Gaussian 09 GINC-KIMIK2065 CBGUSER 000100098 EM64L-G09RevD.01 26-Jul-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 204.0959999999999 0 1 AuxInfo=1/0/N:13,9,11,12,8,14,10,15,7,6,3,5,1,2,4/CRV:6.3,7.3,8.3,12.1,13.1,15.1/rA:29O1OOO1O1NNCCC3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s6s8;s9;s6;s12;s3s5s11;s2s4s12;s8;s9;s9;s11;s11;s12;s6;s7;s7;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4819.inp" -scrdir="/scratch/" chk=000100098.chk nprocshared=4 mem=3GB #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 000100098 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 10 15 28 14 29 15 14 10 12 22 8 23 24 9 10 16 11 17 18 14 19 20 13 15 21 25 26 27 1.2294 1.3546 0.981 1.3559 0.9808 1.2264 1.2244 1.3871 1.4452 1.0157 1.4641 1.0196 1.0199 1.5359 1.5258 1.0951 1.5285 1.0979 1.0981 1.5084 1.096 1.0956 1.5212 1.5195 1.0965 1.0952 1.0952 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 15 14 10 10 12 8 8 23 7 7 7 9 9 10 8 8 8 11 11 17 1 1 6 9 9 9 14 14 19 6 6 6 13 13 15 12 12 12 25 25 26 3 3 5 2 2 4 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 28 29 12 22 22 23 24 24 9 10 16 10 16 16 11 17 18 17 18 18 6 8 8 14 19 20 19 20 20 13 15 21 15 21 21 25 26 27 26 27 27 5 11 11 4 12 12 111.9744 111.9526 123.2192 119.3226 117.4459 109.4563 109.9056 105.7421 109.2942 106.4079 108.1067 112.309 109.8935 110.6797 113.593 109.2914 110.0626 109.3339 107.657 106.663 125.079 122.5061 112.4013 111.9719 110.2706 110.9472 107.4077 109.6827 106.346 110.5857 111.7345 107.6848 110.3694 109.6192 106.7196 111.1545 111.1086 111.0806 108.0613 107.5909 107.6843 123.2815 112.8874 123.8189 122.2862 114.7128 122.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 28 28 29 29 12 12 22 22 10 10 10 22 22 22 23 23 23 24 24 24 7 7 7 10 10 10 16 16 16 7 7 9 9 16 16 8 8 8 17 17 17 18 18 18 9 9 19 19 20 20 6 6 6 15 15 15 21 21 21 6 6 13 13 21 21 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 14 14 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 4 12 5 11 1 8 1 8 13 15 21 13 15 21 9 10 16 9 10 16 11 17 18 11 17 18 11 17 18 1 6 1 6 1 6 14 19 20 14 19 20 14 19 20 3 5 3 5 3 5 25 26 27 25 26 27 25 26 27 2 4 2 4 2 4 0.1933 179.6379 0.2847 179.0568 -0.0053 -178.6839 178.6871 0.0085 89.7257 -146.9076 -30.0244 -88.9897 34.377 151.2603 59.2447 -179.2651 -60.3442 -56.4731 65.0171 -176.0621 176.0343 -61.5787 55.2458 58.1854 -179.4275 -62.603 -65.4852 56.9019 173.7264 -62.5259 116.192 57.0212 -124.261 -179.7482 -1.0303 61.9771 -178.491 -60.934 -60.3864 59.1454 176.7024 -175.8913 -56.3594 61.1976 -118.7297 60.0348 120.0711 -61.1644 4.895 -176.3405 -178.318 -57.9382 61.9156 57.5292 177.9091 -62.2372 -59.7381 60.6418 -179.5045 -3.2608 176.1793 120.2283 -60.3316 -120.7261 58.714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6445 LenP2D= 21527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.97D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00178 0.00242 0.00311 0.00460 0.00505 0.00893 0.01336 0.01863 0.02139 0.02278 0.02297 0.03125 0.03713 0.03934 0.04250 0.04454 0.04619 0.04708 0.05127 0.05199 0.05345 0.05629 0.05705 0.05798 0.06535 0.06789 0.07429 0.08310 0.09114 0.12676 0.14483 0.15334 0.15544 0.15919 0.15998 0.16042 0.16129 0.16204 0.16678 0.18019 0.18920 0.19314 0.20095 0.20815 0.22457 0.23647 0.24653 0.26060 0.26384 0.27310 0.28170 0.29379 0.29888 0.30448 0.32234 0.32932 0.33574 0.33888 0.33961 0.33998 0.34143 0.34214 0.34242 0.34432 0.34857 0.36431 0.37825 0.41054 0.43716 0.44401 0.45112 0.45626 0.49274 0.50825 0.51279 0.54033 0.58714 0.81873 0.89942 0.93439 RFO step: Lambda=-8.14812339D-09. 1 2 0.00034571 0.00000011 0.00000009 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.40636 2.65707 1.88309 2.63367 1.88371 2.36022 2.38359 2.60361 2.76589 1.95197 2.77156 1.93115 1.93879 2.96505 2.91894 2.09173 2.95338 2.09377 2.09091 2.85447 2.08263 2.08748 2.92077 2.89913 2.10044 2.08286 2.08299 2.08773 1.88885 1.91355 2.11554 2.07154 2.09344 2.01819 1.96466 2.00593 1.96426 1.86732 1.91582 1.92516 1.89398 1.89631 2.03518 1.87722 1.88673 1.90566 1.87954 1.87360 2.14931 2.11723 2.01660 1.96674 1.90260 1.90995 1.90088 1.87838 1.90443 1.96154 1.98063 1.83504 1.92598 1.90634 1.84722 1.92553 1.90880 1.93851 1.90795 1.88751 1.89502 2.10854 1.96928 2.20529 2.11843 1.97664 2.18762 -0.02630 3.08334 0.00731 -3.12216 -0.00914 3.12141 -3.07221 0.05834 2.09899 -1.98355 0.02710 -1.12210 1.07855 3.08920 0.77738 2.89466 -1.33394 -1.57685 0.54042 2.59501 -3.14050 -0.99450 1.02353 1.05875 -3.07843 -1.06041 -1.01671 1.12929 -3.13587 -0.55358 2.59884 1.58823 -1.54254 -2.62091 0.53151 0.98532 3.09781 -1.10382 -1.14588 0.96662 3.04817 3.10825 -1.06243 1.01912 1.79032 -1.33835 -0.32316 2.83136 -2.38557 0.76895 3.12558 -1.05846 1.03280 0.89567 2.99482 -1.19711 -1.12809 0.97106 3.06232 0.38739 -2.78765 2.60676 -0.56829 -1.61601 1.49213 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -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 -0.00001 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 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00004 -0.00002 0.00001 0.00013 0.00004 0.00003 -0.00004 0.00005 -0.00004 -0.00003 0.00002 0.00001 0.00005 -0.00003 0.00000 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00001 -0.00010 0.00010 -0.00016 -0.00011 -0.00019 0.00001 -0.00007 -0.00007 0.00004 0.00007 0.00002 0.00005 -0.00002 0.00003 0.00003 -0.00002 -0.00009 0.00003 0.00002 -0.00005 0.00005 0.00003 -0.00003 -0.00001 -0.00014 0.00010 0.00005 0.00002 0.00002 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00003 -0.00004 0.00005 0.00015 -0.00002 -0.00015 0.00000 -0.00011 0.00003 -0.00008 0.00013 0.00017 0.00014 0.00009 0.00013 0.00010 -0.00032 -0.00031 -0.00037 0.00027 0.00028 0.00022 0.00005 0.00012 0.00002 0.00011 0.00017 0.00007 0.00002 0.00009 -0.00001 -0.00018 -0.00007 -0.00019 -0.00008 -0.00007 0.00004 -0.00014 -0.00010 0.00003 -0.00017 -0.00013 0.00000 -0.00008 -0.00004 0.00009 0.00052 0.00038 0.00046 0.00032 0.00042 0.00028 0.00000 -0.00001 -0.00003 -0.00005 -0.00006 -0.00008 0.00002 0.00002 0.00000 -0.00060 -0.00049 -0.00053 -0.00042 -0.00060 -0.00050 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00005 -0.00007 -0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00003 0.00004 -0.00002 0.00000 0.00002 0.00004 0.00007 0.00009 -0.00018 -0.00019 -0.00018 -0.00024 -0.00025 -0.00024 -0.00027 -0.00026 -0.00026 -0.00008 -0.00007 -0.00007 0.00000 -0.00003 -0.00001 -0.00002 -0.00005 -0.00003 -0.00002 -0.00005 -0.00003 0.00003 0.00002 0.00004 0.00002 0.00005 0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00003 0.00006 0.00013 0.00011 0.00012 0.00012 0.00011 0.00012 0.00014 0.00012 0.00013 -0.00015 -0.00013 -0.00015 -0.00013 -0.00017 -0.00015 -0.00005 0.00005 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00005 -0.00005 0.00001 0.00014 0.00005 0.00004 -0.00005 0.00004 -0.00004 -0.00004 0.00002 0.00001 0.00004 -0.00002 0.00000 0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00009 0.00010 -0.00021 -0.00019 -0.00023 0.00000 -0.00005 -0.00009 0.00004 0.00008 0.00002 0.00005 0.00000 0.00004 0.00000 -0.00002 -0.00008 0.00003 0.00001 -0.00004 0.00006 0.00003 -0.00001 -0.00002 -0.00013 0.00007 0.00005 0.00002 0.00003 -0.00002 -0.00005 -0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00007 -0.00005 -0.00001 0.00003 -0.00002 0.00008 0.00019 -0.00004 -0.00015 0.00001 -0.00007 0.00010 0.00002 -0.00005 -0.00002 -0.00004 -0.00015 -0.00012 -0.00014 -0.00059 -0.00057 -0.00063 0.00019 0.00020 0.00015 0.00005 0.00009 0.00001 0.00009 0.00012 0.00004 0.00000 0.00003 -0.00005 -0.00015 -0.00006 -0.00015 -0.00006 -0.00002 0.00006 -0.00014 -0.00011 -0.00001 -0.00017 -0.00014 -0.00004 -0.00007 -0.00003 0.00007 0.00052 0.00040 0.00046 0.00034 0.00045 0.00033 0.00012 0.00010 0.00009 0.00007 0.00005 0.00003 0.00016 0.00014 0.00013 -0.00075 -0.00062 -0.00068 -0.00055 -0.00077 -0.00065 2.40631 2.65712 1.88310 2.63366 1.88373 2.36019 2.38360 2.60366 2.76583 1.95199 2.77170 1.93120 1.93883 2.96500 2.91899 2.09169 2.95334 2.09379 2.09092 2.85451 2.08261 2.08749 2.92080 2.89917 2.10044 2.08286 2.08299 2.08772 1.88882 1.91354 2.11553 2.07145 2.09354 2.01798 1.96447 2.00570 1.96426 1.86727 1.91573 1.92521 1.89406 1.89633 2.03522 1.87722 1.88677 1.90566 1.87953 1.87351 2.14934 2.11724 2.01655 1.96680 1.90263 1.90993 1.90086 1.87825 1.90450 1.96159 1.98065 1.83507 1.92596 1.90629 1.84718 1.92551 1.90878 1.93852 1.90795 1.88754 1.89501 2.10852 1.96935 2.20525 2.11843 1.97668 2.18759 -0.02622 3.08353 0.00727 -3.12231 -0.00912 3.12134 -3.07210 0.05836 2.09894 -1.98357 0.02706 -1.12225 1.07843 3.08906 0.77679 2.89409 -1.33457 -1.57667 0.54063 2.59515 -3.14044 -0.99441 1.02354 1.05884 -3.07831 -1.06036 -1.01671 1.12932 -3.13592 -0.55372 2.59878 1.58808 -1.54260 -2.62093 0.53157 0.98517 3.09771 -1.10382 -1.14606 0.96648 3.04813 3.10819 -1.06246 1.01919 1.79084 -1.33795 -0.32270 2.83170 -2.38512 0.76928 3.12570 -1.05835 1.03289 0.89574 2.99487 -1.19707 -1.12793 0.97120 3.06244 0.38664 -2.78828 2.60608 -0.56884 -1.61678 1.49148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001705 0.000346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.333172e-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 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 10 15 28 14 29 15 14 10 12 22 8 23 24 9 10 16 11 17 18 14 19 20 13 15 21 25 26 27 1.2734 1.4061 0.9965 1.3937 0.9968 1.249 1.2613 1.3778 1.4636 1.0329 1.4666 1.0219 1.026 1.569 1.5446 1.1069 1.5629 1.108 1.1065 1.5105 1.1021 1.1046 1.5456 1.5342 1.1115 1.1022 1.1023 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 15 14 10 10 12 8 8 23 7 7 7 9 9 10 8 8 8 11 11 17 1 1 6 9 9 9 14 14 19 6 6 6 13 13 15 12 12 12 25 25 26 3 3 5 2 2 4 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 28 29 12 22 22 23 24 24 9 10 16 10 16 16 11 17 18 17 18 18 6 8 8 14 19 20 19 20 20 13 15 21 15 21 21 25 26 27 26 27 27 5 11 11 4 12 12 108.2229 109.6385 121.2116 118.6902 119.9452 115.6335 112.5665 114.9312 112.5439 106.9895 109.7685 110.3038 108.5171 108.6505 116.607 107.557 108.1015 109.186 107.6898 107.3491 123.1464 121.3081 115.5424 112.6857 109.011 109.4319 108.9126 107.6234 109.1156 112.388 113.4816 105.1398 110.3506 109.2254 105.8381 110.3246 109.366 111.0684 109.3175 108.1461 108.5767 120.8105 112.8314 126.354 121.3774 113.2533 125.3412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 28 28 29 29 12 12 22 22 10 10 10 22 22 22 23 23 23 24 24 24 7 7 7 10 