Gaussian 09 GINC-KIMIK2035 CBGUSER 000177909 EM64L-G09RevD.01 14-Sep-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 152.06119999999999 0 1 AuxInfo=1/0/N:7,11,9,6,10,8,5,4,2,3,1/E:(9,10)/CRV:5.3,8.1/rA:21OOOO1OCCCCC3CHHHHHHHHHH/rB:;;;;s1;s6;s2s3;s1s8;s4s7s8;s5s6;s6;s7;s7;s9;s9;s11;s11;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8457.inp" -scrdir="/scratch/" chk=000177909.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 000177909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 6 9 8 19 8 20 10 11 21 7 11 12 10 13 14 9 10 15 16 17 18 1.4326 1.4297 1.4208 0.9724 1.4152 0.9716 1.2295 1.4151 0.9725 1.5258 1.5221 1.0981 1.5122 1.0947 1.0959 1.532 1.5199 1.0957 1.0972 1.0951 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 11 1 1 1 7 7 11 6 6 6 10 10 13 2 2 2 3 3 9 1 1 1 8 8 15 4 4 7 5 5 5 6 6 17 1 2 3 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 10 10 10 11 11 11 11 11 11 9 19 20 21 7 11 12 11 12 12 10 13 14 13 14 14 3 9 10 9 10 10 8 15 16 15 16 16 7 8 8 6 17 18 17 18 18 111.7459 107.9341 109.0438 107.6456 110.0628 107.7505 107.9108 110.9428 110.9521 109.1163 109.0149 110.75 111.4672 109.4933 107.3703 108.6705 110.8017 110.9517 106.0985 110.5458 109.8604 108.4576 111.3215 106.9824 109.6979 109.769 111.8417 107.0206 121.5446 122.6555 115.7276 108.4824 107.778 108.6521 111.6032 111.3836 108.8328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 19 19 19 20 20 20 21 21 21 1 1 1 11 11 11 12 12 12 1 1 1 7 7 7 12 12 12 6 6 13 13 14 14 2 2 2 3 3 3 10 10 10 2 2 3 3 9 9 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 9 9 9 8 8 8 8 8 8 11 11 11 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 11 12 8 15 16 3 9 10 2 9 10 6 17 18 10 13 14 10 13 14 10 13 14 5 17 18 5 17 18 5 17 18 4 8 4 8 4 8 1 15 16 1 15 16 1 15 16 4 7 4 7 4 7 64.6127 -174.2924 -56.5931 -63.941 176.136 60.3876 -70.1918 166.6145 49.0103 -107.8007 15.6269 135.2882 -58.6351 62.3519 -179.8719 -54.8749 -175.4059 63.4737 -174.0382 65.4308 -55.6895 64.4937 -56.0373 -177.1577 58.9855 -59.6098 178.5252 179.5288 60.9335 -60.9316 -57.9319 -176.5272 61.6078 -134.2314 48.7823 -12.9316 170.0821 104.8789 -72.1074 -63.4708 54.7883 173.4189 173.1884 -68.5525 50.0781 52.6858 170.9448 -70.4246 -104.9765 71.9729 14.8419 -168.2087 135.7691 -47.2815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3576 LenP2D= 12843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.64D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00387 0.00489 0.00673 0.00870 0.01211 0.01500 0.02554 0.03506 0.04226 0.04606 0.04827 0.05397 0.05725 0.05901 0.06088 0.06244 0.07865 0.08215 0.08964 0.09482 0.10192 0.10981 0.11453 0.11806 0.12826 0.13898 0.15413 0.16311 0.16496 0.17977 0.18296 0.20306 0.21288 0.22601 0.25092 0.27874 0.28945 0.30163 0.30929 0.31225 0.33926 0.34058 0.34178 0.34253 0.34330 0.34367 0.35060 0.36245 0.39725 0.43529 0.44152 0.47148 0.52849 0.53205 0.54213 0.91429 RFO step: Lambda=-7.42655374D-08. 1 2 3 0.00115443 0.00000112 0.00000000 0.00000098 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.80031 2.75785 2.77453 1.87886 2.72965 1.87721 2.36585 2.76026 1.87650 2.92406 2.89727 2.10216 2.88269 2.08596 2.09478 2.92731 2.94581 2.08557 2.09893 2.10010 2.08351 1.94259 1.88847 1.89341 1.86432 1.90705 1.82921 1.89589 1.98094 1.93298 1.91346 1.94619 1.94807 1.87766 1.89881 1.89138 1.90037 1.93957 1.85437 1.88738 1.93391 1.88910 1.95952 1.97934 1.84931 1.93249 1.90529 1.87534 1.92217 2.15497 2.14173 1.98579 1.93470 1.94431 1.84922 1.90135 1.92769 1.90620 1.11437 -3.04026 -0.99614 -1.02566 -3.11528 1.08396 -1.01194 -3.11705 1.05912 -1.00171 1.05578 -3.07174 -0.91302 1.20732 -3.00475 -1.00905 -3.13683 1.06260 -3.04344 1.11196 -0.97179 1.07873 -1.04906 -3.13281 1.03786 -1.10753 3.08202 3.11740 0.97200 -1.12162 -0.99417 -3.13957 1.04999 -2.35765 0.82311 -0.20165 2.97912 1.86209 -1.24033 -1.25482 0.80257 2.88683 2.91961 -1.30619 0.77807 0.80501 2.86240 -1.33653 -1.77392 1.32884 0.32896 -2.85147 2.46910 -0.71133 -0.00003 0.00000 0.00016 0.00003 -0.00009 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 0.00028 0.00003 -0.00004 -0.00001 0.00000 -0.00011 0.00000 -0.00020 0.00005 0.00006 0.00022 0.00001 0.00005 -0.00035 0.00012 -0.00002 0.00012 0.00002 0.00003 -0.00024 -0.00015 0.00017 0.00005 -0.00004 0.00021 -0.00005 0.00010 -0.00003 -0.00019 0.00042 0.00014 0.00013 -0.00015 -0.00035 -0.00021 -0.00001 0.00015 -0.00059 0.00002 0.00005 0.00036 0.00004 0.00013 -0.00003 0.00022 -0.00004 -0.00032 -0.00015 -0.00022 0.00033 0.00004 0.00002 0.00005 0.00008 -0.00007 -0.00012 0.00060 0.00082 0.00068 -0.00058 -0.00096 -0.00063 -0.00045 -0.00056 -0.00075 0.00017 0.00037 0.00086 0.00010 0.00024 0.00013 0.00061 0.00040 0.00050 0.00030 0.00010 0.00020 0.00050 0.00030 0.00039 -0.00001 -0.00011 0.00004 0.00014 0.00003 0.00018 0.00003 -0.00008 0.00007 -0.00278 -0.00193 -0.00242 -0.00158 -0.00296 -0.00211 -0.00025 0.00008 -0.00021 -0.00035 -0.00002 -0.00030 -0.00067 -0.00034 -0.00063 0.00284 0.00200 0.00252 0.00168 0.00281 0.00197 -0.00003 -0.00005 0.00025 0.00004 -0.00018 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00000 -0.00005 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00006 -0.00014 0.00001 -0.00003 0.00005 0.00004 0.00006 0.00002 0.00003 -0.00005 -0.00005 -0.00002 -0.00008 -0.00008 -0.00008 0.00009 -0.00003 0.00017 -0.00002 -0.00005 -0.00009 0.00002 0.00008 0.00006 -0.00004 -0.00002 0.00005 0.00000 0.00003 0.00004 -0.00002 -0.00005 0.00000 0.00008 -0.00001 -0.00002 0.00007 0.00009 0.00009 0.00033 0.00032 0.00021 -0.00021 -0.00030 -0.00005 0.00009 0.00009 0.00013 0.00011 0.00012 0.00011 0.00026 0.00027 0.00026 0.00019 0.00020 0.00019 -0.00012 -0.00015 -0.00011 -0.00015 -0.00018 -0.00014 -0.00008 -0.00011 -0.00007 -0.00058 -0.00041 -0.00055 -0.00038 -0.00063 -0.00045 -0.00023 -0.00029 -0.00016 -0.00014 -0.00020 -0.00006 -0.00029 -0.00035 -0.00021 0.00057 0.00040 0.00041 0.00024 0.00062 0.00045 -0.00005 -0.00001 0.00053 0.00007 -0.00023 -0.00002 0.00001 -0.00012 0.00001 -0.00021 0.00000 0.00006 0.00017 0.00003 0.00005 -0.00031 0.00012 0.00000 0.00011 0.00004 0.00002 -0.00024 -0.00015 0.00019 0.00008 0.00002 0.00008 -0.00004 0.00007 0.00002 -0.00015 0.00048 0.00016 0.00016 -0.00020 -0.00040 -0.00023 -0.00009 0.00007 -0.00067 0.00011 0.00003 0.00052 0.00001 0.00008 -0.00012 0.00024 0.00005 -0.00026 -0.00019 -0.00023 0.00038 0.00004 0.00005 0.00009 0.00006 -0.00012 -0.00012 0.00067 0.00081 0.00066 -0.00051 -0.00086 -0.00053 -0.00011 -0.00024 -0.00055 -0.00003 0.00007 0.00082 0.00019 0.00033 0.00027 0.00072 0.00052 0.00060 0.00057 0.00037 0.00045 0.00069 0.00050 0.00058 -0.00013 -0.00026 -0.00007 -0.00002 -0.00015 0.00004 -0.00005 -0.00018 0.00000 -0.00336 -0.00234 -0.00298 -0.00196 -0.00359 -0.00257 -0.00049 -0.00022 -0.00037 -0.00048 -0.00022 -0.00037 -0.00096 -0.00069 -0.00084 0.00341 0.00240 0.00293 0.00192 0.00343 0.00242 2.80026 2.75784 2.77505 1.87893 2.72943 1.87719 2.36586 2.76014 1.87650 2.92385 2.89728 2.10222 2.88286 2.08599 2.09483 2.92700 2.94593 2.08556 2.09904 2.10014 2.08354 1.94235 1.88832 1.89360 1.86440 1.90707 1.82929 1.89585 1.98101 1.93299 1.91332 1.94666 1.94823 1.87783 1.89861 1.89098 1.90015 1.93948 1.85444 1.88671 1.93402 1.88913 1.96004 1.97935 1.84939 1.93236 1.90552 1.87538 1.92191 2.15479 2.14150 1.98617 1.93474 1.94436 1.84931 1.90142 1.92756 1.90608 1.11504 -3.03944 -0.99548 -1.02617 -3.11614 1.08343 -1.01205 -3.11729 1.05858 -1.00174 1.05586 -3.07092 -0.91283 1.20765 -3.00448 -1.00833 -3.13631 1.06321 -3.04287 1.11233 -0.97133 1.07942 -1.04856 -3.13223 1.03773 -1.10779 3.08195 3.11739 0.97186 -1.12158 -0.99422 -3.13975 