Gaussian 09 GINC-KIMIK2072 CBGUSER 000222955 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.0959999999999 0 1 AuxInfo=1/0/N:15,9,11,12,8,10,13,14,6,7,1,2,3,4,5/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:23OO1O1O1O1NNC3CC3C3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s8;s10;s7s12;s1s11s13;s9;s9;s9;s11;s12;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2841.inp" -scrdir="/scratch/" chk=000222955.chk nprocshared=4 mem=3GB #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 000222955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 12 12 13 15 15 15 14 23 6 6 7 7 10 13 9 10 11 15 16 17 12 14 18 13 19 14 20 21 22 1.331 1.0507 1.2208 1.2201 1.2109 1.2404 1.4703 1.4486 1.4946 1.4399 1.3882 1.5222 1.1205 1.1206 1.3952 1.4108 1.0948 1.4051 1.1075 1.428 1.0973 1.0992 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 2 2 3 4 4 5 9 9 10 8 8 8 15 15 16 6 6 8 8 8 14 10 10 13 7 7 12 1 1 11 9 9 9 20 20 21 1 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 23 3 10 10 5 13 13 10 11 11 15 16 17 16 17 17 8 12 12 14 18 18 13 19 19 12 14 14 11 13 13 20 21 22 21 22 22 113.3528 124.3058 116.9483 118.7459 123.9153 119.676 116.4087 120.3321 121.7851 117.8828 116.1728 109.0453 109.0556 109.4365 109.4238 102.8756 122.4323 116.5422 121.0255 121.6076 121.2134 117.179 120.7758 120.1235 119.1007 120.1252 121.3358 118.539 116.1617 123.669 120.1693 112.1593 110.4536 112.1633 106.8547 108.0701 106.8534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 2 2 3 3 4 4 5 5 10 10 10 11 11 11 9 9 11 11 9 9 10 10 8 8 8 16 16 16 17 17 17 6 6 8 8 8 8 18 18 10 10 19 19 7 7 12 12 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 10 10 10 10 13 13 13 13 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 11 13 8 12 8 12 12 14 12 14 15 16 17 15 16 17 6 12 6 12 14 18 14 18 20 21 22 20 21 22 20 21 22 13 19 13 19 1 13 1 13 7 14 7 14 1 11 1 11 -179.916 0.0888 -179.9561 0.0443 0.0374 -179.9622 -0.0069 179.9917 179.9883 -0.0131 179.9527 -55.8591 55.7732 -0.0552 124.133 -124.2348 -0.0115 179.9881 179.9961 -0.0043 179.9899 -0.0116 -0.0178 179.9807 -60.8769 -179.9568 60.9623 175.1367 56.0568 -63.0241 63.1129 -55.9671 -175.0479 -179.9908 0.003 0.0096 -179.9966 -179.9608 0.0346 0.0406 -179.964 -179.9946 0.0068 0.0116 -179.9871 -0.032 179.9729 179.9666 -0.0284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5171 LenP2D= 17813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.19D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00469 0.00762 0.00835 0.01050 0.01436 0.01523 0.01635 0.01780 0.01866 0.01997 0.02088 0.02096 0.02115 0.02563 0.03756 0.05269 0.05363 0.05755 0.09747 0.09986 0.10121 0.13297 0.15284 0.15855 0.15991 0.16002 0.16011 0.16914 0.21023 0.21746 0.22090 0.23312 0.24209 0.24956 0.25000 0.25071 0.25239 0.27433 0.29806 0.30249 0.31510 0.31553 0.32895 0.33077 0.33760 0.33976 0.33985 0.34304 0.35953 0.37014 0.38374 0.41075 0.42428 0.43935 0.45708 0.47211 0.59075 0.65332 0.67424 0.83285 0.89755 0.95226 0.97223 RFO step: Lambda=-7.34854188D-07. 1 2 0.00044730 0.00000010 0.00000294 0.00000294 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.58094 1.93587 2.44152 2.44179 2.41790 2.49931 2.81050 2.75530 2.87953 2.73248 2.66059 2.90962 2.09097 2.09091 2.65071 2.67608 2.06205 2.65648 2.06591 2.71539 2.08909 2.08605 2.08909 1.87485 2.15003 2.05876 2.07440 2.13551 2.09983 2.04785 2.16797 2.08572 2.02950 2.02367 1.89236 1.89258 1.91866 1.91887 1.80471 2.14658 2.00749 2.12911 2.15437 2.09978 2.02903 2.09252 2.09247 2.09820 2.07470 2.10811 2.10037 2.06356 2.15912 2.06051 1.95926 1.90440 1.95917 1.87339 1.89039 1.87338 -3.14157 0.00007 -3.14123 0.00040 0.00114 -3.14042 0.00019 -3.14155 -3.14099 0.00047 3.14083 -0.97513 0.97315 -0.00076 2.16646 -2.16844 -0.00005 3.14151 3.14154 -0.00008 -3.14155 0.00013 0.00004 -3.14147 -1.06687 -3.14129 1.06753 3.06276 0.98834 -1.08602 1.08714 -0.98728 -3.06164 3.14159 -0.00004 0.00003 3.14158 -3.14148 0.00006 0.00003 3.14157 3.14153 0.00008 -0.00002 -3.14148 -0.00004 -3.14157 3.14142 -0.00012 -0.00009 0.00022 -0.00011 -0.00003 -0.00031 0.00036 -0.00015 -0.00020 -0.00003 -0.00004 -0.00005 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00009 0.00002 0.00001 -0.00003 0.00005 0.00007 -0.00013 -0.00010 0.00007 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00010 0.00009 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00006 -0.00009 0.00003 