Gaussian 09 GINC-KIMIK2034 CBGUSER 000218160 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.1944999999999 0 1 AuxInfo=1/0/N:9,10,11,13,12,8,7,3,4,5,6,1,2/E:(10,11)/CRV:5.3,7.2,10.1,11.1/rA:25SSOOO1O1N2NCCCC3CHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;;s7s9;s3s9;s7s8;s1s12;s9;s9;s10;s10;s11;s11;s13;s13;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11779.inp" -scrdir="/scratch/" chk=000218160.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000218160 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 32 32 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 13 2 13 4 5 6 11 24 25 10 12 12 22 23 10 11 14 15 16 17 18 19 13 20 21 2.056 1.8174 1.6703 1.43 1.4225 1.4357 0.9742 0.9748 1.4721 1.2977 1.4214 1.0102 1.0212 1.5371 1.5312 1.1053 1.111 1.1138 1.1154 1.1029 1.1086 1.5087 1.111 1.119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 11 2 10 12 12 22 10 10 10 11 11 14 7 7 7 9 9 16 3 3 3 9 9 18 7 7 8 1 1 1 12 12 20 1 2 2 2 2 2 2 3 4 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 4 5 6 5 6 6 24 25 12 22 23 23 11 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 13 13 12 20 21 20 21 21 103.767 98.5121 108.0799 111.1544 106.2299 105.2419 124.3381 110.862 117.1235 122.984 116.9359 117.6138 111.6919 111.7534 109.5696 109.8767 110.6178 108.8979 105.9575 108.3871 111.6266 111.0066 109.9532 109.108 106.7328 110.6371 109.0093 102.8305 112.5178 111.7291 109.663 127.6965 116.9134 115.1276 108.9139 112.295 106.0754 112.6502 110.575 106.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 2 2 2 1 5 6 24 24 24 12 12 12 10 10 22 22 23 23 11 11 11 14 14 14 15 15 15 10 10 10 14 14 14 15 15 15 7 7 7 8 8 8 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 2 2 2 13 13 13 4 4 4 11 11 11 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 4 5 6 12 20 21 25 25 25 9 18 19 9 16 17 8 13 7 13 7 13 7 16 17 7 16 17 7 16 17 3 18 19 3 18 19 3 18 19 1 20 21 1 20 21 -104.1741 6.0775 145.7694 81.3253 -44.1583 -159.6394 -126.8914 121.3688 -12.1207 60.4534 -63.7811 179.8933 179.5481 58.3076 -60.6394 5.7946 179.5831 -30.6551 155.4623 -167.851 18.2663 -65.0769 57.1901 173.9291 171.9514 -65.7816 50.9574 55.9251 178.1921 -65.0688 -175.761 -53.5583 70.3141 -53.3872 68.8155 -167.3122 62.6701 -175.1272 -51.2548 86.1379 -148.5854 -30.0471 -99.2883 25.9884 144.5267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 150 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 25 25 25 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= 6105 NPrTT= 29710 LenC2= 5358 LenP2D= 16922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.83D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00279 0.00359 0.00490 0.00643 0.00868 0.01190 0.01326 0.01443 0.01878 0.03194 0.03590 0.04444 0.04787 0.04849 0.04964 0.05801 0.05868 0.06029 0.07155 0.07680 0.08197 0.11088 0.11683 0.11832 0.12118 0.12233 0.13491 0.13891 0.14120 0.14489 0.16024 0.16199 0.16479 0.16748 0.18497 0.19852 0.21257 0.21894 0.22079 0.22411 0.22650 0.24487 0.25104 0.25770 0.26229 0.27974 0.29319 0.29464 0.31414 0.32116 0.32218 0.32356 0.32591 0.32705 0.33040 0.33209 0.33644 0.35516 0.39659 0.44003 0.45281 0.49274 0.50857 0.52404 0.55504 0.67467 0.70985 1.05785 RFO step: Lambda=-4.98378754D-07. 1 2 3 0.00186956 0.00000139 0.00000000 0.00000107 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 4.66413 3.57164 3.50125 3.08241 3.05426 2.78098 1.87227 1.89742 2.79951 2.49276 2.61703 1.92423 1.94532 2.91294 2.90907 2.09847 2.08882 2.11178 2.10613 2.10389 2.07980 2.85428 2.08769 2.08514 1.67906 1.67552 1.84439 2.08342 1.89332 1.87318 2.05103 1.90077 1.86667 2.07372 2.10767 2.09264 2.07840 1.95561 1.90373 1.90679 1.91941 1.89657 1.88017 1.91575 1.92610 1.94324 1.90799 1.90854 1.86127 1.96413 1.93469 1.83187 1.92283 1.91368 1.89342 2.22946 2.04354 2.01015 1.95594 1.88521 1.82862 1.96591 1.91042 1.91246 -2.24257 -0.30295 2.05529 1.66747 -0.50810 -2.54580 -2.63392 1.75108 -0.48148 1.04216 -1.12001 3.12233 -3.09899 1.08020 -0.98321 -0.03196 3.11936 -0.04838 3.08365 -3.08750 0.04453 -1.08700 1.02794 3.05967 3.06677 -1.10148 0.93026 1.01572 3.13066 -1.12079 3.07566 -1.03879 1.04384 -1.08710 1.08163 -3.11892 0.96701 3.13575 -1.06480 1.69207 -2.46098 -0.32879 -1.44102 0.68910 2.82130 -0.00008 -0.00006 0.00031 0.00002 -0.00015 0.00010 0.00002 0.00003 -0.00003 -0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00003 0.00004 0.00001 -0.00002 0.00002 -0.00002 -0.00003 -0.00018 -0.00013 0.00006 -0.00001 0.00000 0.00005 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00007 -0.00008 -0.00006 0.00002 0.00004 0.00000 0.00003 -0.00002 0.00000 -0.00004 0.00002 -0.00005 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00005 -0.00002 -0.00001 -0.00004 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00068 0.00007 0.00090 -0.00016 -0.00023 0.00017 0.00001 0.00001 -0.00008 -0.00002 0.00000 0.00001 0.00013 -0.00006 0.00001 -0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00003 -0.00001 -0.00010 0.00001 -0.00012 0.00071 0.00014 -0.00089 -0.00008 0.00037 -0.00004 -0.00007 -0.00027 0.00000 -0.00001 -0.00005 -0.00007 0.00001 0.00001 -0.00006 -0.00001 0.00007 -0.00002 -0.00005 0.00022 -0.00022 -0.00009 0.00021 -0.00006 -0.00001 0.00000 -0.00018 0.00014 0.00002 0.00001 0.00005 0.00004 -0.00009 -0.00013 0.00016 -0.00018 0.00004 0.00005 0.00004 -0.00046 -0.00028 -0.00106 -0.00058 -0.00066 -0.00069 0.00215 0.00175 0.00160 -0.00036 -0.00053 -0.00044 -0.00131 -0.00130 -0.00123 0.00005 0.00065 -0.00064 -0.00123 0.00085 0.00026 -0.00027 -0.00009 -0.00009 -0.00026 -0.00009 -0.00009 -0.00021 -0.00004 -0.00004 0.00034 0.00044 0.00055 0.00036 0.00045 0.00056 0.00037 0.00046 0.00057 -0.00037 -0.00022 -0.00010 0.00015 0.00030 0.00042 -0.00017 -0.00012 0.00077 0.00006 -0.00017 0.00012 0.00002 0.00005 0.00001 -0.00004 -0.00002 0.00001 -0.00006 0.00002 -0.00010 0.00004 -0.00004 -0.00008 0.00009 0.00001 0.00000 0.00011 0.00002 -0.00007 -0.00018 -0.00103 0.00051 0.00013 0.00004 0.00009 0.00003 0.00003 0.00007 -0.00001 -0.00001 0.00002 -0.00005 -0.00003 0.00010 -0.00002 -0.00007 0.00000 0.00001 -0.00003 -0.00046 0.00050 -0.00002 0.00002 -0.00001 0.00000 -0.00006 0.00008 -0.00011 0.00014 -0.00005 -0.00004 0.00011 -0.00008 -0.00022 0.00002 0.00031 0.00001 0.00002 -0.00012 -0.00090 -0.00109 -0.00037 0.00077 0.00089 0.00086 -0.00180 -0.00196 -0.00208 -0.00030 -0.00012 -0.00008 -0.00016 0.00018 0.00017 -0.00138 -0.00101 -0.00027 -0.00064 0.00012 -0.00024 0.00107 0.00047 0.00046 0.00111 0.00051 0.00050 0.00104 0.00045 0.00043 0.00036 0.00020 0.00016 0.00042 0.00027 0.00023 0.00040 0.00024 0.00020 -0.00003 -0.00016 -0.00029 0.00030 0.00017 0.00004 -0.00085 -0.00005 0.00167 -0.00010 -0.00040 0.00029 0.00003 0.00005 -0.00007 -0.00006 -0.00002 0.00002 0.00008 -0.00004 -0.00010 0.00002 -0.00004 -0.00004 0.00008 -0.00001 -0.00002 0.00010 -0.00008 -0.00006 -0.00030 -0.00032 0.00064 -0.00076 -0.00004 0.00046 -0.00002 -0.00004 -0.00020 -0.00001 -0.00002 -0.00003 -0.00012 -0.00002 0.00012 -0.00008 -0.00008 0.00007 -0.00001 -0.00008 -0.00024 0.00027 -0.00011 0.00023 -0.00007 -0.00001 -0.00006 -0.00009 0.00003 0.00017 -0.00004 0.00001 0.00015 -0.00017 -0.00035 0.00019 0.00013 0.00005 0.00007 -0.00008 -0.00137 -0.00137 -0.00143 0.00019 0.00023 0.00017 0.00034 -0.00022 -0.00048 -0.00066 -0.00065 -0.00052 -0.00147 -0.00113 -0.00106 -0.00133 -0.00036 -0.00092 -0.00187 0.00097 0.00002 0.00081 0.00039 0.00037 0.00084 0.00042 0.00041 0.00083 0.00041 0.00040 0.00070 0.00064 0.00071 0.00078 0.00072 0.00079 0.00077 0.00071 0.00078 -0.00040 -0.00038 -0.00039 0.00045 0.00047 0.00045 4.66328 3.57159 3.50292 3.08232 3.05386 2.78127 1.87230 1.89747 2.79943 2.49270 2.61701 1.92425 1.94540 2.91291 2.90897 2.09849 2.08878 2.11174 2.10621 2.10388 2.07978 2.85438 2.08761 2.08508 1.67875 1.67520 1.84503 2.08266 1.89328 1.87364 2.05102 1.90073 1.86647 2.07371 2.10766 2.09260 2.07828 1.95559 1.90385 1.90671 1.91933 1.89665 1.88016 1.91567 1.92586 1.94352 1.90788 1.90877 1.86120 1.96412 1.93463 1.83178 1.92285 1.91384 1.89338 2.22947 2.04370 2.00998 1.95559 1.88539 1.82875 1.96596 1.91049 1.91238 -2.24393 -0.30432 2.05386 1.66766 -0.50787 -2.54563 -2.63358 1.75086 -0.48196 1.04151 -1.12065 3.12181 -3.10046 1.07907 -0.98428 -0.03329 3.11900 -0.04930 3.08177 -3.08652 0.04455 -1.08619 1.02832 3.06004 3.06761 -1.10106 0.93066 1.01655 3.13107 -1.12040 3.07636 -1.03815 1.04455 -1.08632 1.08235 -3.11813 0.96778 3.13645 -1.06403 1.69168 -2.46136 -0.32918 -1.44058 0.68957 2.82175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000047 0.005900 0.001870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.478397e-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 R22 R23 R24 1 1 2 2 2 3 3 4 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 13 2 13 4 5 6 11 24 25 10 12 12 22 23 10 11 14 15 16 17 18 19 13 20 21 2.4682 1.89 1.8528 1.6311 1.6162 1.4716 0.9908 1.0041 1.4814 1.3191 1.3849 1.0183 1.0294 1.5415 1.5394 1.1105 1.1054 1.1175 1.1145 1.1133 1.1006 1.5104 1.1048 1.1034 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 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 2 1 1 1 4 4 5 11 2 10 12 12 22 10 10 10 11 11 14 7 7 7 9 9 16 3 3 3 9 9 18 7 7 8 1 1 1 12 12 20 1 2 2 2 2 2 2 3 4 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 4 5 6 5 6 6 24 25 12 22 23 23 11 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 13 13 12 20 21 20 21 21 96.2028 96.0 105.6755 119.3713 108.4793 107.3255 117.5156 108.9061 106.9525 118.8154 120.7607 119.8992 119.0835 112.0482 109.0756 109.2511 109.9742 108.6657 107.726 109.7646 110.3573 111.3397 109.3197 109.3513 106.6427 112.5362 110.8495 104.9584 110.1698 109.6457 108.4852 127.7385 117.0865 115.1729 112.0669 108.0145 104.7722 112.6382 109.4591 109.5761 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 13 13 13 2 2 2 1 5 6 24 24 24 12 12 12 10 10 22 22 23 23 11 11 11 14 14 14 15 15 15 10 10 10 14 14 14 15 15 15 7 7 7 8 8 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 2 2 2 13 13 13 4 4 4 11 11 11 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 4 5 6 12 20 21 25 25 25 9 18 19 9 16 17 8 13 7 13 7 13 7 16 17 7 16 17 7 16 17 3 18 19 3 18 19 3 18 19 1 20 21 1 20 -128.4896 -17.3578 117.7595 95.5391 -29.1118 -145.8636 -150.9125 100.3295 -27.5869 59.7116 -64.1718 178.8965 -177.559 61.8906 -56.334 -1.831 178.726 -2.7722 176.6799 -176.9004 2.5516 -62.2803 58.8964 175.3063 175.7132 -63.1101 53.2998 58.1967 179.3734 -64.2167 176.2222 -59.5185 59.8077 -62.2863 61.973 -178.7008 55.4058 179.6651 -61.0087 96.9487 -141.0039 -18.8384 -82.5646 39.4828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 216.1944999999999 AuxInfo=1/0/N:9,10,11,13,12,8,7,3,4,5,6,1,2/E:(10,11)/CRV:5.3,7.2,10.1,11.1/rA:25SSOOO1O1N2NCCCC3CHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;;s7s9;s3s9;s7s8;s1s12;s9;s9;s10;s10;s11;s11;s13;s13;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056028 0.000000 6.499474 8.012858 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5.743740 8.052468 2.153704 2.850024 2.181008 1.114515 3.510792 2.729061 4.152206 2.461248 2.533128 1.790076 0.000000 5.768256 7.633239 2.138101 7.463000 7.639488 9.104226 3.391362 5.130412 2.188879 2.806835 1.113330 4.461038 5.466830 2.541346 3.092339 2.579129 3.798416 0.000000 4.942286 7.105483 2.052586 7.323253 7.193284 8.446522 2.651273 4.908047 2.172625 2.795831 1.100584 3.833388 4.482045 3.092738 2.498181 3.139185 3.826723 1.796604 0.000000 2.466612 2.976880 7.419489 4.447592 2.576160 4.011186 3.273087 2.648019 5.708175 4.533977 6.165543 2.187788 1.104758 6.616032 5.689009 4.932957 4.663825 6.480931 5.529410 0.000000 2.419343 4.175749 6.041858 5.358726 4.198724 5.190437 2.508492 3.348875 4.756354 3.977932 4.951145 2.146925 1.103410 5.803333 4.611690 4.554170 4.413365 5.436288 4.142475 1.804127 0.000000 4.326307 4.605779 6.399332 4.814890 3.699442 6.175367 2.718641 1.018258 4.151217 2.617906 4.983671 2.096947 3.393430 4.556321 4.673329 2.411566 2.407106 4.901275 5.004559 3.649397 4.210218 0.000000 3.363162 3.024404 7.500519 3.657564 1.954198 4.515044 3.326092 1.029421 5.423453 3.915519 6.069523 2.097345 2.584887 6.042206 5.776870 3.862804 3.838954 6.057216 5.790597 2.436818 3.630059 1.765106 0.000000 7.743803 9.737792 0.990762 9.778280 9.612476 11.175251 4.867834 6.933227 2.689420 4.131641 2.022911 6.149523 7.114877 2.558363 2.988683 4.355769 4.807663 2.429529 2.883551 8.076635 6.810513 6.662099 7.933635 0.000000 4.104270 2.350707 10.212595 1.004069 3.307240 2.752572 6.733884 5.145624 8.820830 7.489322 8.811858 5.654327 5.293071 9.498873 9.380479 7.022123 7.828605 8.436186 