15 1.45D-09 XBig12= 3.12D-03 8.27D-03. 66 vectors produced by pass 3 Test12= 3.52D-15 1.45D-09 XBig12= 5.03D-07 6.78D-05. 26 vectors produced by pass 4 Test12= 3.52D-15 1.45D-09 XBig12= 1.93D-11 7.50D-07. 3 vectors produced by pass 5 Test12= 3.52D-15 1.45D-09 XBig12= 1.18D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 293 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.225 -1.114 73.099 -0.073 0.947 63.926 122.475 -0.172 114.016 0.870 2.226 110.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT359.800S 2017-06-10T16:51:17.000+02:00 -18.75111 -9.93627 -9.89382 -9.88446 -9.88374 -9.88360 -9.88287 -9.88207 -0.91523 -0.75249 -0.68509 -0.63015 -0.61501 -0.54014 -0.49763 -0.49211 -0.44807 -0.42525 -0.40536 -0.39395 -0.36393 -0.35795 -0.34186 -0.30806 -0.28814 -0.28699 -0.28191 -0.27650 -0.26657 -0.26528 -0.26029 -0.21025 0.04188 0.08531 0.09236 0.10355 0.10777 0.11415 0.13167 0.13274 0.14648 0.15912 0.16354 0.16945 0.17646 0.18471 0.20139 0.21185 0.21842 0.23489 0.25187 0.26014 0.26645 0.27368 0.28238 0.28968 0.30189 0.31840 0.32341 0.33678 0.35274 0.36083 0.38233 0.39066 0.41463 0.43217 0.45996 0.46444 0.46812 0.48123 0.50484 0.52004 0.56530 0.61927 0.66133 0.66636 0.75643 0.77992 0.86617 0.89291 0.93299 0.94646 0.96351 0.99549 1.00631 1.02260 1.04475 1.04917 1.08231 1.11127 1.13383 1.15121 1.16156 1.18637 1.21349 1.26719 1.31238 1.42548 1.51654 1.66586 22.45955 22.55478 22.61385 22.61949 22.66982 22.68395 22.69781 41.49231 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 O C C C C C C C H H H H H H H H H H H H H H -0.452928 -0.004929 -0.477283 -0.485478 -0.425519 -0.429653 -0.409740 -0.353955 0.199926 0.197029 0.223200 0.221791 0.195097 0.205058 0.216083 0.213336 0.206666 0.222450 0.209939 0.185942 0.203917 0.339049 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.113879 0.194997 -0.057054 -0.068590 -0.004378 -0.009651 0.022650 0.035904 0.00000 1.70291187e-01 6.09712721e-01 3.81964861e-01 9.22250534e+01 -1.11381256e+00 7.30994842e+01 -7.30084590e-02 9.46717562e-01 6.39264582e+01 -34.4836 -14.8555 -8.4698 -0.0009 -0.0005 0.0003 5.1398 79.5475 87.7094 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 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