Gaussian 09 GINC-KIMIK2019 CBGUSER 000230308 EM64L-G09RevD.01 4-Jan-2018 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 194.12589999999994 0 1 AuxInfo=1/0/N:13,14,8,9,11,12,7,6,10,15,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:28OO1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s1;s8s10;s9s10;s7;s1;s2s4s5;s8;s9;s11;s12;s13;s13;s13;s4;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20421.inp" -scrdir="/scratch/" chk=000230308.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 000230308 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 10 14 15 4 7 15 23 15 27 28 7 8 9 13 11 16 12 17 11 12 18 19 20 21 22 24 25 26 1.3759 1.4485 1.2092 1.3826 1.3061 1.4407 1.0291 1.4251 1.0079 1.0158 1.4835 1.4096 1.4032 1.5009 1.388 1.0903 1.3976 1.0937 1.4123 1.3998 1.0873 1.0847 1.1004 1.0981 1.0992 1.0936 1.094 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 10 4 3 3 15 15 15 27 7 7 8 3 3 6 6 6 11 6 6 12 1 1 11 8 8 10 9 9 10 7 7 7 20 20 21 1 1 1 24 24 25 2 2 4 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 14 7 15 23 23 27 28 28 8 9 9 6 13 13 11 16 16 12 17 17 11 12 12 10 18 18 10 19 19 20 21 22 21 22 22 24 25 26 25 26 26 4 5 5 117.8956 120.8904 114.3312 118.9871 117.695 120.5951 114.7318 112.8232 119.9972 120.2497 119.7477 115.647 126.8389 117.514 120.5219 119.9275 119.5483 120.712 119.677 119.6093 112.5686 125.6446 121.7867 118.7148 121.8433 119.4403 118.5071 119.7633 121.7269 111.9276 111.64 111.7226 107.022 105.8743 108.3517 110.3085 110.3283 101.7572 111.9702 111.0478 110.9853 126.5501 121.1126 112.3343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 14 14 10 10 10 7 7 4 4 3 3 23 23 27 27 28 28 8 8 9 9 7 7 9 9 7 7 8 8 3 3 3 6 6 6 6 6 16 16 6 6 17 17 1 1 12 12 1 1 11 11 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 4 4 7 7 15 15 15 15 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 11 12 24 25 26 15 23 6 13 2 5 2 5 2 4 2 4 3 13 3 13 11 16 11 16 12 17 12 17 20 21 22 20 21 22 10 18 10 18 10 19 10 19 8 18 8 18 9 19 9 19 178.3423 -1.8052 62.9164 -61.314 -179.1672 -175.0239 -28.5505 -176.6426 3.4574 -10.2883 170.3318 -157.2195 23.4007 -151.7987 27.6194 -11.5806 167.8376 -135.5587 44.3511 43.5995 -136.4907 -179.799 0.7587 1.0385 -178.4037 179.6445 -0.8474 -1.1952 178.3129 -166.6232 73.4293 -48.0827 13.4784 -106.4691 132.019 -0.3471 -179.8846 179.0972 -0.4403 0.6517 -179.9369 -178.8568 0.5546 179.6581 -0.7931 -0.2008 179.348 -179.7891 0.8116 0.0506 -179.3487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 5937 LenP2D= 19729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.40D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00187 0.00735 0.01048 0.01243 0.01264 0.01384 0.01539 0.01561 0.01804 0.01988 0.02000 0.02023 0.02068 0.02088 0.02105 0.02112 0.02122 0.02159 0.04931 0.05091 0.07015 0.07215 0.09984 0.10599 0.14821 0.15784 0.15999 0.16000 0.16002 0.16003 0.16009 0.16030 0.16056 0.16091 0.16173 0.16336 0.16643 0.21990 0.22085 0.22943 0.24059 0.24489 0.24899 0.25042 0.25220 0.25821 0.29110 0.29981 0.32495 0.33623 0.33712 0.33893 0.33940 0.34045 0.34371 0.34441 0.34610 0.34929 0.35133 0.35528 0.36675 0.38961 0.39756 0.40842 0.41720 0.42522 0.43347 0.44803 0.44877 0.45307 0.45413 0.46641 0.48435 0.49402 0.51834 0.68091 0.89985 RFO step: Lambda=-7.81901442D-08. 