Gaussian 09 GINC-KIMIK2105 CBGUSER 000151445 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.07639999999998 1 1 AuxInfo=1/0/N:6,7,8,9,10,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,9.1/rA:21OO1NNCCCCC3C3HHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s5;s3;s1s2s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20612.inp" -scrdir="/scratch/" chk=000151445.chk nprocshared=8 mem=21GB #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 000151445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 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 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 4 10 10 4 5 9 21 6 7 8 11 12 13 14 15 16 17 18 19 10 20 1.4694 1.3605 1.2111 1.4446 1.4782 1.2634 1.0195 1.5287 1.5283 1.5285 1.0969 1.097 1.097 1.0965 1.0969 1.0962 1.097 1.0964 1.0963 1.4868 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 4 5 1 1 3 3 3 3 6 6 7 5 5 5 11 11 12 5 5 5 14 14 15 5 5 5 17 17 18 3 3 10 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 5 9 9 3 21 21 6 7 8 7 8 8 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 2 9 9 107.0541 121.4616 109.943 128.5468 105.74 100.9439 109.9982 107.9924 107.6076 107.7772 111.1031 111.0197 111.1672 112.4359 112.4462 110.1145 108.4584 106.5448 106.5023 112.347 111.676 110.6314 107.4059 107.0905 107.4373 111.7474 110.5314 112.5072 107.3845 107.5538 106.8478 110.4715 128.3765 121.1519 129.2309 106.7283 124.0384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 3 3 20 20 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 4 4 10 10 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 3 21 2 9 1 21 1 21 6 7 8 6 7 8 10 20 10 20 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 2 1 2 2.506 -112.1011 178.7601 -1.7917 179.9883 -71.8034 -2.3421 105.8662 177.192 -62.7923 57.1806 -0.0067 120.0091 -120.0181 1.2783 -178.8222 178.7365 -1.364 -61.3154 61.4499 -179.9562 -179.1068 -56.3414 62.2525 56.6342 179.3995 -62.0066 62.6877 -58.0716 -177.6891 -179.2877 59.9529 -59.6645 -55.1123 -175.8716 64.5109 56.57 176.1008 -64.5462 -61.5101 58.0207 177.3736 174.2672 -66.202 53.1509 0.3684 179.8525 -179.5396 -0.0554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 126 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= 3403 NPrTT= 17263 LenC2= 3285 LenP2D= 11904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.73D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00377 0.00383 0.00407 0.00922 0.01456 0.01801 0.02269 0.02753 0.03125 0.04346 0.05148 0.05170 0.05351 0.05852 0.05870 0.05893 0.05905 0.06956 0.09977 0.12474 0.14692 0.15381 0.15493 0.15862 0.15974 0.15998 0.16018 0.16024 0.16066 0.16079 0.16271 0.16711 0.17843 0.23785 0.25437 0.26193 0.29654 0.30140 0.30497 0.31944 0.33159 0.34016 0.34024 0.34034 0.34037 0.34068 0.34094 0.34101 0.34129 0.34344 0.34645 0.35694 0.43820 0.46517 0.74199 0.98347 RFO step: Lambda=-1.53931035D-08. 1 2 0.00016618 0.00000002 0.00000005 0.00000004 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 2.67407 2.92919 2.30079 2.61567 2.94934 2.51954 1.95042 2.91324 2.93101 2.92344 2.08589 2.08560 2.08386 2.08428 2.08484 2.08501 2.08746 2.08321 2.08960 2.76493 2.05163 1.84567 2.07911 1.93714 2.25763 1.90962 1.99274 2.07783 1.87273 1.85120 1.87734 1.95498 1.94788 1.95343 1.96326 1.96608 1.87845 1.91590 1.87562 1.85886 1.95421 1.94947 1.88546 1.90380 1.88649 1.88190 1.96271 1.88112 1.97207 1.86828 1.92593 1.84632 1.94324 2.15308 2.18683 2.11861 1.77866 2.38590 -0.12927 -2.50756 -3.06244 0.07411 -3.13352 -0.79782 0.14075 2.47645 2.83341 -1.35744 0.73544 -0.46859 1.62373 -2.56656 -0.08924 3.04319 -3.08082 0.05161 -1.01488 1.16173 -3.07764 -3.03967 -0.86306 1.18076 1.03762 -3.06895 -1.02513 1.06239 -1.07866 3.13767 3.10019 0.95913 -1.10772 -0.98012 -3.12118 1.09516 1.00803 3.06314 -1.18650 -1.04169 1.01342 3.04697 3.03475 -1.19332 0.84023 0.00660 -3.14127 -3.12562 0.00970 