Gaussian 09 GINC-KIMIK2031 CBGUSER 000177803 EM64L-G09RevD.01 14-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 134.0691 0 1 AuxInfo=1/0/N:6,5,9,8,7,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;;s5;s4s5;s1s6;s4s8;s2s3s7;s5;s5;s6;s6;s7;s8;s9;s9;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32244.inp" -scrdir="/scratch/" chk=000177803.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000177803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 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 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 8 20 10 21 10 7 9 19 6 7 11 12 8 13 14 10 15 9 16 17 18 1.4231 0.9725 1.3555 0.9809 1.2221 1.465 1.4645 1.0202 1.5251 1.5293 1.0982 1.0965 1.5274 1.0979 1.0964 1.4959 1.0977 1.5301 1.0969 1.0979 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 7 7 9 6 6 6 7 7 11 5 5 5 8 8 13 4 4 4 5 5 10 1 1 1 6 6 9 4 4 4 8 8 17 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 20 21 9 19 19 7 11 12 11 12 12 8 13 14 13 14 14 5 10 15 10 15 15 6 9 16 9 16 16 8 17 18 17 18 18 3 7 7 107.5215 111.9405 110.6234 109.6171 108.8725 110.7866 109.4779 109.1013 110.2692 110.7165 106.3814 110.7462 109.865 110.4661 109.7629 110.085 105.7991 111.9534 106.3776 109.2954 110.4317 110.843 107.7573 108.5811 109.7462 107.8628 111.0995 109.4342 110.0451 111.8476 110.5256 109.0454 110.4252 109.1532 105.6359 124.268 110.6789 125.053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 20 20 20 21 21 9 9 9 19 19 19 7 7 7 19 19 19 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 4 4 5 5 15 15 1 1 1 6 6 6 16 16 16 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 7 7 7 7 7 7 9 9 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 10 10 9 9 9 9 9 9 9 9 9 6 9 16 3 7 5 10 15 5 10 15 8 17 18 8 17 18 8 13 14 8 13 14 8 13 14 4 10 15 4 10 15 4 10 15 1 9 16 1 9 16 1 9 16 2 3 2 3 2 3 4 17 18 4 17 18 4 17 18 179.9872 -58.3994 61.4884 0.0945 179.971 -59.0788 -179.7933 64.1222 -179.1478 60.1376 -55.9468 58.6464 -64.8294 179.4677 179.1604 55.6846 -60.0183 -51.9411 69.479 -174.1721 69.8824 -168.6976 -52.3486 -174.0734 -52.6533 63.6956 56.0389 174.3707 -66.2835 -65.3195 53.0123 172.3582 177.2224 -64.4458 54.9001 172.5481 51.7668 -69.9505 51.0679 -69.7134 168.5693 -64.9986 174.2201 52.5028 -177.874 2.0014 60.4373 -119.6873 -60.7602 119.1152 -175.512 -51.9796 63.7293 -55.4199 68.1125 -176.1785 65.9403 -170.5273 -54.8184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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= 3265 LenP2D= 11827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.99D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00451 0.00652 0.00671 0.00799 0.01291 0.01386 0.02274 0.02507 0.02948 0.04033 0.04343 0.04563 0.04790 0.04950 0.05140 0.05651 0.05906 0.06196 0.06445 0.06824 0.07738 0.07820 0.08193 0.08712 0.08929 0.09714 0.12184 0.13387 0.15288 0.15882 0.16205 0.17450 0.18544 0.20958 0.22486 0.26360 0.27521 0.28709 0.29022 0.29470 0.32099 0.33701 0.33898 0.33902 0.33961 0.34052 0.34085 0.34102 0.34396 0.35404 0.36687 0.42317 0.44405 0.46182 0.51147 0.52692 0.90952 RFO step: Lambda=-2.71703911D-07. 1 2 3 0.00108697 0.00000121 0.00000000 0.00000252 0.00000228 0.00000228 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.78411 1.87239 2.64437 1.88134 2.36366 2.76925 2.77559 1.93614 2.92445 2.93505 2.08977 2.08530 2.90386 2.09542 2.08754 2.87446 2.12706 2.92755 2.10029 2.11537 2.09154 1.90393 1.90426 1.98442 1.99584 2.04333 1.90926 1.92541 1.92961 1.89308 1.91762 1.88843 1.94686 1.92152 1.93114 1.88225 1.91077 1.86903 1.90925 1.90661 1.96362 1.98926 1.85890 1.83629 1.85584 1.94468 1.93664 1.92511 1.91489 1.88691 1.89734 1.98394 1.89799 1.87691 1.92530 1.88229 2.13256 1.95266 2.19707 3.04812 -1.13683 0.96673 -0.00695 3.09171 -1.08405 3.01067 0.97821 2.78887 0.60040 -1.43206 1.07801 -1.01161 -3.10850 -2.81587 1.37769 -0.71920 -0.93813 1.15082 -3.06977 1.14292 -3.05131 -0.98872 -3.05214 -0.96319 1.09940 0.97433 3.11424 -1.15221 -1.12659 1.01332 3.03005 3.09559 -1.04768 0.96905 3.05838 0.94753 -1.12925 0.94637 -1.16448 3.04192 -1.08146 3.09087 1.01409 2.95490 -0.23154 0.81354 -2.37290 -1.21641 1.88034 -3.03585 -0.88079 1.16769 -0.97893 1.17613 -3.05857 1.11481 -3.01331 -0.96484 0.00002 0.00004 -0.00011 0.00005 0.00015 0.00003 0.00010 0.00012 0.00001 0.00005 -0.00002 0.00000 0.00004 -0.00002 -0.00003 0.00005 0.00000 0.00007 -0.00002 -0.00002 -0.00003 -0.00005 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00006 0.00000 0.00006 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00008 -0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00004 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00010 0.00003 -0.00037 0.00001 0.00014 0.00000 -0.00017 0.00002 -0.00003 -0.00022 0.00001 0.00006 0.00000 0.00000 0.00001 0.00023 0.00006 0.00002 0.00005 0.00011 0.00006 -0.00007 0.00009 -0.00009 -0.00022 -0.00014 0.00012 -0.00004 -0.00001 0.00013 -0.00008 -0.00012 -0.00012 0.00009 -0.00012 -0.00001 0.00011 0.00006 0.00003 -0.00016 0.00030 -0.00007 0.00011 -0.00020 0.00002 -0.00009 0.00005 0.00003 -0.00005 0.00003 0.00009 0.00021 -0.00001 -0.00019 -0.00006 -0.00005 0.00015 -0.00001 -0.00014 -0.00014 -0.00015 -0.00013 0.00014 0.00009 0.00002 0.00019 0.00036 0.00056 0.00073 0.00090 -0.00004 -0.00001 -0.00007 -0.00062 -0.00059 -0.00065 0.00004 0.00001 0.00007 0.00025 0.00022 0.00028 0.00007 0.00004 0.00010 0.00008 -0.00015 -0.00037 -0.00002 -0.00025 -0.00047 0.00009 -0.00014 -0.00036 -0.00023 -0.00015 -0.00017 -0.00025 -0.00018 -0.00020 -0.00039 -0.00031 -0.00033 -0.00074 -0.00078 -0.00061 -0.00065 -0.00058 -0.00062 0.00000 0.00020 -0.00001 -0.00001 0.00019 -0.00002 -0.00003 0.00017 -0.00004 0.00007 0.00006 -0.00026 0.00009 0.00017 0.00015 0.00034 0.00026 0.00007 0.00017 -0.00004 -0.00002 0.00008 -0.00005 -0.00007 0.00024 0.00001 0.00023 -0.00005 -0.00004 -0.00009 -0.00020 0.00009 -0.00019 -0.00044 -0.00051 -0.00004 -0.00022 0.00001 -0.00009 0.00031 0.00002 -0.00019 -0.00003 0.00002 -0.00005 0.00003 0.00024 0.00027 -0.00023 -0.00044 0.00059 0.00000 -0.00022 0.00002 -0.00014 -0.00005 -0.00013 0.00024 0.00007 -0.00009 -0.00010 0.00001 0.00000 -0.00001 0.00019 -0.00012 0.00047 -0.00035 -0.00037 -0.00059 -0.00064 -0.00019 -0.00031 0.00032 -0.00044 0.00023 0.00188 0.00112 0.00179 -0.00002 0.00010 -0.00008 -0.00158 -0.00146 -0.00164 -0.00021 -0.00042 -0.00014 -0.00048 -0.00069 -0.00040 -0.00059 -0.00080 -0.00051 -0.00010 0.00022 0.00027 0.00025 0.00056 0.00062 0.00009 0.00041 0.00046 0.00043 0.00066 0.00051 0.00062 0.00085 0.00070 0.00035 0.00058 0.00043 -0.00164 -0.00175 -0.00222 -0.00234 -0.00240 -0.00251 -0.00048 -0.00065 -0.00043 -0.00063 -0.00080 -0.00058 -0.00037 -0.00055 -0.00033 -0.00003 0.00009 -0.00063 0.00009 0.00031 0.00014 0.00016 0.00028 0.00004 -0.00005 -0.00003 0.00004 0.00008 -0.00006 -0.00006 0.00047 0.00007 0.00026 0.00000 0.00007 -0.00002 -0.00027 0.00019 -0.00028 -0.00064 -0.00064 0.00008 -0.00026 0.00000 0.00004 0.00023 -0.00009 -0.00031 0.00006 -0.00010 -0.00006 0.00014 0.00030 0.00029 -0.00038 -0.00014 0.00052 0.00011 -0.00042 0.00004 -0.00023 0.00000 -0.00010 0.00018 0.00010 0.00000 0.00011 0.00000 -0.00019 -0.00007 0.00013 0.00003 0.00046 -0.00049 -0.00052 -0.00074 -0.00076 -0.00006 -0.00022 0.00034 -0.00025 0.00059 0.00244 0.00185 0.00269 -0.00006 0.00010 -0.00014 -0.00221 -0.00205 -0.00230 -0.00017 -0.00041 -0.00006 -0.00023 -0.00047 -0.00012 -0.00052 -0.00075 -0.00041 -0.00003 0.00006 -0.00010 0.00022 0.00031 0.00015 0.00017 0.00026 0.00010 0.00021 0.00052 0.00034 0.00037 0.00067 0.00050 -0.00003 0.00028 0.00010 -0.00238 -0.00253 -0.00283 -0.00299 -0.00298 -0.00313 -0.00048 -0.00045 -0.00044 -0.00063 -0.00061 -0.00060 -0.00040 -0.00038 -0.00037 2.78408 1.87248 2.64374 1.88143 2.36397 2.76939 2.77575 1.93642 2.92449 2.93500 2.08974 2.08534 2.90393 2.09536 2.08748 2.87492 2.12713 2.92781 2.10029 2.11544 2.09152 1.90365 1.90445 1.98414 1.99519 2.04269 1.90934 1.92515 1.92961 1.89312 1.91785 1.88833 1.94655 1.92158 1.93105 1.88219 1.91091 1.86933 1.90954 1.90622 1.96348 1.98978 1.85901 1.83587 1.85588 1.94445 1.93665 1.92501 1.91507 1.88702 1.89734 1.98405 1.89800 1.87673 1.92523 1.88242 2.13259 1.95312 2.19658 3.04760 -1.13757 0.96596 -0.00701 3.09149 -1.08370 3.01042 0.97880 2.79131 0.60225 -1.42937 1.07795 -1.01151 -3.10865 -2.81808 1.37564 -0.72150 -0.93830 1.15041 -3.06984 1.14269 -3.05178 -0.98884 -3.05265 -0.96394 1.09900 0.97430 3.11431 -1.15231 -1.12637 1.01363 3.03020 3.09577 -1.04742 0.96916 3.05859 0.94804 -1.12892 0.94674 -1.16381 3.04242 -1.08149 3.09114 1.01418 2.95252 -0.23407 0.81071 -2.37589 -1.21938 1.87721 -3.03633 -0.88124 1.16725 -0.97956 1.17553 -3.05917 1.11440 -3.01369 -0.96520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000032 0.005713 0.001087 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.623230e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 8 20 10 21 10 7 9 19 6 7 11 12 8 13 14 10 15 9 16 17 18 1.4733 0.9908 1.3993 0.9956 1.2508 1.4654 1.4688 1.0246 1.5476 1.5532 1.1059 1.1035 1.5367 1.1088 1.1047 1.5211 1.1256 1.5492 1.1114 1.1194 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 10 7 7 9 6 6 6 7 7 11 5 5 5 8 8 13 4 4 4 5 5 10 1 1 1 6 6 9 4 4 4 8 8 17 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 20 21 9 19 19 7 11 12 11 12 12 8 13 14 13 14 14 5 10 15 10 15 15 6 9 16 9 16 16 8 17 18 17 18 18 3 7 7 109.0869 109.1063 113.6991 114.3529 117.0741 109.3924 110.318 110.5587 108.4655 109.8716 108.1988 111.547 110.095 110.6463 107.8447 109.4792 107.0876 109.3918 109.2406 112.5069 113.9763 106.5072 105.2114 106.3319 111.4217 110.9614 110.3005 109.7149 108.1122 108.7093 113.6713 108.7469 107.5392 110.3118 107.8472 122.1866 111.8791 125.8831 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 20 20 20 21 21 9 9 9 19 19 19 7 7 7 19 19 19 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 4 4 5 5 15 15 1 1 1 6 6 6 16 16 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 10 10 7 7 7 7 7 7 9 9 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 10 10 9 9 9 9 9 9 9 9 6 9 16 3 7 5 10 15 5 10 15 8 17 18 8 17 18 8 13 14 8 13 14 8 13 14 4 10 15 4 10 15 4 10 15 1 9 16 1 9 16 1 9 16 2 3 2 3 2 3 4 17 18 4 17 18 4 17 174.6441 -65.1356 55.3895 -0.3985 177.1418 -62.1114 172.4985 56.047 159.7907 34.4005 -82.0509 61.7656 -57.9608 -178.1041 -161.3375 78.9361 -41.2072 -53.7507 65.9373 -175.8851 65.4847 -174.8272 -56.6497 -174.8745 -55.1865 62.9911 55.8249 178.433 -66.0169 -64.5489 58.0591 173.6093 177.3644 -60.0276 55.5225 175.2325 54.2893 -64.7015 54.2232 -66.72 174.2892 -61.9632 177.0936 58.1028 169.3031 -13.2663 46.6123 -135.9571 -69.695 107.7356 -173.9416 -50.4655 66.9035 -56.0885 67.3876 -175.2434 63.8738 -172.6501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.0691 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0.19075 -0.00654 0.03192 -0.00952 0.03733 0.04296 -0.03551 -0.02292 -0.01938 -0.03952 -0.01997 -0.01480 0.05635 0.00611 -0.00477 -0.03623 -0.03063 -0.06514 0.01897 0.02628 -0.03038 0.03236 0.01333 -0.02024 0.07669 -0.02530 0.02251 0.00307 -0.05834 0.00934 0.08302 0.02232 -0.03243 0.10191 -0.07059 -0.00980 0.02306 -0.10664 -0.12590 0.01073 0.27241 -0.01149 0.16171 0.06933 -0.10257 0.36278 -0.03213 0.19039 -0.18192 -0.28574 0.53763 0.06949 0.23499 0.60034 -0.12878 0.10079 0.23855 -0.56448 -0.15215 0.03699 0.20869 -0.04866 0.28158 -0.00189 -0.21426 0.45112 -0.10510 0.02874 -0.19740 0.46951 -0.44496 -0.04412 -0.01403 0.00140 