1.04999 -2.36101 0.82078 -0.20463 2.97716 1.85850 -1.24290 -1.25531 0.80235 2.88646 2.91913 -1.30640 0.77771 0.80405 2.86170 -1.33737 -1.77051 1.33123 0.33189 -2.84955 2.47253 -0.70891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000020 0.008189 0.001154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.040995e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 6 9 8 19 8 20 10 11 21 7 11 12 10 13 14 9 10 15 16 17 18 1.4819 1.4594 1.4682 0.9942 1.4445 0.9934 1.252 1.4607 0.993 1.5473 1.5332 1.1124 1.5255 1.1038 1.1085 1.5491 1.5589 1.1036 1.1107 1.1113 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 8 8 11 1 1 1 7 7 11 6 6 6 10 10 13 2 2 2 3 3 9 1 1 1 8 8 15 4 4 7 5 5 5 6 6 17 1 2 3 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 10 10 10 11 11 11 11 11 11 9 19 20 21 7 11 12 11 12 12 10 13 14 13 14 14 3 9 10 9 10 10 8 15 16 15 16 16 7 8 8 6 17 18 17 18 18 111.3021 108.2013 108.4842 106.8176 109.2659 104.8062 108.6266 113.4995 110.7514 109.6334 111.5083 111.6165 107.5821 108.7939 108.368 108.8835 111.129 106.2473 108.1388 110.8049 108.2376 112.2723 113.4076 105.9579 110.7233 109.1648 107.4489 110.1321 123.471 122.712 113.7772 110.8501 111.4008 105.9522 108.9396 110.4484 109.2171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 6 19 19 19 20 20 20 21 21 21 1 1 1 11 11 11 12 12 12 1 1 1 7 7 7 12 12 12 6 6 13 13 14 14 2 2 2 3 3 3 10 10 10 2 2 3 3 9 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 9 9 9 8 8 8 8 8 8 11 11 11 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 11 12 8 15 16 3 9 10 2 9 10 6 17 18 10 13 14 10 13 14 10 13 14 5 17 18 5 17 18 5 17 18 4 8 4 8 4 8 1 15 16 1 15 16 1 15 16 4 7 4 7 4 63.8485 -174.1939 -57.0747 -58.7662 -178.4922 62.1062 -57.9799 -178.5936 60.6833 -57.3937 60.4919 -175.9975 -52.3122 69.1745 -172.1592 -57.8141 -179.7272 60.8828 -174.3762 63.7108 -55.6793 61.8064 -60.1067 -179.4967 59.4653 -63.457 176.587 178.614 55.6917 -64.2643 -56.9617 -179.884 60.16 -135.0837 47.1609 -11.5536 170.6909 106.6898 -71.0657 -71.8959 45.9838 165.4031 167.2813 -74.8389 44.5803 46.1235 164.0032 -76.5775 -101.638 76.1367 18.8481 -163.3772 141.469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.06119999999999 AuxInfo=1/0/N:7,11,9,6,10,8,5,4,2,3,1/E:(9,10)/CRV:5.3,8.1/rA:21OOOO1OCCCCC3CHHHHHHHHHH/rB:;;;;s1;s6;s2s3;s1s8;s4s7s8;s5s6;s6;s7;s7;s9;s9;s11;s11;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.916958 0.000000 3.678236 2.334380 0.000000 4.013877 3.210578 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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AuxInfo=1/0/N:7,11,9,6,10,8,5,4,2,3,1/E:(9,10)/CRV:5.3,8.1/rA:21OOOO1OCCCCC3CHHHHHHHHHH/rB:;;;;s1;s6;s2s3;s1s8;s4s7s8;s5s6;s6;s7;s7;s9;s9;s11;s11;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.009489 0.000000 3.758279 2.402316 0.000000 4.158457 3.301363 2.734784 0.000000 2.800365 5.689502 6.356329 6.061060 0.000000 1.481862 3.683574 4.172902 3.610921 2.465423 0.000000 2.470490 3.143902 3.794300 2.449687 3.857309 1.547345 0.000000 2.515083 1.468217 1.444471 2.471192 5.163959 2.952970 2.583512 0.000000 1.459391 2.414111 2.464878 3.673390 4.112726 2.428380 2.931737 1.549067 0.000000 2.931388 2.451683 2.434320 1.251956 5.002443 2.540099 1.525453 1.558855 2.580712 0.000000 2.389083 4.829126 5.668712 4.932515 1.460666 1.533171 2.576197 4.374903 3.719464 3.917926 0.000000 2.118112 4.326613 4.199978 3.683307 2.700196 1.112413 2.202610 3.269121 2.646910 2.820495 2.175819 0.000000 3.442230 4.133871 4.549945 2.580130 4.228855 2.207079 1.103844 3.516698 3.929883 2.151847 2.886660 2.566105 0.000000 2.693921 2.912937 4.240829 3.067395 4.108213 2.158547 1.108509 2.904165 3.320045 2.149771 2.763299 3.094984 1.799806 0.000000 2.057537 2.534554 2.837534 4.571419 4.649056 3.355040 3.890371 2.177176 1.103634 