0.00009 -0.00005 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00004 -0.00004 -0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00029 -0.00002 0.00002 0.00004 -0.00003 -0.00044 -0.00037 -0.00003 -0.00012 0.00005 -0.00005 0.00005 0.00005 0.00011 -0.00007 -0.00001 0.00012 -0.00001 -0.00001 -0.00008 -0.00004 -0.00008 0.00047 -0.00025 0.00002 0.00023 -0.00001 -0.00011 0.00008 -0.00002 0.00000 0.00001 -0.00009 0.00008 0.00009 -0.00003 -0.00003 -0.00001 -0.00012 0.00001 0.00011 -0.00012 0.00000 0.00012 -0.00009 0.00002 0.00007 0.00005 0.00005 -0.00010 -0.00019 0.00000 0.00020 -0.00007 0.00019 -0.00007 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00021 0.00023 -0.00027 -0.00025 -0.00002 0.00000 -0.00014 -0.00012 -0.00005 -0.00010 -0.00002 -0.00011 -0.00016 -0.00008 -0.00001 -0.00002 0.00005 0.00004 0.00002 0.00001 -0.00003 -0.00005 0.00016 0.00010 0.00002 0.00016 0.00010 0.00002 0.00020 0.00014 0.00006 -0.00004 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00005 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00035 0.00058 -0.00002 0.00006 -0.00038 0.00078 -0.00049 -0.00057 -0.00008 0.00024 -0.00020 -0.00003 -0.00003 -0.00002 -0.00013 0.00008 0.00002 -0.00008 0.00006 0.00037 0.00007 0.00004 0.00007 -0.00036 0.00017 0.00005 -0.00022 -0.00020 0.00050 -0.00030 -0.00026 0.00010 0.00016 0.00000 -0.00007 -0.00012 0.00013 0.00011 -0.00008 -0.00001 0.00025 -0.00025 0.00010 -0.00004 -0.00007 0.00018 -0.00017 0.00000 0.00007 -0.00013 0.00006 0.00057 -0.00032 -0.00026 0.00005 -0.00014 0.00005 0.00002 0.00002 -0.00001 -0.00038 -0.00031 0.00018 0.00018 0.00000 0.00000 -0.00009 -0.00003 -0.00030 -0.00023 0.00022 0.00035 0.00017 0.00029 0.00041 0.00023 -0.00001 -0.00001 -0.00007 -0.00008 -0.00001 0.00006 0.00005 0.00012 -0.00048 -0.00045 -0.00038 -0.00050 -0.00047 -0.00040 -0.00055 -0.00052 -0.00045 0.00002 0.00006 0.00002 0.00006 0.00010 0.00003 0.00003 -0.00004 0.00013 0.00006 0.00009 0.00002 -0.00022 -0.00015 -0.00016 -0.00009 -0.00036 0.00086 -0.00004 0.00007 -0.00035 0.00075 -0.00093 -0.00094 -0.00012 0.00012 -0.00015 -0.00008 0.00002 0.00003 -0.00003 0.00001 0.00001 0.00003 0.00005 0.00036 -0.00001 0.00001 -0.00001 0.00010 -0.00009 0.00007 0.00001 -0.00020 0.00041 -0.00021 -0.00027 0.00010 0.00018 -0.00009 0.00001 -0.00003 0.00010 0.00009 -0.00008 -0.00013 0.00027 -0.00014 -0.00002 -0.00004 0.00006 0.00009 -0.00015 0.00007 0.00012 -0.00007 -0.00005 0.00038 -0.00032 -0.00006 -0.00001 0.00005 -0.00002 0.00001 -0.00001 -0.00001 -0.00040 -0.00031 0.00039 0.00041 -0.00027 -0.00025 -0.00011 -0.00003 -0.00043 -0.00035 0.00017 0.00025 0.00014 0.00018 0.00026 0.00015 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00007 0.00002 0.00007 -0.00031 -0.00035 -0.00035 -0.00034 -0.00037 -0.00038 -0.00035 -0.00038 -0.00039 -0.00002 0.00004 0.00000 0.00006 0.00013 0.00005 0.00008 -0.00001 0.00015 0.00007 0.00008 0.00000 -0.00026 -0.00017 -0.00018 -0.00009 2.58058 1.93673 2.44148 2.44187 2.41755 2.50006 2.80957 2.75436 2.87941 2.73260 2.66044 2.90954 2.09098 2.09094 2.65069 2.67609 2.06207 2.65651 2.06595 2.71574 2.08908 2.08606 2.08908 1.87495 2.14995 2.05883 2.07441 2.13531 2.10024 2.04764 2.16770 2.08582 2.02967 2.02358 1.89237 1.89255 1.91876 1.91896 1.80463 2.14646 2.00776 2.12897 2.15435 2.09975 2.02909 2.09260 2.09231 2.09827 2.07482 2.10804 2.10033 2.06394 2.15880 2.06045 1.95924 1.90445 1.95915 1.87340 1.89038 1.87337 3.14122 -0.00023 -3.14084 0.00081 0.00087 -3.14067 0.00007 -3.14158 -3.14142 0.00011 3.14101 -0.97488 0.97330 -0.00058 2.16672 -2.16829 -0.00007 3.14147 3.14152 -0.00012 -3.14154 0.00019 0.00005 -3.14140 -1.06719 3.14154 1.06718 3.06242 0.98796 -1.08640 1.08680 -0.98766 -3.06202 3.14157 0.00000 0.00002 -3.14154 -3.14135 0.00011 0.00011 3.14157 -3.14150 0.00015 0.00006 -3.14147 -0.00029 3.14144 3.14124 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000360 0.000065 0.001588 0.000447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.558634e-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 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 12 12 13 15 15 15 14 23 6 6 7 7 10 13 9 10 11 15 16 17 12 14 18 13 19 14 20 21 22 1.3658 1.0244 1.292 1.2921 1.2795 1.3226 1.4873 1.458 1.5238 1.446 1.4079 1.5397 1.1065 1.1065 1.4027 1.4161 1.0912 1.4057 1.0932 1.4369 1.1055 1.1039 1.1055 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 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 