0.00299 0.00003 0.00128 -0.00495 -0.00497 -0.02735 0.01173 0.00090 0.00037 -0.00005 0.00009 -0.00010 -0.00095 -0.00002 0.00178 0.00011 0.00034 -0.00001 0.00537 0.00742 -0.00082 -0.00640 -0.01442 -0.02239 0.05977 0.00932 0.07748 0.02406 -0.04653 -0.02634 -0.00963 -0.01844 0.03810 0.00784 -0.00726 -0.03219 -0.01511 -0.07847 0.03338 0.05487 0.01927 -0.00859 -0.00399 0.00077 0.03611 0.00720 -0.00281 -0.02041 1.36426 -0.09960 0.17206 -0.06302 0.19126 0.42901 -0.27230 -0.41459 0.03510 -0.31856 -0.12716 0.08194 0.37964 0.13774 0.02490 -0.48241 -0.14499 -0.34181 0.33878 0.07988 -0.20510 0.20145 0.08705 -0.23438 0.18525 -0.43817 -0.48850 0.27906 -0.44631 -0.13185 0.35965 -0.23163 0.19379 0.39598 -0.04725 -0.07601 -0.09665 0.07142 -0.16851 -0.24779 0.00984 -0.05485 0.17887 0.20232 0.21055 -1.10896 0.08340 -0.28417 0.21770 1.02933 -1.22664 0.08366 -0.37054 -0.77727 0.44121 -0.26097 -0.26303 0.04565 -0.06706 0.19165 0.42743 -0.13583 0.15054 0.71468 -0.18228 0.19945 -0.21390 -0.22781 0.28377 -0.10770 0.41156 0.16563 0.00307 -0.03009 -0.05195 -0.06327 -0.04369 -0.01586 0.00504 -0.00398 -0.00264 -0.00925 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 O 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 1.13229 0.85949 0.94288 0.90843 1.02773 1.12175 1.31730 0.27814 0.33769 0.49796 1.13228 0.85944 0.95116 0.86741 1.05080 1.17427 1.25582 0.23794 0.38089 0.49154 1.13249 0.85919 0.97672 0.83661 1.26492 1.11032 1.02127 0.38581 0.28540 0.32938 1.15938 0.83089 0.83714 0.79458 0.91115 0.92072 1.21590 0.08249 0.10357 0.43389 1.17423 0.81422 0.72469 0.61362 0.87720 0.89235 0.91745 0.08477 0.15414 0.17858 1.17423 0.81418 0.72498 0.61332 0.87080 0.88597 0.93196 0.07815 0.14223 0.22043 1.17425 0.81406 0.73510 0.56082 0.86318 0.84901 0.93199 0.03513 0.01668 0.16062 1.17437 0.81412 0.74576 0.50839 0.73613 0.90966 0.92747 -0.00329 0.09303 0.15346 1.17428 0.81416 0.73432 0.62209 0.80975 0.92560 0.92550 0.09072 0.18047 0.21465 1.17456 0.81384 0.81065 0.18954 0.92140 0.80046 0.75157 0.14865 0.10314 0.16786 0.51438 0.25847 0.51477 0.24832 0.51433 0.26830 0.51708 0.24271 0.51725 0.24253 0.52287 0.26362 0.51848 0.27900 0.52146 0.27000 0.51133 0.21623 0.49993 0.16456 0.47783 0.13885 0.3728 0.2182 1.0776 1.1610 -58.6724 -58.9578 -59.9715 12.1153 4.9787 -4.8109 0.5282 0.2428 -0.7709 12.1153 4.9787 -4.8109 60.3882 -5.8090 -2.0163 -10.1559 -5.1824 -5.9935 2.2594 0.5012 3.2579 -8.1551 -1356.3088 -399.7807 -124.9766 189.4425 46.2280 -4.5879 -4.7686 -0.7526 3.5574 -312.2913 -285.8132 -93.0896 -10.7512 4.8262 -5.3885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0691 AuxInfo=1/0/N:6,5,9,8,7,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;;s5;s4s5;s1s6;s4s8;s2s3s7;s5;s5;s6;s6;s7;s8;s9;s9;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.494259 0.000000 6.445143 2.321062 0.000000 3.762519 3.675505 2.775568 0.000000 3.804444 2.883938 3.665232 2.463981 0.000000 2.409382 4.347809 4.913389 2.880175 1.547551 0.000000 4.248279 2.420391 2.471549 1.465425 1.553163 2.530492 0.000000 1.473287 5.176636 5.052407 2.452971 2.550091 1.536654 2.935511 0.000000 2.497556 4.870334 4.222535 1.468777 2.953694 2.532422 2.456624 1.549194 0.000000 5.730077 1.399342 1.250795 2.435223 2.578004 3.915170 1.521097 4.354290 3.773535 0.000000 4.188947 3.137653 3.693399 2.734377 1.105857 2.192330 2.173307 2.849161 3.378304 2.801345 0.000000 4.594552 2.589082 4.054776 3.418346 1.103494 2.193627 2.189789 3.507009 3.938818 2.837516 1.789654 0.000000 2.572083 4.585856 5.292275 3.314231 2.191717 1.108850 2.821514 2.152939 2.800005 4.243811 3.107839 2.507480 0.000000 2.660558 5.002903 5.783727 3.873998 2.195632 1.104679 3.500305 2.171115 3.490569 4.754313 2.520440 2.563139 1.780367 0.000000 4.389113 2.711611 3.062290 2.162692 2.161651 2.777017 1.125589 3.330983 2.740679 2.116400 