3.509964 4.445230 3.648705 4.940627 4.070093 0.000000 2.123830 3.355266 2.577735 3.822955 4.257135 2.712756 3.383696 2.159887 1.110705 2.934193 4.047079 2.449713 4.202226 4.040351 1.815347 0.000000 2.641224 4.654470 5.947449 5.225688 2.133828 2.166033 2.782354 4.546652 4.030615 4.167517 1.111326 3.089918 3.192944 2.506336 4.605587 4.610321 0.000000 3.369127 5.599970 6.282270 5.107741 2.057761 2.178841 2.869800 5.055162 4.573496 4.292169 1.102548 2.518276 2.743351 3.170555 5.406686 4.770778 1.804788 0.000000 3.901000 0.994249 2.577889 3.123163 6.498235 4.354337 3.497533 2.013984 3.287261 2.615814 5.507129 4.972036 4.333313 3.216412 3.469577 4.117642 5.296033 6.166315 0.000000 4.041547 2.571108 0.993377 3.708428 6.734321 4.747205 4.546285 1.995783 2.641008 3.303452 6.187629 4.812968 5.398661 4.880118 2.610983 2.802861 6.411549 6.912174 2.838125 0.000000 2.330993 5.273228 5.987269 6.113199 0.992999 2.559689 4.013169 4.823030 3.595728 4.965310 1.989696 2.865933 4.609319 4.199196 3.941254 3.809245 2.431512 2.868848 6.161525 6.232385 0.000000 2.0242219 0.7032401 0.6031379 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3562 LenP2D= 12719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.81D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -609.724520181589 -609.807261091816 -0.082740910226 -609.915511943423 -0.108250851607 -609.400565547740 0.514946395683 -609.919721094125 -0.519155546385 -609.975911010498 -0.056189916372 -609.976330497956 -0.000419487458 -609.976430061838 -0.000099563882 -609.976437989836 -0.000007927998 -609.976337003057 0.000100986778 -609.976336921800 0.000000081258 -609.976337159529 -0.000000237729 -609.976337198809 -0.000000039280 -609.976337216610 -0.000000017801 -609.976337217071 -0.000000000462 -609.976337217096 -0.000000000025 -609.976337217111 -0.000000000015 -609.976337217 17 6.081908936349e+02 -2.804990124869e+03 9.002716280989e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03002243e-01 -4.95759262e-01 7.35561075e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012538892 -0.022702022 0.011958456 0.013984323 -0.021075121 0.014722481 -0.015099477 0.009491524 -0.005288941 -0.027077012 0.026537906 -0.013691481 0.031868691 -0.002531114 -0.019321909 0.006235523 0.022375472 0.009522808 -0.006284809 0.000028341 -0.003845697 0.006930365 0.004572635 -0.016099025 0.000736232 -0.014778097 0.009139171 0.014171325 0.006333049 0.007581077 -0.007595381 -0.001249612 0.004216089 0.001191951 0.005053575 -0.009405084 -0.000990029 0.005587822 -0.001444183 0.005542220 -0.003188337 0.006870530 -0.000713764 -0.006099525 0.004542652 -0.005155679 0.006445233 -0.009869586 -0.007937221 0.004430580 0.012517318 0.001211060 0.004078754 -0.003411342 -0.013411803 0.008401975 0.009578492 -0.005396844 -0.015814078 -0.009203582 -0.004748563 -0.015898960 0.000931758 0.031868691 0.011575806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.995780382239 -609.995816564540 -0.000036182301 -609.995816688358 -0.000000123818 -609.995817065204 -0.000000376846 -609.995817112548 -0.000000047345 -609.995817129396 -0.000000016847 -609.995817130337 -0.000000000942 -609.995817130378 -0.000000000041 -609.995817130381 -0.000000000003 -609.995817130 9 6.073518094303e+02 -2.775809426010e+03 8.863369263001e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798625 -18.795520 -18.792915 -18.782865 -18.761101 -10.035356 -10.013207 -9.976604 -9.971884 -9.955234 -9.928329 -1.007624 -0.973427 -0.967179 -0.936933 -0.928039 -0.742286 -0.715981 -0.644525 -0.610917 -0.560585 -0.532533 -0.509770 -0.479488 -0.459383 -0.451982 -0.428150 -0.411932 -0.400780 -0.387159 -0.382094 -0.371497 -0.367794 -0.350843 -0.337423 -0.321263 -0.299670 -0.284725 -0.279125 -0.261238 -0.234882 -0.226382 -0.216405 -0.096772 0.004040 0.029799 0.039761 