10 10 16 16 16 7 7 9 9 16 16 8 8 8 17 17 17 18 18 18 9 9 19 19 20 20 6 6 6 15 15 15 21 21 21 6 6 13 13 21 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 14 14 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 4 12 5 11 1 8 1 8 13 15 21 13 15 21 9 10 16 9 10 16 11 17 18 11 17 18 11 17 18 1 6 1 6 1 6 14 19 20 14 19 20 14 19 20 3 5 3 5 3 5 25 26 27 25 26 27 25 26 27 2 4 2 4 2 -1.5067 176.6621 0.419 -178.8867 -0.5235 178.8437 -176.0246 3.3426 120.2633 -113.6489 1.5527 -64.2914 61.7964 176.9979 44.5408 165.8516 -76.4293 -90.347 30.9638 148.6829 -179.9372 -56.9804 58.6441 60.662 -176.3813 -60.7568 -58.2534 64.7034 -179.6721 -31.7177 148.9024 90.9991 -88.3808 -150.1669 30.4532 56.4544 177.4917 -63.2441 -65.6542 55.3831 174.6473 178.0899 -60.8729 58.3914 102.5778 -76.6818 -18.5157 162.2248 -136.6831 44.0574 179.0824 -60.645 59.1749 51.3182 171.5908 -68.5893 -64.6347 55.6378 175.4577 22.1959 -159.7208 149.3562 -32.5604 -92.5906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.0959999999999 AuxInfo=1/0/N:13,9,11,12,8,14,10,15,7,6,3,5,1,2,4/CRV:6.3,7.3,8.3,12.1,13.1,15.1/rA:29O1OOO1O1NNCCC3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s6s8;s9;s6;s12;s3s5s11;s2s4s12;s8;s9;s9;s11;s11;s12;s6;s7;s7;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.727317 0.000000 4.594840 3.242111 0.000000 5.156010 2.261410 5.113359 0.000000 5.464596 5.171447 2.271523 7.195928 0.000000 2.322865 2.624364 3.452197 3.609446 4.735262 0.000000 2.909273 5.758394 5.049406 6.951913 4.770723 3.361243 0.000000 2.419803 4.611538 3.606883 5.983427 3.626336 2.421817 1.464081 0.000000 3.026570 5.428024 3.474493 6.850530 3.038319 3.559708 2.447153 1.535906 0.000000 1.229405 3.897173 3.734152 4.791015 4.563395 1.387129 2.394473 1.525766 2.542854 0.000000 3.538251 4.922756 2.388478 6.396077 2.414653 3.705823 3.828604 2.564119 1.528539 3.050532 0.000000 2.892538 2.421739 4.281069 2.417181 5.946868 1.445188 4.621049 3.805392 4.841652 2.491822 4.798328 0.000000 3.538593 3.486331 5.671879 3.003500 7.142877 2.438951 4.945023 4.544495 5.807736 3.296389 6.056793 1.521176 0.000000 4.502467 4.363570 1.355914 6.218411 1.224426 3.844187 4.418803 3.069078 2.517379 3.676338 1.508440 4.958086 6.253662 0.000000 4.253415 1.354621 4.122654 1.226438 6.090732 2.454318 5.809470 4.803649 5.712938 3.707280 5.339162 1.519470 2.496361 5.139126 0.000000 3.297006 4.173822 3.223990 5.853155 3.140462 2.454789 2.083109 1.095097 2.168616 2.169633 2.859635 3.896737 4.644900 2.785821 4.629952 0.000000 4.039959 6.147437 3.951906 7.752335 2.817741 4.408451 2.701125 2.163029 1.097933 3.483013 2.157111 5.770656 6.672190 2.762589 6.578775 2.475371 0.000000 2.835234 6.142567 4.337146 7.296458 4.023861 4.064813 2.662900 2.173040 1.098138 2.815241 2.135558 5.198098 6.083833 3.443459 6.228209 3.075450 1.761478 0.000000 4.340822 5.886164 3.090341 7.307182 2.727941 4.775000 4.610705 3.506667 2.167585 4.040317 1.095989 5.803447 7.083382 2.113239 6.308638 3.849621 2.489705 2.446137 0.000000 3.017260 4.463839 2.416562 5.639565 3.277433 3.303556 4.149259 2.838079 2.175814 2.732010 1.095596 4.142081 5.481692 2.142190 4.679021 3.260970 3.074440 2.487488 1.754252 0.000000 2.563153 3.115065 4.501903 2.702452 6.235754 2.062445 4.913128 4.074660 4.862241 2.604090 4.714401 1.096509 2.153235 5.132266 2.114182 4.402488 5.891329 5.024662 5.610239 3.877623 0.000000 3.208087 2.301246 3.134384 3.830921 4.283878 1.015728 3.501163 2.521287 3.702018 2.082265 3.811111 2.115049 2.964604 3.569896 2.614430 2.096996 4.364630 4.428375 4.904284 3.630757 2.932882 0.000000 3.862768 6.405301 5.369746 7.789167 4.644207 4.189084 1.019646 2.043944 2.634775 3.297654 4.085490 5.522537 5.869894 4.551005 6.611914 2.369477 2.451918 2.934591 4.743046 4.634166 5.860932 4.153066 0.000000 2.687667 6.361104 5.591708 7.333762 5.368866 3.829975 1.019870 2.049496 2.619600 2.627577 4.038672 4.942672 5.234232 4.921409 6.254266 2.936690 2.975162 2.393406 4.686899 4.255405 5.031342 4.189657 1.626064 0.000000 4.314851 3.938761 6.413668 2.768369 8.057580 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3.258745 4.775807 6.097758 1.948034 4.375045 3.670898 4.571236 5.189704 3.888215 3.393151 5.141742 3.475125 5.892385 6.302202 6.818614 6.646845 6.117763 3.473556 0.000000 0.7682690 0.4081586 0.2981577 -14.02804 -13.97933 -10.05249 -10.04065 -10.00143 -9.96502 -9.94076 -9.91414 -9.90762 -9.89538 -1.05747 -1.04441 -0.97292 -0.96608 -0.95639 -0.86510 -0.82956 -0.73641 -0.72407 -0.65211 -0.63720 -0.60885 -0.57226 -0.55510 -0.53554 -0.49945 -0.48330 -0.45041 -0.44727 -0.44062 -0.42884 -0.41968 -0.41458 -0.40979 -0.39402 -0.38487 -0.37655 -0.36760 -0.36184 -0.35107 -0.34279 -0.33893 -0.33353 -0.32585 -0.31971 -0.31804 -0.29675 -0.28668 -0.25362 -0.23753 -0.22321 -0.21588 -0.18770 -0.05866 -0.04768 -0.02224 0.01103 0.03570 0.05966 0.06835 0.09311 0.10045 0.11608 0.12093 0.12528 0.13476 0.14166 0.14563 0.15403 0.15694 0.16118 0.17327 0.17697 0.18250 0.18757 0.19153 0.20314 0.20410 0.22074 0.22786 0.24286 0.25330 0.26218 0.28357 0.29079 0.29973 0.30616 0.31888 0.32851 0.33983 0.34735 0.36032 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0 0 0 0 0 0 0 204.0959999999999 