3.075328 2.455101 2.603846 3.793374 0.000000 2.139487 5.407455 5.126451 2.711866 2.833646 2.179185 3.347152 1.111426 2.169291 4.554198 2.684054 3.852330 3.078184 2.495191 4.022771 0.000000 2.652441 5.115501 4.654268 2.174994 3.380409 2.808596 2.770942 2.167554 1.119406 4.127111 4.073254 4.175466 2.615265 3.810536 2.578716 3.077942 0.000000 2.819533 5.750775 4.734818 2.104098 3.947353 3.495682 3.396340 2.194404 1.106797 4.534333 4.187208 4.980919 3.816049 4.335620 3.743273 2.477446 1.799305 0.000000 4.599032 3.913493 2.410045 1.024562 3.370681 3.896307 2.106047 3.381802 2.139364 2.535690 3.568797 4.237274 4.249770 4.898360 2.657220 3.568768 2.685210 2.395801 0.000000 0.990826 7.162376 6.829861 4.070876 4.552047 3.281934 4.833783 2.026576 2.721263 6.263784 4.815020 5.434913 3.512973 3.544341 5.043344 2.380653 2.971355 2.634683 4.774447 0.000000 7.434914 0.995563 2.394394 4.391812 3.832198 5.321555 3.283791 6.084073 5.688410 1.965021 3.944306 3.537247 5.578709 5.958936 3.578401 6.244518 5.957301 6.493125 4.451778 8.064796 0.000000 3.1475596 0.7320191 0.6191015 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 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= 3252 LenP2D= 11750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.02D-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 -514.750980018295 -514.836247570619 -0.085267552324 -514.914943332662 -0.078695762043 -514.267000495418 0.647942837244 -514.935052030953 -0.668051535535 -515.005436769508 -0.070384738554 -515.007966052726 -0.002529283219 -515.008094716342 -0.000128663615 -515.008116516106 -0.000021799764 -515.008137128477 -0.000020612371 -515.008136562798 0.000000565679 -515.008137358638 -0.000000795839 -515.008137364246 -0.000000005608 -515.008137385709 -0.000000021463 -515.008137386135 -0.000000000426 -515.008137386143 -0.000000000008 -515.008137386147 -0.000000000004 -515.008137386 17 5.133770936207e+02 -2.346056628777e+03 7.477798374736e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29208886. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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. 1.46665048e-01 8.58292402e-02 4.23976907e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.022598146 0.015174461 0.014153064 0.009697845 0.029265292 0.010893404 0.024848687 -0.030880326 -0.016864520 -0.010408736 0.000384450 -0.007335362 -0.003313937 0.007689408 -0.002603790 -0.005612138 0.000546638 0.000250283 0.001437651 -0.008772146 -0.004618665 0.015310355 0.003846475 -0.001524622 0.000639189 -0.005884788 -0.003068615 -0.017482668 0.005016214 0.007065121 0.002424359 -0.004169173 -0.004967930 0.004681773 0.001945678 0.003108552 -0.002306270 -0.002046856 0.007210359 -0.003003558 0.003140871 -0.004178163 -0.000446753 0.010993790 0.013091583 0.008959605 -0.003219442 -0.009787647 -0.008121293 0.007614523 0.012656004 -0.002149551 -0.007474443 -0.004350629 0.008134070 -0.008807845 -0.004057872 -0.011845388 -0.012933293 -0.001807888 0.011154904 -0.001429487 -0.003262667 0.030880326 0.010193157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -515.023491502863 -515.023551741575 -0.000060238712 -515.023544950470 0.000006791105 -515.023553224851 -0.000008274381 -515.023553474078 -0.000000249227 -515.023553505827 -0.000000031748 -515.023553507881 -0.000000002055 -515.023553507921 -0.000000000040 -515.023553507925 -0.000000000004 -515.023553508 9 5.126526547565e+02 -2.326112638166e+03 7.383011839224e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29207069. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819356 -18.776077 -18.758014 -13.986638 -10.044132 -9.952854 -9.947360 -9.924402 -9.902064 -9.894169 -1.025868 -0.945796 -0.925200 -0.840388 -0.715455 -0.700367 -0.614904 -0.579393 -0.548942 -0.507060 -0.480433 -0.457777 -0.442894 -0.419267 -0.400005 -0.396313 -0.386575 -0.372501 -0.368511 -0.344216 -0.326661 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2017-09-14T12:22:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C H H H H H H H H H H H -0.423668 -0.401545 -0.202110 -0.289697 -0.431255 -0.456240 -0.140835 -0.059142 -0.491534 0.118329 0.227147 0.236909 0.217373 0.240209 0.240220 0.213512 0.202522 0.208537 0.272436 0.335510 0.383321 0.00000 -9.95285 -9.94736 -9.92440 -9.90206 -9.89417 -1.02587 -0.94580 -0.92520 -0.84039 -0.71545 -0.70037 -0.61490 -0.57939 -0.54894 -0.50706 -0.48043 -0.45778 -0.44289 -0.41927 -0.40001 -0.39631 -0.38657 -0.37250 -0.36851 -0.34422 -0.32666 -0.31288 -0.30391 -0.29616 -0.28396 -0.26894 -0.24145 -0.22016 -0.17518 -0.05864 0.03009 0.03592 0.07110 0.09437 0.11342 0.11960 0.12485 0.12996 0.13359 0.15034 0.15598 0.17321 0.17671 0.18031 0.19927 0.20603 0.21425 0.22813 0.23724 0.24894 0.28007 0.29341 0.29970 0.30980 0.31811 0.33908 0.34939 0.35633 0.38996 0.41402 0.41648 0.42987 0.43948 0.45370 0.46187 0.47864 0.49648 0.51287 0.56173 0.57092 0.61280 0.64489 0.67093 0.70023 0.71214 0.75659 0.78638 0.80118 0.81553 0.83343 0.86585 0.88100 0.90071 0.93727 0.93955 0.99113 0.99801 1.02083 1.05723 1.07584 1.09044 1.12901 1.16298 1.18781 1.21705 1.23734 1.33643 1.44541 1.48884 1.58624 1.68453 1.72913 22.37910 22.49288 22.58766 22.60108 22.65208 22.66847 31.50909 41.44615 41.51856 41.52522 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|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81936 -18.77608 -18.75801 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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 O 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 1.13237 0.85944 0.94563 0.92376 0.99864 1.13700 1.29733 0.28032 0.37268 0.50042 1.13237 0.85937 0.95451 0.88954 1.03645 1.14549 1.26310 0.24621 0.37582 0.51018 1.13254 0.85916 0.97724 0.85495 1.24426 1.11097 1.01904 0.38439 0.28659 0.36887 1.15923 0.83117 0.81967 0.76315 0.91118 0.92593 1.24139 0.09640 0.12755 0.48294 1.17430 0.81423 0.72514 0.62310 0.86457 0.88539 0.90864 0.08469 0.14575 0.17315 1.17428 0.81420 0.72467 0.62303 0.86347 0.88036 0.92410 0.08304 0.14504 0.20914 1.17433 0.81411 0.73328 0.56899 0.84151 0.84754 0.92043 0.01776 0.01711 0.15464 1.17448 0.81410 0.74516 0.52620 0.71288 0.90267 0.91542 -0.00297 0.08928 0.16657 1.17434 0.81422 0.73348 0.62890 0.79253 0.92083 0.91730 0.07568 0.17400 0.21713 1.17469 0.81385 0.81163 0.24230 0.91543 0.79387 0.70909 0.14472 0.07569 0.18536 0.51124 0.27165 0.51216 0.25957 0.50999 0.28029 0.51305 0.24811 0.50537 0.27201 0.51552 0.27641 0.50934 0.29205 0.51602 0.27963 0.49604 0.20406 0.49052 0.17588 0.47238 0.14270 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C H H H H H H H H H H H -0.447590 -0.413048 -0.238006 -0.358601 -0.398946 -0.441328 -0.089691 -0.043789 -0.448404 0.133374 0.217109 0.228275 0.209729 0.238838 0.222623 0.208070 0.198612 0.204349 0.299904 0.333594 0.384927 0.00000 1.03039673e-01 -5.93115178e-02 8.68726759e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2619 -0.1508 0.2208 0.3743 -58.7172 -59.6390 -59.8924 12.2320 4.0123 -1.9974 0.6990 -0.2228 -0.4762 12.2320 4.0123 -1.9974 49.0108 -9.4428 -7.1949 -12.2095 -3.8645 -12.7711 4.0938 0.7829 -1.7513 -3.9847 -1405.9367 -412.1520 -115.7044 211.7852 37.0466 -2.8109 9.0554 -8.9977 12.4164 -342.1245 -293.0289 -95.5448 0.5231 -0.4154 -4.7562 0 -515.0235535 7.541E-9 6.772E-5 0.5196716,-0.1656109,-0.3540607,9.0941604,2.9830625,-1.4849848 C01 [X(C6H11N1O3)] 0.1030397 -0.0593115 0.0868727 @ -0.000017492 0.000029052 0.000054617 -0.000078031 -0.000084121 -0.000036516 0.000064541 -0.000130086 -0.000013693 0.000072243 0.000066227 -0.000201809 0.000001113 0.000055034 0.000020239 -0.000063144 0.000083439 0.000047797 -0.000054644 0.000034850 -0.000019383 