Gaussian 09 GINC-KIMIK2022 CBGUSER 000288233 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 112.08500000000001 0 1 AuxInfo=1/0/N:9,8,7,6,3,4,5,2,1/E:(5,6)/rA:23OCCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s2;s5;s6;s7s8;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7848.inp" -scrdir="/scratch/" chk=000288233.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 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 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 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 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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 5 23 3 4 5 6 4 10 11 12 13 7 14 8 15 16 9 17 18 9 19 20 21 22 1.4357 0.9771 1.5251 1.5265 1.5308 1.5182 1.514 1.0884 1.0865 1.087 1.0866 1.5378 1.1159 1.5344 1.1072 1.1081 1.5326 1.1076 1.1068 1.5338 1.1077 1.1057 1.107 1.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 4 4 5 2 2 4 4 10 2 2 3 3 12 1 1 1 2 2 7 2 2 2 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 2 2 2 2 2 3 3 3 3 3 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 9 9 9 9 9 9 23 5 6 5 6 6 10 11 10 11 11 12 13 12 13 13 2 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 110.7831 117.8273 118.6905 117.4347 119.2899 113.7823 119.2221 119.6651 119.8375 119.7945 110.2522 119.3596 119.8927 119.6542 119.6714 110.2568 110.4305 110.2957 101.2031 112.0859 111.5959 110.7274 111.1775 110.6788 109.2121 109.7807 110.3409 105.5004 112.5882 108.8739 108.9877 109.9032 109.8888 106.4011 111.2845 109.4743 109.9508 109.7319 110.1098 106.1571 111.2862 109.8935 109.7205 110.0627 109.9683 105.7623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 23 23 23 5 5 6 6 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 10 10 11 11 1 1 1 2 2 2 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 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 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3349 LenP2D= 12371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.81D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00496 0.00554 0.00619 0.01219 0.01480 0.01976 0.02076 0.02826 0.02881 0.02938 0.03477 0.03804 0.03867 0.04170 0.04442 0.04688 0.04826 0.05234 0.05589 0.06043 0.06383 0.07196 0.07475 0.08000 0.08109 0.08139 0.08189 0.08349 0.09922 0.10411 0.12030 0.12484 0.13955 0.15997 0.16179 0.16860 0.17465 0.18087 0.18466 0.22142 0.26700 0.27282 0.27507 0.28141 0.28880 0.29113 0.29423 0.30184 0.32046 0.32810 0.32852 0.32893 0.32901 0.32923 0.32957 0.32992 0.33080 0.35006 0.35145 0.35207 0.35262 0.40492 0.51974 RFO step: Lambda=-1.59711398D-06. 1 2 3 0.00161339 0.00000178 0.00000000 0.00000168 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.80325 1.87351 2.88919 2.90853 2.89850 2.89782 2.90929 2.06817 2.06954 2.06990 2.07055 2.92717 2.08813 2.92725 2.09219 2.10212 2.92798 2.08953 2.09542 2.92589 2.09558 2.09205 2.10047 2.09078 1.89126 2.05937 2.08489 2.04124 2.06623 1.98524 2.05688 2.06247 2.06348 2.05940 1.99175 2.06109 2.07078 2.06146 2.06017 1.98918 1.95347 1.93961 1.79133 1.93491 1.92005 1.91961 1.94178 1.91706 1.91711 1.92786 1.90740 1.85045 1.95807 1.89837 1.89155 1.93303 1.90188 1.87884 1.93442 1.90441 1.92352 1.90312 1.92611 1.87093 1.94113 1.91804 1.91423 1.91007 1.92764 1.85060 1.04391 -1.12992 3.10204 -0.02785 -2.53809 2.51125 0.00101 2.50950 -0.01637 0.03066 -2.49521 1.31232 -2.79443 -0.66732 2.51443 -1.59232 0.53479 -1.25992 0.91651 3.04362 2.77712 0.63702 -1.39178 1.55627 -0.58383 -2.61263 -0.94286 -3.08296 1.17143 -2.52289 -0.01404 -0.00686 2.50199 1.26594 -0.87863 -2.91656 -0.91832 -3.06290 1.18236 -3.04569 1.09292 -0.94500 0.95508 -1.14083 3.09243 3.08895 0.99303 -1.05689 -1.16489 3.02239 0.97246 0.96136 -1.15650 3.09881 3.08624 0.96838 -1.05950 -1.13333 3.03200 1.00412 -0.97132 1.15119 -3.10100 1.12537 -3.03531 -1.00432 -3.10715 -0.98465 1.04635 0.00019 -0.00041 0.00004 0.00003 -0.00009 -0.00013 0.00002 -0.00009 -0.00015 -0.00014 -0.00019 -0.00009 0.00004 -0.00002 -0.00004 -0.00002 -0.00009 0.00003 -0.00001 -0.00006 -0.00007 0.00002 -0.00008 0.00001 0.00021 0.00005 -0.00001 0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00006 0.00004 -0.00007 -0.00003 -0.00003 -0.00004 0.00010 -0.00004 0.00003 -0.00009 0.00010 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00006 -0.00008 0.00009 0.00008 -0.00001 -0.00001 -0.00008 -0.00003 0.00000 0.00004 0.00003 0.00000 -0.00004 0.00006 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00006 -0.00006 -0.00001 0.00000 -0.00005 0.00000 -0.00004 -0.00003 -0.00007 0.00000 -0.00004 -0.00007 0.00001 0.00006 -0.00005 0.00003 0.00009 -0.00007 0.00000 0.00006 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00007 0.00001 -0.00007 0.00001 0.00007 0.00006 0.00006 0.00003 0.00002 0.00002 -0.00004 -0.00005 -0.00005 0.00000 -0.00002 0.00000 0.00004 0.00002 0.00005 -0.00003 -0.00005 -0.00002 -0.00003 -0.00005 -0.00001 0.00003 0.00001 0.00005 -0.00008 -0.00009 -0.00005 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00004 0.00000 -0.00004 0.00023 0.00007 0.00004 0.00010 -0.00012 -0.00002 0.00025 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00003 -0.00002 -0.00003 0.00000 -0.00002 -0.00037 0.00012 0.00004 -0.00016 -0.00010 0.00003 -0.00014 -0.00015 -0.00024 -0.00020 0.00045 -0.00014 -0.00013 -0.00025 -0.00018 0.00045 -0.00010 -0.00012 -0.00016 -0.00002 0.00022 0.00020 -0.00007 -0.00002 0.00001 0.00006 -0.00006 0.00009 -0.00006 0.00013 -0.00014 -0.00001 -0.00006 0.00015 -0.00010 0.00006 -0.00006 0.00003 -0.00005 0.00013 -0.00003 -0.00001 -0.00001 -0.00004 0.00003 0.00006 -0.00014 0.00006 -0.00003 0.00002 -0.00040 0.00035 -0.00007 0.00003 -0.00042 0.00038 -0.00007 0.00064 0.00039 0.00077 0.00071 0.00046 0.00084 0.00033 0.00007 0.00045 -0.00046 -0.00048 -0.00058 -0.00052 -0.00053 -0.00064 -0.00010 -0.00012 -0.00022 -0.00015 0.00003 0.00002 0.00020 -0.00031 -0.00034 -0.00052 -0.00007 -0.00010 -0.00028 -0.00046 -0.00050 -0.00067 0.00013 0.00011 -0.00005 0.00009 0.00008 -0.00008 0.00020 0.00019 0.00003 0.00015 0.00023 0.00017 0.00027 0.00034 0.00028 0.00041 0.00049 0.00043 -0.00019 -0.00025 -0.00017 -0.00016 -0.00022 -0.00015 -0.00001 -0.00007 0.00000 0.00079 -0.00073 0.00006 0.00019 -0.00039 -0.00050 0.00029 -0.00027 -0.00046 -0.00041 -0.00056 -0.00022 0.00013 -0.00013 -0.00014 -0.00008 -0.00018 0.00005 0.00000 -0.00015 -0.00024 0.00007 -0.00025 0.00001 0.00133 0.00084 -0.00004 -0.00034 -0.00027 -0.00017 -0.00040 0.00033 0.00013 -0.00105 0.00060 -0.00121 -0.00006 0.00024 -0.00089 0.00120 -0.00002 0.00030 -0.00234 0.00148 0.00009 0.00022 -0.00004 0.00037 0.00055 0.00005 0.00008 -0.00105 0.00013 0.00063 0.00107 -0.00044 -0.00018 -0.00124 0.00013 -0.00030 0.00054 0.00016 0.00009 -0.00066 0.00085 0.00007 -0.00013 0.00006 -0.00016 -0.00078 0.00089 -0.00127 -0.00037 -0.00109 -0.00217 -0.00005 -0.00113 -0.00199 -0.00227 -0.00072 -0.00101 -0.00167 -0.00017 0.00115 -0.00143 0.00007 0.00139 -0.00267 -0.00118 0.00015 -0.00136 -0.00165 -0.00091 -0.00131 -0.00160 -0.00086 -0.00003 -0.00031 0.00042 -0.00215 -0.00083 -0.00246 -0.00115 0.00403 0.00407 0.00461 0.00274 0.00278 0.00332 0.00150 0.00154 0.00208 0.00049 0.00040 0.00107 0.00096 0.00087 0.00154 -0.00023 -0.00032 0.00035 -0.00280 -0.00349 -0.00252 -0.00223 -0.00292 -0.00195 -0.00411 -0.00480 -0.00383 0.00075 0.00144 0.00044 0.00057 0.00126 0.00026 -0.00008 0.00060 -0.00039 0.00102 -0.00066 0.00009 0.00029 -0.00051 -0.00052 0.00054 -0.00032 -0.00051 -0.00047 -0.00061 -0.00026 0.00013 -0.00012 -0.00014 -0.00009 -0.00019 0.00002 0.00000 -0.00012 -0.00026 0.00004 -0.00025 0.00000 0.00096 0.00096 -0.00001 -0.00050 -0.00038 -0.00015 -0.00054 0.00018 -0.00011 -0.00125 0.00105 -0.00135 -0.00019 -0.00001 -0.00107 0.00165 -0.00013 0.00018 -0.00251 0.00146 0.00030 0.00042 -0.00011 0.00034 0.00056 0.00011 0.00002 -0.00096 0.00007 0.00075 0.00093 -0.00045 -0.00024 -0.00108 0.00003 -0.00024 0.00048 0.00019 0.00004 -0.00053 0.00081 0.00006 -0.00014 0.00002 -0.00012 -0.00071 0.00074 -0.00122 -0.00040 -0.00108 -0.00258 0.00030 -0.00120 -0.00196 -0.00270 -0.00034 -0.00107 -0.00102 0.00022 0.00193 -0.00072 0.00052 0.00223 -0.00235 -0.00110 0.00060 -0.00182 -0.00212 -0.00148 -0.00183 -0.00214 -0.00150 -0.00013 -0.00044 0.00020 -0.00230 -0.00080 -0.00244 -0.00095 0.00373 0.00373 0.00409 0.00268 0.00268 0.00304 0.00104 0.00104 0.00140 0.00062 0.00051 0.00102 0.00106 0.00095 0.00146 -0.00003 -0.00013 0.00038 -0.00265 -0.00326 -0.00235 -0.00196 -0.00257 -0.00167 -0.00370 -0.00431 -0.00340 0.00056 0.00119 0.00027 0.00041 0.00104 0.00012 -0.00009 0.00053 -0.00039 2.80427 1.87285 2.88928 2.90882 2.89799 2.89729 2.90983 2.06786 2.06902 2.06943 2.06994 2.92691 2.08826 2.92713 2.09205 2.10203 2.92779 2.08955 2.09542 2.92576 2.09532 2.09209 2.10021 2.09078 1.89221 2.06033 2.08488 2.04074 2.06585 1.98509 2.05634 2.06266 2.06338 2.05815 1.99279 2.05974 2.07059 2.06145 2.05910 1.99082 1.95334 1.93979 1.78883 1.93637 1.92036 1.92003 1.94167 1.91740 1.91767 1.92797 1.90742 1.84949 1.95814 1.89913 1.89248 1.93258 1.90164 1.87775 1.93445 1.90417 1.92400 1.90331 1.92615 1.87040 1.94195 1.91810 1.91409 1.91010 1.92752 1.84989 1.04465 -1.13113 3.10164 -0.02893 -2.54067 2.51155 -0.00019 2.50754 -0.01907 0.03032 -2.49629 1.31130 -2.79421 -0.66540 2.51371 -1.59180 0.53702 -1.26227 0.91541 3.04422 2.77531 0.63490 -1.39326 1.55444 -0.58597 -2.61413 -0.94299 -3.08340 1.17163 -2.52519 -0.01484 -0.00931 2.50105 1.26966 -0.87491 -2.91247 -0.91565 -3.06022 1.18541 -3.04466 1.09396 -0.94360 0.95570 -1.14032 3.09345 3.09000 0.99399 -1.05543 -1.16491 3.02226 0.97284 0.95871 -1.15976 3.09645 3.08428 0.96581 -1.06117 -1.13703 3.02769 1.00071 -0.97075 1.15238 -3.10073 1.12578 -3.03427 -1.00420 -3.10725 -0.98412 1.04596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000407 0.000066 0.007469 0.001614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.031263e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 5 23 3 4 5 6 4 10 11 12 13 7 14 8 15 16 9 17 18 9 19 20 21 22 1.4834 0.9914 1.5289 1.5391 1.5338 1.5335 1.5395 1.0944 1.0952 1.0953 1.0957 1.549 1.105 1.549 1.1071 1.1124 1.5494 1.1057 1.1088 1.5483 1.1089 1.1071 1.1115 1.1064 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 3 3 4 4 5 2 2 4 4 10 2 2 3 3 12 1 1 1 2 2 7 2 2 2 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 2 2 2 2 2 3 3 3 3 3 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 9 9 9 9 9 9 23 5 6 5 6 6 10 11 10 11 11 12 13 12 13 13 2 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 108.361 117.9932 119.4551 116.9547 118.3861 113.746 117.8506 118.1711 118.2288 117.995 114.1187 118.0917 118.647 118.1131 118.039 113.9715 111.9254 111.1316 102.6359 110.8623 110.0109 109.9856 111.2557 109.8392 109.8425 110.4581 109.2857 106.023 112.1892 108.7687 108.378 110.7547 108.9696 107.6493 110.834 109.1147 110.2095 109.0405 110.3579 107.1966 111.2188 109.8953 109.6776 109.4392 110.4458 106.0317 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 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 23 23 23 5 5 6 6 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 10 10 11 11 1 1 1 2 2 2 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 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 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 3 3 3 3 4 4 4 4 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 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 7 14 10 11 10 11 12 13 12 13 1 7 14 1 7 14 1 7 14 8 15 16 8 15 16 8 15 16 12 13 12 13 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 59.8114 -64.7394 177.7336 -1.5958 -145.422 143.8841 0.0579 143.7838 -0.938 1.7566 -142.9653 75.1904 -160.1091 -38.2347 144.0662 -91.2333 30.6411 -72.1882 52.5123 174.3866 159.1173 36.4987 -79.7429 89.1674 -33.4512 -149.6928 -54.022 -176.6406 67.1178 -144.551 -0.8043 -0.3932 143.3535 72.5328 -50.342 -167.1065 -52.6161 -175.491 67.7445 -174.5053 62.6198 -54.1447 54.7222 -65.3647 177.1832 176.9836 56.8967 -60.5555 -66.743 173.1701 55.7179 55.0818 -66.2625 177.5485 176.8284 55.4841 -60.7049 -64.9351 173.7206 57.5316 -55.6523 65.9583 -177.6742 64.4789 -173.9105 -57.543 -178.0268 -56.4163 