Gaussian 09 GINC-KIMIK2123 CBGUSER 000034335 EM64L-G09RevD.01 2-May-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 112.08500000000001 0 1 AuxInfo=1/0/N:7,8,9,3,2,4,5,6,1/CRV:6.3,7.3,8.3,9.1/rA:21O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s4;s5;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5358.inp" -scrdir="/scratch/" chk=000034335.chk nprocshared=8 mem=31GB #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 000034335 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 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 (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 2 2 2 2 3 3 3 4 4 5 5 7 7 7 8 8 8 9 9 9 6 3 4 7 10 6 11 12 5 8 6 9 13 14 15 16 17 18 19 20 21 1.2227 1.5309 1.5117 1.5272 1.0969 1.499 1.0946 1.0938 1.3405 1.4946 1.4752 1.4817 1.0954 1.0958 1.0951 1.0941 1.0948 1.0933 1.0947 1.0929 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 2 2 2 6 6 11 2 2 5 4 4 6 1 1 3 2 2 2 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 7 10 7 10 10 6 11 12 11 12 12 5 8 8 6 9 9 3 5 5 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 104.3618 111.4132 109.3614 112.7829 109.9294 108.8968 103.0391 111.1514 113.1868 109.15 110.0143 110.045 114.6129 118.9637 126.4143 105.7828 132.2163 122.0005 124.3952 123.6206 111.9762 110.551 111.6344 111.1211 107.9795 107.5082 107.8837 110.5771 110.1377 112.6294 108.456 107.6507 107.2342 110.3202 112.5156 110.3294 107.4607 108.2599 107.8052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 10 10 10 3 3 7 7 10 10 3 3 3 4 4 4 10 10 10 2 2 11 11 12 12 2 2 8 8 2 2 2 5 5 5 4 4 9 9 4 4 4 6 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 6 11 12 6 11 12 6 11 12 5 8 5 8 5 8 13 14 15 13 14 15 13 14 15 1 5 1 5 1 5 6 9 6 9 16 17 18 16 17 18 1 3 1 3 19 20 21 19 20 21 4.5332 -112.2521 123.3087 -117.4575 125.7571 1.3179 122.1091 5.3238 -119.1154 -3.6185 175.3576 117.4661 -63.5578 -120.8028 58.1732 -58.5154 61.7053 -177.8065 -175.4963 -55.2756 65.2126 62.1908 -177.5886 -57.1004 176.5671 -4.4298 -65.2362 113.7669 55.6042 -125.3927 0.8829 -179.3619 -178.0039 1.7513 67.5686 -52.2881 -171.9415 -113.5882 126.5551 6.9017 -178.6133 2.3745 1.6005 -177.4117 122.8569 2.8652 -117.5714 -57.4209 -177.4125 62.1509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 126 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= 3081 NPrTT= 15450 LenC2= 3018 LenP2D= 11061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.24D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00058 0.00090 0.00367 0.00697 0.01180 0.01708 0.02798 0.03471 0.04294 0.04355 0.04721 0.05490 0.05595 0.05683 0.06142 0.06628 0.07031 0.07313 0.07872 0.09414 0.13095 0.14538 0.15610 0.15777 0.15969 0.16028 0.16087 0.16272 0.16348 0.17442 0.20097 0.21514 0.24150 0.25170 0.25337 0.27523 0.29323 0.30098 0.32242 0.32768 0.33509 0.33604 0.34072 0.34163 0.34206 0.34218 0.34282 0.34310 0.34333 0.34400 0.34443 0.34655 0.34962 0.36811 0.58579 0.89925 RFO step: Lambda=-1.32972894D-08. 