0.00001 -0.00005 0.00004 -0.00004 -0.00001 0.00005 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 0.00000 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 -0.00004 0.00003 -0.00010 0.00010 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00005 0.00007 0.00014 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00003 -0.00001 -0.00002 -0.00005 0.00015 -0.00010 0.00005 0.00003 -0.00008 0.00000 -0.00033 -0.00004 0.00002 0.00007 0.00037 -0.00001 0.00029 0.00017 0.00018 0.00019 0.00026 0.00027 0.00028 0.00003 -0.00005 -0.00006 -0.00013 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00006 0.00014 0.00014 0.00015 0.00014 0.00014 0.00015 0.00015 0.00014 0.00015 0.00004 0.00006 0.00003 0.00006 0.00008 0.00005 0.00004 0.00006 0.00003 -0.00003 0.00004 0.00005 0.00011 0.00004 -0.00022 0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00011 0.00001 -0.00003 0.00003 0.00004 0.00005 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00006 0.00009 0.00000 0.00004 -0.00004 0.00007 0.00005 0.00002 -0.00002 -0.00002 0.00000 -0.00009 -0.00008 -0.00015 -0.00016 -0.00011 -0.00006 -0.00007 -0.00002 0.00008 -0.00005 -0.00001 -0.00014 -0.00006 -0.00009 -0.00007 -0.00003 -0.00006 -0.00003 -0.00015 -0.00018 -0.00015 0.00014 0.00012 0.00015 0.00003 0.00002 0.00004 0.00015 0.00013 0.00015 0.00015 0.00015 0.00013 0.00028 0.00028 0.00027 0.00017 0.00017 0.00016 -0.00003 -0.00008 0.00010 0.00005 0.00005 -0.00026 0.00006 -0.00012 0.00009 0.00006 -0.00001 0.00001 0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00008 0.00017 -0.00011 0.00001 -0.00004 0.00004 0.00002 0.00006 -0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00005 0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00007 0.00001 0.00005 0.00001 0.00000 -0.00007 0.00009 -0.00002 0.00005 0.00007 -0.00012 0.00006 -0.00029 -0.00002 -0.00001 0.00005 0.00037 -0.00011 0.00021 0.00002 0.00002 0.00007 0.00020 0.00020 0.00026 0.00010 -0.00010 -0.00007 -0.00027 -0.00009 -0.00013 -0.00010 -0.00006 -0.00009 -0.00007 -0.00020 -0.00023 -0.00021 0.00028 0.00026 0.00029 0.00018 0.00016 0.00019 0.00029 0.00027 0.00030 0.00019 0.00021 0.00017 0.00034 0.00036 0.00031 0.00021 0.00023 0.00019 -0.00006 -0.00004 0.00015 0.00017 2.67412 2.92893 2.30085 2.61556 2.94942 2.51960 1.95040 2.91325 2.93104 2.92346 2.08589 2.08561 2.08386 2.08427 2.08484 2.08501 2.08745 2.08322 2.08961 2.76496 2.05163 1.84567 2.07909 1.93714 2.25767 1.90964 1.99282 2.07800 1.87261 1.85121 1.87730 1.95502 1.94790 1.95349 1.96325 1.96605 1.87843 1.91590 1.87565 1.85890 1.95422 1.94948 1.88542 1.90381 1.88651 1.88189 1.96272 1.88105 1.97208 1.86832 1.92594 1.84631 1.94317 2.15316 2.18681 2.11866 1.77872 2.38578 -0.12921 -2.50785 -3.06246 0.07410 -3.13347 -0.79745 0.14065 2.47667 2.83343 -1.35743 0.73552 -0.46839 1.62393 -2.56631 -0.08914 3.04309 -3.08089 0.05134 -1.01498 1.16161 -3.07774 -3.03973 -0.86315 1.18069 1.03742 -3.06918 -1.02534 1.06268 -1.07840 3.13797 3.10036 0.95929 -1.10753 -0.97983 -3.12091 1.09546 1.00822 3.06335 -1.18633 -1.04135 1.01377 3.04728 3.03497 -1.19309 0.84042 0.00654 -3.14131 -3.12547 0.00986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.000641 0.000166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.000569e-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 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 4 10 10 4 5 9 21 6 7 8 11 12 13 14 15 16 17 18 19 10 20 1.4151 1.5501 1.2175 1.3842 1.5607 1.3333 1.0321 1.5416 1.551 1.547 1.1038 1.1037 1.1027 1.103 1.1033 1.1033 1.1046 1.1024 1.1058 1.4631 1.0857 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 1 1 3 3 3 3 6 6 7 5 5 5 11 11 12 5 5 5 14 14 15 5 5 5 17 17 18 3 3 10 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 5 9 9 3 21 21 6 7 8 7 8 8 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 2 9 9 105.7492 119.1241 110.99 129.3528 109.4132 114.1755 