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,8,7,6,3,4,5,2,1/E:(5,6)/rA:23OCCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s2;s5;s6;s7s8;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.436972 0.000000 3.170218 1.525061 0.000000 3.732761 1.526461 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 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 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 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|23 H 1S|2S 1.13229 0.85950 0.94289 0.89921 1.28436 1.15321 1.02656 0.46585 0.41930 0.23667 1.17423 0.81413 0.73471 0.41504 0.84291 0.89280 0.89216 -0.14075 -0.07697 -0.00421 1.17418 0.81437 0.73055 0.61072 0.87879 0.93409 0.88962 0.13777 0.21984 0.16161 1.17419 0.81438 0.73177 0.59680 0.89344 0.92654 0.87921 0.18210 0.23306 0.14934 1.17444 0.81399 0.74221 0.60362 0.90948 0.84608 0.79494 0.13496 0.14000 0.07662 1.17427 0.81416 0.72362 0.65119 0.88606 0.89544 0.89128 0.12668 0.21426 0.16364 1.17427 0.81420 0.72427 0.62208 0.87114 0.90870 0.89287 0.09393 0.16125 0.16596 1.17428 0.81424 0.72320 0.61727 0.87104 0.88463 0.90945 0.09128 0.13121 0.18350 1.17427 0.81427 0.72268 0.62198 0.89611 0.87067 0.89921 0.16072 0.09286 0.17042 0.51504 0.24395 0.51686 0.26102 0.51695 0.25485 0.51689 0.25262 0.51607 0.26166 0.51418 0.27374 0.51510 0.28619 0.51209 0.26523 0.51270 0.28308 0.51323 0.28051 0.51613 0.27966 0.51579 0.29375 0.51497 0.26639 0.49668 0.17950 0.7640 2.0304 0.0690 2.1705 -55.6972 -61.7171 -53.1807 -0.4734 -1.0162 -1.7818 1.1678 -4.8521 3.6843 -0.4734 -1.0162 -1.7818 3.0286 23.8695 -12.3774 -3.3303 -1.1546 -5.9407 0.3998 -1.9440 1.7066 3.4756 -830.8608 -524.4325 -247.3492 4.8456 10.8146 -3.5151 -0.7132 -11.3777 20.1789 -205.7841 -172.5009 -117.5282 3.1605 -5.6078 -4.7149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:9,8,7,6,3,4,5,2,1/E:(5,6)/rA:23OCCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s2;s5;s6;s7s8;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.500464 0.000000 3.261359 1.528895 0.000000 3.819897 1.539128 1.539530 0.000000 1.483416 1.533822 2.625168 2.619487 0.000000 3.162349 1.533459 2.644767 2.639040 2.568729 0.000000 2.501333 2.538543 3.930624 3.436348 1.548993 2.983001 0.000000 3.763771 2.544266 3.943639 3.442578 3.005400 1.549032 2.556268 0.000000 3.147123 2.966491 4.489952 4.061673 2.571558 2.550059 1.549420 1.548313 0.000000 3.181923 2.258028 1.094430 2.271967 2.787243 3.551700 4.259211 4.792699 5.070924 0.000000 3.980474 2.262263 1.095151 2.269873 3.545334 2.824306 4.789216 4.286229 5.083949 1.837572 0.000000 4.734560 2.270771 2.271380 1.095345 3.535274 2.810341 4.101682 3.486128 4.436635 3.162756 2.569738 0.000000 4.100506 2.277368 2.270806 1.095687 2.789387 3.552322 3.485190 4.107146 4.439031 2.572279 3.157358 1.837257 0.000000 2.034374 2.175678 2.759194 2.705397 1.104992 3.513841 2.188698 3.986960 3.523053 2.565859 3.817513 3.751290 2.477558 0.000000 4.148087 2.174772 2.776490 2.745793 3.515665 1.107141 3.983478 2.196388 3.514483 3.825433 2.588955 2.529430 3.792755 4.333118 0.000000 2.919050 2.178747 3.076021 3.515527 2.884060 1.112392 3.419271 2.185210 2.843098 3.819477 3.107140 3.801846 4.415787 3.892109 1.772868 0.000000 2.667018 3.485604 4.765773 4.390307 2.173519 3.980975 1.105731 3.520047 2.199449 4.901953 5.672759 5.138197 4.288920 2.526647 5.026415 4.237545 0.000000 3.432466 2.827773 4.115971 3.220360 2.170711 3.393081 1.108849 2.828888 2.178813 4.493628 5.015592 3.763199 3.047757 2.467171 4.212524 4.095344 1.787641 0.000000 4.465135 2.825488 4.120696 3.218671 3.398093 2.180420 2.825881 1.108931 2.178825 5.011650 4.511678 3.044857 3.757896 4.188471 2.504533 3.095381 3.841430 2.646240 0.000000 4.553071 3.503545 4.797471 4.405684 4.014526 2.193152 3.518687 1.107065 2.194417 5.694922 4.953570 4.297390 5.148298 5.041991 2.543815 2.497544 4.366512 3.837878 1.783602 0.000000 2.887091 3.386282 4.818447 4.723324 2.873359 2.838124 2.192788 2.185921 1.111519 5.314706 5.326152 5.176358 5.182444 3.887371 3.851247 2.679437 2.513346 3.099416 3.095318 2.505560 