1 2 3 0.00122414 0.00000165 0.00000000 0.00000449 0.00000424 0.00000424 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.65026 2.76943 2.37377 2.60826 2.50792 2.67919 1.94329 2.64413 1.92362 1.92107 2.80913 2.69248 2.69360 2.87752 2.65784 2.06874 2.65682 2.06760 2.67468 2.68398 2.06764 2.06782 2.07454 2.09626 2.09643 2.09241 2.09239 2.07843 2.05134 2.07009 2.07994 2.11992 2.08326 2.17417 2.03121 2.07680 2.14444 2.08870 2.05004 2.02228 2.13399 2.12691 2.11949 2.11022 2.05346 2.12473 2.05859 2.09986 2.01736 2.17716 2.08867 2.09524 2.11651 2.07144 2.08820 2.08068 2.11431 1.96377 1.94185 1.93842 1.87034 1.86401 1.88114 1.94257 1.94303 1.83449 1.91229 1.91508 1.91498 2.17767 2.14425 1.96126 -3.14022 0.00125 1.07089 -1.06811 -3.14026 3.12163 -0.00749 3.13783 -0.00374 -0.03557 3.11040 3.09382 -0.04340 3.08529 -0.06058 -0.00750 3.12982 -3.08983 0.05174 0.04829 -3.09333 3.13955 0.00392 0.00136 -3.13427 -3.14020 0.00073 -0.00190 3.13903 -3.08240 1.10171 -0.99384 0.05921 -2.03987 2.14777 0.00016 -3.14043 3.13598 -0.00461 0.00090 -3.13956 -3.14001 0.00271 3.14026 -0.00230 -0.00121 3.13941 -3.14078 -0.00033 0.00068 3.14113 0.00000 0.00000 -0.00006 -0.00005 0.00004 0.00004 -0.00001 -0.00007 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00011 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00002 0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00009 -0.00024 -0.00005 0.00013 0.00004 -0.00007 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00006 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 0.00014 -0.00002 0.00000 0.00000 0.00014 -0.00006 -0.00008 0.00010 -0.00009 -0.00002 -0.00001 -0.00007 0.00008 0.00001 0.00006 -0.00007 0.00000 -0.00002 0.00002 0.00005 0.00001 -0.00005 0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00007 0.00002 0.00003 0.00001 -0.00011 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00006 -0.00013 -0.00013 0.00011 0.00010 0.00011 0.00026 -0.00025 0.00004 -0.00008 0.00146 0.00124 0.00196 0.00174 0.00245 0.00267 0.00045 0.00066 0.00012 0.00024 -0.00003 0.00009 -0.00010 0.00001 0.00005 0.00016 0.00009 0.00004 -0.00006 -0.00011 0.00119 0.00112 0.00111 0.00106 0.00099 0.00099 -0.00001 0.00003 -0.00012 -0.00008 0.00002 -0.00001 0.00007 0.00004 -0.00002 -0.00006 -0.00003 -0.00007 0.00001 0.00004 0.00002 0.00005 0.00001 0.00001 0.00001 -0.00006 0.00005 0.00004 -0.00001 -0.00016 -0.00001 0.00001 -0.00011 -0.00004 0.00002 0.00008 0.00001 0.00000 -0.00004 0.00000 -0.00004 0.00003 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00027 -0.00002 0.00003 0.00000 0.00021 -0.00008 -0.00009 0.00001 -0.00003 0.00002 -0.00005 0.00006 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00009 -0.00012 -0.00007 0.00015 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00008 0.00007 0.00001 -0.00020 -0.00016 0.00015 0.00020 0.00017 0.00050 -0.00030 0.00030 0.00038 -0.00043 -0.00035 0.00036 0.00043 0.00067 0.00060 -0.00046 -0.00053 -0.00059 -0.00067 -0.00054 -0.00062 0.00001 -0.00011 -0.00003 -0.00015 -0.00001 0.00004 0.00003 0.00009 -0.00182 -0.00178 -0.00173 -0.00174 -0.00170 -0.00165 