0.071388 0.079815 0.091590 0.103384 0.110398 0.117099 0.119553 0.130216 0.137553 0.147926 0.168475 0.182388 0.192274 0.194288 0.198112 0.212703 0.230792 0.250477 0.274770 0.284076 0.305374 0.314027 0.328438 0.349748 0.358846 0.371804 0.377209 0.385042 0.402513 0.419817 0.429226 0.457015 0.468819 0.492751 0.507676 0.555985 0.596038 0.615954 0.639132 0.670228 0.697354 0.715988 0.761708 0.789730 0.794886 0.820576 0.837579 0.849403 0.857171 0.868601 0.885312 0.887518 0.905438 0.955354 0.969595 1.004447 1.013741 1.045995 1.078272 1.088635 1.106753 1.133502 1.143524 1.184223 1.212565 1.324096 1.404421 1.608009 1.654920 1.672591 1.741541 1.778403 22.346962 22.501877 22.516514 22.579465 22.588197 22.635734 41.473341 41.493729 41.499540 41.510607 41.540592 29.117427 29.116672 29.117721 29.116759 29.118778 15.960717 15.955356 15.958964 15.956969 15.958427 15.954491 2.346007 2.699463 2.436102 2.755159 2.584595 1.609233 1.824722 1.709896 1.644979 1.667678 1.633956 1.668698 1.373023 1.661012 1.601736 1.425051 1.365130 1.370885 1.948579 1.666041 2.133982 1.718657 1.577792 1.767044 2.155835 2.180528 2.147445 2.289311 2.415546 2.338625 2.277337 2.349576 2.187071 1.897388 1.553506 1.711320 1.697683 1.541466 1.491329 1.651091 1.875905 1.616142 1.624012 2.321103 1.733840 1.521579 1.877546 1.751085 1.762204 2.232303 1.255853 1.838703 1.862889 1.657727 1.473544 2.123093 2.073945 1.502637 1.695861 2.319737 1.758156 1.932162 1.921429 2.031417 1.958474 2.052895 2.018462 2.184524 1.771322 2.301541 3.094347 1.994330 2.429667 2.335011 2.484431 2.510031 2.743894 2.632429 2.525847 2.611179 2.615348 2.990657 2.807775 2.960493 2.983510 2.913497 3.023234 2.849675 2.945821 2.814747 2.728817 2.704309 2.838702 2.974827 2.668136 2.686026 2.831102 2.694541 2.852293 2.997329 2.846612 2.881052 3.116037 4.999198 4.899864 4.982828 5.049401 5.213196 57.420300 57.412359 57.399204 57.377422 57.388989 57.388199 105.850912 105.850322 105.848635 105.845064 105.841906 6.073518094303D+02 PT1127.100S 2017-09-14T09:43:05.000+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 O O O O O C C C C C C H H H H H H H H H H -0.252149 -0.404471 -0.390843 -0.135932 -0.422860 -0.016234 -0.521194 0.135682 -0.425322 0.074012 -0.382648 0.237694 0.253088 0.254782 0.263572 0.216299 0.207249 0.224718 0.371539 0.355309 0.357709 0.00000 -10.03536 -10.01321 -9.97660 -9.97188 -9.95523 -9.92833 -1.00762 -0.97343 -0.96718 -0.93693 -0.92804 -0.74229 -0.71598 -0.64452 -0.61092 -0.56058 -0.53253 -0.50977 -0.47949 -0.45938 -0.45198 -0.42815 -0.41193 -0.40078 -0.38716 -0.38209 -0.37150 -0.36779 -0.35084 -0.33742 -0.32126 -0.29967 -0.28473 -0.27913 -0.26124 -0.23488 -0.22638 -0.21641 -0.09677 0.00404 0.02980 0.03976 0.07139 0.07981 0.09159 0.10338 0.11040 0.11710 0.11955 0.13022 0.13755 0.14793 0.16847 0.18239 0.19227 0.19429 0.19811 0.21270 0.23079 0.25048 0.27477 0.28408 0.30537 0.31403 0.32844 0.34975 0.35885 0.37180 0.37721 0.38504 0.40251 0.41982 0.42923 0.45701 0.46882 0.49275 0.50768 0.55598 0.59604 0.61595 0.63913 0.67023 0.69735 0.71599 0.76171 0.78973 0.79489 0.82058 0.83758 0.84940 0.85717 0.86860 0.88531 0.88752 0.90544 0.95535 0.96959 1.00445 1.01374 1.04599 1.07827 1.08864 1.10675 1.13350 1.14352 1.18422 1.21257 1.32410 1.40442 1.60801 1.65492 1.67259 1.74154 1.77840 22.34696 22.50188 22.51651 22.57947 22.58820 22.63573 41.47334 41.49373 41.49954 41.51061 41.54059 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79863 -18.79552 -18.79291 -18.78287 -18.76110 -10.03536 -10.01321 -9.97660 -9.97188 -9.95523 -9.92833 -1.00762 -0.97343 -0.96718 -0.93693 -0.92804 -0.74229 -0.71598 -0.64452 -0.61092 -0.56058 -0.53253 -0.50977 -0.47949 -0.45938 -0.45198 -0.42815 -0.41193 -0.40078 -0.38716 -0.38209 -0.37150 -0.36779 -0.35084 -0.33742 -0.32126 -0.29967 -0.28473 -0.27913 -0.26124 -0.23488 -0.22638 -0.21641 -0.09677 0.00404 0.02980 0.03976 0.07139 0.07981 0.09159 0.10338 0.11040 0.11710 0.11955 0.13022 0.13755 0.14793 0.16847 0.18239 0.19227 0.19429 0.19811 0.21270 0.23079 0.25048 0.27477 0.28408 0.30537 0.31403 0.32844 0.34975 0.35885 0.37180 0.37721 0.38504 0.40251 0.41982 0.42923 0.45701 0.46882 0.49275 0.50768 0.55598 0.59604 0.61595 0.63913 0.67023 0.69735 0.71599 0.76171 0.78973 0.79489 0.82058 0.83758 0.84940 0.85717 0.86860 0.88531 0.88752 0.90544 0.95535 0.96959 1.00445 1.01374 1.04599 1.07827 1.08864 1.10675 1.13350 1.14352 1.18422 1.21257 1.32410 1.40442 1.60801 1.65492 1.67259 1.74154 1.77840 22.34696 22.50188 22.51651 22.57947 22.58820 22.63573 41.47334 41.49373 41.49954 41.51061 41.54059 0.00013 -0.00033 0.58057 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.02260 0.01201 -0.11265 0.00587 0.03735 0.02966 0.02751 0.02318 0.01922 0.02910 0.01207 -0.01537 0.00478 -0.00663 0.00820 0.00932 -0.00574 -0.01483 0.00319 0.00045 0.00992 -0.01972 0.00295 0.00803 -0.02289 -0.02081 0.00854 0.01570 -0.00647 -0.00161 0.00177 0.00002 -0.00439 -0.04417 0.02296 0.01836 0.02253 0.00043 -0.01584 -0.01583 0.00132 0.00857 -0.01131 0.01353 -0.00208 0.00039 -0.00449 -0.00250 -0.00591 0.01469 0.00216 0.00471 -0.01026 -0.00190 -0.00918 -0.00867 0.01894 0.00580 0.00153 0.00177 -0.00352 0.00371 0.00251 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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13240 0.85936 0.94491 0.91714 1.07422 1.04861 1.28522 0.30482 0.26761 0.43574 1.13240 0.85937 0.95012 0.91422 1.17037 1.22257 1.03494 0.38494 0.45715 0.29606 1.13237 0.85936 0.94979 0.90931 1.11395 1.08443 1.24015 0.35583 0.29751 0.46056 1.13258 0.85909 0.98449 0.85693 1.19784 1.20251 0.95499 0.31964 0.31282 0.32711 1.13236 0.85948 0.94811 0.90515 1.16496 0.98916 1.28186 0.44000 0.21567 0.49635 1.17448 0.81403 0.74862 0.53489 0.89276 0.70761 0.93779 0.02991 0.01430 0.16668 1.17423 0.81415 0.72556 0.65004 0.85449 0.92612 0.91882 0.07921 0.18668 0.17222 1.17460 0.81388 0.76376 0.44674 0.81145 0.92218 0.71152 0.07836 0.17389 0.02728 1.17440 0.81407 0.74690 0.61816 0.74213 0.93148 0.92505 0.05154 0.16386 0.17362 1.17467 0.81381 0.79405 0.35369 0.87826 0.88450 0.68133 0.05595 0.05740 0.17342 1.17439 0.81417 0.74273 0.62159 0.81807 0.86632 0.90989 0.08998 0.15448 0.15328 0.51286 0.25374 0.50582 0.24415 0.50125 0.25022 0.51123 0.24955 0.50856 0.27847 0.51139 0.29074 0.51414 0.26877 0.48051 0.15441 0.48171 0.16156 0.48116 0.16383 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C H H H H H H H H H H -0.270039 -0.422144 -0.403253 -0.147995 -0.433104 -0.021064 -0.501513 0.076357 -0.341209 0.132932 -0.344906 0.233391 0.250029 0.248537 0.239228 0.212973 0.197868 0.217090 0.365077 0.356736 0.355011 0.00000 -3.84800366e-01 -6.18431712e-01 4.03583321e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9781 -1.5719 1.0258 2.1165 -78.0962 -62.3761 -64.4236 10.9231 -2.2812 6.5629 -9.7976 5.9226 3.8750 10.9231 -2.2812 6.5629 -82.2805 -22.7220 8.2974 7.3507 -22.6782 30.4477 -7.7017 2.8196 -4.2786 -9.1640 -1864.9260 -496.8978 -209.9169 62.0753 -11.1452 31.3112 6.4415 -24.0232 -4.2598 -304.1051 -291.8876 -125.8104 19.4829 1.9415 -4.1193 0 -609.9958171 8.603E-9 4.735E-5 -7.2842783,4.4032869,2.8809914,8.121091,-1.6960118,4.879333 C01 [X(C6H10O5)] -0.3848004 -0.6184317 0.4035833 @ 0.000003530 0.000034518 -0.000010747 -0.000007499 -0.000056761 0.000145964 0.000074110 -0.000018487 0.000079213 -0.000001779 -0.000003238 0.000009600 -0.000021641 0.000037854 0.000020021 -0.000022985 -0.000045743 0.000028072 0.000045646 0.000001996 -0.000001237 -0.000012666 -0.000001578 -0.000276219 -0.000025825 0.000022606 0.000086241 -0.000036719 0.000016190 0.000024889 0.000038124 -0.000036109 -0.000035027 0.000001613 0.000010694 -0.000016692 -0.000009847 0.000005727 -0.000006757 -0.000008535 0.000004011 0.000002866 0.000010621 -0.000005710 -0.000020162 0.000006497 -0.000007764 -0.000033724 0.000001211 0.000014730 0.000008472 -0.000009966 0.000017182 -0.000001401 -0.000016741 0.000014658 0.000013045 -0.000008116 0.000000079 -0.000007604 0.000000968 -0.000004856 -0.000008810 152.06119999999999 AuxInfo=1/0/N:7,11,9,6,10,8,5,4,2,3,1/E:(9,10)/CRV:5.3,8.1/rA:21OOOO1OCCCCC3CHHHHHHHHHH/rB:;;;;s1;s6;s2s3;s1s8;s4s7s8;s5s6;s6;s7;s7;s9;s9;s11;s11;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000177909 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06119999999999 0 1 AuxInfo=1/0/N:7,11,9,6,10,8,5,4,2,3,1/E:(9,10)/CRV:5.3,8.1/rA:21OOOO1OCCCCC3CHHHHHHHHHH/rB:;;;;s1;s6;s2s3;s1s8;s4s7s8;s5s6;s6;s7;s7;s9;s9;s11;s11;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32737.inp" -scrdir="/scratch/" chk=000177909-Freq.chk nprocshared=4 mem=3GB #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 000177909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000270 0.000051 0.004422 0.001707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.206950e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 672.1248842325 130 304 130 43 43 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 21 21 21 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 0 152.06119999999999 AuxInfo=1/0/N:7,11,9,6,10,8,5,4,2,3,1/E:(9,10)/CRV:5.3,8.1/rA:21OOOO1OCCCCC3CHHHHHHHHHH/rB:;;;;s1;s6;s2s3;s1s8;s4s7s8;s5s6;s6;s7;s7;s9;s9;s11;s11;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.009489 0.000000 3.758279 2.402316 0.000000 4.158457 3.301363 2.734784 0.000000 2.800366 5.689502 6.356329 6.061060 0.000000 1.481862 3.683574 4.172903 3.610921 2.465423 0.000000 2.470490 3.143902 3.794300 2.449686 3.857310 1.547346 0.000000 2.515083 1.468217 1.444471 2.471192 5.163960 2.952970 2.583512 0.000000 1.459391 2.414111 2.464878 3.673390 4.112727 2.428380 2.931737 1.549066 0.000000 2.931387 2.451683 2.434320 1.251956 5.002443 2.540099 1.525453 1.558855 2.580711 0.000000 2.389083 4.829126 5.668712 4.932514 1.460666 1.533170 2.576197 4.374904 3.719465 3.917925 0.000000 2.118113 4.326613 4.199978 3.683307 2.700197 1.112414 2.202611 3.269121 2.646910 2.820494 2.175819 0.000000 3.442229 4.133870 4.549945 2.580130 4.228855 2.207079 1.103844 3.516698 3.929882 2.151847 2.886659 2.566105 0.000000 2.693921 2.912937 4.240829 3.067395 4.108214 2.158548 1.108509 2.904166 3.320045 2.149771 2.763300 3.094985 1.799806 0.000000 2.057536 2.534554 2.837534 4.571418 4.649057 3.355040 3.890371 2.177176 1.103634 3.509964 4.445230 3.648705 4.940627 4.070093 0.000000 2.123829 3.355266 2.577735 3.822954 4.257135 2.712756 3.383696 2.159886 1.110705 2.934192 4.047079 2.449713 4.202225 4.040351 1.815347 0.000000 2.641224 4.654469 5.947449 5.225687 2.133828 2.166033 2.782355 4.546652 4.030615 4.167516 1.111326 3.089919 3.192943 2.506336 4.605586 4.610320 0.000000 3.369127 5.599970 6.282270 5.107741 2.057761 2.178841 2.869801 5.055163 4.573496 4.292169 1.102547 2.518276 2.743351 3.170556 5.406686 4.770778 1.804788 0.000000 3.901000 0.994249 2.577888 3.123163 6.498235 4.354337 3.497532 2.013984 3.287260 2.615813 5.507129 4.972036 4.333312 3.216411 3.469577 4.117641 5.296032 6.166315 0.000000 4.041547 2.571109 0.993377 3.708428 6.734321 4.747205 4.546285 1.995783 2.641008 3.303452 6.187629 4.812968 5.398661 4.880118 2.610983 2.802860 6.411548 6.912175 2.838125 0.000000 2.330994 5.273228 5.987269 6.113199 0.992999 2.559689 4.013170 4.823030 3.595728 4.965309 1.989697 2.865934 4.609319 4.199197 3.941254 3.809245 2.431512 2.868848 6.161525 6.232385 0.000000 C6H10O5 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 0 152.06119999999999 