119.0509 107.2993 106.0661 107.5638 112.0119 111.6051 111.9233 112.4867 112.6482 107.6275 109.7728 107.4651 106.5046 111.9682 111.6964 108.0287 109.0798 108.0877 107.8251 112.455 107.7802 112.9912 107.0443 110.3476 105.7862 111.3396 123.3621 125.296 121.3877 101.9095 136.702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 4 4 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 3 3 20 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 4 4 10 10 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 3 21 2 9 1 21 1 21 6 7 8 6 7 8 10 20 10 20 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 2 1 -7.4069 -143.6727 -175.465 4.246 -179.5373 -45.7115 8.0645 141.8904 162.3427 -77.7759 42.1379 -26.8484 93.033 -147.0532 -5.1132 174.362 -176.5181 2.957 -58.1486 66.5624 -176.3357 -174.1605 -49.4495 67.6524 59.4512 -175.8378 -58.7359 60.8707 -61.8025 179.7755 177.6276 54.9544 -63.4676 -56.157 -178.8302 62.7478 57.7558 175.5051 -67.9813 -59.6846 58.0646 174.5783 173.8786 -68.3721 48.1416 0.3782 -179.9816 -179.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.07639999999998 AuxInfo=1/0/N:6,7,8,9,10,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,9.1/rA:21OO1NNCCCCC3C3HHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s5;s3;s1s2s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324225 0.000000 2.323284 3.402647 0.000000 1.469415 3.468316 1.444580 0.000000 3.740735 4.805607 1.478158 2.549651 0.000000 4.711328 5.110032 2.432698 3.811140 1.528743 0.000000 4.311445 5.626080 2.426367 3.042826 1.528271 2.520922 0.000000 4.291603 5.614257 2.429206 2.996058 1.528535 2.519880 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-0.58410 -0.49022 0.54107 -2.39674 0.39582 1.02950 -0.11809 -0.01810 0.01205 -0.01645 -0.05741 -0.00064 -0.08947 -0.10657 0.08042 -0.03200 -0.00017 -0.00005 -0.00022 0.00021 -0.00017 -0.00026 -0.00008 -0.00007 -0.00014 0.00006 0.03913 -0.02020 -0.00604 0.12933 -0.00004 -0.08141 -0.01191 -0.02121 -0.02643 -0.14605 0.15724 -0.00052 -0.12476 0.01980 -0.01744 -0.01342 0.02407 -0.01537 0.03684 -0.01344 0.00973 0.00605 0.00140 0.00458 0.02121 -0.00838 0.09522 -0.02457 0.09028 -0.01615 -0.02350 -0.07779 0.13516 0.01736 0.05384 -0.04885 -0.00674 0.02172 -0.01013 -0.01826 0.02561 -0.05882 -0.02620 0.03368 0.07141 -0.01861 0.01838 0.05123 -0.01900 -0.05088 0.08555 -0.02260 -0.00275 0.01693 0.00687 -0.07216 -0.01639 0.02810 0.01801 -0.01980 -0.15823 -0.04273 -0.09759 0.01508 -0.00192 0.11052 -0.04778 0.08230 -0.05473 -0.03935 0.21478 0.03171 0.11274 -0.06770 -0.05470 -0.16118 0.10271 -0.15067 0.18863 -0.01768 -0.08845 0.03572 1.01683 -0.03304 0.14249 -0.34967 -0.08599 -0.19813 0.02678 0.11450 0.02979 0.06900 -0.05543 -0.07940 0.18316 -0.38500 0.13192 0.27515 0.52657 0.41983 0.33746 0.30578 0.01335 0.00377 0.00098 0.00280 0.00338 -0.00587 -0.01080 0.02515 0.01572 0.00074 -0.00006 0.00028 0.00027 0.00268 0.00036 0.00060 -0.00013 0.00009 0.00041 0.00050 -0.02538 0.00757 -0.01095 -0.00138 0.00733 -0.02765 -0.01118 -0.01760 -0.02305 -0.07387 0.08206 0.01309 -0.08496 0.02761 -0.02077 -0.02307 0.01928 -0.03070 0.04822 0.00116 -0.00561 -0.00569 -0.01704 -0.00937 0.00882 0.00411 0.09128 -0.00251 0.13033 -0.08886 -0.12830 -0.39324 1.46056 0.24740 0.18679 -0.39657 0.00715 0.17581 -0.20981 -0.16287 0.30978 -0.11124 -0.14727 0.05783 0.47681 -0.05132 0.18414 0.47794 -0.15436 -0.17388 0.31093 -0.07420 -0.20119 -0.02287 0.02322 -0.22917 0.02489 0.33302 0.13127 -0.00494 -0.45495 -0.14416 -0.23820 0.06083 -0.20443 0.28161 -0.13751 -0.00233 -0.15848 0.05438 0.87158 -0.35349 -0.59178 -1.22583 0.05083 0.70643 0.04028 0.06696 -0.50854 0.10926 -0.01019 0.61258 -1.72333 0.30932 -0.33524 1.03453 -0.12362 0.52113 0.00391 -0.25772 -0.02630 -0.13520 0.14318 0.34218 0.35120 0.62274 0.22245 -0.06342 0.25917 0.03072 -0.14541 0.23062 -0.02323 -0.00837 -0.00372 0.00430 -0.02318 -0.01392 -0.11427 0.07549 