0.000000 4.128370 3.973544 5.501889 4.889670 3.523219 3.514093 2.186159 2.195037 1.106395 6.090374 6.107473 5.159826 5.156726 4.351774 4.362773 3.850813 2.540468 2.494287 2.506275 2.540962 1.771677 0.000000 0.991420 2.678249 3.591067 4.172335 2.027308 2.819360 2.711939 3.369877 2.826847 3.735292 4.109015 4.937263 4.646262 2.868211 3.821627 2.302276 2.968771 3.740431 4.255340 3.969251 2.298745 3.828386 0.000000 2.1725933 1.5405915 1.1977825 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3349 LenP2D= 12348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.87D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.679633738202 -387.740965917877 -0.061332179675 -387.905440166866 -0.164474248989 -387.907503299951 -0.002063133084 -387.910198193370 -0.002694893420 -387.910233351206 -0.000035157836 -387.910243300261 -0.000009949055 -387.910356188350 -0.000112888088 -387.910356359502 -0.000000171153 -387.910356385789 -0.000000026286 -387.910356415369 -0.000000029580 -387.910356416014 -0.000000000645 -387.910356416064 -0.000000000049 -387.910356416065 -0.000000000002 -387.910356416 14 3.861901431550e+02 -1.880090219691e+03 6.173129684991e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25714705. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.00563460e-01 7.98829598e-01 2.71367513e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000675113 -0.025674752 -0.015395785 -0.003994802 -0.002575820 0.004759005 -0.005499305 -0.008079503 -0.006322338 -0.000422927 0.008503764 0.010705137 -0.007405272 0.001741947 0.012058572 -0.002446600 0.004601607 -0.003018539 0.001857332 -0.004046551 0.011005710 0.003939790 0.007847253 -0.002738430 0.006299665 0.002688746 0.001401520 0.001181575 -0.005463271 0.004115169 0.000384488 0.007319416 -0.003979124 -0.000434897 0.006878330 -0.003961977 0.000310749 -0.007138305 0.004022083 0.001899607 0.008703611 -0.000233753 -0.001422834 -0.000956902 0.000331531 0.002429001 -0.000374773 -0.002521716 -0.001837804 -0.000572942 -0.000156435 -0.000456138 0.002320037 0.000462437 -0.000701229 -0.000889587 0.001347125 0.000884391 0.000769120 -0.001040058 0.000326948 -0.000454341 -0.002835781 0.000424802 -0.000739929 -0.000034754 0.005358570 0.005592845 -0.007969597 0.025674752 0.005734710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -387.914197693415 -387.914320973761 -0.000123280346 -387.914318178579 0.000002795182 -387.914322781515 -0.000004602936 -387.914491812638 -0.000169031123 -387.914492052787 -0.000000240148 -387.914492059594 -0.000000006807 -387.914492103275 -0.000000043681 -387.914492105503 -0.000000002227 -387.914492105594 -0.000000000092 -387.914492105600 -0.000000000006 -387.914492106 11 3.858714916736e+02 -1.872150708891e+03 6.135437609041e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25714167. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -18.746950 -9.942982 -9.909398 -9.897887 -9.896438 -9.895118 -9.893317 -9.891830 -9.889351 -0.914028 -0.787652 -0.726373 -0.667311 -0.626410 -0.555621 -0.537203 -0.521312 -0.482007 -0.447526 -0.430440 -0.410217 -0.391440 -0.375004 -0.370850 -0.347791 -0.333686 -0.321156 -0.315613 -0.303497 -0.287852 -0.279810 -0.258243 -0.249373 -0.232166 -0.207070 0.039067 0.072821 0.088634 0.100580 0.104603 0.108923 0.114785 0.117180 0.131172 0.141197 0.145859 0.156830 0.169955 0.184977 0.188248 0.194555 0.204037 0.207922 0.217338 0.236260 0.239065 0.245092 0.265391 0.274273 0.278180 0.293088 0.299478 0.310522 0.320238 0.338128 0.350955 0.366210 0.399109 0.403479 0.417868 0.425760 0.442312 0.448976 0.466363 0.473159 0.489659 0.498556 0.517720 0.559289 0.586853 0.619098 0.688916 0.702817 0.733054 0.751754 0.843963 0.866451 0.913054 0.933300 0.940135 0.961639 0.979712 1.020794 1.055721 1.061930 1.091783 1.111249 1.125469 1.148378 1.154215 1.164369 1.180082 1.220015 1.241963 1.288471 1.333095 1.385543 1.439648 1.752187 22.412947 22.535303 22.608429 22.615883 22.642235 22.671315 22.679057 22.686934 41.541307 29.118235 15.959836 15.957381 15.957543 15.957553 15.958593 15.958277 15.956942 