1 2 0.00095741 0.00000081 0.00000089 0.00000044 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 A38 A39 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 2.38823 2.93640 2.89876 2.93001 2.09906 2.90777 2.08757 2.08979 2.59906 2.84308 2.81162 2.84930 2.08808 2.08981 2.08883 2.09398 2.09321 2.08351 2.09020 2.08963 2.08564 1.81618 1.98043 1.92211 1.97481 1.89153 1.87723 1.84239 1.97660 1.95804 1.91593 1.90703 1.86361 1.96550 2.11291 2.20474 1.91171 2.25411 2.11733 2.19663 2.19796 1.88859 1.92672 1.93205 1.95049 1.88539 1.87930 1.88771 1.93798 1.93670 1.95540 1.85567 1.88150 1.89275 1.95208 1.95473 1.90379 1.87557 1.88418 1.89124 -0.02480 -2.12138 2.05058 -2.17861 2.00800 -0.10322 1.99929 -0.09729 -2.20851 0.01571 -3.13508 2.17317 -0.97762 -2.02973 1.10267 -1.06659 1.02016 3.12552 -3.13082 -1.04408 1.06128 1.06385 -3.13259 -1.02723 -3.11528 0.02642 -0.97929 2.16240 1.05892 -2.08257 0.00081 3.13431 -3.13101 0.00250 1.16935 -0.89054 -3.00895 -1.98278 2.24052 0.12211 3.12420 -0.01750 -0.01005 3.13144 1.14125 -0.96547 -3.05893 -2.00927 2.16720 0.07373 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00004 0.00003 0.00001 -0.00001 -0.00005 -0.00003 0.00007 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 0.00006 -0.00002 0.00005 0.00000 0.00004 -0.00004 0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00007 0.00000 -0.00004 0.00016 -0.00006 0.00010 -0.00009 -0.00003 0.00005 0.00018 -0.00021 -0.00009 -0.00015 -0.00015 -0.00014 -0.00020 -0.00020 -0.00011 -0.00017 -0.00017 0.00013 0.00008 0.00011 0.00005 0.00016 0.00011 0.00019 0.00018 0.00020 0.00019 0.00017 0.00019 0.00015 0.00013 0.00015 -0.00006 0.00002 -0.00005 0.00004 0.00003 0.00012 -0.00012 -0.00008 -0.00006 -0.00003 -0.00256 -0.00247 -0.00234 -0.00262 -0.00253 -0.00240 0.00014 0.00006 0.00011 0.00002 -0.00332 -0.00339 -0.00305 -0.00328 -0.00335 -0.00301 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00004 0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00003 -0.00003 0.00006 -0.00003 -0.00002 0.00000 0.00006 -0.00006 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00006 0.00002 0.00000 0.00004 -0.00010 0.00002 0.00004 0.00000 -0.00046 -0.00055 -0.00052 -0.00048 -0.00057 -0.00054 -0.00053 -0.00061 -0.00058 0.00042 0.00040 0.00047 0.00044 0.00044 0.00042 -0.00006 -0.00007 -0.00008 -0.00009 -0.00009 -0.00010 -0.00003 -0.00003 -0.00004 0.00024 0.00037 0.00030 0.00044 0.00029 0.00043 -0.00020 -0.00008 -0.00017 -0.00005 0.00068 0.00073 0.00074 0.00065 0.00070 0.00071 0.00002 -0.00012 -0.00009 -0.00023 0.00095 0.00089 0.00093 0.00108 0.00102 0.00106 0.00000 0.00006 -0.00001 -0.00007 0.00002 0.00002 -0.00001 0.00002 -0.00005 0.00001 0.00000 0.00006 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00007 -0.00006 0.00003 -0.00001 0.00002 -0.00010 0.00012 -0.00005 0.00002 0.00000 0.00010 -0.00010 0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00009 -0.00003 -0.00007 0.00022 -0.00004 0.00010 -0.00005 -0.00012 0.00007 0.00022 -0.00021 -0.00055 -0.00070 -0.00067 -0.00062 -0.00077 -0.00074 -0.00064 -0.00079 -0.00075 0.00055 0.00048 0.00057 0.00050 0.00061 0.00053 0.00013 0.00012 0.00012 0.00010 0.00009 0.00009 0.00012 0.00011 0.00011 0.00017 0.00040 0.00026 0.00048 0.00032 0.00055 -0.00031 -0.00016 -0.00024 -0.00008 -0.00188 -0.00174 -0.00160 -0.00196 -0.00182 -0.00169 0.00016 -0.00007 0.00002 -0.00021 -0.00238 -0.00250 -0.00212 -0.00221 -0.00232 -0.00195 2.38823 2.93645 2.89875 2.92994 2.09908 2.90779 2.08756 2.08981 2.59901 2.84309 2.81163 2.84937 2.08808 2.08982 2.08884 2.09397 2.09323 2.08348 2.09017 2.08964 2.08567 1.81617 1.98042 1.92209 1.97488 1.89147 1.87726 1.84237 1.97662 