0.00753 -0.02645 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13265 0.85883 0.99004 0.89377 0.91942 1.12780 1.30182 0.20172 0.22726 0.43890 1.13260 0.85900 0.99287 0.84869 1.15826 1.21280 0.98696 0.22605 0.35211 0.32037 1.15944 0.83064 0.87361 0.63590 1.06483 0.94688 1.01864 0.05707 0.01187 0.36839 1.15996 0.83006 0.91226 0.84417 0.74662 0.93447 1.16638 0.08373 0.13660 0.29504 1.17445 0.81394 0.75324 0.43562 0.67252 0.93919 0.93420 0.01630 0.02285 0.03078 1.17416 0.81427 0.72271 0.73142 0.95905 0.84110 0.94638 0.26312 0.08666 0.17367 1.17417 0.81430 0.72562 0.70498 0.94142 0.93663 0.86242 0.19060 0.17911 0.10613 1.17417 0.81430 0.72387 0.71568 0.94834 0.92478 0.86972 0.24480 0.16203 0.10880 1.17437 0.81411 0.79200 0.50550 0.89464 0.99809 0.71161 0.02340 0.14542 0.12523 1.17440 0.81406 0.81058 0.17849 0.92591 0.81030 0.81071 0.07418 0.04528 0.14957 0.51071 0.24552 0.51007 0.24057 0.50396 0.20461 0.50876 0.23528 0.50893 0.24679 0.50486 0.22942 0.50952 0.24785 0.50363 0.20981 0.51164 0.25094 0.48971 0.14451 0.48765 0.13145 -5.5732 0.5930 1.6557 5.8441 -51.6880 -49.9587 -52.5334 -1.7232 0.4883 -3.5380 -0.2946 1.4347 -1.1400 -1.7232 0.4883 -3.5380 -39.6135 2.9765 -0.6207 1.3338 -4.7521 -0.4220 6.0011 -3.1437 5.9918 -1.3486 -1282.6270 -352.3148 -208.9917 -33.1352 -3.5137 0.8163 -10.1428 1.3288 -0.4577 -281.1433 -234.3861 -94.7555 0.8147 2.4403 3.6766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:6,7,8,9,10,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,9.1/rA:21OO1NNCCCCC3C3HHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s5;s3;s1s2s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418863 0.000000 2.284797 3.513863 0.000000 1.415056 3.514727 1.384154 0.000000 3.756672 5.019290 1.560722 2.540583 0.000000 4.746494 5.414728 2.498677 3.777766 1.541621 0.000000 4.364934 5.624553 2.486236 3.164686 1.551023 2.564102 0.000000 4.213093 5.921616 2.507254 2.879091 1.547015 2.554631 2.567230 0.000000 2.340834 2.493218 1.333285 2.239563 2.617720 2.954205 3.389153 3.747578 0.000000 1.550060 1.217526 2.310448 2.365540 3.840592 4.380998 4.501044 4.717636 1.463136 0.000000 4.768718 5.294040 2.747961 3.964642 2.212834 1.103805 3.536011 2.834774 3.024799 4.336632 0.000000 4.970570 5.215248 2.821146 4.187390 2.214720 1.103654 2.773580 3.530011 2.857291 4.314102 1.805731 0.000000 5.721507 6.512268 3.453212 4.626288 2.149937 1.102732 2.838889 2.753761 4.039731 5.461924 1.779052 1.767928 0.000000 4.122824 5.699176 2.746035 2.915206 2.214066 3.531175 1.102951 2.815788 3.758697 4.580173 4.395305 3.802532 3.843525 0.000000 4.526449 5.348830 2.750124 3.576023 2.210889 2.801015 1.103251 3.533537 3.235610 4.353845 3.805723 2.556935 3.197024 1.796995 0.000000 5.413902 6.686861 3.449635 4.146141 2.163865 2.811794 1.103341 2.807639 4.368300 5.559467 3.843147 3.092701 2.639681 1.785920 1.783189 0.000000 4.209249 5.831138 2.754728 3.073776 2.217865 2.837893 3.539219 1.104635 3.833533 4.688724 2.671813 3.876352 3.137350 3.817328 4.397593 3.841883 0.000000 5.299465 6.929184 3.460424 3.947503 2.156400 2.751975 2.850255 1.102387 4.637666 5.729131 3.127360 3.754241 2.490662 3.226010 3.847852 2.645304 1.774638 0.000000 4.078540 6.109512 2.848946 2.707153 2.225378 3.532775 2.774028 1.105771 4.177285 4.905851 3.880668 4.403960 3.750896 2.571512 3.810165 3.074538 1.814497 1.761033 0.000000 3.403342 2.977001 2.132698 3.272727 2.935847 2.723288 3.644119 4.242633 1.085676 2.270488 2.785998 2.286763 3.787404 4.255346 3.275883 4.492447 4.338124 4.966475 4.856151 0.000000 2.064920 4.337443 2.090113 1.032117 2.819699 4.122892 3.558097 2.567602 3.116810 3.236727 4.219458 4.746925 4.832061 3.213725 4.208180 4.380429 2.628791 3.633964 2.167492 4.110985 0.000000 2.6529584 0.8394394 0.7472260 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= 121 121 121 121 121 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17263 