0.000029252 0.000022522 -0.000119040 -0.000115047 -0.000120414 0.000152404 0.000025914 0.000266003 0.000061153 -0.000029769 -0.000009634 0.000017502 -0.000022213 0.000013849 -0.000015976 0.000013072 -0.000040012 -0.000012112 0.000010055 -0.000031374 0.000005704 0.000013580 -0.000031324 0.000002367 -0.000014446 -0.000020488 0.000025376 0.000029503 0.000005325 -0.000013809 0.000027454 0.000023082 -0.000012205 0.000060235 -0.000086778 0.000093324 0.000007753 -0.000056416 -0.000023766 0.000040072 0.000011265 -0.000012174 134.0691 AuxInfo=1/0/N:6,5,9,8,7,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;;s5;s4s5;s1s6;s4s8;s2s3s7;s5;s5;s6;s6;s7;s8;s9;s9;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000177803 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.0691 0 1 AuxInfo=1/0/N:6,5,9,8,7,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;;s5;s4s5;s1s6;s4s8;s2s3s7;s5;s5;s6;s6;s7;s8;s9;s9;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27962.inp" -scrdir="/scratch/" chk=000177803-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000177803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 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| 0.000278 0.000068 0.027725 0.005309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.594078e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 560.1352422531 122 284 122 39 39 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 0 134.0691 AuxInfo=1/0/N:6,5,9,8,7,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;;s5;s4s5;s1s6;s4s8;s2s3s7;s5;s5;s6;s6;s7;s8;s9;s9;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.494259 0.000000 6.445143 2.321062 0.000000 3.762519 3.675505 2.775567 0.000000 3.804444 2.883937 3.665232 2.463981 0.000000 2.409382 4.347809 4.913389 2.880175 1.547551 0.000000 4.248279 2.420390 2.471549 1.465425 1.553163 2.530492 0.000000 1.473287 5.176636 5.052407 2.452972 2.550091 1.536654 2.935511 0.000000 2.497555 4.870334 4.222536 1.468778 2.953694 2.532422 2.456625 1.549194 0.000000 5.730077 1.399342 1.250795 2.435222 2.578004 3.915169 1.521097 4.354290 3.773535 0.000000 4.188947 3.137653 3.693399 2.734378 1.105857 2.192331 2.173307 2.849162 3.378305 2.801345 0.000000 4.594552 2.589081 4.054775 3.418346 1.103495 2.193627 2.189788 3.507009 3.938818 2.837515 1.789654 0.000000 2.572082 4.585856 5.292276 3.314231 2.191718 1.108850 2.821515 2.152939 2.800005 4.243811 3.107840 2.507480 0.000000 2.660558 5.002903 5.783727 3.873999 2.195632 1.104679 3.500305 2.171114 3.490569 4.754312 2.520440 2.563139 1.780367 0.000000 4.389112 2.711611 3.062291 2.162693 2.161651 2.777016 1.125590 3.330983 2.740679 2.116401 3.075328 2.455101 2.603846 3.793374 0.000000 2.139487 5.407455 5.126451 2.711867 2.833646 2.179185 3.347153 1.111425 2.169291 4.554198 2.684055 3.852330 3.078184 2.495190 4.022771 0.000000 2.652440 5.115501 4.654268 2.174994 3.380409 2.808596 2.770942 2.167553 1.119406 4.127110 4.073254 4.175466 2.615265 3.810536 2.578716 3.077942 0.000000 2.819533 5.750774 4.734818 2.104097 3.947353 3.495681 3.396340 2.194403 1.106797 4.534332 4.187208 4.980918 3.816049 4.335619 3.743273 2.477446 1.799305 0.000000 4.599033 3.913493 2.410045 1.024562 3.370681 3.896307 2.106047 3.381803 2.139365 2.535690 3.568798 4.237274 4.249770 4.898360 2.657221 3.568768 2.685210 2.395801 0.000000 0.990826 7.162376 6.829861 4.070877 4.552048 3.281934 4.833784 2.026576 2.721263 6.263784 4.815021 5.434913 3.512973 3.544341 5.043345 2.380653 2.971355 2.634684 4.774448 0.000000 7.434914 0.995563 2.394394 4.391812 3.832198 5.321556 3.283791 6.084074 5.688410 1.965021 3.944306 3.537247 5.578710 5.958937 3.578402 6.244518 5.957301 6.493125 4.451778 8.064797 0.000000 C6H11NO3 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 0 134.0691 