1.95794 1.91605 1.90699 1.86363 1.96550 2.11301 2.20464 1.91175 2.25410 2.11731 2.19667 2.19795 1.88856 1.92671 1.93207 1.95049 1.88537 1.87931 1.88770 1.93799 1.93661 1.95537 1.85559 1.88173 1.89271 1.95218 1.95468 1.90367 1.87564 1.88440 1.89103 -0.02535 -2.12208 2.04992 -2.17923 2.00723 -0.10396 1.99865 -0.09807 -2.20927 0.01626 -3.13460 2.17374 -0.97712 -2.02912 1.10320 -1.06646 1.02027 3.12563 -3.13072 -1.04399 1.06137 1.06397 -3.13248 -1.02712 -3.11510 0.02682 -0.97904 2.16288 1.05925 -2.08202 0.00050 3.13415 -3.13124 0.00242 1.16747 -0.89228 -3.01055 -1.98475 2.23869 0.12042 3.12436 -0.01756 -0.01003 3.13123 1.13887 -0.96797 -3.06106 -2.01147 2.16487 0.07178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.004657 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.062296e-08 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 2 2 2 2 3 3 3 4 4 5 5 7 7 7 8 8 8 9 9 9 6 3 4 7 10 6 11 12 5 8 6 9 13 14 15 16 17 18 19 20 21 1.2638 1.5539 1.534 1.5505 1.1108 1.5387 1.1047 1.1059 1.3754 1.5045 1.4878 1.5078 1.105 1.1059 1.1054 1.1081 1.1077 1.1025 1.1061 1.1058 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 3 4 4 7 2 2 2 6 6 11 2 2 5 4 4 6 1 1 3 2 2 2 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 7 10 7 10 10 6 11 12 11 12 12 5 8 8 6 9 9 3 5 5 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 104.0593 113.4702 110.1289 113.1483 108.3768 107.5575 105.5609 113.2509 112.1872 109.7749 109.2649 106.7767 112.6149 121.0606 126.3221 109.5332 129.1512 121.3141 125.8578 125.9339 108.2083 110.393 110.6985 111.7547 108.0246 107.6759 108.1579 111.0381 110.9647 112.0362 106.3218 107.8022 108.4468 111.8458 111.998 109.0791 107.4623 107.9558 108.36 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 10 10 10 3 3 7 7 10 10 3 3 3 4 4 4 10 10 10 2 2 11 11 12 12 2 2 8 8 2 2 2 5 5 5 4 4 9 9 4 4 4 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 6 11 12 6 11 12 6 11 12 5 8 5 8 5 8 13 14 15 13 14 15 13 14 15 1 5 1 5 1 5 6 9 6 9 16 17 18 16 17 18 1 3 1 3 19 20 21 19 20 -1.4211 -121.546 117.4897 -124.8249 115.0501 -5.9142 114.5508 -5.5742 -126.5385 0.9 -179.6269 124.5134 -56.0135 -116.2948 63.1782 -61.111 58.4506 179.0789 -179.383 -59.8214 60.8068 60.9543 -179.4841 -58.8559 -178.4922 1.5137 -56.1093 123.8967 60.6718 -119.3223 0.0464 179.5828 -179.3934 0.143 66.9986 -51.0242 -172.3999 -113.6051 128.3721 6.9964 179.0034 -1.0026 -0.5758 179.4183 65.3888 -55.3174 -175.264 -115.1226 124.1712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.08500000000001 AuxInfo=1/0/N:7,8,9,3,2,4,5,6,1/CRV:6.3,7.3,8.3,9.1/rA:21O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s4;s5;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.559840 0.000000 2.410893 1.530871 0.000000 3.414826 1.511710 2.403517 0.000000 2.380899 2.402126 2.465416 1.340507 0.000000 1.222668 2.371895 1.498959 2.247012 1.475243 0.000000 4.550090 1.527179 2.526449 2.530919 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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 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 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 1.13244 0.85924 0.97320 0.83101 1.10742 1.31673 0.98033 0.22820 0.40892 0.34695 1.17425 0.81410 0.72535 0.56734 0.88898 0.86113 0.90371 0.05888 0.02848 0.14882 1.17418 0.81413 0.72733 