LenC2= 3272 LenP2D= 11816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.94D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -493.867140242622 -492.373113123781 1.494027118841 -493.519246157015 -1.146133033234 -494.183753467206 -0.664507310190 -494.184152518360 -0.000399051154 -494.181392317965 0.002760200395 -494.195163133008 -0.013770815043 -494.196537391656 -0.001374258648 -494.196578145572 -0.000040753916 -494.196588777323 -0.000010631750 -494.196608542558 -0.000019765235 -494.196608491556 0.000000051002 -494.196608610271 -0.000000118715 -494.196608691954 -0.000000081683 -494.196608734252 -0.000000042297 -494.196608735620 -0.000000001368 -494.196608735732 -0.000000000112 -494.196608735761 -0.000000000029 -494.196608735753 0.000000000007 -494.196608736 19 4.927839809291e+02 -2.277788469441e+03 7.214128678038e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29211078. IVT= 64952 IEndB= 64952 NGot= 2818572288 MDV= 2790356081 LenX= 2790356081 LenY= 2790340756 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.19267071e+00 2.33307754e-01 6.51418726e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005388863 -0.043268991 -0.001380709 0.037743978 0.006112037 -0.001077495 -0.016155468 -0.025074976 0.015190712 -0.002028544 -0.014443958 -0.017305474 -0.024682255 -0.000081329 -0.001976612 0.000710800 0.007254333 0.000247796 -0.001456397 -0.007465924 -0.012443973 0.000639821 -0.006373055 0.011140564 0.041274054 0.049403711 -0.005706320 -0.009520293 0.053580231 0.001065327 0.001159868 0.002293113 0.005558846 0.000888832 0.002037965 -0.005244841 -0.002910165 -0.003220078 -0.000174941 0.001490280 -0.004372780 0.001099879 0.001313362 0.002954052 -0.003843164 -0.003571014 0.002589917 0.002642807 0.000921001 0.003978293 0.005194694 -0.002735735 0.001330379 -0.001966895 -0.001180096 -0.006612326 -0.001831864 -0.003136320 -0.005637260 -0.003771704 -0.013376846 -0.014983352 0.014583369 0.053580231 0.014972399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -494.222442669206 -494.222453002022 -0.000010332816 -494.222452546964 0.000000455058 -494.222453117679 -0.000000570715 -494.222453117626 0.000000000053 -494.222453147823 -0.000000030197 -494.222453151064 -0.000000003241 -494.222453151126 -0.000000000062 -494.222453151136 -0.000000000010 -494.222453151142 -0.000000000006 -494.222453151 10 4.920446715942e+02 -2.257054036289e+03 7.117608214518e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29209038. IVT= 64952 IEndB= 64952 NGot= 2818572288 MDV= 2790356081 LenX= 2790356081 LenY= 2790340756 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= 7503 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 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 -19.048299 -18.969763 -14.348452 -14.335040 -10.230936 -10.185245 -10.171799 -10.075075 -10.069127 -10.064683 -1.285830 -1.179645 -1.134519 -0.994211 -0.948931 -0.830747 -0.820245 -0.807026 -0.791071 -0.758449 -0.704544 -0.664881 -0.646105 -0.619527 -0.583759 -0.579494 -0.570608 -0.565324 -0.552554 -0.530048 -0.525093 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PT1068.700S Sat Sep 2 17:46:56 2017 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 N N C C C C C C H H H H H H H H H H H -0.092203 -0.089701 0.032744 -0.109304 0.206911 -0.712539 -0.635379 -0.686496 -0.184370 0.206531 0.243763 0.249363 0.291430 0.255958 0.244280 0.265713 0.242630 0.286560 0.237424 0.365785 0.380898 1.00000 -10.18524 -10.17180 -10.07507 -10.06913 -10.06468 -1.28583 -1.17965 -1.13452 -0.99421 -0.94893 -0.83075 -0.82024 -0.80703 -0.79107 -0.75845 -0.70454 -0.66488 -0.64610 -0.61953 -0.58376 -0.57949 -0.57061 -0.56532 -0.55255 -0.53005 -0.52509 -0.51865 -0.50701 -0.50560 -0.48933 -0.48449 -0.44108 -0.42053 -0.32385 -0.20577 -0.19580 -0.15906 -0.13588 -0.12728 -0.09936 -0.07674 -0.06540 -0.05340 -0.04397 -0.03721 -0.02207 -0.01432 