14 2 2 3 4 4 5 9 9 10 8 8 8 15 15 16 6 6 8 8 8 14 10 10 13 7 7 12 1 1 11 9 9 9 20 20 21 1 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 23 3 10 10 5 13 13 10 11 11 15 16 17 16 17 17 8 12 12 14 18 18 13 19 19 12 14 14 11 13 13 20 21 22 21 22 22 107.4208 123.1877 117.9582 118.8541 122.3555 120.3115 117.333 124.2155 119.5029 116.2816 115.9479 108.4244 108.4367 109.931 109.9431 103.4024 122.9902 115.021 121.9889 123.4364 120.3088 116.2548 119.8924 119.8897 120.218 118.8716 120.786 120.3424 118.2334 123.7083 118.0583 112.2572 109.114 112.2521 107.3374 108.3114 107.3369 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 2 2 3 3 4 4 5 5 10 10 10 11 11 11 9 9 11 11 9 9 10 10 8 8 8 16 16 16 17 17 17 6 6 8 8 8 8 18 18 10 10 19 19 7 7 12 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 10 10 10 10 13 13 13 13 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 11 13 8 12 8 12 12 14 12 14 15 16 17 15 16 17 6 12 6 12 14 18 14 18 20 21 22 20 21 22 20 21 22 13 19 13 19 1 13 1 13 7 14 7 14 1 11 1 180.0011 0.0043 -179.9791 0.0228 0.0652 -179.9329 0.0106 -179.9973 -179.9653 0.0267 179.9565 -55.8708 55.7576 -0.0437 124.1291 -124.2426 -0.003 179.995 179.9972 -0.0048 -179.9977 0.0072 0.0022 -179.9929 -61.1272 180.0171 61.1651 175.4833 56.6276 -62.2243 62.2886 -56.567 -175.419 179.9997 -0.0025 0.0015 -180.0006 -179.9935 0.0035 0.0018 179.9988 -180.0034 0.0045 -0.0012 -179.9933 -0.0021 180.0011 179.9899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.0959999999999 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AuxInfo=1/0/N:15,9,11,12,8,10,13,14,6,7,1,2,3,4,5/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:23OO1O1O1O1NNC3CC3C3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s8;s10;s7s12;s1s11s13;s9;s9;s9;s11;s12;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.343381 0.000000 6.448911 2.273003 0.000000 4.221932 4.726449 6.289538 0.000000 2.562366 6.225187 7.188261 2.279821 0.000000 5.680679 1.291998 1.292142 5.022370 6.077635 0.000000 2.943458 4.939868 6.076495 1.279495 1.322577 4.900103 0.000000 3.702713 3.719894 2.899276 5.084732 5.082485 2.577721 4.327232 0.000000 4.915631 4.401423 2.744764 6.587561 6.565795 3.112628 5.850470 1.523782 0.000000 4.195413 2.383888 2.395069 4.187781 4.806593 1.487255 3.755538 1.445966 2.625001 0.000000 2.387605 4.806295 4.297234 4.822342 4.215309 3.819549 3.792075 1.407924 2.533221 2.424029 0.000000 3.736113 2.689386 3.617383 2.785440 3.649455 2.438068 2.466040 2.491451 3.908800 1.402697 2.813396 0.000000 2.471505 4.094513 4.817711 2.376151 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7.578817 6.933526 5.115694 6.588357 2.908923 2.209579 4.292815 2.878471 5.268584 5.233543 4.192362 1.105499 3.115431 2.568074 2.274465 6.289041 0.000000 6.104831 6.491591 4.549173 8.576985 8.201382 5.201519 7.700361 3.523877 2.168495 4.781327 3.986987 6.006138 6.267240 5.400122 1.103892 2.483395 2.483182 3.557973 6.935827 1.779895 0.000000 4.728189 6.363543 4.847477 7.579249 6.933863 5.116368 6.588681 2.909123 2.209514 4.293327 2.878348 5.269082 5.233835 4.192394 1.105498 2.567419 3.115442 2.273861 6.289658 1.792259 1.779890 0.000000 1.024416 6.562414 6.993113 3.643975 1.659655 6.083184 2.397076 4.422308 5.754099 4.636909 3.230748 3.875604 2.479508 1.937146 5.977456 6.391942 6.392745 3.551302 4.598538 5.712079 7.079725 5.712051 0.000000 0.8401788 0.4440747 0.2915728 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= 161 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5153 LenP2D= 17691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.38D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -793.643446639341 -793.720723414590 -0.077276775249 -791.364366488950 2.356356925639 -793.892554995303 -2.528188506353 -793.901350895974 -0.008795900671 -793.997708577196 -0.096357681222 -794.111533065793 -0.113824488597 -794.136343393534 -0.024810327741 -794.136821829124 -0.000478435589 -794.138524415079 -0.001702585955 -794.138647565198 -0.000123150119 -794.138653488727 -0.000005923528 -794.138655128794 -0.000001640067 -794.138642306592 0.000012822202 -794.138635555669 0.000006750924 -794.138642868002 -0.000007312333 -794.138643529371 -0.000000661369 -794.138643540387 -0.000000011016 -794.138643551106 -0.000000010719 -794.138643556643 -0.000000005537 -794.138643556927 -0.000000000285 -794.138643557001 -0.000000000074 -794.138643557009 -0.000000000008 -794.138643557 23 7.919319895824e+02 -3.861657287861e+03 1.274329250569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.03304867e-01 -1.62434949e+00 -1.05402868e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.044408534 -0.025053977 -0.000735507 0.029134692 0.093595495 0.000452597 -0.093312495 -0.024074480 0.000993462 0.016886575 0.097683584 0.000708850 0.071436668 -0.064015726 -0.001465806 0.052832057 -0.044452332 -0.001074915 -0.068666430 -0.027171578 0.000583869 -0.007856450 0.013811060 0.000236169 -0.021847013 -0.001404688 0.000226712 0.014943389 -0.014735000 -0.000319694 0.001232364 -0.004032272 -0.000065853 0.008256436 0.017078234 0.000053726 -0.024297253 -0.003682623 0.000264222 -0.002472804 0.009659684 0.000147531 -0.001064595 -0.005842190 -0.000039657 0.003959637 -0.003689110 -0.006995758 0.004170988 -0.003832110 0.006847133 0.001053807 0.002623111 -0.000007471 -0.002707460 -0.008336857 -0.000039974 0.002522004 -0.002688861 -0.004510334 -0.003270958 0.000758666 0.000050803 0.002640875 -0.002790656 0.004397769 -0.027982566 0.000592626 0.000292126 0.097683584 0.028012417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -794.169969414165 -794.170716103200 -0.000746689035 -794.170673287578 0.000042815622 -794.170722555694 -0.000049268117 -794.170725910319 -0.000003354625 -794.170728413591 -0.000002503271 -794.170684517524 0.000043896067 -794.170683318608 0.000001198916 -794.170684693519 -0.000001374911 -794.170684654043 0.000000039476 -794.170684700978 -0.000000046935 -794.170684705176 -0.000000004198 -794.170684705871 -0.000000000695 -794.170684705939 -0.000000000068 -794.170684705928 0.000000000011 -794.170684706 15 7.908006313315e+02 -3.824758880027e+03 1.256649388015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.836526 -18.835940 -18.834468 -18.815056 -18.813457 -14.246851 -14.228342 -10.038511 -10.011519 -10.003139 -9.987124 -9.974764 -9.954087 -9.932299 -9.911164 -1.143188 -1.125467 -1.027655 -0.983986 -0.968865 -0.856900 -0.797998 -0.763912 -0.726977 -0.683318 -0.660331 -0.612662 -0.585907 -0.575388 -0.525743 -0.519377 -0.503591 -0.501052 -0.485842 -0.483210 -0.468012 -0.449334 -0.440303 -0.430645 -0.418143 -0.408183 -0.394178 -0.360055 -0.352975 -0.350707 -0.339858 -0.332527 -0.301973 -0.291398 -0.283518 -0.281526 -0.277945 -0.270351 -0.258779 -0.250788 -0.170706 -0.151577 -0.080072 -0.065404 0.016104 0.041611 0.049876 0.053098 0.069972 0.081887 0.116364 0.119666 0.128150 0.133413 0.138852 0.144269 0.147518 0.150378 0.168299 0.169403 0.178593 0.189902 0.210724 0.220807 0.223957 0.240597 0.243417 0.260515 0.268215 0.276877 0.291366 0.294983 0.309930 0.317778 0.335905 0.341477 0.346927 0.347581 0.354847 0.367994 0.393506 0.409526 0.417598 0.428534 0.432118 0.458716 0.464487 0.501048 0.505570 0.515147 0.515614 0.540655 0.551441 0.556170 0.566764 0.578885 0.615628 0.635954 0.650814 0.655842 0.657635 0.683867 0.701615 0.703878 0.708320 0.735670 0.746506 0.783711 0.829080 0.872083 0.890366 0.894393 0.902303 0.915109 0.941564 0.977101 0.995204 1.013192 1.053460 1.060720 1.065522 1.077622 1.084955 1.102696 1.118789 1.186982 1.286331 1.338646 1.345247 1.381006 1.429292 1.515413 1.565973 1.680730 1.743629 1.784144 22.215854 22.494964 22.544988 22.569894 22.611878 22.644535 22.660692 22.730442 31.305276 31.335401 41.412258 41.440254 41.489262 41.521418 41.554025 29.116449 29.116989 29.115411 29.116429 29.116571 22.046887 22.046985 15.955345 15.953048 15.954053 15.955997 15.952403 15.952451 15.956896 15.956781 2.478946 2.492819 2.548140 2.834963 2.814361 1.666295 1.887935 1.787748 1.620262 2.060527 1.844900 1.658838 1.720489 1.917034 2.448544 2.029558 1.665891 1.815535 1.679302 1.947470 2.454334 2.330727 1.399569 0.998119 1.568564 1.401271 1.529873 1.947408 1.393267 1.563253 1.238258 1.229803 2.465095 2.445114 1.808372 1.970828 2.594257 2.414930 1.817118 2.597907 2.527552 2.507291 1.709269 2.075104 3.095377 2.460754 3.067372 2.012549 1.149612 1.685608 1.583401 2.371188 2.501338 1.963873 1.796557 1.301521 1.093763 2.078876 1.797120 1.232861 2.471524 2.077746 1.924301 1.223209 2.770394 1.893328 1.221355 1.448769 1.348830 1.831028 2.228229 1.460497 1.813938 2.126511 2.006194 2.412545 2.320165 1.462406 1.955819 1.596616 2.368989 1.639717 2.474103 2.242840 2.184971 2.254208 1.721260 2.296141 2.133590 2.431558 1.931832 2.917241 2.024421 2.784900 2.720909 2.340684 