0.61483 0.87660 0.90937 0.93434 0.08724 0.15534 0.26309 1.17446 0.81382 0.75935 0.40765 0.93413 0.89954 0.72508 -0.08533 -0.10283 0.16875 1.17434 0.81386 0.75371 0.37845 0.93036 0.90232 0.78401 -0.05084 0.00220 0.21679 1.17459 0.81375 0.79570 0.33369 0.87994 0.92399 0.69355 0.08637 0.13108 0.17086 1.17423 0.81430 0.72685 0.68936 0.90352 0.92517 0.89358 0.19705 0.24157 0.18043 1.17414 0.81428 0.72467 0.71368 0.92525 0.90672 0.92824 0.23425 0.18018 0.22397 1.17413 0.81431 0.72585 0.68981 0.91809 0.90397 0.93869 0.18609 0.18674 0.23234 0.51977 0.24302 0.51229 0.23127 0.51225 0.23497 0.51468 0.25631 0.51333 0.25645 0.51670 0.25928 0.51131 0.24651 0.51155 0.25389 0.51435 0.25213 0.50941 0.23790 0.51492 0.26999 0.50976 0.24125 -3.8054 1.7079 -0.4758 4.1981 -61.5866 -52.8174 -53.4925 5.4594 -0.1188 0.7872 -5.6211 3.1481 2.4730 5.4594 -0.1188 0.7872 -9.1480 -4.1474 -3.8450 -1.5566 13.8111 -3.3905 5.6115 -4.8089 -1.3713 1.1599 -901.9150 -652.5328 -126.8569 14.3050 1.0360 -3.7645 0.0163 8.4457 3.1910 -265.3731 -156.7488 -130.7149 2.4652 -0.2139 -7.1473 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:7,8,9,3,2,4,5,6,1/CRV:6.3,7.3,8.3,9.1/rA:21O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s4;s5;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.690944 0.000000 2.498618 1.553875 0.000000 3.551384 1.533959 2.434261 0.000000 2.453126 2.422229 2.451960 1.375361 0.000000 1.263796 2.462727 1.538725 2.339594 1.487848 0.000000 4.806509 1.550493 2.595697 2.574297 3.582878 3.647710 0.000000 4.963699 2.645367 3.878369 1.504496 2.570298 3.804525 3.188107 0.000000 3.024788 3.897893 3.890563 2.604542 1.507786 2.611319 4.963741 3.218767 0.000000 4.345103 1.110773 2.199157 2.158979 3.119535 3.176012 2.162619 2.936628 4.522711 0.000000 2.824807 2.233860 1.104695 3.225920 3.220085 2.176743 3.327797 4.610772 4.583666 2.374491 0.000000 2.842819 2.221555 1.105868 3.188148 3.184696 2.171054 2.622411 4.569756 4.545770 2.991316 1.774411 0.000000 5.259214 2.195212 2.864049 3.525307 4.439082 4.202483 1.104965 4.216456 5.887544 2.506956 3.328662 2.674485 0.000000 4.682003 2.199792 2.848420 2.840156 3.587943 3.636860 1.105877 3.492649 4.836858 3.092726 3.777238 2.571514 1.788888 0.000000 5.694982 2.212754 3.558535 2.863701 4.098109 4.477416 1.105363 2.920813 5.351911 2.513783 4.238543 3.713367 1.784511 1.790721 0.000000 5.559607 2.998391 4.308693 2.165250 3.255332 4.389827 2.976305 1.108085 3.905602 3.433086 5.155546 4.777782 4.034410 3.100131 2.487923 0.000000 5.605757 2.887032 4.261865 2.164018 3.330865 4.417662 3.449039 1.107677 4.053149 2.749271 4.791592 5.045507 4.327046 4.036207 2.999494 1.773324 0.000000 5.181175 3.574262 4.596811 2.173439 2.737262 4.172183 4.224603 1.102546 2.823702 3.881265 5.325122 5.322856 5.274935 4.392964 3.989763 1.786195 1.793162 0.000000 3.740499 4.366228 4.499729 3.008486 2.176696 3.320873 5.146463 3.328277 1.106084 5.115806 5.343244 4.982683 6.144640 4.831685 5.441939 3.745518 4.315662 2.812257 0.000000 3.826966 4.341703 4.536259 2.954706 2.178353 3.375700 5.500762 3.207807 1.105784 4.742268 5.094550 5.340422 6.440826 5.537789 5.738933 4.056677 3.845805 2.572874 1.783319 0.000000 2.567105 4.527149 4.143102 3.454498 2.139959 2.653011 5.654424 4.273801 1.103675 5.163353 4.720215 4.721606 6.481777 5.471842 6.187055 4.955542 