0.00058 0.00568 0.01616 0.02422 0.03266 0.03509 0.06725 0.08042 0.08832 0.09830 0.11181 0.12293 0.12578 0.14715 0.15153 0.16541 0.17138 0.18392 0.20029 0.22300 0.23360 0.23889 0.24586 0.26609 0.27569 0.29301 0.32153 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13281 0.85872 0.99575 0.93266 0.86880 1.14626 1.26880 0.16857 0.32338 0.43117 1.13265 0.85894 0.99901 0.84619 1.09642 1.20039 1.04552 0.18353 0.36562 0.33201 1.15953 0.83066 0.87138 0.68447 1.04891 0.91323 1.02323 0.10523 0.02207 0.32472 1.15952 0.83078 0.87571 0.74733 0.82833 0.97210 1.16086 0.07876 0.13929 0.32127 1.17462 0.81387 0.75453 0.47971 0.62146 0.93389 0.92451 0.04007 0.02283 0.01961 1.17419 0.81430 0.72314 0.72892 0.94907 0.83627 0.94624 0.23130 0.08448 0.18947 1.17422 0.81431 0.72620 0.70840 0.94151 0.93390 0.84458 0.19118 0.18312 0.09642 1.17419 0.81432 0.72100 0.73577 0.94029 0.91081 0.88039 0.24576 0.15613 0.12753 1.17432 0.81431 0.77836 0.47036 0.85131 0.94720 0.80841 0.00966 0.12291 0.17007 1.17461 0.81402 0.80664 0.26413 0.91716 0.75793 0.78835 0.05970 0.08276 0.15057 0.50541 0.24418 0.50844 0.25661 0.50221 0.22131 0.50634 0.24610 0.50666 0.24970 0.50237 0.23419 0.50469 0.24211 0.50139 0.21537 0.50833 0.26265 0.49400 0.16201 0.46793 0.12817 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 N N C C C C C C H H H H H H H H H H H -0.126917 -0.060267 0.016565 -0.113951 0.214909 -0.677384 -0.613847 -0.706183 -0.146894 0.184136 0.250413 0.234950 0.276481 0.247561 0.243646 0.263436 0.253200 0.283240 0.229016 0.343987 0.403903 1.00000 -2.35161993e+00 1.45541531e-01 5.08145134e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9772 0.3699 1.2916 6.1264 -51.3672 -48.6613 -51.9643 0.2566 -0.3335 -4.1161 -0.7029 2.0030 -1.3001 0.2566 -0.3335 -4.1161 -46.1091 -2.2615 -2.8275 -0.0952 -1.5002 1.4913 2.4533 -4.6515 2.7535 0.7425 -1351.6663 -337.2716 -229.2401 -21.3519 23.9725 6.5210 7.7753 18.7889 20.6529 -287.1668 -252.7404 -91.1349 14.5277 4.7912 3.5517 0 -494.2224532 3.987E-9 2.1E-5 -0.5225866,1.4891608,-0.9665742,0.1907601,-0.2479159,-3.0601961 C01 [X(C6H11N2O2)] -2.1894152 0.1358198 0.4384459 @ 0.000009720 0.000047175 -0.000013644 0.000034587 -0.000000029 -0.000004452 -0.000030868 -0.000062425 0.000008230 -0.000020995 0.000034862 0.000021440 0.000003713 -0.000005787 0.000004337 0.000002716 0.000019797 -0.000005062 -0.000005358 -0.000016567 -0.000020015 0.000002767 0.000005141 0.000022826 0.000046993 0.000039156 -0.000003912 -0.000051948 -0.000077778 0.000028930 0.000005838 0.000006340 -0.000011099 0.000010867 -0.000003330 -0.000014640 0.000005764 0.000001428 -0.000011531 -0.000001440 -0.000004273 0.000009279 0.000003236 -0.000009587 -0.000001070 0.000001603 0.000002676 0.000001499 -0.000003833 0.000014153 -0.000002044 -0.000005303 0.000013905 -0.000006904 -0.000004988 0.000006454 0.000007900 0.000004318 -0.000010854 -0.000013519 -0.000007386 -0.000000458 0.000003451 132.07639999999998 AuxInfo=1/0/N:6,7,8,9,10,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,9.1/rA:21OO1NNCCCCC3C3HHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s5;s3;s1s2s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000151445 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H11N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 1 1 AuxInfo=1/0/N:6,7,8,9,10,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,9.1/rA:21OO1NNCCCCC3C3HHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s5;s3;s1s2s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17465.inp" -scrdir="/scratch/" chk=000151445-Freq.chk nprocshared=8 mem=21GB #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 000151445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 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| 0.000180 0.000054 0.026890 0.008003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.693498e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 