AuxInfo=1/0/N:13,9,11,12,8,14,10,15,7,6,3,5,1,2,4/CRV:6.3,7.3,8.3,12.1,13.1,15.1/rA:29O1OOO1O1NNCCC3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s6s8;s9;s6;s12;s3s5s11;s2s4s12;s8;s9;s9;s11;s11;s12;s6;s7;s7;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.957669 0.000000 6.178920 5.086517 0.000000 4.964773 2.316397 6.998400 0.000000 4.825692 3.833645 2.309572 5.288107 0.000000 2.332032 2.720592 4.837620 3.670217 2.939289 0.000000 2.738158 5.726267 5.423735 7.146039 4.619586 3.617964 0.000000 2.460006 4.453826 4.228152 6.012220 3.243222 2.473743 1.466646 0.000000 3.312377 4.312601 3.402909 6.311110 3.259051 3.287362 2.525364 1.569037 0.000000 1.273392 3.495792 5.048167 4.727919 3.578242 1.377773 2.420922 1.544639 2.555338 0.000000 4.066119 3.437850 2.420272 5.603744 2.476174 3.263123 3.948331 2.664756 1.562861 3.152059 0.000000 2.838593 2.456399 6.002562 2.475946 4.040321 1.463644 4.842829 3.853622 4.586624 2.475981 4.394598 0.000000 3.960875 3.726933 6.849850 2.907988 4.642424 2.500879 5.681022 4.812464 5.787115 3.574997 5.617295 1.545605 0.000000 4.891955 3.915831 1.393680 5.790822 1.261341 3.447677 4.495672 3.140304 2.558350 3.733937 1.510518 4.623889 5.520572 0.000000 3.879574 1.406063 5.996709 1.248974 4.288622 2.507052 5.939872 4.778165 5.073077 3.532226 4.448844 1.534156 2.528193 4.721668 0.000000 3.289147 4.741907 3.823936 6.162150 2.611748 2.571181 2.115284 1.106898 2.188664 2.169025 2.894481 4.017233 4.704992 2.794310 4.972222 0.000000 4.239817 5.341226 3.283199 7.360361 3.670643 4.240040 2.733181 2.176767 1.107975 3.495568 2.192780 5.607861 6.713288 2.851798 6.126400 2.520739 0.000000 3.114090 4.409446 4.290590 6.438421 4.224678 3.715431 2.754005 2.182873 1.106460 2.777186 2.172025 4.818050 6.160725 3.485489 5.226015 3.089124 1.784094 0.000000 4.923026 4.031104 2.449094 6.304593 3.313068 4.320287 4.710119 3.586489 2.186151 4.145948 1.102080 5.357955 6.634555 2.139017 5.219191 3.871231 2.483469 2.495305 0.000000 3.646912 2.362305 3.227670 4.583585 2.706475 2.735725 4.281876 2.944581 2.193511 2.849217 1.104649 3.597723 4.930476 2.124212 3.448972 3.291526 3.100897 2.486500 1.797825 0.000000 2.290587 2.943091 6.719727 2.926368 4.906885 2.056085 4.740342 4.005425 4.773328 2.470343 4.832059 1.111507 2.180764 5.332243 2.125996 4.413122 5.824603 4.776162 5.743888 4.019106 0.000000 3.238804 2.906992 4.053392 3.986478 1.969789 1.032940 3.903097 2.586882 3.240110 2.081265 2.940735 2.172227 2.885834 2.698240 2.881246 2.301950 4.056853 3.922991 4.013326 2.600279 3.003526 0.000000 3.690777 6.476082 5.435301 8.043828 5.019804 4.502391 1.021919 2.119473 2.710573 3.352691 4.217823 5.793771 6.641085 4.735438 6.817448 2.587696 2.498629 2.948242 4.814706 4.761482 5.730309 4.652565 0.000000 2.256171 5.759573 6.188706 7.074449 5.317407 3.794585 1.025964 2.087714 3.012521 2.454297 4.418017 4.801494 5.709600 5.180210 5.908329 2.943285 3.396281 2.879669 5.141688 4.562140 4.465015 4.316521 1.726507 0.000000 4.652328 4.083337 7.762651 2.614386 5.594875 3.446258 6.642091 5.807407 6.712669 4.467906 6.471862 2.187961 1.102203 6.442063 2.709278 5.775547 7.686251 6.989389 7.436411 5.676096 2.550462 3.884607 7.625084 6.568201 0.000000 3.813195 4.578551 7.247931 3.948055 5.026549 2.761706 5.316513 4.693909 5.900828 3.530724 6.003558 2.175726 1.102273 5.917783 3.476508 4.566087 6.756360 6.280169 7.069535 5.444202 2.477128 3.225961 6.284625 5.316300 1.798238 0.000000 4.682880 3.910965 6.438187 3.181780 4.168107 2.777691 6.028513 5.026164 5.934043 4.029573 5.587120 2.199339 1.104777 5.202063 2.860259 4.693974 6.778899 6.472075 6.597895 4.991364 3.106734 2.751766 6.916639 6.231778 1.787138 1.792047 0.000000 4.870268 0.996487 5.517257 2.371163 4.497832 3.706719 6.665645 5.385693 5.082863 4.476270 4.044727 3.308235 4.441980 4.501043 1.961200 5.668066 6.071833 5.119382 4.435802 2.988627 3.748004 3.819092 7.379802 6.683624 4.623410 5.379759 4.565103 0.000000 6.786188 5.605402 0.996817 7.308380 2.379157 5.223169 5.963352 4.781885 4.198445 5.585103 3.285029 6.353514 7.003896 1.967179 6.378509 4.173053 4.047161 5.162478 3.429929 3.994817 7.171080 4.319487 5.980239 6.794530 7.923762 7.390538 6.450279 6.024798 0.000000 0.6988230 0.4289223 0.3208294 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6478 LenP2D= 21639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.06D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -797.483346920131 -797.297322407628 0.186024512503 -797.734660174166 -0.437337766538 -797.770535381163 -0.035875206996 -797.918804483473 -0.148269102311 -797.928567516042 -0.009763032568 -797.929448173390 -0.000880657348 -797.929666162689 -0.000217989299 -797.929674981291 -0.000008818602 -797.929632789329 0.000042191962 -797.929631487218 0.000001302111 -797.929633307019 -0.000001819801 -797.929633311331 -0.000000004313 -797.929633325273 -0.000000013942 -797.929633327733 -0.000000002460 -797.929633327895 -0.000000000161 -797.929633327922 -0.000000000027 -797.929633327905 0.000000000016 -797.929633328 18 7.953268643152e+02 -4.014577490966e+03 1.349000013904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.84078080e-01 -8.53794525e-01 -6.94409208e-01 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009245073 0.028732738 0.043299055 0.027622636 -0.007703516 -0.019707414 -0.027872461 -0.006737948 0.012197853 -0.035336038 -0.009514718 0.012152549 0.030664310 -0.014011952 -0.032468483 0.012260666 0.004458372 0.003190825 0.002491131 0.010786674 -0.011575026 0.008750826 0.005789190 0.005927707 0.002198905 -0.007693668 0.005409499 0.000292660 -0.036316035 -0.045487437 -0.005785494 -0.007727782 0.008815640 0.005581701 -0.003726152 -0.000590284 -0.014023843 0.008242330 -0.003210436 0.001662885 0.023662727 0.022922429 0.005398046 0.020342144 0.009643680 -0.000661724 -0.004615977 -0.004908385 0.003879940 -0.000508849 -0.005058747 -0.002905444 0.005551271 0.002771705 0.006564269 -0.000676517 0.002177342 -0.004701359 0.001019215 0.001817968 -0.000777932 0.002418816 0.006579343 0.002443072 -0.003046607 -0.001546311 0.006053941 0.000274226 -0.011705100 -0.007129486 0.008234605 0.008795393 -0.005304436 -0.000604700 0.002694509 0.004033643 0.002738260 0.002423008 0.000480946 -0.001240282 -0.005982482 -0.006885391 -0.009116754 0.000211133 0.000249102 -0.009009110 -0.008789534 0.045487437 0.013502509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -797.953798713671 -797.953822294758 -0.000023581087 -797.953822337802 -0.000000043044 -797.953822462455 -0.000000124653 -797.953822500815 -0.000000038360 -797.953822511693 -0.000000010878 -797.953822511991 -0.000000000298 -797.953822511994 -0.000000000002 -797.953822512023 -0.000000000029 -797.953822512 9 7.943725774441e+02 -4.013702728784e+03 1.349318569865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833353 -18.824839 -18.790046 -18.778434 -18.736248 -14.025084 -13.967128 -10.060703 -10.047927 -9.999764 -9.964324 -9.942922 -9.926097 -9.919187 -9.896476 -1.039935 -1.029359 -0.957170 -0.949245 -0.947995 -0.850827 -0.805100 -0.735176 -0.714957 -0.650644 -0.622085 -0.597324 -0.562101 -0.544386 -0.531462 -0.489152 -0.474081 -0.456603 -0.442589 -0.432442 -0.426048 -0.424335 -0.415020 -0.397623 -0.388976 -0.383587 -0.370150 -0.364112 -0.357952 -0.353426 -0.342723 -0.334264 -0.332514 -0.324276 -0.317911 -0.314416 -0.296946 -0.287969 -0.257051 -0.251779 -0.216994 -0.210139 -0.172911 -0.075783 -0.063638 -0.026077 0.018380 0.026585 0.071937 0.086821 0.096091 0.102682 0.108107 0.109608 0.123750 0.132431 0.137693 0.146532 0.151341 0.156887 0.163704 0.167530 0.171022 0.176196 0.181363 0.186266 0.198846 0.200945 0.214937 0.227747 0.237969 0.253595 0.263131 0.271834 0.286128 0.289428 0.303798 0.317852 0.321324 0.331171 0.353524 0.359447 0.364142 0.371234 0.377303 0.388619 0.396891 0.412113 0.418248 0.427345 0.446109 0.451413 0.462615 0.475811 0.486931 0.502707 0.507477 0.535780 0.563219 0.579482 0.606903 0.617424 0.620658 0.628515 0.641762 0.658400 0.683484 0.683908 0.708371 0.746101 0.753525 0.766992 0.784033 0.801076 0.812828 0.821263 0.839613 0.853190 0.870523 0.895518 0.915654 0.919683 0.938228 0.967647 0.976113 0.997059 1.007080 1.018409 1.059123 1.074287 1.093327 1.104064 1.112247 1.132759 1.146203 1.190212 1.206774 1.255809 1.316592 1.340642 1.390577 1.445856 1.492145 1.575110 1.595525 1.652738 1.707948 1.741095 22.351456 22.381694 22.445570 22.563529 22.578247 22.625654 22.635850 22.650571 31.498503 31.514893 41.427841 41.434588 41.505048 41.527720 41.566378 29.116020 29.116222 29.117115 29.116965 29.117772 22.044493 22.048974 15.958192 15.957339 15.957006 15.958090 15.958735 15.955363 15.957778 15.956580 2.510307 2.506621 2.837531 2.604969 2.689237 2.099334 1.764885 1.521760 1.625113 1.674030 1.580077 1.762755 1.724030 1.622531 1.619647 1.487989 1.354764 1.854123 1.401045 1.586584 1.940631 1.787500 1.516414 1.613496 1.708330 1.560236 1.592520 2.003564 1.767675 1.599091 1.525973 1.664657 1.539492 1.422635 1.589295 1.531724 2.352493 2.398657 2.382806 2.356514 2.168144 2.294842 1.705621 2.293220 2.298894 2.162711 1.569166 1.580373 1.320254 1.686687 1.358604 1.363758 1.335609 1.635891 1.911080 1.722547 1.854642 1.730728 1.429098 1.503240 1.373608 1.161642 1.136427 1.263889 1.422122 1.393181 1.895158 1.741387 1.769239 1.947255 1.657413 1.671874 1.558906 1.457011 1.556957 1.519462 1.864109 1.709781 1.673222 1.695146 1.824447 1.842167 2.124091 1.978447 2.204073 2.085898 2.144999 2.529329 1.974972 2.124003 2.229297 2.584786 2.483127 2.764689 2.560853 2.284626 2.644481 2.462139 2.086710 2.586288 2.308354 2.188809 2.303236 2.397504 2.118550 2.567422 2.444006 2.434507 2.432240 2.504995 2.884301 2.799297 2.613749 2.794251 2.648745 2.666192 2.729828 2.958946 2.882621 2.904285 2.935504 2.997456 2.949977 2.833136 2.884557 2.922430 2.891310 2.892787 2.672050 2.843609 2.697804 2.628426 2.949376 2.726862 2.705495 2.774184 2.831590 3.147489 3.198651 3.045617 3.121723 3.391121 3.811695 4.626997 4.740259 5.062759 5.113714 5.223807 57.406311 57.403391 57.404523 57.404184 57.406649 57.379263 57.393270 57.378242 80.072452 80.073505 105.854138 105.855132 105.843860 105.842130 105.842763 7.943725774441D+02 PT6944.900S 2017-07-26T07:26:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N N C C C C C C C C H H H H H H H H H H H H H H -0.238340 -0.411095 -0.384404 -0.214984 -0.226321 -0.378882 -0.515236 -0.306879 -0.447464 0.254580 -0.476934 -0.130303 -0.679965 0.168780 0.156486 0.240568 0.234111 0.236526 0.238073 0.254995 0.288711 