2.232386 2.590920 2.509411 2.502442 2.606052 2.288983 2.560799 2.303630 2.330189 2.315732 2.299101 2.397986 2.600323 2.636021 2.659411 2.731621 2.598574 2.734996 2.869921 2.756335 2.942532 2.764250 2.857640 2.521918 2.948522 2.822994 2.923253 2.602910 2.913040 2.727990 2.913961 3.863224 3.001051 3.973166 2.996086 4.800352 4.855294 5.216527 5.251064 5.306435 57.411755 57.415803 57.409424 57.406959 57.396293 57.387893 57.393092 57.383031 80.066388 80.066621 105.851884 105.850849 105.844220 105.839506 105.837312 7.908006313315D+02 PT1630.300S Mon Dec 4 02:56:31 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O N N C C C C C C C C H H H H H H H H -0.378410 -0.179015 -0.177569 -0.144990 -0.254078 0.035717 0.056246 0.447634 -0.448053 0.222613 -0.489972 -0.577604 0.280977 0.130745 -0.732078 0.251386 0.251366 0.294668 0.325850 0.220874 0.239373 0.220847 0.403471 0.00000 -14.24685 -14.22834 -10.03851 -10.01152 -10.00314 -9.98712 -9.97476 -9.95409 -9.93230 -9.91116 -1.14319 -1.12547 -1.02766 -0.98399 -0.96886 -0.85690 -0.79800 -0.76391 -0.72698 -0.68332 -0.66033 -0.61266 -0.58591 -0.57539 -0.52574 -0.51938 -0.50359 -0.50105 -0.48584 -0.48321 -0.46801 -0.44933 -0.44030 -0.43065 -0.41814 -0.40818 -0.39418 -0.36005 -0.35298 -0.35071 -0.33986 -0.33253 -0.30197 -0.29140 -0.28352 -0.28153 -0.27795 -0.27035 -0.25878 -0.25079 -0.17071 -0.15158 -0.08007 -0.06540 0.01610 0.04161 0.04988 0.05310 0.06997 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0.21926 0.00113 0.20880 -0.00034 0.04465 0.12892 -0.13312 -0.30658 0.00075 0.70198 0.06817 0.00148 0.26392 0.00792 -0.60587 0.00320 0.00164 -0.59674 0.57226 -0.06271 -0.22623 0.10877 0.53524 0.13412 -0.49761 0.41668 0.82532 -1.95735 -2.93133 1.31606 0.00378 -0.83348 -0.51694 0.23445 -0.00179 -0.39562 1.03171 0.18219 -0.03815 -0.56541 -0.05868 0.28459 0.12505 -0.02683 0.19467 0.05021 -0.19074 -0.01046 0.00834 0.01434 -0.00681 0.01447 0.04226 -0.02472 0.05028 -0.00617 -0.00931 -0.01545 -0.00926 -0.02017 0.03206 0.00035 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 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 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 1.13232 0.85938 0.95216 0.89903 1.04408 1.16747 1.24168 0.20726 0.36672 0.48844 1.13276 0.85881 0.99175 0.93032 1.31889 0.92133 1.04623 0.41564 0.21067 0.37105 1.13275 0.85882 0.99063 0.93509 0.90401 1.34735 1.03773 0.19471 0.41971 0.37587 1.13278 0.85878 0.99527 0.93244 1.35569 0.88925 1.03763 0.42653 0.18098 0.35441 1.13273 0.85890 0.98197 0.94786 1.10519 1.09642 1.09443 0.33511 0.29504 0.41187 1.15967 0.83046 0.89348 0.65298 0.96829 0.97357 0.96488 0.11336 0.11024 0.31417 1.15965 0.83048 0.89193 0.64943 0.99223 0.94843 0.97065 0.17375 0.04320 0.31041 1.17450 0.81384 0.76616 0.41545 0.93975 0.89720 0.70726 -0.08822 -0.23354 0.18302 1.17424 0.81422 0.72569 0.63536 0.85847 0.88667 0.93785 0.10613 0.08546 0.22885 1.17434 0.81390 0.75494 0.44297 0.85573 0.85760 0.86853 -0.09973 -0.15834 0.22931 1.17429 0.81398 0.74581 0.60243 0.89071 0.96216 0.79363 0.04645 0.17963 0.25284 1.17435 0.81392 0.75537 0.61205 0.91099 0.98831 0.72374 0.24461 0.14990 0.18793 1.17425 0.81399 0.75436 0.36398 0.79860 0.91751 0.89917 -0.09055 -0.22476 0.24542 1.17446 0.81384 0.77935 0.31764 0.90084 0.86004 0.76780 0.08435 0.04396 0.17644 1.17422 0.81432 0.72157 0.70871 0.93001 0.86093 0.92279 0.25055 0.12707 0.20638 0.50450 0.23937 0.50451 0.23936 0.50949 0.19563 0.49501 0.16846 0.51024 0.26826 0.50949 0.25116 0.51025 0.26827 0.44345 0.17749 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 O O O O O N N C C C C C C C C H H H H H H H H -0.358530 -0.197473 -0.196672 -0.163743 -0.259533 0.018903 0.029845 0.424593 -0.452930 0.260761 -0.461918 -0.561145 0.348048 0.081282 -0.716556 0.256127 0.256126 0.294882 0.336539 0.221501 0.239350 0.221479 0.379063 0.00000 -5.63220512e-01 -1.71105329e+00 -8.93465531e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4316 -4.3491 -0.0227 4.5787 -100.9291 -96.1698 -84.4469 7.8375 0.3066 -0.1360 -7.0805 -2.3212 9.4017 7.8375 0.3066 -0.1360 -24.0885 -15.1256 4.2511 2.1574 -44.7940 1.6198 3.9281 9.0735 1.2402 0.5218 -2992.1501 -1638.9014 -92.2496 -40.5091 20.4454 12.7079 -7.8087 14.6079 -6.2196 -760.8410 -448.3119 -265.4270 -2.3030 6.6149 -22.8375 0 -794.1706847 6.124E-9 1.153E-4 -5.2642132,-1.7257184,6.9899316,5.8269783,0.227971,-0.101086 C01 [X(C8H8N2O5)] -0.5632205 -1.7110533 -0.0089347 @ -0.000219688 0.000064843 0.000012863 -0.000027560 -0.000103307 -0.000034891 0.000039716 -0.000010421 -0.000034290 -0.000047293 -0.000307878 0.000012201 0.000212723 -0.000305010 0.000016904 0.000068102 -0.000026468 0.000095765 -0.000352411 0.000551546 -0.000032078 0.000044399 -0.000072275 -0.000009166 0.000009981 0.000012898 0.000014825 -0.000062966 0.000132477 -0.000017639 -0.000042335 0.000098747 -0.000000773 -0.000010436 -0.000047077 -0.000004004 0.000152248 0.000082374 0.000011605 0.000055396 -0.000205152 0.000000473 0.000010551 0.000017277 -0.000002737 -0.000007147 0.000014340 0.000006158 -0.000004537 0.000015445 -0.000017955 -0.000014174 -0.000014701 -0.000000206 0.000002879 0.000021371 0.000001333 -0.000007227 0.000012301 0.000011472 -0.000007990 0.000001398 0.000002507 -0.000004376 0.000012638 -0.000014079 0.000212143 0.000054633 -0.000018287 204.0959999999999 AuxInfo=1/0/N:15,9,11,12,8,10,13,14,6,7,1,2,3,4,5/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:23OO1O1O1O1NNC3CC3C3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s8;s10;s7s12;s1s11s13;s9;s9;s9;s11;s12;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000222955 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H8N2O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.0959999999999 0 1 AuxInfo=1/0/N:15,9,11,12,8,10,13,14,6,7,1,2,3,4,5/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:23OO1O1O1O1NNC3CC3C3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s8;s10;s7s12;s1s11s13;s9;s9;s9;s11;s12;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3449.inp" -scrdir="/scratch/" chk=000222955-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 000222955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000567 0.000125 0.004432 0.001589 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.580436e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.1381302212 166 392 166 55 55 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 23 23 23 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 0 204.0959999999999 AuxInfo=1/0/N:15,9,11,12,8,10,13,14,6,7,1,2,3,4,5/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:23OO1O1O1O1NNC3CC3C3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s8;s10;s7s12;s1s11s13;s9;s9;s9;s11;s12;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.343381 0.000000 6.448912 2.273003 0.000000 4.221933 4.726449 6.289538 0.000000 2.562366 6.225188 7.188261 2.279822 0.000000 5.680680 1.291998 1.292142 5.022370 6.077635 0.000000 2.943458 4.939868 6.076495 1.279496 1.322578 4.900103 0.000000 3.702714 3.719893 2.899275 5.084732 5.082486 2.577721 4.327233 0.000000 4.915632 4.401423 2.744764 6.587561 6.565795 3.112628 5.850470 1.523782 0.000000 4.195413 2.383888 2.395069 4.187782 4.806593 1.487256 3.755538 1.445966 2.625001 0.000000 2.387606 4.806295 4.297234 4.822343 4.215310 3.819549 3.792075 1.407924 2.533221 2.424028 0.000000 3.736113 2.689386 3.617383 2.785440 3.649455 2.438068 2.466040 2.491451 3.908801 1.402697 2.813396 0.000000 2.471505 4.094513 4.817711 2.376151 2.376126 3.748605 1.458043 2.869301 4.392431 2.430867 2.446306 1.405749 0.000000 1.365777 5.001721 5.114231 3.678649 2.801417 4.315200 2.517004 2.486937 3.863337 2.830800 1.416122 2.466109 1.436921 0.000000 5.007359 5.924091 4.246243 7.562841 7.105319 4.641003 6.641319 2.597257 1.539703 3.964959 2.895217 5.083962 5.224308 4.304073 0.000000 5.598574 4.265976 2.429905 6.931945 7.098602 3.020046 6.300892 2.147555 1.106492 2.888057 3.261238 4.215840 4.869399 4.499590 2.180948 0.000000 5.599464 4.264520 2.428922 6.932009 7.098997 3.018716 6.301181 2.147694 1.106462 2.887535 3.262001 4.215619 4.869687 4.500266 2.181080 1.736703 0.000000 2.554823 5.807604 5.015655 5.768933 4.837562 4.736273 4.649069 2.173381 2.736120 3.430030 1.091191 3.903811 3.417105 2.136172 2.469899 3.525949 3.527007 0.000000 4.636187 2.298679 3.896233 2.462863 3.993109 2.607365 2.680631 3.477104 4.788831 2.165886 3.906580 1.093230 2.172143 3.459123 6.070243 4.974263 4.973787 4.997039 0.000000 4.728323 6.362663 4.847318 7.578818 6.933526 5.115695 6.588358 2.908923 2.209579 4.292815 2.878471 5.268584 5.233544 4.192362 1.105499 3.115431 2.568074 2.274465 6.289041 0.000000 6.104831 6.491591 4.549173 8.576985 8.201382 5.201520 7.700361 3.523877 2.168494 4.781327 3.986987 6.006138 6.267240 5.400122 1.103892 2.483395 2.483182 3.557973 6.935826 1.779896 0.000000 