559.0260637545 122 284 122 38 38 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 0 132.07639999999998 AuxInfo=1/0/N:6,7,8,9,10,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,9.1/rA:21OO1NNCCCCC3C3HHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s5;s3;s1s2s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418863 0.000000 2.284798 3.513863 0.000000 1.415056 3.514727 1.384155 0.000000 3.756673 5.019290 1.560722 2.540583 0.000000 4.746495 5.414729 2.498677 3.777767 1.541622 0.000000 4.364934 5.624553 2.486235 3.164686 1.551022 2.564102 0.000000 4.213093 5.921616 2.507254 2.879091 1.547015 2.554631 2.567230 0.000000 2.340835 2.493218 1.333285 2.239563 2.617720 2.954205 3.389154 3.747579 0.000000 1.550061 1.217526 2.310448 2.365540 3.840592 4.380998 4.501043 4.717636 1.463135 0.000000 4.768717 5.294040 2.747960 3.964641 2.212834 1.103805 3.536010 2.834773 3.024799 4.336631 0.000000 4.970570 5.215248 2.821146 4.187391 2.214720 1.103654 2.773580 3.530010 2.857291 4.314101 1.805730 0.000000 5.721508 6.512268 3.453213 4.626289 2.149937 1.102732 2.838889 2.753761 4.039732 5.461924 1.779052 1.767929 0.000000 4.122825 5.699176 2.746035 2.915206 2.214066 3.531176 1.102951 2.815788 3.758698 4.580172 4.395304 3.802532 3.843525 0.000000 4.526449 5.348829 2.750123 3.576023 2.210889 2.801015 1.103252 3.533537 3.235610 4.353844 3.805722 2.556934 3.197024 1.796996 0.000000 5.413902 6.686861 3.449635 4.146141 2.163864 2.811794 1.103341 2.807639 4.368300 5.559466 3.843147 3.092701 2.639682 1.785920 1.783189 0.000000 4.209249 5.831138 2.754728 3.073776 2.217865 2.837893 3.539219 1.104635 3.833533 4.688724 2.671813 3.876352 3.137351 3.817328 4.397593 3.841883 0.000000 5.299465 6.929184 3.460424 3.947503 2.156400 2.751976 2.850255 1.102387 4.637667 5.729131 3.127360 3.754241 2.490663 3.226010 3.847852 2.645304 1.774638 0.000000 4.078540 6.109512 2.848946 2.707154 2.225378 3.532776 2.774028 1.105772 4.177286 4.905851 3.880668 4.403960 3.750897 2.571512 3.810165 3.074538 1.814498 1.761033 0.000000 3.403343 2.977002 2.132698 3.272728 2.935848 2.723288 3.644119 4.242633 1.085676 2.270489 2.785997 2.286763 3.787404 4.255346 3.275882 4.492447 4.338124 4.966475 4.856151 0.000000 2.064920 4.337442 2.090113 1.032117 2.819699 4.122892 3.558097 2.567602 3.116811 3.236727 4.219458 4.746925 4.832061 3.213725 4.208180 4.380430 2.628791 3.633964 2.167492 4.110986 0.000000 C6H11N2O2(1+) 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 0 132.07639999999998 AuxInfo=1/0/N:6,7,8,9,10,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,9.1/rA:21OO1NNCCCCC3C3HHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s5;s3;s1s2s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 2.6529579 0.8394395 0.7472259 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17263 LenC2= 3272 LenP2D= 11816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.94D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -493.874930654563 -493.725692441876 0.149238212686 -493.936615215007 -0.210922773130 -492.522811544149 1.413803670858 -494.112331599829 -1.589520055680 -494.161310587450 -0.048978987621 -494.212857499708 -0.051546912258 -494.221486175770 -0.008628676062 -494.222045725839 -0.000559550069 -494.222316253652 -0.000270527813 -494.222329225579 -0.000012971927 -494.222330694406 -0.000001468828 -494.222447050842 -0.000116356435 -494.222447176898 -0.000000126056 -494.222447104961 0.000000071936 -494.222447178624 -0.000000073663 -494.222447188913 -0.000000010289 -494.222447189471 -0.000000000558 -494.222447189543 -0.000000000072 -494.222447189552 -0.000000000008 -494.222447189555 -0.000000000004 -494.222447190 21 4.920447030202e+02 -2.257053984538e+03 7.117607705734e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29209242. IVT= 65156 IEndB= 65156 NGot= 2818572288 MDV= 2790355877 LenX= 2790355877 LenY= 2790340552 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= 7503 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= 2818571952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29206733. 