8.320973 5.208683 6.235305 5.656548 4.429886 10.767686 0.000000 1.3880982 0.2065853 0.1970951 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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 29710 LenC2= 5190 LenP2D= 16202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.40D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 163 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1402.44052501767 -1402.07065841147 0.369866606201 -1402.78129871929 -0.710640307814 -1402.85298848236 -0.071689763071 -1403.02130980454 -0.168321322180 -1403.06193101746 -0.040621212925 -1403.06699241601 -0.005061398545 -1403.06805916276 -0.001066746750 -1403.06826973515 -0.000210572391 -1403.06827939415 -0.000009659000 -1403.06844994919 -0.000170555046 -1403.06844842811 0.000001521084 -1403.06845061440 -0.000002186294 -1403.06845062717 -0.000000012766 -1403.06845065783 -0.000000030660 -1403.06845065918 -0.000000001351 -1403.06845065928 -0.000000000101 -1403.06845065937 -0.000000000092 -1403.06845065939 -0.000000000021 -1403.06845066 19 1.400249843280e+03 -5.528394090220e+03 1.617827256904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13701122e-02 1.03049761e+00 -1.09804669e+00 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 16 16 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.046639728 -0.066532253 0.048035295 -0.102956217 -0.039433975 -0.027354914 -0.013628748 -0.021639721 0.011138314 -0.040602621 0.005532184 -0.052396074 0.011913136 0.206188366 0.033852103 0.183955281 -0.123104029 0.004702897 -0.005307797 -0.007947138 0.000990981 0.003268951 -0.016178502 0.002623945 0.004236341 0.002998311 0.003237996 -0.000136374 0.006098903 0.003880755 0.004873371 -0.001453377 0.007458436 -0.004541083 0.024865032 0.002108657 -0.007834205 0.024149720 0.018519440 -0.001655809 -0.000105513 -0.004941325 0.003126494 -0.000443846 -0.002824804 0.000085363 -0.000346398 -0.001448331 0.002105029 -0.000183405 -0.000427839 0.007369479 0.004190638 -0.004712610 0.002455320 0.007452615 -0.005040193 0.000611063 -0.004824230 -0.005085653 0.003249174 -0.001088343 -0.011949707 -0.010996915 0.004872312 -0.007338655 0.004848401 -0.000547827 0.004962662 -0.009380409 0.005743914 -0.008354418 0.011582503 -0.008263438 -0.009636958 0.206188366 0.040526002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1403.18277724168 -1403.18281798467 -0.000040742984 -1403.18277617953 0.000041805140 -1403.18281831442 -0.000042134897 -1403.18281909122 -0.000000776794 -1403.18282068460 -0.000001593379 -1403.18282076143 -0.000000076833 -1403.18282076835 -0.000000006924 -1403.18282076862 -0.000000000261 -1403.18282076871 -0.000000000091 -1403.18282076873 -0.000000000025 -1403.18282076876 -0.000000000031 -1403.18282076873 0.000000000029 -1403.18282077 13 1.398300209029e+03 -5.377485214573e+03 1.544186329030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 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 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 -88.329740 -88.139833 -18.827363 -18.816768 -18.815430 -18.751318 -14.034071 -13.995809 -9.995797 -9.963042 -9.938484 -9.933592 -9.898439 -7.920139 -7.738007 -5.940137 -5.939370 -5.936238 -5.763270 -5.757373 -5.745780 -1.023284 -0.942041 -0.925542 -0.916519 -0.893655 -0.810063 -0.751781 -0.706356 -0.666559 -0.627806 -0.597232 -0.547829 -0.532490 -0.508929 -0.495104 -0.468321 -0.460653 -0.449158 -0.443610 -0.416378 -0.404909 -0.398319 -0.386309 -0.376083 -0.370325 -0.362506 -0.325904 -0.314529 -0.308503 -0.305131 -0.299924 -0.288834 -0.284848 -0.276296 -0.267128 -0.242349 -0.218924 -0.217125 -0.209178 -0.197634 -0.120114 -0.064827 -0.057238 -0.016634 0.016811 0.033237 0.038846 0.053820 0.084641 0.100771 0.115035 0.125621 0.131341 0.140575 0.146179 0.151178 0.162026 0.165188 0.179564 0.183541 0.220356 0.225678 0.232461 0.260024 0.262985 0.282185 0.289261 0.294711 0.312966 0.327249 0.336604 0.355656 0.376099 0.386409 0.389484 0.413467 0.416226 0.418776 0.441411 0.460462 0.464735 0.470115 0.484364 0.518572 0.523552 0.527931 0.548315 0.578942 0.588621 0.604667 0.616542 0.643763 0.663798 0.672569 0.683154 0.690376 0.709961 0.740273 0.754501 0.774370 0.779128 0.797307 0.822499 