4.728189 6.363543 4.847477 7.579249 6.933862 5.116368 6.588680 2.909122 2.209514 4.293326 2.878348 5.269082 5.233834 4.192394 1.105498 2.567418 3.115442 2.273860 6.289657 1.792259 1.779890 0.000000 1.024416 6.562414 6.993113 3.643975 1.659654 6.083184 2.397076 4.422308 5.754099 4.636908 3.230748 3.875603 2.479508 1.937146 5.977456 6.391941 6.392745 3.551302 4.598537 5.712079 7.079726 5.712051 0.000000 C8H8N2O5 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 0 204.0959999999999 AuxInfo=1/0/N:15,9,11,12,8,10,13,14,6,7,1,2,3,4,5/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1,15.1/rA:23OO1O1O1O1NNC3CC3C3C3C3C3CHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s8;s10;s7s12;s1s11s13;s9;s9;s9;s11;s12;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8401787 0.4440747 0.2915728 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= 5671 NPrTT= 29742 LenC2= 5153 LenP2D= 17691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.38D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -793.629954270810 -793.715610232816 -0.085655962006 -791.419212530290 2.296397702526 -793.797026068822 -2.377813538531 -793.614927901176 0.182098167645 -794.114174457624 -0.499246556448 -794.128734087777 -0.014559630153 -794.159062594517 -0.030328506740 -794.165387536479 -0.006324941962 -794.170174971750 -0.004787435271 -794.170642803828 -0.000467832077 -794.170672043187 -0.000029239359 -794.170695171233 -0.000023128046 -794.170699883588 -0.000004712354 -794.170694013552 0.000005870035 -794.170693726217 0.000000287335 -794.170694140058 -0.000000413841 -794.170694150081 -0.000000010023 -794.170694258238 -0.000000108157 -794.170694264538 -0.000000006300 -794.170694265293 -0.000000000755 -794.170694265518 -0.000000000225 -794.170694265546 -0.000000000029 -794.170694265536 0.000000000010 -794.170694266 24 7.908006121319e+02 -3.824758701632e+03 1.256649265013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406238. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.48D-15 1.39D-09 XBig12= 7.70D+02 1.44D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.48D-15 1.39D-09 XBig12= 7.21D+02 8.06D+00. 69 vectors produced by pass 2 Test12= 8.48D-15 1.39D-09 XBig12= 1.84D+00 1.47D-01. 69 vectors produced by pass 3 Test12= 8.48D-15 1.39D-09 XBig12= 1.65D-03 4.45D-03. 61 vectors produced by pass 4 Test12= 8.48D-15 1.39D-09 XBig12= 4.52D-07 7.18D-05. 17 vectors produced by pass 5 Test12= 8.48D-15 1.39D-09 XBig12= 5.15D-11 1.16D-06. 2 vectors produced by pass 6 Test12= 8.48D-15 1.39D-09 XBig12= 9.70D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 356 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.361 0.761 153.281 0.012 -0.007 54.796 464.575 10.628 415.782 0.078 -0.040 84.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT996.100S Mon Dec 4 03:00:47 2017 -18.83653 -18.83594 -18.83447 -18.81505 -18.81346 -14.24685 -14.22834 -10.03852 -10.01152 -10.00314 -9.98713 -9.97477 -9.95410 -9.93230 -9.91116 -1.14319 -1.12547 -1.02766 -0.98399 -0.96886 -0.85690 -0.79800 -0.76391 -0.72698 -0.68332 -0.66033 -0.61266 -0.58591 -0.57539 -0.52574 -0.51938 -0.50359 -0.50105 -0.48584 -0.48321 -0.46801 -0.44933 -0.44030 -0.43065 -0.41814 -0.40819 -0.39418 -0.36006 -0.35298 -0.35071 -0.33986 -0.33253 -0.30197 -0.29140 -0.28352 -0.28153 -0.27795 -0.27035 -0.25878 -0.25079 -0.17071 -0.15158 -0.08007 -0.06541 0.01610 0.04161 0.04987 0.05309 0.06998 0.08189 0.11636 0.11966 0.12815 0.13341 0.13885 0.14426 0.14752 0.15038 0.16830 0.16941 0.17859 0.18990 0.21072 0.22077 0.22396 0.24061 0.24343 0.26052 0.26821 0.27689 0.29136 0.29499 0.30993 0.31778 0.33591 0.34146 0.34689 0.34759 0.35479 0.36798 0.39351 0.40952 0.41759 0.42854 0.43213 0.45871 0.46449 0.50105 0.50556 0.51515 0.51561 0.54065 0.55143 0.55617 0.56676 0.57888 0.61562 0.63595 0.65083 0.65583 0.65764 0.68387 0.70161 0.70388 0.70832 0.73567 0.74650 0.78371 0.82908 0.87209 0.89036 0.89439 0.90229 0.91511 0.94158 0.97710 0.99520 1.01319 1.05344 1.06072 1.06550 1.07762 1.08495 1.10270 1.11878 1.18697 1.28633 1.33864 1.34523 1.38101 1.42930 1.51540 1.56598 1.68074 1.74363 1.78414 22.21585 22.49496 22.54498 22.56990 22.61188 22.64453 22.66069 22.73044 31.30528 31.33540 41.41226 41.44025 41.48926 41.52142 41.55402 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 O O O O O N N C C C C C C C C H H H H H H H H -0.358536 -0.197475 -0.196686 -0.163727 -0.259532 0.018938 