0.326488 0.261632 0.272043 0.245322 0.261218 0.211455 0.388718 0.371104 0.00000 -14.02508 -13.96713 -10.06070 -10.04793 -9.99976 -9.96432 -9.94292 -9.92610 -9.91919 -9.89648 -1.03994 -1.02936 -0.95717 -0.94924 -0.94799 -0.85083 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1.00708 1.01841 1.05912 1.07429 1.09333 1.10406 1.11225 1.13276 1.14620 1.19021 1.20677 1.25581 1.31659 1.34064 1.39058 1.44586 1.49214 1.57511 1.59553 1.65274 1.70795 1.74110 22.35146 22.38169 22.44557 22.56353 22.57825 22.62565 22.63585 22.65057 31.49850 31.51489 41.42784 41.43459 41.50505 41.52772 41.56638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83335 -18.82484 -18.79005 -18.77843 -18.73625 -14.02508 -13.96713 -10.06070 -10.04793 -9.99976 -9.96432 -9.94292 -9.92610 -9.91919 -9.89648 -1.03994 -1.02936 -0.95717 -0.94924 -0.94799 -0.85083 -0.80510 -0.73518 -0.71496 -0.65064 -0.62208 -0.59732 -0.56210 -0.54439 -0.53146 -0.48915 -0.47408 -0.45660 -0.44259 -0.43244 -0.42605 -0.42434 -0.41502 -0.39762 -0.38898 -0.38359 -0.37015 -0.36411 -0.35795 -0.35343 -0.34272 -0.33426 -0.33251 -0.32428 -0.31791 -0.31442 -0.29695 -0.28797 -0.25705 -0.25178 -0.21699 -0.21014 -0.17291 -0.07578 -0.06364 -0.02608 0.01838 0.02659 0.07194 0.08682 0.09609 0.10268 0.10811 0.10961 0.12375 0.13243 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142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13251 0.85921 0.97035 0.86123 1.27385 1.06493 1.04137 0.44337 0.31168 0.32799 1.13237 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2.7547 -2.6539 1.0345 -0.4051 86.0412 -94.7177 10.0173 12.0345 16.6687 -19.5799 6.1898 -41.4890 -2.8343 24.8030 -2770.2477 -1408.2130 -500.4811 13.9978 134.7504 44.3409 31.5041 64.3456 -26.1293 -606.3151 -471.2681 -290.8185 40.8451 -1.9761 -16.8911 0 -797.9538225 5.254E-9 1.267E-5 -0.1732197,-1.8748392,2.0480589,-1.9731424,0.7691174,-0.3011832 C01 [X(C8H14N2O5)] 1.2425915 -1.3853771 -0.0999304 @ 0.000015018 -0.000024612 -0.000012963 0.000019278 -0.000010443 0.000009599 -0.000011903 0.000003185 -0.000006888 0.000018798 0.000007079 0.000003551 -0.000015430 0.000003305 -0.000009421 -0.000033718 -0.000010323 0.000001460 -0.000004935 0.000018424 -0.000020129 0.000006319 -0.000039033 -0.000001028 -0.000014899 -0.000008969 -0.000008487 -0.000004793 0.000044359 0.000023371 0.000006256 0.000008920 0.000015369 0.000025924 0.000009301 -0.000007149 -0.000009078 0.000006460 0.000001533 0.000016924 -0.000012817 0.000001536 -0.000036805 0.000009616 0.000004828 -0.000000882 0.000008965 0.000003102 0.000004287 -0.000003340 -0.000001691 0.000009630 -0.000006258 -0.000000750 -0.000000402 -0.000003524 -0.000013584 -0.000001276 -0.000003108 -0.000010904 -0.000000365 -0.000000690 0.000007431 0.000008823 0.000001231 -0.000000369 0.000009776 -0.000006174 0.000004964 0.000006793 -0.000004208 0.000007343 0.000001385 0.000008066 0.000009863 0.000000489 0.000004454 0.000008170 -0.000004336 0.000008161 0.000006315 -0.000001689 -0.000002960 0.000000470 -0.000009187 -0.000005067 -0.000015542 204.0959999999999 AuxInfo=1/0/N:13,9,11,12,8,14,10,15,7,6,3,5,1,2,4/CRV:6.3,7.3,8.3,12.1,13.1,15.1/rA:29O1OOO1O1NNCCC3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s6s8;s9;s6;s12;s3s5s11;s2s4s12;s8;s9;s9;s11;s11;s12;s6;s7;s7;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000100098 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H14N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.0959999999999 0 1 AuxInfo=1/0/N:13,9,11,12,8,14,10,15,7,6,3,5,1,2,4/CRV:6.3,7.3,8.3,12.1,13.1,15.1/rA:29O1OOO1O1NNCCC3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s6s8;s9;s6;s12;s3s5s11;s2s4s12;s8;s9;s9;s11;s11;s12;s6;s7;s7;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8654.inp" -scrdir="/scratch/" chk=000100098-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100098 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000267 0.000061 0.086867 0.025143 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.249162e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1072.0577163692 178 416 178 58 58 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.0959999999999 AuxInfo=1/0/N:13,9,11,12,8,14,10,15,7,6,3,5,1,2,4/CRV:6.3,7.3,8.3,12.1,13.1,15.1/rA:29O1OOO1O1NNCCC3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s6s8;s9;s6;s12;s3s5s11;s2s4s12;s8;s9;s9;s11;s11;s12;s6;s7;s7;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.957670 0.000000 6.178921 5.086516 0.000000 4.964774 2.316398 6.998400 0.000000 4.825693 3.833644 2.309572 5.288107 0.000000 2.332033 2.720591 4.837620 3.670217 2.939289 0.000000 2.738159 5.726267 5.423736 7.146040 4.619587 3.617964 0.000000 2.460006 4.453826 4.228153 6.012221 3.243223 2.473744 1.466646 0.000000 3.312377 4.312600 3.402910 6.311110 3.259051 3.287362 2.525365 1.569037 0.000000 1.273393 3.495792 5.048167 4.727920 3.578242 1.377773 2.420923 1.544638 2.555337 0.000000 4.066120 3.437850 2.420272 5.603745 2.476174 3.263123 3.948331 2.664756 1.562861 3.152059 0.000000 2.838594 2.456399 6.002562 2.475947 4.040320 1.463643 4.842829 3.853622 4.586624 2.475981 4.394598 0.000000 3.960875 3.726933 6.849850 2.907989 4.642424 2.500879 5.681022 4.812464 5.787115 3.574997 5.617296 1.545605 0.000000 4.891956 