0.00001 -0.00003 0.00013 0.00009 -0.00001 0.00001 -0.00007 -0.00004 0.00004 0.00009 0.00001 0.00005 -0.00005 -0.00007 -0.00001 -0.00003 -0.00003 0.00003 -0.00008 -0.00030 0.00000 0.00017 0.00003 -0.00023 -0.00002 -0.00001 -0.00011 -0.00007 0.00005 0.00008 0.00005 0.00000 -0.00006 0.00000 -0.00005 0.00009 0.00001 0.00001 -0.00002 0.00004 0.00002 0.00000 0.00000 -0.00001 0.00006 0.00041 -0.00003 0.00003 0.00001 0.00038 -0.00011 -0.00014 0.00012 -0.00012 0.00000 -0.00006 -0.00001 0.00006 -0.00001 0.00007 -0.00006 -0.00001 -0.00004 0.00005 0.00006 0.00001 -0.00007 0.00005 -0.00009 0.00004 0.00004 -0.00001 -0.00003 0.00005 0.00011 -0.00009 -0.00006 0.00004 -0.00005 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00014 0.00007 0.00007 -0.00033 -0.00028 0.00026 0.00030 0.00027 0.00076 -0.00054 0.00034 0.00030 0.00104 0.00089 0.00232 0.00217 0.00312 0.00327 -0.00001 0.00014 -0.00047 -0.00043 -0.00057 -0.00053 -0.00009 -0.00009 0.00001 0.00001 0.00008 0.00008 -0.00002 -0.00002 -0.00063 -0.00067 -0.00062 -0.00067 -0.00071 -0.00066 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00002 2.65023 2.76946 2.37368 2.60796 2.50792 2.67936 1.94332 2.64390 1.92360 1.92107 2.80902 2.69241 2.69364 2.87759 2.65788 2.06873 2.65676 2.06760 2.67463 2.68407 2.06765 2.06783 2.07452 2.09629 2.09645 2.09241 2.09239 2.07842 2.05139 2.07050 2.07991 2.11995 2.08327 2.17455 2.03110 2.07666 2.14456 2.08858 2.05004 2.02223 2.13398 2.12698 2.11948 2.11029 2.05340 2.12472 2.05854 2.09992 2.01742 2.17717 2.08860 2.09529 2.11642 2.07148 2.08824 2.08067 2.11428 1.96382 1.94196 1.93833 1.87028 1.86405 1.88109 1.94258 1.94301 1.83449 1.91227 1.91509 1.91501 2.17753 2.14432 1.96133 -3.14055 0.00096 1.07114 -1.06781 -3.13999 3.12239 -0.00804 3.13817 -0.00345 -0.03453 3.11129 3.09613 -0.04124 3.08841 -0.05731 -0.00750 3.12996 -3.09030 0.05131 0.04772 -3.09386 3.13946 0.00383 0.00138 -3.13426 -3.14013 0.00080 -0.00192 3.13901 -3.08303 1.10104 -0.99446 0.05854 -2.04057 2.14712 0.00017 -3.14043 3.13599 -0.00460 0.00091 -3.13956 -3.14000 0.00271 3.14029 -0.00228 -0.00123 3.13939 -3.14081 -0.00036 0.00070 3.14115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000018 0.008943 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.584595e-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 R25 R26 R27 R28 1 1 2 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 10 14 15 4 7 15 23 15 27 28 7 8 9 13 11 16 12 17 11 12 18 19 20 21 22 24 25 26 1.4025 1.4655 1.2561 1.3802 1.3271 1.4178 1.0283 1.3992 1.0179 1.0166 1.4865 1.4248 1.4254 1.5227 1.4065 1.0947 1.4059 1.0941 1.4154 1.4203 1.0941 1.0942 1.0978 1.1093 1.1094 1.1073 1.1072 1.0999 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 10 4 3 3 15 15 15 27 7 7 8 3 3 6 6 6 11 6 6 12 1 1 11 8 8 10 9 9 10 7 7 7 20 20 21 1 1 1 24 24 25 2 2 4 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 14 7 15 23 23 27 28 28 8 9 9 6 13 13 11 16 16 12 17 17 11 12 12 10 18 18 10 19 19 20 21 22 21 22 22 24 25 26 25 26 26 4 5 5 117.5329 118.6075 119.1715 121.4624 119.3622 124.5709 116.3798 118.9917 122.8675 119.6734 117.4588 115.8684 122.2686 121.863 121.4377 120.9066 117.6548 121.7383 117.9483 120.3134 115.586 124.742 