0.831771 0.846183 0.861652 0.883263 0.896175 0.950204 0.953955 0.968469 0.999304 1.011972 1.057160 1.077321 1.090511 1.106869 1.126808 1.178635 1.206963 1.237290 1.248307 1.323590 1.355725 1.391077 1.452948 1.516068 1.645421 4.968785 5.007961 5.013659 5.094173 5.102922 5.151316 7.072143 7.298180 22.401476 22.485985 22.579074 22.585323 22.647257 31.447710 31.537270 41.316405 41.357963 41.412338 41.489159 191.262300 191.523222 121.098423 121.096457 29.119143 29.118483 29.118717 29.119190 22.046138 22.046745 15.957812 15.955295 15.958532 15.960209 15.956770 18.407614 18.396352 17.470230 17.475505 17.479032 17.455297 17.462574 17.478404 2.608917 2.781855 2.877135 2.544272 1.862048 1.985685 1.809916 1.655086 2.544046 2.240890 1.954353 1.616001 1.494498 1.548257 2.062466 1.360808 1.859684 1.386635 2.537732 1.334981 1.242616 1.401688 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-0.13801 0.01115 -0.00890 0.18990 0.01671 0.10860 0.00016 0.11078 0.06252 -0.06318 0.02951 -0.01150 -0.01709 -0.14085 0.00783 -0.00147 0.00006 0.00081 0.00392 -0.00031 -0.00045 0.00158 -0.06213 0.02788 -0.03403 -0.00001 -0.02815 0.00295 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74121 1.22709 0.98067 1.00638 1.11532 0.88540 1.78924 1.79325 1.80746 0.21391 0.21284 0.20980 0.55487 0.61393 0.81112 0.51765 0.55665 0.82735 0.74119 1.22716 0.97959 1.00510 1.18820 0.58311 1.79708 1.79609 1.79397 0.20923 0.20944 0.21069 0.69454 0.68289 0.64336 0.41193 0.38268 0.47929 1.13238 0.85948 0.94859 0.90699 0.95641 1.22891 1.24488 0.21196 0.48285 0.46745 1.13269 0.85914 0.96968 0.96333 1.08553 1.29979 0.94200 0.37878 0.56595 0.35375 1.13284 0.85894 0.97885 1.01313 1.19084 0.87249 1.19944 0.47836 0.29906 0.50301 1.13292 0.85883 0.98938 1.01259 0.88014 1.21424 1.14722 0.30879 0.47862 0.45960 1.15980 0.83029 0.88619 0.74613 0.91573 1.01604 0.97109 -0.02871 0.30954 0.26490 1.15912 0.83130 0.82375 0.74787 1.02009 1.06198 1.05532 0.25900 0.34800 0.33333 1.17431 0.81417 0.72852 0.61362 0.86440 0.86766 0.92857 0.14840 0.07204 0.20102 1.17432 0.81427 0.73059 0.65683 0.85241 0.90518 0.87865 0.08583 0.19036 0.16655 1.17443 0.81428 0.74483 0.59577 0.76556 0.86936 0.94240 0.08580 0.10526 0.20984 1.17447 0.81427 0.78183 0.23808 0.90475 0.80316 0.82357 -0.04389 0.09343 0.08248 1.17432 0.81412 0.71783 0.87836 0.88913 0.86819 0.90104 0.21770 0.19926 0.21142 0.51296 0.30854 0.50963 0.25693 0.50874 0.28435 0.51078 0.27039 0.51515 0.31398 0.51410 0.23401 0.49912 0.19431 0.49762 0.16834 0.49317 0.16502 0.47062 0.15442 0.49237 0.18098 0.47167 0.14378 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 S S O O O O N N C C C C C H H H H H H H H H H H H 0.135860 0.964463 -0.439908 -0.550638 -0.526974 -0.482324 -0.071003 -0.639748 -0.412701 -0.454984 -0.307532 0.327845 -0.871363 0.178497 0.233439 0.206910 0.218825 0.170864 0.251884 0.306565 0.334048 0.341810 0.374963 0.326645 0.384556 0.00000 -3.51404038e-01 1.28320745e+00 -1.13247474e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8932 3.2616 -2.8785 4.4409 -100.2122 -99.1203 -88.8629 -13.2576 1.2296 -0.9441 -4.1471 -3.0551 7.2022 -13.2576 1.2296 -0.9441 -132.2566 22.0202 -12.8542 -11.5422 47.9843 -114.7396 -13.0206 6.8206 -13.7017 -6.9950 -5558.8806 -741.0301 -383.1965 -413.1601 -61.1055 -279.9203 6.7635 -8.6350 18.8108 -1259.3313 -919.9748 -182.1797 81.6134 21.5609 -52.2993 0 -1403.1828208 3.12E-9 7.211E-5 -3.0832616,-2.2714258,5.3546874,-9.8566982,0.9141412,-0.7018907 C01 [X(C5H12N2O4S2)] -0.351404 1.2832075 -1.1324747 @ 0.000021501 -0.000000042 -0.000056462 0.000093115 0.000069240 0.000406826 -0.000069862 -0.000038213 0.000008294 -0.000070847 -0.000076972 -0.000284305 0.000002905 0.000006482 -0.000008444 -0.000146593 0.000000945 -0.000049740 0.000044229 -0.000054148 -0.000116638 0.000027787 -0.000024347 0.000053215 0.000020685 -0.000027573 0.000003729 -0.000005605 0.000055269 0.000079179 0.000072597 0.000078544 -0.000010966 -0.000105543 0.000033280 0.000040636 0.000098678 -0.000067317 0.000011263 -0.000014678 0.000005517 0.000001799 0.000012022 0.000008414 -0.000014267 0.000019139 -0.000003252 0.000041501 -0.000006870 0.000050368 -0.000009903 0.000011262 0.000013732 -0.000016391 -0.000018843 -0.000000704 -0.000029209 -0.000017678 -0.000034781 0.000007452 0.000012859 0.000011082 -0.000013508 0.000014193 -0.000004644 -0.000010869 0.000001059 -0.000007794 -0.000001898 -0.000021842 0.000020513 -0.000015189 0.000026330 -0.000013599 -0.000016103 216.1944999999999 AuxInfo=1/0/N:9,10,11,13,12,8,7,3,1;4,5,6,2/E:;(2,3)/CRV:5.3,7.2,9.1;2.1,3.1,4.3/rA:25S1S3OOO1O1N2NCCCC3CHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;s7s9;s3s9;s7s8;s1s12;s9;s9;s10;s10;s11;s11;s13;s13;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000218160 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C5H12N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1944999999999 0 1 AuxInfo=1/0/N:9,10,11,13,12,8,7,3,1;4,5,6,2/E:;(2,3)/CRV:5.3,7.2,9.1;2.1,3.1,4.3/rA:25S1S3OOO1O1N2NCCCC3CHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;s7s9;s3s9;s7s8;s1s12;s9;s9;s10;s10;s11;s11;s13;s13;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16552.inp" -scrdir="/scratch/" chk=000218160-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 000218160 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 32 32 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000486 0.000112 0.096511 0.034165 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.132102e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.8158797235 170 384 170 60 60 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 25 25 25 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 0 216.1944999999999 AuxInfo=1/0/N:9,10,11,13,12,8,7,3,1;4,5,6,2/E:;(2,3)/CRV:5.3,7.2,9.1;2.1,3.1,4.3/rA:25S1S3OOO1O1N2NCCCC3CHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;s7s9;s3s9;s7s8;s1s12;s9;s9;s10;s10;s11;s11;s13;s13;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.468150 0.000000 6.990080 9.098110 0.000000 3.237372 1.852783 9.217624 0.000000 3.305738 1.631143 9.073365 2.830061 0.000000 3.552054 1.616243 10.478347 2.797963 2.776470 0.000000 3.592182 5.205061 4.319536 5.750031 4.873538 6.643851 0.000000 3.458934 3.779496 6.532174 4.277174 2.930809 5.321869 2.427790 0.000000 5.877185 7.572054 2.504403 7.830134 7.188384 9.060254 2.472887 4.403124 0.000000 4.865830 6.246832 3.867560 6.518478 5.738315 7.781238 1.481435 2.888157 1.541464 0.000000 5.733378 7.721689 1.471632 7.814911 7.658976 9.152900 2.999153 5.108163 1.539413 2.554887 0.000000 2.828173 4.008005 5.606572 4.707329 3.559034 5.466505 1.319114 1.384874 3.708379 2.412157 4.240838 0.000000 1.890029 3.266809 6.423877 4.410165 3.170995 4.470616 2.415752 2.445136 4.874262 3.792964 5.166657 1.510419 0.000000 6.841950 8.389130 2.789533 8.527438 7.902381 9.923396 3.427661 5.013920 1.110461 2.174413 2.184217 4.556088 5.839934 0.000000 6.146243 7.901490 2.713992 8.389275 7.469640 9.312491 2.700414 4.789761 1.105358 2.172898 2.163513 3.944870 4.927378 1.789518 0.000000 4.891473 6.115200 4.177594 6.070360 5.685180 7.704580 2.143660 2.889385 2.182826 1.117503 2.790832 2.751799 4.173027 2.526642 3.095231 0.000000 5.470303 6.525251 4.678156 6.902787 5.743740 8.052468 2.153705 2.850024 2.181007 1.114515 3.510792 2.729061 4.152206 2.461248 2.533127 1.790076 0.000000 5.768256 7.633239 2.138101 7.463000 7.639487 9.104226 3.391362 5.130411 2.188879 2.806834 1.113330 4.461038 5.466830 2.541346 3.092338 2.579129 3.798415 0.000000 4.942287 7.105484 2.052585 7.323253 7.193284 8.446522 2.651273 4.908047 2.172625 2.795831 1.100584 3.833388 4.482045 3.092738 2.498180 3.139185 3.826723 1.796603 0.000000 2.466612 2.976880 7.419490 4.447592 2.576160 4.011186 3.273088 2.648019 5.708175 4.533977 6.165544 2.187789 1.104759 6.616033 5.689009 4.932957 4.663826 6.480932 5.529411 0.000000 2.419343 4.175749 6.041858 5.358726 4.198725 5.190437 2.508492 3.348875 4.756354 3.977932 4.951146 2.146926 1.103410 5.803333 4.611690 4.554170 4.413365 5.436288 4.142475 1.804128 0.000000 4.326307 4.605780 6.399333 4.814890 3.699442 6.175368 2.718642 1.018259 4.151217 2.617906 4.983672 2.096948 3.393430 4.556321 4.673328 2.411565 2.407106 4.901275 5.004559 3.649397 4.210219 0.000000 3.363162 3.024404 7.500519 3.657564 1.954198 4.515044 3.326092 1.029421 5.423453 3.915519 6.069523 2.097346 2.584887 6.042206 5.776870 3.862804 3.838955 6.057216 