AuxInfo=1/0/N:7,11,9,6,10,8,5,4,2,3,1/E:(9,10)/CRV:5.3,8.1/rA:21OOOO1OCCCCC3CHHHHHHHHHH/rB:;;;;s1;s6;s2s3;s1s8;s4s7s8;s5s6;s6;s7;s7;s9;s9;s11;s11;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0242222 0.7032400 0.6031379 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= 3741 NPrTT= 19176 LenC2= 3562 LenP2D= 12719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.81D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -609.750345176173 -609.826432542456 -0.076087366283 -609.923167063531 -0.096734521075 -609.265778900922 0.657388162609 -609.921094664186 -0.655315763264 -609.995324336805 -0.074229672619 -609.995744924988 -0.000420588183 -609.995868982556 -0.000124057568 -609.995887390968 -0.000018408412 -609.995888706401 -0.000001315433 -609.995810586902 0.000078119499 -609.995810552590 0.000000034312 -609.995810670738 -0.000000118148 -609.995810695047 -0.000000024309 -609.995810707152 -0.000000012105 -609.995810707300 -0.000000000148 -609.995810707317 -0.000000000017 -609.995810707317 0.000000000000 -609.995810707 18 6.073518640584e+02 -2.775809558297e+03 8.863369992988e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.67D-15 1.52D-09 XBig12= 1.05D+02 3.80D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.67D-15 1.52D-09 XBig12= 3.03D+01 1.02D+00. 63 vectors produced by pass 2 Test12= 5.67D-15 1.52D-09 XBig12= 8.00D-02 2.88D-02. 63 vectors produced by pass 3 Test12= 5.67D-15 1.52D-09 XBig12= 3.77D-05 6.89D-04. 39 vectors produced by pass 4 Test12= 5.67D-15 1.52D-09 XBig12= 4.27D-09 6.61D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.52D-09 XBig12= 5.16D-13 8.20D-08. 1 vectors produced by pass 6 Test12= 5.67D-15 1.52D-09 XBig12= 1.92D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 295 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.831 -0.318 81.553 2.241 0.265 64.124 144.778 -14.628 140.829 10.394 -11.015 113.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT609.400S 2017-09-14T09:46:41.000+02:00 -18.79862 -18.79551 -18.79291 -18.78287 -18.76110 -10.03535 -10.01320 -9.97661 -9.97188 -9.95524 -9.92833 -1.00762 -0.97343 -0.96718 -0.93693 -0.92804 -0.74229 -0.71598 -0.64453 -0.61092 -0.56059 -0.53253 -0.50977 -0.47949 -0.45938 -0.45198 -0.42815 -0.41193 -0.40078 -0.38716 -0.38209 -0.37149 -0.36779 -0.35084 -0.33742 -0.32126 -0.29967 -0.28473 -0.27912 -0.26123 -0.23488 -0.22638 -0.21641 -0.09677 0.00405 0.02980 0.03976 0.07138 0.07982 0.09159 0.10338 0.11040 0.11710 0.11956 0.13022 0.13755 0.14793 0.16847 0.18239 0.19228 0.19429 0.19811 0.21270 0.23079 0.25048 0.27477 0.28408 0.30538 0.31404 0.32844 0.34975 0.35885 0.37181 0.37722 0.38505 0.40257 0.41981 0.42925 0.45702 0.46884 0.49275 0.50768 0.55597 0.59604 0.61596 0.63913 0.67023 0.69735 0.71599 0.76172 0.78973 0.79489 0.82056 0.83757 0.84940 0.85717 0.86861 0.88531 0.88753 0.90544 0.95535 0.96960 1.00445 1.01375 1.04600 1.07828 1.08864 1.10676 1.13350 1.14352 1.18423 1.21257 1.32410 1.40441 1.60802 1.65492 1.67259 1.74156 1.77840 22.34696 22.50188 22.51652 22.57947 22.58819 22.63573 41.47335 41.49373 41.49954 41.51061 41.54060 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 O O O O O C C C C C C H H H H H H H H H H -0.270038 -0.422207 -0.403311 -0.147994 -0.433103 -0.021154 -0.501429 0.076607 -0.341265 0.132831 -0.344952 0.233440 0.250032 0.248529 0.239234 0.212983 0.197885 0.217097 0.365065 0.356734 0.355015 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O O C C C C C C -0.270038 -0.057141 -0.046576 -0.147994 -0.078088 0.212287 -0.002868 0.076607 0.110951 0.132831 0.070030 0.00000 -3.86415972e-01 -5.90843400e-01 4.41540116e-01 9.48305515e+01 -3.17921540e-01 8.15531431e+01 2.24100505e+00 2.65052713e-01 6.41236933e+01 -13.2777 -4.7749 0.0010 0.0010 0.0012 4.9898 43.6922 70.3088 117.2727 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 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