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= 7503 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= 4.84D-15 1.52D-09 XBig12= 2.54D+02 1.17D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.84D-15 1.52D-09 XBig12= 1.51D+02 2.50D+00. 63 vectors produced by pass 2 Test12= 4.84D-15 1.52D-09 XBig12= 7.25D-01 1.51D-01. 63 vectors produced by pass 3 Test12= 4.84D-15 1.52D-09 XBig12= 2.14D-04 1.57D-03. 33 vectors produced by pass 4 Test12= 4.84D-15 1.52D-09 XBig12= 1.39D-08 1.65D-05. 3 vectors produced by pass 5 Test12= 4.84D-15 1.52D-09 XBig12= 1.03D-12 1.05D-07. 1 vectors produced by pass 6 Test12= 4.84D-15 1.52D-09 XBig12= 1.86D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.90D-15 Solved reduced A of dimension 289 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.138 -9.037 84.928 0.508 -0.370 57.987 214.986 -55.799 225.691 3.979 -8.047 87.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT455.900S Sat Sep 2 17:48:09 2017 -19.04830 -18.96977 -14.34845 -14.33505 -10.23094 -10.18524 -10.17180 -10.07507 -10.06913 -10.06468 -1.28583 -1.17965 -1.13452 -0.99421 -0.94893 -0.83075 -0.82024 -0.80702 -0.79107 -0.75845 -0.70454 -0.66488 -0.64610 -0.61953 -0.58376 -0.57949 -0.57061 -0.56532 -0.55256 -0.53005 -0.52509 -0.51865 -0.50701 -0.50560 -0.48933 -0.48449 -0.44109 -0.42053 -0.32385 -0.20578 -0.19580 -0.15906 -0.13588 -0.12727 -0.09935 -0.07674 -0.06540 -0.05339 -0.04397 -0.03721 -0.02208 -0.01430 0.00058 0.00568 0.01617 0.02422 0.03266 0.03509 0.06726 0.08045 0.08831 0.09830 0.11178 0.12293 0.12579 0.14717 0.15154 0.16541 0.17139 0.18392 0.20029 0.22300 0.23360 0.23889 0.24585 0.26610 0.27568 0.29300 0.32154 0.34113 0.35532 0.42214 0.44818 0.50478 0.52345 0.56041 0.57926 0.58573 0.61477 0.63613 0.64962 0.70421 0.74724 0.74849 0.78796 0.81786 0.82181 0.86950 0.89184 0.91852 0.92980 0.93789 0.96923 0.97714 1.01502 1.03954 1.06654 1.10291 1.15638 1.24091 1.44813 1.49304 22.11133 22.30329 22.34905 22.44222 22.45109 22.45769 31.10061 31.19223 41.25532 41.32475 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 N N C C C C C C H H H H H H H H H H H -0.126905 -0.060245 0.016606 -0.114031 0.214965 -0.677546 -0.613847 -0.706171 -0.146783 0.184069 0.250439 0.234985 0.276518 0.247549 0.243623 0.263435 0.253187 0.283242 0.229017 0.343975 0.403918 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.126905 -0.060245 0.016606 0.289887 0.214965 0.084396 0.140760 0.059276 0.197193 0.184069 1.00000 2.20326770e+00 -1.01600131e-02 -3.86362053e-01 1.13137525e+02 -9.03713384e+00 8.49284938e+01 5.08125561e-01 -3.70268190e-01 5.79873199e+01 -9.9340 -0.0009 -0.0005 -0.0003 6.1758 15.6889 33.8707 115.2486 177.4490 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 27.9749 115.2310 177.4381 221.5497 226.0646 266.8636 283.7211 308.4231 316.5014 335.4830 379.3370 403.0062 420.1231 499.0928 508.5032 575.5063 599.0560 657.9481 724.8905 778.5701 816.8831 907.0148 920.4114 926.3399 965.8461 1018.3428 1029.0340 1033.4436 1066.9969 1075.6755 1159.5383 1232.7412 1244.5306 1293.3244 1325.0993 1394.4939 1396.9512 1424.5299 1454.8350 1460.2223 1462.4516 1484.2614 1490.5830 1500.8231 1522.5880 1812.7894 2991.6258 3002.3236 3004.3756 3087.5455 3102.5417 3106.2874 3108.1440 3111.7714 3114.3007 3267.9300 3447.4288 3.9961 4.1803 2.1682 3.5837 1.4303 1.0501 1.6856 2.1628 2.6225 2.0116 2.5377 2.6040 3.8365 3.0515 2.6396 5.3142 5.5093 3.4409 6.4755 3.2996 1.4974 5.9737 1.8225 1.5846 1.2084 2.8044 1.4264 1.8435 3.2379 2.5044 1.8976 3.0389 2.7484 1.5842 1.7131 1.1700 1.1879 1.1849 1.0497 1.0510 1.0492 1.0485 1.0568 1.1126 4.3470 12.5473 1.0384 1.0367 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