3.915830 1.393680 5.790822 1.261341 3.447677 4.495672 3.140304 2.558350 3.733936 1.510519 4.623889 5.520572 0.000000 3.879575 1.406064 5.996709 1.248975 4.288621 2.507052 5.939872 4.778166 5.073078 3.532227 4.448845 1.534156 2.528193 4.721668 0.000000 3.289148 4.741907 3.823936 6.162150 2.611748 2.571181 2.115285 1.106898 2.188664 2.169025 2.894481 4.017233 4.704992 2.794310 4.972223 0.000000 4.239817 5.341225 3.283200 7.360361 3.670643 4.240040 2.733181 2.176766 1.107975 3.495567 2.192780 5.607860 6.713288 2.851799 6.126400 2.520739 0.000000 3.114090 4.409445 4.290590 6.438421 4.224678 3.715431 2.754006 2.182873 1.106460 2.777186 2.172025 4.818050 6.160725 3.485490 5.226014 3.089124 1.784095 0.000000 4.923026 4.031104 2.449094 6.304593 3.313068 4.320287 4.710119 3.586489 2.186151 4.145947 1.102079 5.357955 6.634555 2.139017 5.219191 3.871230 2.483469 2.495304 0.000000 3.646912 2.362304 3.227670 4.583585 2.706475 2.735724 4.281876 2.944581 2.193511 2.849216 1.104650 3.597722 4.930476 2.124213 3.448972 3.291526 3.100897 2.486500 1.797825 0.000000 2.290587 2.943092 6.719727 2.926369 4.906885 2.056085 4.740342 4.005426 4.773328 2.470344 4.832059 1.111507 2.180764 5.332244 2.125997 4.413123 5.824603 4.776162 5.743888 4.019106 0.000000 3.238805 2.906992 4.053392 3.986479 1.969789 1.032940 3.903098 2.586882 3.240110 2.081264 2.940735 2.172226 2.885834 2.698239 2.881246 2.301951 4.056853 3.922990 4.013326 2.600278 3.003527 0.000000 3.690778 6.476082 5.435301 8.043829 5.019804 4.502392 1.021919 2.119472 2.710573 3.352691 4.217823 5.793770 6.641085 4.735438 6.817449 2.587696 2.498628 2.948243 4.814706 4.761483 5.730310 4.652565 0.000000 2.256171 5.759573 6.188706 7.074450 5.317407 3.794585 1.025963 2.087713 3.012521 2.454297 4.418017 4.801494 5.709599 5.180210 5.908330 2.943284 3.396280 2.879669 5.141688 4.562140 4.465016 4.316521 1.726507 0.000000 4.652328 4.083337 7.762650 2.614387 5.594875 3.446257 6.642091 5.807407 6.712668 4.467906 6.471862 2.187961 1.102203 6.442062 2.709278 5.775547 7.686250 6.989388 7.436411 5.676095 2.550462 3.884607 7.625084 6.568201 0.000000 3.813195 4.578551 7.247931 3.948055 5.026548 2.761705 5.316513 4.693909 5.900827 3.530724 6.003558 2.175726 1.102272 5.917783 3.476507 4.566087 6.756360 6.280168 7.069535 5.444201 2.477128 3.225961 6.284625 5.316300 1.798238 0.000000 4.682881 3.910965 6.438187 3.181781 4.168107 2.777691 6.028513 5.026165 5.934043 4.029574 5.587120 2.199340 1.104778 5.202062 2.860260 4.693974 6.778899 6.472075 6.597896 4.991364 3.106735 2.751766 6.916639 6.231779 1.787138 1.792047 0.000000 4.870267 0.996487 5.517257 2.371163 4.497831 3.706718 6.665645 5.385693 5.082862 4.476270 4.044727 3.308234 4.441980 4.501043 1.961200 5.668065 6.071832 5.119381 4.435802 2.988626 3.748004 3.819092 7.379802 6.683624 4.623409 5.379759 4.565103 0.000000 6.786189 5.605402 0.996817 7.308381 2.379157 5.223170 5.963353 4.781886 4.198446 5.585103 3.285030 6.353514 7.003896 1.967180 6.378510 4.173053 4.047162 5.162478 3.429929 3.994818 7.171081 4.319487 5.980240 6.794530 7.923762 7.390538 6.450280 6.024798 0.000000 C8H14N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.0959999999999 AuxInfo=1/0/N:13,9,11,12,8,14,10,15,7,6,3,5,1,2,4/CRV:6.3,7.3,8.3,12.1,13.1,15.1/rA:29O1OOO1O1NNCCC3CCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s6s8;s9;s6;s12;s3s5s11;s2s4s12;s8;s9;s9;s11;s11;s12;s6;s7;s7;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6988229 0.4289224 0.3208293 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= 7021 NPrTT= 35868 LenC2= 6478 LenP2D= 21639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.06D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -797.524026638446 -797.628653042669 -0.104626404223 -797.701965582584 -0.073312539914 -797.047824594328 0.654140988256 -797.907916253066 -0.860091658739 -797.947573290900 -0.039657037833 -797.952391417347 -0.004818126447 -797.953585241023 -0.001193823676 -797.953644114047 -0.000058873024 -797.953651183143 -0.000007069096 -797.953823833818 -0.000172650675 -797.953821416086 0.000002417733 -797.953824354494 -0.000002938408 -797.953824349408 0.000000005086 -797.953824377263 -0.000000027855 -797.953824378137 -0.000000000875 -797.953824378540 -0.000000000402 -797.953824378546 -0.000000000007 -797.953824378549 -0.000000000003 -797.953824379 19 7.943724778267e+02 -4.013702323506e+03 1.349318304932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782527. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.73D-15 1.11D-09 XBig12= 1.60D+02 5.49D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.73D-15 1.11D-09 XBig12= 1.10D+02 3.86D+00. 87 vectors produced by pass 2 Test12= 7.73D-15 1.11D-09 XBig12= 2.15D-01 4.24D-02. 87 vectors produced by pass 3 Test12= 7.73D-15 1.11D-09 XBig12= 1.25D-04 9.30D-04. 59 vectors produced by pass 4 Test12= 7.73D-15 1.11D-09 XBig12= 1.64D-08 1.44D-05. 4 vectors produced by pass 5 Test12= 7.73D-15 1.11D-09 XBig12= 1.26D-12 8.32D-08. 1 vectors produced by pass 6 Test12= 7.73D-15 1.11D-09 XBig12= 2.89D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 412 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.791 -2.545 122.429 7.668 -2.043 95.509 224.720 -2.369 206.170 21.029 -18.256 169.