5.790597 2.436818 3.630059 1.765106 0.000000 7.743803 9.737792 0.990762 9.778280 9.612476 11.175251 4.867834 6.933227 2.689421 4.131640 2.022911 6.149523 7.114877 2.558363 2.988683 4.355770 4.807663 2.429529 2.883551 8.076635 6.810513 6.662099 7.933635 0.000000 4.104270 2.350707 10.212595 1.004069 3.307240 2.752571 6.733885 5.145624 8.820830 7.489323 8.811859 5.654328 5.293071 9.498873 9.380479 7.022124 7.828606 8.436187 8.320974 5.208683 6.235306 5.656549 4.429886 10.767686 0.000000 C5H12N2O4S2 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 0 216.1944999999999 AuxInfo=1/0/N:9,10,11,13,12,8,7,3,1;4,5,6,2/E:;(2,3)/CRV:5.3,7.2,9.1;2.1,3.1,4.3/rA:25S1S3OOO1O1N2NCCCC3CHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;s7s9;s3s9;s7s8;s1s12;s9;s9;s10;s10;s11;s11;s13;s13;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3880985 0.2065853 0.1970951 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= 6105 NPrTT= 29710 LenC2= 5190 LenP2D= 16202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.40D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 163 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1402.50066141804 -1402.56206232395 -0.061400905904 -1398.66778649360 3.894275830351 -1402.07212755310 -3.404341059507 -1397.39426218151 4.677865371592 -1402.81524174760 -5.420979566085 -1401.52535763957 1.289884108030 -1402.99183382155 -1.466476181982 -1401.65753391283 1.334299908719 -1403.12125986030 -1.463725947475 -1403.15802709569 -0.036767235388 -1403.17729231173 -0.019265216038 -1403.18097087405 -0.003678562324 -1403.18237047320 -0.001399599146 -1403.18257273187 -0.000202258673 -1403.18265514047 -0.000082408600 -1403.18274297722 -0.000087836752 -1403.18276751607 -0.000024538846 -1403.18278550652 -0.000017990446 -1403.18283809836 -0.000052591839 -1403.18283771766 0.000000380694 -1403.18283776265 -0.000000044988 -1403.18283823494 -0.000000472288 -1403.18283830219 -0.000000067248 -1403.18283831692 -0.000000014737 -1403.18283832133 -0.000000004404 -1403.18283832150 -0.000000000171 -1403.18283832155 -0.000000000048 -1403.18283832156 -0.000000000015 -1403.18283832160 -0.000000000040 -1403.18283832 30 1.398299971944e+03 -5.377484989957e+03 1.544186299968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147940. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.46D-15 1.28D-09 XBig12= 8.03D+03 6.26D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.46D-15 1.28D-09 XBig12= 2.15D+03 6.50D+00. 75 vectors produced by pass 2 Test12= 8.46D-15 1.28D-09 XBig12= 1.40D+01 5.63D-01. 75 vectors produced by pass 3 Test12= 8.46D-15 1.28D-09 XBig12= 2.74D-02 2.98D-02. 52 vectors produced by pass 4 Test12= 8.46D-15 1.28D-09 XBig12= 7.72D-06 3.15D-04. 8 vectors produced by pass 5 Test12= 8.46D-15 1.28D-09 XBig12= 9.58D-10 3.16D-06. 3 vectors produced by pass 6 Test12= 8.46D-15 1.28D-09 XBig12= 1.39D-13 5.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 363 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.502 28.570 124.892 -11.428 3.657 101.900 1018.940 171.856 408.038 -50.878 3.477 218.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT882.200S 2017-11-29T14:58:22.000+01:00 -88.32976 -88.13984 -18.82737 -18.81676 -18.81543 -18.75132 -14.03405 -13.99581 -9.99579 -9.96304 -9.93849 -9.93359 -9.89844 -7.92015 -7.73801 -5.94015 -5.93939 -5.93625 -5.76327 -5.75738 -5.74579 -1.02328 -0.94204 -0.92554 -0.91652 -0.89365 -0.81006 -0.75178 -0.70636 -0.66656 -0.62780 -0.59723 -0.54783 -0.53249 -0.50892 -0.49510 -0.46832 -0.46066 -0.44916 -0.44361 -0.41638 -0.40491 -0.39832 -0.38631 -0.37608 -0.37032 -0.36250 -0.32590 -0.31453 -0.30850 -0.30513 -0.29992 -0.28883 -0.28485 -0.27629 -0.26713 -0.24235 -0.21892 -0.21713 -0.20918 -0.19763 -0.12011 -0.06483 -0.05725 -0.01667 0.01681 0.03324 0.03886 0.05383 0.08465 0.10078 0.11504 0.12563 0.13134 0.14059 0.14618 0.15118 0.16203 0.16519 0.17957 0.18354 0.22035 0.22568 0.23246 0.26006 0.26301 0.28215 0.28927 0.29474 0.31297 0.32726 0.33662 0.35566 0.37609 0.38642 0.38950 0.41348 0.41623 0.41879 0.44138 0.46048 0.46471 0.47010 0.48437 0.51858 0.52357 0.52793 0.54830 0.57894 0.58862 0.60468 0.61653 0.64376 0.66380 0.67259 0.68315 0.69035 0.70992 0.74024 