0.029804 0.424950 -0.452901 0.260743 -0.462127 -0.561381 0.348157 0.081286 -0.716608 0.256107 0.256109 0.294882 0.336598 0.221506 0.239350 0.221482 0.379060 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 0.020524 -0.197475 -0.196686 -0.163727 -0.259532 0.018938 0.029804 0.424950 0.059315 0.260743 -0.167245 -0.224782 0.348157 0.081286 -0.034270 0.00000 -6.62015914e-01 1.67536722e+00 -2.20304381e-04 1.96360751e+02 7.60600025e-01 1.53280518e+02 1.19657768e-02 -6.90507408e-03 5.47955754e+01 -7.1458 -0.0007 0.0004 0.0006 7.8266 7.9022 11.2167 53.4858 91.8126 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 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 7.9000 53.4759 91.8081 129.5907 145.2170 168.8820 204.6376 214.7281 283.3247 296.3561 327.4036 335.9355 347.3779 378.5129 411.7809 442.7989 492.0260 567.4066 582.5144 619.9362 651.2683 659.7339 696.2515 712.3427 713.9075 757.1320 777.0437 807.8024 852.7647 896.0090 960.0850 965.2880 1034.7311 1064.4622 1077.8730 1089.7360 1145.7415 1166.3111 1198.7312 1234.7957 1251.6890 1258.3409 1283.7980 1327.3004 1357.6961 1380.2522 1399.7220 1400.2172 1431.0138 1467.8545 1485.3413 1490.0654 1490.7179 1554.5037 1633.1925 2981.8970 2984.0665 2999.8580 3034.5422 3078.5232 3087.7337 3183.1395 3195.2786 9.2838 7.1722 9.2173 4.0562 2.9155 8.2299 4.3570 2.6976 6.6011 1.3950 8.8416 4.7550 8.2674 7.0729 6.2856 3.1652 6.6511 4.1510 7.4832 4.7775 6.1218 7.4740 4.7075 6.6371 5.9807 12.3898 1.5094 6.2982 1.0822 1.3624 2.6702 1.3744 2.2562 2.4211 1.5885 6.8229 2.2922 4.9199 13.3001 1.3178 3.3719 1.1364 1.9954 2.3150 8.3509 4.3098 2.2104 1.3023 1.5852 3.5850 1.1293 1.0409 2.9104 5.1571 6.7483 1.0655 1.0372 1.0629 1.0964 1.1003 1.0983 1.0913 1.0911 0.0003 0.0121 0.0458 0.0401 0.0362 0.1383 0.1075 0.0733 0.3122 0.0722 0.5584 0.3162 0.5878 0.5970 0.6280 0.3656 0.9487 0.7874 1.4961 1.0818 1.5298 1.9166 1.3445 1.9843 1.7959 4.1846 0.5370 2.4215 0.4637 0.6444 1.4502 0.7545 1.4233 1.6163 1.0874 4.7737 1.7729 3.9431 11.2603 1.1839 3.1125 1.0602 1.9376 2.4029 9.0696 4.8375 2.5516 1.5043 1.9126 4.5510 1.4679 1.3617 3.8106 7.3425 10.6052 5.5821 5.4415 5.6355 5.9486 6.1440 6.1694 6.5151 6.5632 0.0061 0.0407 0.2199 3.9336 1.1095 2.2655 2.4643 2.3799 3.3369 0.6906 6.1318 1.0850 6.7258 1.8418 2.0066 4.2078 2.4403 0.4558 7.7047 6.8851 11.5002 14.4859 3.9322 0.0467 6.1731 17.0711 1.8162 0.3292 160.4538 3.4540 35.7477 29.4169 27.3708 2.3992 0.1480 66.6800 125.7814 286.9297 222.8040 57.6482 11.4245 0.0039 168.0778 57.3167 203.4259 1.3184 18.2227 28.1064 72.2483 13.1934 5.6881 13.9612 27.0330 131.2137 254.6200 240.5453 16.7175 14.2560 0.1406 33.4666 25.3840 21.2574 0.3661 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 0.48 0.00 0.00 -0.52 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.25 0.05 0.15 -0.12 -0.05 -0.15 -0.12 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.15 0.33 0.00 0.00 0.29 -0.01 0.15 0.33 0.00 0.00 -0.03 0.00 0.00 -0.28 0.00 0.00 -0.21 0.00 0.00 -0.04 0.00 0.00 0.41 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.14 0.00 0.00 0.30 -0.05 0.09 0.09 0.05 -0.09 0.09 0.00 0.00 -0.13 0.00 0.00 0.07 0.10 -0.10 0.30 0.00 0.00 0.44 -0.10 0.10 0.30 0.00 0.00 -0.27 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 0.15 0.00 0.00 -0.23 0.00 0.00 0.56 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.14 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0.00 -0.31 -0.16 0.00 0.06 -0.25 0.00 0.12 0.03 0.00 -0.08 -0.10 0.00 0.00 0.12 0.00 -0.04 -0.02 0.00 0.00 0.13 0.00 0.02 0.14 0.00 -0.02 0.13 0.00 -0.02 0.10 0.00 0.03 0.11 0.00 -0.28 -0.06 0.00 0.02 -0.09 0.00 0.02 -0.09 0.00 0.00 0.14 0.00 -0.02 0.14 0.00 -0.35 0.01 0.00 -0.31 -0.24 0.00 -0.35 0.01 0.00 0.08 -0.02 0.00 0.08 -0.04 0.00 -0.17 0.05 0.00 -0.03 0.20 0.00 0.10 0.00 0.00 0.07 0.00 0.00 -0.05 0.10 0.00 0.07 0.00 0.00 0.05 0.01 0.00 0.00 -0.13 0.00 0.04 0.02 0.00 0.04 0.02 0.00 0.04 -0.02 0.00 0.05 -0.02 0.00 0.05 -0.01 0.00 -0.29 -0.19 0.00 0.06 -0.21 0.01 0.06 -0.21 -0.01 0.03 0.02 0.00 0.02 -0.03 0.00 -0.40 -0.10 0.00 -0.34 -0.43 0.00 -0.40 -0.10 0.00 0.07 -0.06 0.00 0.00 0.00 -0.15 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.13 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.14 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 -0.03 0.17 0.04 -0.17 -0.17 -0.04 -0.17 0.00 0.00 0.37 0.00 0.00 -0.21 -0.36 -0.07 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