15.957204 2.496770 1.470889 1.379188 1.461398 1.538511 1.394137 1.314699 1.365081 1.388929 1.138717 1.035360 1.030259 1.298069 1.092979 1.172930 1.282007 1.238558 1.218438 1.100634 1.250504 1.472129 1.390581 1.512524 1.454939 1.458048 2.197903 1.424863 1.238929 1.314684 1.104235 1.024844 1.103358 1.154736 1.368228 1.102509 1.202063 1.118734 1.469120 1.384484 1.382193 1.271390 1.445027 1.188260 1.085375 1.219701 1.303851 1.352786 1.113080 1.271302 1.500407 1.607013 1.447126 1.462845 1.528597 1.405254 1.750133 1.403763 1.877777 1.689886 1.906387 2.420706 2.692073 2.295606 2.345741 2.234323 2.609208 2.066593 2.366938 1.945760 1.995982 1.882933 1.819154 2.125161 1.747580 2.078063 1.952878 2.703464 2.801088 3.004470 2.994343 3.067419 3.103093 2.953847 3.158450 2.586401 2.989323 2.754297 2.614637 2.679827 2.716007 2.721160 2.749915 2.772341 2.674429 2.665392 2.853420 2.840188 2.765730 3.046260 4.928132 57.428404 57.417319 57.409363 57.408349 57.378629 57.368254 57.382365 57.388969 105.847111 3.858714916736D+02 PT365.300S 2018-04-14T18:11:52.000+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 O C C C C C C 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0.22966 0.50038 -0.25700 0.26366 0.42388 -0.01433 0.09189 0.15839 0.00514 0.51646 -0.18689 -0.28126 0.09316 -0.76674 -0.21960 0.27092 -0.11825 0.60091 -1.54355 -0.20056 1.05039 0.57353 -0.09198 -0.17353 -0.31888 0.41563 0.07085 0.47740 -0.47837 -0.62117 -0.20704 -0.07779 0.29019 -0.60033 0.14401 0.16432 -0.33152 0.09034 0.23816 0.00403 -0.01707 -0.01972 0.01051 0.01030 -0.00723 0.01690 0.01887 -0.02636 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 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 23 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 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 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|23 H 1S|2S 1.13238 0.85942 0.94755 0.91691 1.27355 1.13102 1.02454 0.46734 0.42040 0.26200 1.17426 0.81414 0.73354 0.42704 0.84356 0.88513 0.88515 -0.13202 -0.07054 0.00161 1.17422 0.81436 0.72989 0.62484 0.87351 0.92829 0.88099 0.13453 0.22467 0.16719 1.17423 0.81440 0.73087 0.60570 0.89066 0.91868 0.86740 0.18803 0.23137 0.14629 1.17449 0.81397 0.74097 0.61509 0.90494 0.84018 0.78659 0.12727 0.13073 0.08480 1.17430 0.81417 0.72339 0.65649 0.88124 0.89067 0.88725 0.12383 0.21179 0.16385 1.17429 0.81421 0.72401 0.63119 0.86862 0.90612 0.88654 0.10011 0.16095 0.15770 1.17430 0.81425 0.72299 0.62592 0.86580 0.88009 0.90701 0.09371 0.13109 0.18339 1.17430 0.81427 0.72226 0.63041 0.89199 0.86465 0.89546 0.15926 0.09338 0.16663 0.51257 0.24651 0.51342 0.26370 0.51318 0.25809 0.51307 0.25891 0.51992 0.26204 0.51426 0.27863 0.51327 0.28947 0.51264 0.26460 0.51156 0.28731 0.51282 0.28367 0.51514 0.28150 0.51398 0.29989 0.51480 0.26867 0.49136 0.18703 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 O C C C C C C C C H H H H H H H H H H H H H H -0.435101 0.438138 -0.552496 -0.567621 -0.219024 -0.526967 -0.423755 -0.398541 -0.412618 0.240921 0.222884 0.228729 0.228028 0.218036 0.207107 0.197268 0.222760 0.201126 0.203508 0.203357 0.186128 0.216524 0.321611 0.00000 2.80260012e-01 8.48184205e-01 8.03893139e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7123 2.1559 0.2043 2.2797 -55.8091 -62.1151 -53.4279 -0.3278 -1.1182 -2.3240 1.3083 -4.9978 3.6895 -0.3278 -1.1182 -2.3240 3.6005 26.2463 -11.4329 -4.1017 -0.7293 -5.9227 1.1538 -1.3237 3.0468 3.8742 -830.0592 -540.3402 -255.6427 4.9456 13.2958 -2.4900 -6.6029 -10.2098 16.4907 -206.5459 -174.2052 -121.9026 0.6500 -4.8464 -4.8926 0 -387.9144921 9.177E-9 1.606E-4 0.9726829,-3.7157144,2.7430315,-0.2437134,-0.8313231,-1.7278434 C01 [X(C8H14O1)] 0.28026 0.8481842 0.0803893 @ 0.000173940 0.000112000 -0.000343230 0.000032599 -0.000176969 -0.000152408 -0.000155578 -0.000079448 -0.000185219 -0.000126873 0.000208396 0.000376191 0.000213126 0.000706996 0.000256476 -0.000084303 -0.000142108 0.000250808 -0.000190675 -0.000094022 -0.000168396 0.000000873 -0.000106754 -0.000029693 -0.000229193 -0.000016331 -0.000000285 0.000084838 0.000048632 -0.000008886 0.000046465 -0.000023119 0.000176479 0.000114168 -0.000130157 -0.000113139 -0.000008967 -0.000038168 -0.000224660 -0.000015931 -0.000171224 -0.000105378 0.000039857 -0.000042076 -0.000095815 -0.000043510 0.000101588 -0.000027471 0.000081477 0.000040490 0.000074791 0.000158490 -0.000070313 0.000066121 0.000005851 0.000017910 -0.000089917 0.000018455 0.000073302 0.000055021 0.000059637 0.000055771 0.000094130 0.000022742 0.000012576 -0.000029016 -0.000197488 -0.000286971 0.000223496 112.08500000000001 AuxInfo=1/0/N:9,8,7,6,3,4,5,2,1/E:(5,6)/rA:23OCCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s2;s5;s6;s7s8;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000288233 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:9,8,7,6,3,4,5,2,1/E:(5,6)/rA:23OCCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s2;s5;s6;s7s8;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8225.inp" -scrdir="/scratch/" chk=000288233-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 000288233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 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 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 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 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| 0.000639 0.000160 0.008749 0.003088 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.004604e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 484.8210142858 118 272 118 35 35 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 23 23 23 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 0 112.08500000000001 AuxInfo=1/0/N:9,8,7,6,3,4,5,2,1/E:(5,6)/rA:23OCCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s2;s5;s6;s7s8;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.500463 0.000000 3.261359 1.528894 0.000000 3.819896 1.539127 1.539529 0.000000 1.483416 1.533822 2.625168 2.619486 0.000000 3.162348 1.533459 2.644766 2.639039 2.568728 0.000000 2.501332 2.538543 3.930623 3.436348 1.548992 2.983001 0.000000 3.763771 2.544267 3.943639 3.442578 3.005399 1.549032 2.556269 0.000000 3.147122 2.966491 4.489951 4.061672 2.571557 2.550059 1.549420 1.548313 0.000000 3.181923 2.258028 1.094431 2.271967 2.787243 3.551700 4.259210 4.792698 5.070923 0.000000 3.980474 2.262262 1.095151 2.269873 3.545334 2.824305 4.789215 4.286228 5.083948 1.837573 0.000000 4.734560 2.270771 2.271379 1.095345 3.535273 2.810341 4.101682 3.486128 4.436635 3.162756 2.569738 0.000000 4.100505 2.277368 2.270806 1.095688 2.789387 3.552322 3.485190 4.107147 4.439031 2.572279 3.157358 1.837257 0.000000 2.034374 2.175678 2.759194 2.705397 1.104992 3.513841 2.188697 3.986960 3.523052 2.565859 3.817513 3.751289 2.477557 0.000000 4.148087 2.174771 2.776489 2.745792 3.515664 1.107141 3.983478 2.196387 3.514482 3.825433 2.588954 2.529430 3.792755 4.333117 0.000000 2.919050 2.178747 3.076021 3.515527 2.884060 1.112393 3.419271 2.185210 2.843098 3.819476 3.107140 3.801846 4.415788 3.892109 1.772868 0.000000 2.667017 3.485605 4.765772 4.390307 2.173518 3.980974 1.105730 3.520047 2.199448 4.901952 5.672758 5.138197 4.288920 2.526647 5.026414 4.237545 0.000000 3.432466 2.827773 4.115971 3.220360 2.170711 3.393081 1.108849 2.828889 2.178813 4.493628 5.015592 3.763199 3.047757 2.467171 4.212523 4.095344 1.787641 0.000000 4.465135 2.825488 4.120695 3.218670 3.398092 2.180420 2.825881 1.108931 2.178825 5.011649 4.511677 3.044857 3.757895 4.188471 2.504533 3.095381 3.841429 2.646239 0.000000 4.553071 3.503546 4.797471 4.405684 4.014526 2.193153 3.518687 1.107065 2.194418 5.694922 4.953569 4.297391 5.148299 5.041991 2.543814 2.497545 4.366512 3.837879 1.783603 0.000000 2.887090 3.386282 4.818447 4.723324 2.873358 2.838124 2.192788 2.185921 1.111518 5.314705 5.326152 5.176358 5.182444 3.887371 3.851246 2.679438 2.513345 3.099416 3.095318 2.505560 0.000000 4.128369 3.973544 5.501888 4.889670 3.523218 3.514093 2.186159 2.195038 1.106395 6.090373 6.107472 5.159826 5.156726 4.351774 4.362772 3.850813 