AuxInfo=1/0/N:6,5,9,8,7,10,4,1,2,3/CRV:6.3,10.1/rA:21OOO1NCCCCCC3HHHHHHHHHHH/rB:;;;;s5;s4s5;s1s6;s4s8;s2s3s7;s5;s5;s6;s6;s7;s8;s9;s9;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 3.1475596 0.7320192 0.6191015 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= 3252 LenP2D= 11750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.02D-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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -514.773809031493 -514.854599155681 -0.080790124188 -514.922779724261 -0.068180568580 -514.272819479717 0.649960244545 -514.954913295578 -0.682093815861 -515.021219503126 -0.066306207548 -515.023227653191 -0.002008150065 -515.023550663048 -0.000323009857 -515.023574590323 -0.000023927274 -515.023575688057 -0.000001097735 -515.023521919524 0.000053768533 -515.023522026651 -0.000000107126 -515.023521965444 0.000000061207 -515.023522089927 -0.000000124483 -515.023522094639 -0.000000004713 -515.023522094705 -0.000000000065 -515.023522094711 -0.000000000006 -515.023522094710 0.000000000001 -515.023522095 18 5.126527986227e+02 -2.326112854393e+03 7.383012914230e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29207273. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29204508. 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= 4.90D-15 1.52D-09 XBig12= 9.41D+01 5.36D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.90D-15 1.52D-09 XBig12= 2.92D+01 1.87D+00. 63 vectors produced by pass 2 Test12= 4.90D-15 1.52D-09 XBig12= 3.58D-02 5.72D-02. 63 vectors produced by pass 3 Test12= 4.90D-15 1.52D-09 XBig12= 1.55D-05 4.76D-04. 34 vectors produced by pass 4 Test12= 4.90D-15 1.52D-09 XBig12= 1.11D-09 3.60D-06. 3 vectors produced by pass 5 Test12= 4.90D-15 1.52D-09 XBig12= 8.52D-14 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 289 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.421 2.438 80.395 -1.831 2.876 58.726 135.504 -2.238 145.364 -7.053 14.516 101.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT593.700S 2017-09-14T12:25:16.000+02:00 -18.81935 -18.77608 -18.75801 -13.98663 -10.04413 -9.95285 -9.94736 -9.92440 -9.90206 -9.89417 -1.02587 -0.94579 -0.92520 -0.84038 -0.71545 -0.70037 -0.61490 -0.57939 -0.54894 -0.50706 -0.48043 -0.45778 -0.44289 -0.41927 -0.40000 -0.39631 -0.38657 -0.37250 -0.36851 -0.34422 -0.32666 -0.31288 -0.30391 -0.29616 -0.28396 -0.26894 -0.24145 -0.22016 -0.17518 -0.05864 0.03009 0.03592 0.07111 0.09438 0.11342 0.11961 0.12485 0.12996 0.13359 0.15034 0.15598 0.17321 0.17671 0.18031 0.19927 0.20603 0.21426 0.22813 0.23724 0.24895 0.28007 0.29341 0.29970 0.30981 0.31812 0.33908 0.34940 0.35635 0.38997 0.41403 0.41649 0.42987 0.43950 0.45371 0.46187 0.47865 0.49648 0.51288 0.56174 0.57093 0.61279 0.64490 0.67093 0.70025 0.71214 0.75659 0.78638 0.80119 0.81553 0.83343 0.86586 0.88100 0.90072 0.93727 0.93955 0.99114 0.99801 1.02084 1.05723 1.07584 1.09044 1.12902 1.16298 1.18781 1.21705 1.23734 1.33643 1.44541 1.48883 1.58624 1.68453 1.72913 22.37910 22.49289 22.58766 22.60108 22.65209 22.66848 31.50910 41.44615 41.51856 41.52522 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C H H H H H H H H H H H -0.447599 -0.413049 -0.238008 -0.358647 -0.398961 -0.441277 -0.089601 -0.043807 -0.448363 0.133381 0.217092 0.228267 0.209705 0.238827 0.222611 0.208069 0.198599 0.204344 0.299898 0.333593 0.384927 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N C C C C C C -0.114005 -0.028123 -0.238008 -0.058749 0.046398 0.007254 0.133010 0.164262 -0.045420 0.133381 0.00000 1.02874404e-01 -6.72921061e-02 8.10964858e-02 9.74214691e+01 2.43808768e+00 8.03947051e+01 -1.83056513e+00 2.87603594e+00 5.87258019e+01 -15.8931 -3.9025 -0.0009 -0.0008 -0.0008 14.2106 58.7526 84.5421 163.1760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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