5.069609 3.921261 1.787232 1.791561 0.000000 2.1132772 1.5098082 0.9445329 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= 113 113 113 113 113 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 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 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= 3081 NPrTT= 15450 LenC2= 3015 LenP2D= 10985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.34D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.496682512878 -386.584711370921 -0.088028858043 -386.661905601415 -0.077194230495 -386.164134851927 0.497770749489 -386.697245255719 -0.533110403792 -386.744253458448 -0.047008202729 -386.745404238576 -0.001150780128 -386.745490359275 -0.000086120699 -386.745501168308 -0.000010809033 -386.745624350456 -0.000123182148 -386.745624287052 0.000000063404 -386.745624481010 -0.000000193958 -386.745624526921 -0.000000045911 -386.745624537077 -0.000000010156 -386.745624537867 -0.000000000790 -386.745624537884 -0.000000000017 -386.745624537888 -0.000000000004 -386.745624538 17 3.854269371427e+02 -1.805003859769e+03 5.804924791108e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22528123. IVT= 59176 IEndB= 59176 NGot= 4160749568 MDV= 4139203103 LenX= 4139203103 LenY= 4139189666 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49716101e+00 6.71933762e-01 -1.87183466e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.062170628 -0.022957831 0.009013669 -0.002211248 -0.007732102 -0.000229498 -0.008863844 0.004226814 -0.002719356 -0.032120872 0.020525685 -0.006393200 0.008878615 -0.014095151 0.000473450 -0.010981250 0.014122085 -0.002171102 -0.008929362 0.001751408 0.001150741 0.003250093 0.001647458 -0.000092371 -0.000865696 0.005432126 0.001146646 -0.006172640 0.002337722 -0.005755427 0.002348457 -0.006628211 -0.003312414 0.000097709 -0.006450632 0.001247343 -0.002412463 -0.005614963 -0.000767209 0.003761325 0.000266054 0.005298271 -0.006373759 0.003744397 0.001427896 -0.007584828 0.000990168 0.004573469 -0.007068811 -0.000082721 -0.004984121 0.003839037 0.005064319 0.001055550 0.005998752 -0.002075049 0.003879393 -0.003687207 0.006355243 0.000040307 0.006927364 -0.000826820 -0.002882039 0.062170628 0.010944789 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -386.756138575261 -386.756148750012 -0.000010174751 -386.756148723808 0.000000026204 -386.756148769640 -0.000000045833 -386.756148775079 -0.000000005439 -386.756148775445 -0.000000000366 -386.756148775568 -0.000000000123 -386.756148775576 -0.000000000009 -386.756148776 8 3.847454358339e+02 -1.787527021303e+03 5.721728030407e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22526710. IVT= 59176 IEndB= 59176 NGot= 4160749568 MDV= 4139203103 LenX= 4139203103 LenY= 4139189666 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= 6555 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 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 -18.738210 -9.971452 -9.928677 -9.920149 -9.910554 -9.905647 -9.899277 -9.896704 -9.888953 -0.931111 -0.784899 -0.700525 -0.678491 -0.643887 -0.599151 -0.560057 -0.496690 -0.452019 -0.427980 -0.409981 -0.389526 -0.384261 -0.369739 -0.364596 -0.357252 -0.349640 -0.334203 -0.326226 -0.320068 -0.307478 -0.299001 -0.292926 -0.219319 -0.188166 -0.075802 0.020132 0.075621 