119.672 120.0483 121.2671 118.6847 119.6449 119.214 121.1411 112.5157 111.2601 111.0636 107.1627 106.8001 107.7812 111.3012 111.3274 105.1083 109.5664 109.7263 109.7204 124.7713 122.8562 112.372 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 14 14 10 10 10 7 7 4 4 3 3 23 23 27 27 28 28 8 8 9 9 7 7 9 9 7 7 8 8 3 3 3 6 6 6 6 6 16 16 6 6 17 17 1 1 12 12 1 1 11 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 4 4 7 7 15 15 15 15 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 11 12 24 25 26 15 23 6 13 2 5 2 5 2 4 2 4 3 13 3 13 11 16 11 16 12 17 12 17 20 21 22 20 21 22 10 18 10 18 10 19 10 19 8 18 8 18 9 19 9 -179.9213 0.0714 61.3573 -61.1982 -179.9238 178.856 -0.4292 179.7844 -0.2145 -2.0378 178.2129 177.2626 -2.4867 176.774 -3.4711 -0.4294 179.3254 -177.0342 2.9647 2.7666 -177.2345 179.883 0.2246 0.0781 -179.5804 -179.9204 0.0416 -0.1089 179.853 -176.6085 63.1232 -56.9427 3.3926 -116.8757 123.0584 0.0092 -179.9336 179.6784 -0.2644 0.0518 -179.8836 -179.9092 0.1553 179.9239 -0.1318 -0.0692 179.875 -179.9533 -0.0191 0.0392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:13,14,8,9,11,12,7,6,10,15,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:28OO1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s1;s8s10;s9s10;s7;s1;s2s4s5;s8;s9;s11;s12;s13;s13;s13;s4;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.294909 0.000000 6.333877 2.752790 0.000000 7.708351 2.369091 1.382586 0.000000 9.885994 2.296504 3.620957 2.380589 0.000000 4.152152 4.884404 2.363049 3.664593 5.977263 0.000000 5.634811 4.058846 1.306126 2.339172 4.706361 1.483486 0.000000 3.603664 6.060322 3.537115 4.757622 7.043897 1.409589 2.505713 0.000000 3.705971 4.900626 2.895237 4.222796 6.384961 1.403195 2.503398 2.432843 0.000000 1.375887 7.041777 4.973065 6.342607 8.548273 2.782489 4.265975 2.409249 2.404220 0.000000 2.319281 7.049482 4.705342 6.007040 8.267715 2.429120 3.782875 1.387963 2.810907 1.412268 0.000000 2.469262 6.081132 4.249532 5.598993 7.718658 2.434240 3.790792 2.816610 1.397629 1.399803 2.456958 0.000000 6.440764 5.104733 2.511863 2.916766 5.131251 2.551602 1.500911 3.040031 3.727960 5.134497 4.377896 4.893564 0.000000 1.448505 8.733213 7.067766 8.436767 10.514278 5.076946 6.536451 4.824211 4.268047 2.419940 3.662566 2.873125 7.479251 0.000000 8.518067 1.209153 2.372467 1.440720 1.425143 4.721428 3.593965 5.858337 5.019940 7.194067 7.009078 6.328288 4.346588 9.106295 0.000000 4.465229 6.383389 3.815800 4.841906 7.062724 2.170031 2.716588 1.090254 3.420466 3.400662 2.146536 3.906764 2.795124 5.776783 6.020127 0.000000 4.615494 4.259217 2.686272 3.859088 5.841726 2.164472 2.712399 3.423031 1.093739 3.398249 3.904487 2.158745 4.010127 4.942470 4.473611 4.322478 0.000000 2.495863 7.999570 5.643944 6.900116 9.140625 3.426337 4.671850 2.168205 3.897800 2.164774 1.087306 3.430703 5.069591 3.943309 7.926276 2.499423 4.991361 0.000000 2.778924 6.415842 4.934285 6.231550 8.214735 3.413303 4.655121 3.901210 2.152888 2.175498 3.445793 1.084655 5.814449 2.598360 6.807807 4.991311 2.476503 4.331691 0.000000 5.999413 6.079778 3.387261 3.968275 6.216536 2.627954 2.167270 2.762814 3.790359 4.786775 3.952658 4.741800 1.100373 7.097735 