2.540467 2.494286 2.506276 2.540963 1.771677 0.000000 0.991420 2.678249 3.591067 4.172334 2.027308 2.819360 2.711939 3.369878 2.826847 3.735292 4.109014 4.937263 4.646262 2.868211 3.821627 2.302276 2.968771 3.740431 4.255340 3.969252 2.298745 3.828386 0.000000 C8H14O 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 0 112.08500000000001 AuxInfo=1/0/N:9,8,7,6,3,4,5,2,1/E:(5,6)/rA:23OCCCCCCCCHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s2;s2;s5;s6;s7s8;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1725939 1.5405919 1.1977827 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= 3403 NPrTT= 16884 LenC2= 3349 LenP2D= 12348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.87D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.695724949261 -387.753740015634 -0.058015066374 -387.908466925540 -0.154726909906 -387.911087438966 -0.002620513426 -387.914310025206 -0.003222586240 -387.914363637115 -0.000053611908 -387.914373799756 -0.000010162642 -387.914488164107 -0.000114364350 -387.914488322511 -0.000000158404 -387.914488367501 -0.000000044990 -387.914488398829 -0.000000031328 -387.914488399498 -0.000000000669 -387.914488399541 -0.000000000043 -387.914488399542 -0.000000000001 -387.914488399542 0.000000000000 -387.914488400 15 3.858715045656e+02 -1.872150771084e+03 6.135437638333e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25714367. IVT= 61984 IEndB= 61984 NGot= 939524096 MDV= 914811382 LenX= 914811382 LenY= 914797017 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25718083. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.03D-15 1.39D-09 XBig12= 7.59D+01 3.07D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.03D-15 1.39D-09 XBig12= 5.08D+00 4.55D-01. 69 vectors produced by pass 2 Test12= 4.03D-15 1.39D-09 XBig12= 7.10D-03 8.89D-03. 69 vectors produced by pass 3 Test12= 4.03D-15 1.39D-09 XBig12= 1.50D-06 1.24D-04. 29 vectors produced by pass 4 Test12= 4.03D-15 1.39D-09 XBig12= 7.14D-11 1.04D-06. 3 vectors produced by pass 5 Test12= 4.03D-15 1.39D-09 XBig12= 5.20D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.599 0.491 80.484 1.244 -0.005 78.562 133.560 0.222 129.878 4.828 -5.830 135.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT695S 2018-04-14T18:14:52.000+02:00 -18.74696 -9.94299 -9.90940 -9.89788 -9.89644 -9.89512 -9.89332 -9.89183 -9.88935 -0.91403 -0.78765 -0.72637 -0.66731 -0.62641 -0.55562 -0.53720 -0.52131 -0.48201 -0.44752 -0.43044 -0.41022 -0.39144 -0.37501 -0.37085 -0.34779 -0.33369 -0.32116 -0.31561 -0.30350 -0.28785 -0.27981 -0.25825 -0.24937 -0.23217 -0.20708 0.03906 0.07282 0.08863 0.10058 0.10460 0.10892 0.11479 0.11718 0.13117 0.14120 0.14586 0.15683 0.16995 0.18498 0.18825 0.19456 0.20404 0.20792 0.21734 0.23626 0.23906 0.24509 0.26539 0.27427 0.27818 0.29309 0.29948 0.31052 0.32024 0.33813 0.35096 0.36621 0.39911 0.40348 0.41786 0.42576 0.44231 0.44898 0.46636 0.47316 0.48965 0.49856 0.51772 0.55929 0.58685 0.61911 0.68891 0.70281 0.73306 0.75177 0.84396 0.86644 0.91306 0.93330 0.94014 0.96164 0.97972 1.02079 1.05572 1.06193 1.09179 1.11125 1.12547 1.14838 1.15421 1.16437 1.18008 1.22002 1.24197 1.28847 1.33309 1.38554 1.43965 1.75218 22.41295 22.53531 22.60843 22.61589 22.64224 22.67132 22.67906 22.68694 41.54129 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 O C C C C C C C C H H H H H H H H H H H H H H -0.435077 0.438318 -0.552495 -0.567672 -0.219219 -0.526928 -0.423725 -0.398705 -0.412453 0.240907 0.222885 0.228730 0.228046 0.218064 0.207094 0.197231 0.222746 0.201121 0.203544 0.203370 0.186091 0.216505 0.321621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.113456 0.438318 -0.088704 -0.110895 -0.001155 -0.122603 0.000142 0.008209 -0.009856 0.00000 -2.84332950e-01 -8.42826955e-01 1.14673465e-01 9.15990561e+01 4.91291819e-01 8.04839181e+01 1.24446655e+00 -5.45060966e-03 7.85620904e+01 -16.4363 -0.0008 0.0000 0.0003 17.6041 21.6809 107.3184 152.7706 210.3384 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 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