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1534.800S 2017-07-26T07:33:27.000+02:00 -18.83336 -18.82486 -18.79007 -18.77844 -18.73625 -14.02507 -13.96713 -10.06071 -10.04794 -9.99976 -9.96433 -9.94292 -9.92609 -9.91918 -9.89648 -1.03994 -1.02937 -0.95718 -0.94925 -0.94800 -0.85082 -0.80510 -0.73517 -0.71496 -0.65064 -0.62209 -0.59732 -0.56210 -0.54439 -0.53146 -0.48915 -0.47408 -0.45660 -0.44259 -0.43244 -0.42605 -0.42434 -0.41502 -0.39763 -0.38898 -0.38359 -0.37015 -0.36411 -0.35795 -0.35343 -0.34272 -0.33427 -0.33251 -0.32428 -0.31791 -0.31442 -0.29695 -0.28798 -0.25706 -0.25178 -0.21699 -0.21014 -0.17292 -0.07579 -0.06365 -0.02608 0.01838 0.02658 0.07193 0.08682 0.09608 0.10267 0.10810 0.10960 0.12374 0.13243 0.13769 0.14653 0.15135 0.15689 0.16370 0.16753 0.17102 0.17619 0.18136 0.18626 0.19883 0.20094 0.21493 0.22774 0.23796 0.25360 0.26311 0.27182 0.28612 0.28940 0.30378 0.31784 0.32132 0.33116 0.35351 0.35943 0.36414 0.37122 0.37729 0.38861 0.39689 0.41210 0.41824 0.42734 0.44611 0.45140 0.46262 0.47581 0.48692 0.50269 0.50746 0.53578 0.56321 0.57946 0.60689 0.61742 0.62067 0.62851 0.64176 0.65837 0.68348 0.68391 0.70837 0.74609 0.75353 0.76701 0.78404 0.80107 0.81281 0.82127 0.83960 0.85317 0.87053 0.89552 0.91565 0.91970 0.93825 0.96764 0.97612 0.99705 1.00709 1.01842 1.05912 1.07429 1.09333 1.10406 1.11226 1.13277 1.14620 1.19021 1.20679 1.25581 1.31659 1.34065 1.39058 1.44586 1.49215 1.57510 1.59552 1.65273 1.70794 1.74108 22.35145 22.38168 22.44557 22.56353 22.57825 22.62565 22.63585 22.65057 31.49850 31.51490 41.42783 41.43457 41.50503 41.52771 41.56638 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N N C C C C C C C C H H H H H H H H H H H H H H -0.286486 -0.424314 -0.396888 -0.224923 -0.282383 -0.395293 -0.602599 -0.208458 -0.423300 0.211644 -0.514177 -0.121307 -0.680418 0.232589 0.174839 0.252964 0.214015 0.241156 0.243841 0.297253 0.290010 0.363914 0.260214 0.313587 0.246592 0.238381 0.217043 0.382799 0.379706 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O N N C C C C C C C C -0.286486 -0.041516 -0.017183 -0.224923 -0.282383 -0.031379 -0.028798 0.044506 0.031871 0.211644 0.026918 0.168702 0.021598 0.232589 0.174839 0.00000 -1.36007610e+00 -1.26825363e+00 -1.22672571e-01 1.35790783e+02 -2.54501515e+00 1.22429293e+02 7.66821264e+00 -2.04302571e+00 9.55085838e+01 -11.5630 -8.8794 -0.0012 -0.0011 -0.0007 11.2952 21.8439 38.5416 41.5131 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7871 38.5131 41.4843 72.0511 84.7311 91.5004 129.9974 145.4058 163.0987 208.0661 217.3063 240.2147 286.5927 302.6064 314.7201 321.4113 358.2481 399.2834 421.6739 465.0929 508.5291 536.8587 551.2183 571.7239 616.0593 637.1574 650.0948 687.8685 703.9001 724.6759 770.8546 783.3887 804.3100 834.4694 901.9888 924.3867 974.2380 1001.6081 1028.5698 1049.4813 1078.1472 1082.9151 1118.0745 1128.9802 1152.2125 1171.1375 1186.1066 1210.4732 1250.3556 1284.7097 1293.4258 1294.7375 1317.5913 1319.9828 1327.9311 1358.8667 1387.8313 1390.4320 1456.7721 1469.5221 1471.1104 1475.5467 1532.0045 1582.9086 1623.4353 1644.4362 1658.1105 2970.6291 2986.8970 2994.0125 3000.7263 3018.9113 3057.1884 3096.2372 3099.4376 3118.7921 3358.1869 3458.4908 3499.6710 3503.6768 3604.5714 4.5991 9.5260 6.8923 7.3156 9.1536 4.5541 4.7385 4.3655 5.2905 1.2258 2.3252 3.0491 1.3756 3.4129 2.8135 4.6633 3.8082 3.4326 3.3531 2.8495 3.8945 3.8044 3.4941 1.4707 1.5058 1.3613 2.5164 3.1072 3.9094 4.0324 2.5957 1.2765 2.8724 2.7023 2.2530 2.5407 2.5419 2.1781 2.3561 4.2386 1.8661 1.7356 2.8935 2.2287 1.5854 1.7124 1.3348 1.5361 2.1989 1.5318 1.5589 1.5109 1.3055 1.4848 1.1641 1.7296 1.6300 1.1989 1.0904 1.0609 1.0956 1.0570 1.8792 1.7032 4.5602 2.1578 8.5291 1.0806 1.0607 1.0845 1.0361 1.0613 1.1017 1.1033 1.0995 1.1013 1.0831 1.0455 1.0638 1.0638 1.0980 0.0013 0.0083 0.0070 0.0224 0.0387 0.0225 0.0472 0.0544 0.0829 0.0313 0.0647 0.1037 0.0666 0.1841 0.1642 0.2838 0.2880 0.3224 0.3513 0.3632 0.5934 0.6460 0.6255 0.2832 0.3367 0.3256 0.6266 0.8662 1.1413 1.2477 0.9088 0.4616 1.0948 1.1087 1.0800 1.2791 1.4215 1.2874 1.4686 2.7506 1.2781 1.1992 2.1312 1.6737 1.2401 1.3838 1.1064 1.3261 2.0254 1.4896 1.5366 1.4922 1.3353 1.5242 1.2095 1.8817 1.8497 1.3656 1.3634 1.3499 1.3970 1.3559 2.5987 2.5144 7.0811 3.4379 13.8160 5.6184 5.5756 5.7276 5.4966 5.6991 6.0668 6.2317 6.2233 6.3116 7.1964 7.3681 7.6763 7.6937 8.4051 0.4967 2.1073 0.5535 4.1835 2.8814 2.6143 1.2194 2.1939 2.9756 0.9565 5.9261 0.4074 71.2777 3.0738 9.1316 5.0863 10.7840 3.5280 5.2588 20.4911 20.5594 42.5526 76.9156 226.0240 88.6611 83.9937 27.3804 53.3120 44.8422 20.7468 21.3774 129.0796 4.7737 15.0509 4.5959 45.1466 23.7925 55.9570 181.0031 9.8054 17.4028 228.2495 7.6963 31.9646 14.6162 28.7255 31.9215 7.0467 72.1536 13.7319 56.8429 16.7379 4.2682 4.7880 7.5860 42.7717 12.9107 27.5364 2.6876 20.6850 18.1820 6.2887 222.9660 181.5808 257.6688 35.9201 268.4662 37.7627 29.3266 30.2652 15.8714 19.2099 20.9834 5.5166 19.9686 13.5456 278.5129 22.7787 28.7242 26.3085 11.5446 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.05 0.01 -0.02 -0.10 0.05 0.08 -0.07 -0.10 -0.06 -0.19 0.19 0.04 -0.01 -0.07 0.01 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