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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 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 1.13253 0.85916 0.97675 0.85608 1.08160 1.30315 0.98280 0.24106 0.42232 0.36092 1.17432 0.81413 0.72396 0.58651 0.87627 0.85029 0.89567 0.05634 0.04027 0.14449 1.17426 0.81416 0.72495 0.64536 0.85556 0.89994 0.92878 0.09014 0.15995 0.25336 1.17452 0.81388 0.76013 0.43709 0.92518 0.88981 0.71071 -0.09505 -0.10553 0.17354 1.17442 0.81392 0.75259 0.42286 0.91411 0.88967 0.77516 -0.10364 -0.00263 0.23937 1.17468 0.81382 0.79334 0.36095 0.86822 0.90993 0.67314 0.07884 0.14462 0.18241 1.17426 0.81433 0.72536 0.70142 0.89260 0.91882 0.88970 0.19198 0.23555 0.18860 1.17417 0.81431 0.72230 0.73525 0.92057 0.89926 0.92146 0.23865 0.18046 0.22613 1.17417 0.81433 0.72181 0.71417 0.92044 0.89883 0.92026 0.23096 0.20002 0.20516 0.51315 0.25505 0.50813 0.24381 0.50700 0.24656 0.51066 0.26306 0.50954 0.26435 0.51224 0.26623 0.50531 0.25205 0.50630 0.25977 0.51004 0.24414 0.50712 0.26362 0.50755 0.26743 0.50503 0.22138 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 C C C C C C C C H H H H H H H H H H H H -0.216372 -0.162257 -0.546453 0.315717 0.124158 0.000053 -0.732619 -0.832552 -0.800150 0.231797 0.248058 0.246441 0.226274 0.226113 0.221532 0.242631 0.233936 0.245820 0.229257 0.225018 0.273599 0.00000 -1.67058252e+00 7.07225171e-01 -3.03353949e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2462 1.7976 -0.0077 4.6110 -62.2961 -52.5353 -54.1214 5.1840 0.9710 0.3818 -5.9785 3.7823 2.1962 5.1840 0.9710 0.3818 -17.5282 -3.6812 1.7113 -3.3163 14.8449 1.5960 3.0135 -4.0559 0.6057 -0.5921 -960.9707 -671.5543 -123.4094 15.2602 31.5323 -3.6118 -14.4535 27.3819 -8.8071 -278.7009 -170.0221 -129.5225 -5.5234 9.4317 -7.7007 0 -386.7561488 5.178E-9 1.315E-5 -4.4448597,2.8120366,1.6328232,3.8541757,0.7219392,0.2838701 C01 [X(C8H12O1)] -1.6705825 0.7072252 -0.0030335 @ 0.000003212 0.000007533 0.000000610 -0.000011459 0.000004941 0.000006262 0.000015892 -0.000006514 -0.000001598 0.000011412 -0.000018974 -0.000007038 -0.000040774 -0.000011586 -0.000015628 0.000006541 -0.000004455 -0.000006198 0.000010310 -0.000000472 -0.000017590 0.000029397 0.000034198 0.000029272 -0.000002200 0.000041123 0.000028663 0.000001378 0.000006997 -0.000007328 -0.000002068 0.000005338 -0.000007891 0.000000896 -0.000003646 -0.000004480 0.000004521 -0.000006955 -0.000007661 0.000002906 -0.000007851 0.000001368 0.000001236 -0.000000778 -0.000001867 -0.000017514 -0.000018424 0.000004365 -0.000008099 -0.000005876 0.000004079 0.000001879 -0.000011382 0.000001124 -0.000007308 0.000003883 0.000006254 0.000001760 0.000005790 0.000006285 -0.000001917 -0.000012890 -0.000011002 112.08500000000001 AuxInfo=1/0/N:7,8,9,3,2,4,5,6,1/CRV:6.3,7.3,8.3,9.1/rA:21O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s4;s5;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000034335 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:7,8,9,3,2,4,5,6,1/CRV:6.3,7.3,8.3,9.1/rA:21O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s4;s5;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7887.inp" -scrdir="/scratch/" chk=000034335-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000034335 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 12 