0.75451 0.77436 0.77912 0.79731 0.82250 0.83178 0.84618 0.86166 0.88326 0.89617 0.95018 0.95395 0.96848 0.99930 1.01197 1.05717 1.07732 1.09051 1.10686 1.12680 1.17864 1.20696 1.23725 1.24829 1.32358 1.35571 1.39108 1.45293 1.51605 1.64542 4.96876 5.00796 5.01362 5.09419 5.10294 5.15132 7.07211 7.29819 22.40148 22.48599 22.57907 22.58533 22.64726 31.44773 31.53727 41.31640 41.35796 41.41234 41.48916 191.26228 191.52322 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 S S O O O O N N C C C C C H H H H H H H H H H H H 0.135947 0.964110 -0.439923 -0.550562 -0.526858 -0.482317 -0.071041 -0.639669 -0.412775 -0.454817 -0.307425 0.327808 -0.871307 0.178499 0.233447 0.206863 0.218824 0.170834 0.251859 0.306547 0.334032 0.341756 0.374966 0.326644 0.384558 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O O O N N C C C C C 0.135947 0.964110 -0.113279 -0.166005 -0.526858 -0.482317 -0.071041 0.077053 -0.000828 -0.029130 0.115267 0.327808 -0.230729 0.00000 2.32427357e-01 1.43388771e+00 9.70841374e-01 2.87501552e+02 2.85699178e+01 1.24892114e+02 -1.14282151e+01 3.65677497e+00 1.01900353e+02 -10.6686 -1.1564 -0.0005 0.0013 0.0015 7.5185 18.1167 32.1410 47.3356 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 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 17.6930 32.1275 47.2820 73.2695 85.4039 99.7178 117.4625 131.6920 143.7349 150.9851 196.7014 208.6231 231.6441 246.5453 271.7931 285.6912 296.1518 312.5798 337.6763 399.8439 408.0150 476.0148 497.6370 535.4045 563.5667 627.3504 712.0735 745.5708 765.7066 816.2103 832.9305 852.4986 874.6475 920.6348 941.9990 977.2654 1026.6101 1066.3265 1071.0010 1072.9724 1103.8631 1149.4851 1174.3706 1215.0798 1249.9156 1284.0126 1305.0115 1337.6419 1348.6561 1365.9892 1381.5952 1400.5359 1436.6946 1457.1706 1484.1653 1592.0511 1640.6710 2881.3321 2935.9756 2939.0585 2978.5569 3014.8266 3057.5736 3095.2832 3104.0322 3371.0879 3451.5633 3554.9831 3629.9026 7.2009 6.6518 8.8597 3.8465 2.8725 3.8001 6.0794 4.4590 6.0543 8.5549 3.2227 1.7712 3.9530 3.4794 7.1689 3.0297 1.8627 3.9637 1.6751 2.3000 13.9627 1.9705 2.0302 16.7785 2.6682 4.2653 5.5516 1.1264 1.5479 14.8937 1.7528 1.7404 2.6386 7.8540 2.5136 3.8735 2.3921 1.2431 1.7298 2.0048 1.2980 1.3158 1.5469 1.2662 1.1878 1.1386 1.2399 1.4832 1.4299 1.9914 1.3451 1.3180 1.0936 1.0856 1.0793 5.1100 1.2105 1.0584 1.0916 1.0767 1.0656 1.0586 1.0956 1.1037 1.0940 1.0598 1.0660 1.0662 1.0915 0.0013 0.0040 0.0117 0.0122 0.0123 0.0223 0.0494 0.0456 0.0737 0.1149 0.0735 0.0454 0.1250 0.1246 0.3120 0.1457 0.0963 0.2282 0.1125 0.2167 1.3695 0.2631 0.2962 2.8338 0.4993 0.9891 1.6585 0.3689 0.5347 5.8460 0.7165 0.7452 1.1893 3.9221 1.3142 2.1796 1.4854 0.8328 1.1690 1.3599 0.9319 1.0243 1.2570 1.1014 1.0934 1.1060 1.2442 1.5637 1.5323 2.1893 1.5128 1.5232 1.3299 1.3581 1.4008 7.6311 1.9198 5.1771 5.5441 5.4796 5.5702 5.6689 6.0350 6.2300 6.2105 7.0959 7.4827 7.9388 8.4732 0.3159 1.1072 0.6447 1.9033 6.5027 2.9842 14.6107 7.5850 3.1446 9.2989 18.4007 68.9685 9.5314 16.1976 33.3759 13.2204 52.8367 2.1751 100.5376 17.7772 45.1588 19.9987 45.9192 201.2450 54.6664 20.8326 7.9311 140.5520 8.1405 84.0628 10.7452 0.4719 8.2058 59.0834 7.7032 163.3801 9.2354 61.6176 13.3502 0.5830 18.4625 68.6746 0.4685 9.9746 8.9734 2.7777 9.4628 55.1453 36.1719 12.1104 4.0700 45.5800 23.9241 12.8699 3.9133 37.0891 159.4584 39.8163 14.3631 97.9834 85.1398 7.9535 26.0843 15.1209 24.2533 10.2277 88.3794 5.9757 54.6240 16 16 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.06 0.03 -0.14 0.06 -0.04 0.06 -0.20 -0.14 0.26 0.20 -0.10 0.05 -0.01 -0.01 0.08 0.03 -0.06 0.15 -0.01 0.11 -0.16 -0.01 0.06 -0.06 -0.04 -0.04 0.00 -0.01 0.08 -0.13 -0.18 -0.02 0.12 -0.02 0.09 -0.11 -0.03 0.11 -0.11 -0.02 -0.06 0.00 0.03 -0.14 0.02 -0.09 0.17 -0.14 0.09 0.06 -0.21 -0.27 0.07 0.11 -0.19 -0.01 0.11 -0.07 0.11 -0.05 -0.05 0.17 -0.17 0.01 0.06 -0.07 -0.01 0.04 -0.01 -0.20 -0.16 0.27 0.23 -0.12 0.12 0.02 0.02 0.13 -0.02 0.00 0.02 -0.03 -0.05 0.09 -0.25 -0.24 -0.02 0.04 0.03 0.24 0.04 0.10 -0.23 0.04 0.03 -0.10 0.06 0.02 -0.02 0.05 -0.01 -0.16 0.08 0.08 -0.20 0.00 0.05 0.04 0.03 0.01 -0.03 0.00 -0.03 0.04 0.09 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