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000266 0.000059 0.134226 0.037846 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.366003e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 443.8526362983 114 264 114 34 34 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 0 112.08500000000001 AuxInfo=1/0/N:7,8,9,3,2,4,5,6,1/CRV:6.3,7.3,8.3,9.1/rA:21O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s4;s5;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.690945 0.000000 2.498619 1.553875 0.000000 3.551384 1.533959 2.434261 0.000000 2.453125 2.422230 2.451960 1.375362 0.000000 1.263796 2.462727 1.538725 2.339594 1.487848 0.000000 4.806509 1.550493 2.595697 2.574297 3.582879 3.647710 0.000000 4.963699 2.645367 3.878369 1.504495 2.570298 3.804525 3.188107 0.000000 3.024788 3.897893 3.890563 2.604542 1.507786 2.611319 4.963740 3.218767 0.000000 4.345103 1.110773 2.199157 2.158979 3.119536 3.176012 2.162619 2.936629 4.522711 0.000000 2.824807 2.233861 1.104695 3.225920 3.220085 2.176743 3.327798 4.610772 4.583666 2.374491 0.000000 2.842820 2.221555 1.105868 3.188148 3.184696 2.171053 2.622411 4.569756 4.545770 2.991316 1.774411 0.000000 5.259214 2.195212 2.864049 3.525307 4.439082 4.202482 1.104965 4.216456 5.887544 2.506956 3.328663 2.674485 0.000000 4.682002 2.199792 2.848420 2.840155 3.587943 3.636860 1.105877 3.492649 4.836858 3.092726 3.777238 2.571514 1.788889 0.000000 5.694982 2.212754 3.558535 2.863701 4.098109 4.477416 1.105363 2.920813 5.351911 2.513784 4.238544 3.713368 1.784511 1.790721 0.000000 5.559607 2.998391 4.308693 2.165249 3.255332 4.389827 2.976305 1.108085 3.905602 3.433086 5.155546 4.777782 4.034410 3.100131 2.487923 0.000000 5.605757 2.887031 4.261865 2.164018 3.330866 4.417662 3.449039 1.107678 4.053149 2.749270 4.791592 5.045507 4.327046 4.036206 2.999494 1.773324 0.000000 5.181176 3.574262 4.596811 2.173439 2.737263 4.172184 4.224603 1.102546 2.823703 3.881265 5.325123 5.322856 5.274935 4.392964 3.989763 1.786195 1.793162 0.000000 3.740499 4.366229 4.499730 3.008487 2.176696 3.320874 5.146464 3.328277 1.106085 5.115806 5.343245 4.982684 6.144641 4.831685 5.441940 3.745519 4.315662 2.812258 0.000000 3.826966 4.341703 4.536258 2.954706 2.178353 3.375700 5.500762 3.207807 1.105784 4.742268 5.094550 5.340422 6.440826 5.537789 5.738933 4.056677 3.845805 2.572874 1.783319 0.000000 2.567105 4.527148 4.143102 3.454498 2.139958 2.653011 5.654423 4.273801 1.103674 5.163353 4.720215 4.721606 6.481776 5.471841 6.187055 4.955542 5.069609 3.921261 1.787232 1.791561 0.000000 C8H12O 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 0 112.08500000000001 AuxInfo=1/0/N:7,8,9,3,2,4,5,6,1/CRV:6.3,7.3,8.3,9.1/rA:21O1CCC3C3C3CCCHHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s4;s5;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1132775 1.5098082 0.9445330 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= 3081 NPrTT= 15450 LenC2= 3015 LenP2D= 10985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.34D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -386.519989126179 -386.523088287770 -0.003099161591 -386.652749060979 -0.129660773209 -386.270422277935 0.382326783044 -386.726890808463 -0.456468530528 -386.755322019296 -0.028431210833 -386.756089629869 -0.000767610573 -386.756117523354 -0.000027893485 -386.756123671473 -0.000006148119 -386.756098038767 0.000025632706 -386.756098034570 0.000000004197 -386.756098137730 -0.000000103160 -386.756098230046 -0.000000092316 -386.756098244817 -0.000000014770 -386.756098245187 -0.000000000370 -386.756098245218 -0.000000000031 -386.756098245229 -0.000000000010 -386.756098245 17 3.847456493265e+02 -1.787527403736e+03 5.721730198661e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22526902. IVT= 59368 IEndB= 59368 NGot= 4160749568 MDV= 4139202911 LenX= 4139202911 LenY= 4139189474 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= 6555 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= 4160749240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22526628. 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= 6555 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= 4.12D-15 1.52D-09 XBig12= 2.44D+02 1.30D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.12D-15 1.52D-09 XBig12= 1.15D+02 2.04D+00. 63 vectors produced by pass 2 Test12= 4.12D-15 1.52D-09 XBig12= 1.97D-01 5.28D-02. 63 vectors produced by pass 3 Test12= 4.12D-15 1.52D-09 XBig12= 5.93D-05 8.21D-04. 29 vectors produced by pass 4 Test12= 4.12D-15 1.52D-09 XBig12= 4.77D-09 7.55D-06. 3 vectors produced by pass 5 Test12= 4.12D-15 1.52D-09 XBig12= 2.14D-13 5.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 284 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.744 -5.616 92.555 3.656 0.620 60.705 224.820 -36.393 149.887 15.558 -1.415 100.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT393.500S Tue May 2 05:02:42 2017 -18.73821 -9.97145 -9.92867 -9.92014 -9.91055 -9.90565 -9.89927 -9.89670 -9.88895 -0.93111 -0.78489 -0.70052 -0.67849 -0.64389 -0.59915 -0.56006 -0.49669 -0.45201 -0.42797 -0.40998 -0.38952 -0.38426 -0.36974 -0.36459 -0.35725 -0.34964 -0.33420 -0.32622 -0.32007 -0.30748 -0.29900 -0.29292 -0.21932 -0.18816 -0.07580 0.02013 0.07562 0.08954 0.09586 0.11319 0.11689 0.12829 0.13443 0.13956 0.14727 0.14908 0.16047 0.16774 0.17564 0.18715 0.19278 0.19911 0.21664 0.22486 0.23676 0.25904 0.26589 0.26825 0.28497 0.29277 0.30327 0.31942 0.33637 0.34761 0.35806 0.37106 0.39083 0.41152 0.42555 0.44347 0.46229 0.47285 0.48093 0.49194 0.50397 0.52406 0.53502 0.55068 0.58178 0.62818 0.67893 0.76339 0.79820 0.84674 0.85097 0.88869 0.91645 0.92301 0.95478 1.00479 1.01737 1.02625 1.04682 1.07199 1.08517 1.11138 1.12635 1.13772 1.14119 1.16763 1.25091 1.28416 1.31380 1.44562 1.68668 22.35185 22.54211 22.56187 22.61217 22.63436 22.64115 22.68123 22.74916 41.56299 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 C C C C C C C C H H H H H H H H H H H H -0.216372 -0.162246 -0.546463 0.315603 0.124428 -0.000005 -0.732664 -0.832572 -0.800146 0.231819 0.248055 0.246427 0.226273 0.226114 0.221549 0.242611 0.233929 0.245817 0.229243 0.224997 0.273603 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 -0.216372 0.069573 -0.051981 0.315603 0.124428 -0.000005 -0.058727 -0.110215 -0.072303 0.00000 -1.60141435e+00 8.39862695e-01 -1.45625600e-01 1.10743872e+02 -5.61552910e+00 9.25547340e+01 3.65586908e+00 6.20235045e-01 6.07051492e+01 -20.3868 -16.7988 -9.4222 -0.0009 -0.0007 -0.0004 38.4765 54.9832 110.9365 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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