5.392569 2.486081 4.260009 4.538284 5.694766 0.000000 6.974625 5.339114 2.959135 3.150783 5.116640 3.201329 2.161968 3.397169 4.504769 5.706939 4.762314 5.622243 1.098087 8.111970 4.500410 2.831614 4.853826 5.305033 6.597481 1.767499 0.000000 7.280383 5.109014 2.819548 2.805428 4.818742 3.360993 2.163823 4.045102 4.314983 5.963904 5.338471 5.555932 1.099178 8.223298 4.220046 3.875604 4.361385 6.071169 6.375344 1.755187 1.781580 0.000000 8.193733 3.220344 2.085558 1.029079 2.533313 4.063861 2.608839 4.958923 4.869192 6.826201 6.297338 6.236209 2.649399 9.044531 2.124338 4.821342 4.653743 7.096408 6.966132 3.743777 2.614024 2.439787 0.000000 2.096108 8.791014 7.097162 8.427256 10.527788 5.143824 6.549361 5.068553 4.206926 2.739460 4.039938 2.862650 7.441142 1.093584 9.130730 6.064000 4.755582 4.448451 2.396850 7.016799 8.190193 8.071443 9.053420 0.000000 2.096654 8.243371 6.876632 8.232564 10.165672 5.131292 6.536813 5.045334 4.200450 2.728668 4.016633 2.863786 7.646391 1.093979 8.743542 6.031907 4.747832 4.417525 2.410861 7.416769 8.253143 8.387887 8.919065 1.813253 0.000000 1.987853 9.768600 8.075304 9.451881 11.543647 6.013542 7.490978 5.585186 5.310878 3.257492 4.303023 3.927509 8.361383 1.097867 10.139519 6.449391 6.027633 4.326240 3.695049 7.911222 8.942057 9.144526 10.023497 1.806551 1.806200 0.000000 10.280887 3.158503 3.948240 2.580333 1.007918 6.238098 4.857187 7.282488 6.738311 8.917836 8.566907 8.114909 5.003755 10.960078 2.123469 7.226111 6.214878 9.423433 8.652298 6.065754 4.980045 4.510084 2.433888 10.913711 10.696267 11.991801 0.000000 10.561478 2.485314 4.423285 3.283222 1.015795 6.782007 5.589354 7.889345 7.056249 9.249389 9.061182 8.348710 6.111076 11.100158 2.067410 7.965502 6.425577 9.955677 8.753179 7.189554 6.120777 5.790813 3.541041 11.112540 10.675716 12.138972 1.685826 0.000000 1.4815477 0.2299794 0.2058076 -10.02629 -9.95765 -9.94567 -9.93928 -9.90428 -9.90219 -9.90093 -9.89866 -9.89821 -9.89547 -0.98465 -0.97848 -0.92225 -0.83017 -0.78912 -0.76158 -0.69157 -0.68413 -0.66624 -0.63446 -0.57476 -0.55317 -0.53909 -0.52828 -0.49990 -0.48333 -0.46262 -0.43924 -0.42649 -0.41932 -0.41210 -0.40015 -0.39865 -0.38336 -0.37697 -0.37074 -0.35790 -0.35493 -0.33784 -0.31990 -0.31859 -0.30796 -0.27838 -0.27575 -0.23470 -0.22783 -0.22004 -0.21228 -0.21000 -0.17751 -0.05107 -0.03164 0.00014 0.01151 0.03921 0.05326 0.07671 0.09476 0.09593 0.10526 0.11363 0.11593 0.13297 0.14149 0.14827 0.15757 0.16317 0.16566 0.17066 0.17839 0.18217 0.18886 0.20433 0.21178 0.22256 0.22808 0.23007 0.26034 0.26252 0.27618 0.28382 0.29218 0.29918 0.30630 0.31214 0.31626 0.32043 0.33425 0.34183 0.34727 0.36383 0.37365 0.38852 0.39061 0.39688 0.41393 0.41495 0.42790 0.43209 0.43829 0.45057 0.45553 0.46394 0.47019 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140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78786 -18.73282 -14.05343 -14.02176 -14.01279 -10.02629 -9.95765 -9.94567 -9.93928 -9.90428 -9.90219 -9.90093 -9.89866 -9.89821 -9.89547 -0.98465 -0.97848 -0.92225 -0.83017 -0.78912 -0.76158 -0.69157 -0.68413 -0.66624 -0.63446 -0.57476 -0.55317 -0.53909 -0.52828 -0.49990 -0.48333 -0.46262 -0.43924 -0.42649 -0.41932 -0.41210 -0.40015 -0.39865 -0.38336 -0.37697 -0.37074 -0.35790 -0.35493 -0.33784 -0.31990 -0.31859 -0.30796 -0.27838 -0.27575 -0.23470 -0.22783 -0.22004 -0.21228 -0.21000 -0.17751 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13228 0.85939 0.94381 0.89043 1.05618 1.11686 1.27790 0.24925 0.28312 0.44943 1.13245 0.85924 0.97600 0.82019 1.29342 1.06811 1.05131 0.41460 0.22612 0.35889 1.15986 0.83013 0.89900 0.77142 0.83232 1.15482 0.89749 -0.07819 0.23378 0.26416 1.15925 0.83107 0.83617 0.73163 0.90333 0.97402 1.19574 0.11945 0.16188 0.48896 1.15920 0.83123 0.83065 0.74102 0.94129 1.02816 1.15462 0.19459 0.26485 0.48771 1.17430 0.81391 0.75340 0.42427 0.89472 0.90201 0.82899 -0.10418 -0.13451 0.08907 1.17433 0.81403 0.76399 0.36151 0.90696 0.87890 0.79682 -0.03099 0.09607 0.23382 1.17436 0.81401 0.75208 0.53658 0.91948 0.90569 0.80409 0.04330 0.19566 0.21038 1.17438 0.81394 0.75353 0.56432 0.92689 0.89134 0.79777 0.12085 0.11578 0.21706 1.17444 0.81400 0.77979 0.29005 0.77518 0.92752 0.84493 -0.01789 -0.04490 0.12343 1.17432 0.81407 0.74944 0.53331 0.93290 0.88606 0.82364 0.10814 0.12488 0.22557 1.17427 0.81410 0.74578 0.51331 0.91702 0.91027 0.83376 0.03814 0.18657 0.23447 1.17415 0.81430 0.72403 0.70641 0.94363 0.88867 0.92203 0.27482 0.16085 0.21116 1.17432 0.81428 0.75157 0.68050 0.93252 0.77202 0.94792 0.20360 0.09001 0.17389 1.17450 0.81450 0.79997 0.12513 0.84923 0.86356 0.78066 0.10922 0.07563 0.15260 0.52032 0.24348 0.51289 0.22687 0.51469 0.22986 0.51914 0.23361 0.50850 0.22382 0.50920 0.25277 0.50854 0.25250 0.49625 0.21665 0.51716 0.26030 0.51659 0.25722 0.51433 0.24244 0.50341 0.20662 0.49348 0.17960 -1.0383 -3.2253 2.4008 4.1526 -59.5880 -82.2659 -90.9894 20.5839 -4.8990 4.3792 18.0264 -4.6515 -13.3749 20.5839 -4.8990 4.3792 -124.6088 -9.5003 1.7618 28.6993 19.6042 43.0476 6.9910 1.1829 3.5093 5.4552 -3985.0736 -898.3292 -217.3048 121.7044 -139.5715 -16.3889 31.3560 -22.3628 11.2038 -969.0154 -986.2745 -178.0452 22.5699 -25.6089 -28.8802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:13,14,8,9,11,12,7,6,10,15,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:28OO1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s1;s8s10;s9s10;s7;s1;s2s4s5;s8;s9;s11;s12;s13;s13;s13;s4;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.535890 0.000000 6.433747 2.812534 0.000000 7.803191 2.370502 1.380232 0.000000 10.025669 2.332985 3.622768 2.340508 0.000000 4.257697 5.022391 2.385907 3.667493 5.986468 0.000000 5.744223 4.136931 1.327133 2.328182 4.667322 1.486529 0.000000 3.686395 6.427028 3.710967 4.880407 7.220527 1.424800 2.557089 0.000000 3.759573 4.813224 2.772187 4.150421 6.291071 1.425389 2.517823 2.436129 0.000000 1.402458 7.255523 5.047052 6.410782 8.652970 2.858341 4.344477 2.444390 2.443209 0.000000 2.384263 7.408183 4.854306 6.122383 8.450822 2.469534 3.845444 1.406467 2.816381 1.415382 0.000000 2.500893 6.052956 4.177713 5.555323 7.667335 2.473203 3.821207 2.822789 1.405929 1.420304 2.451708 0.000000 6.675878 5.062443 2.497551 2.801989 4.897660 2.630258 1.522716 3.065790 3.921983 5.327830 4.472045 5.102353 0.000000 1.465518 8.797081 7.069126 8.447392 10.538183 5.161252 6.612284 4.895694 4.297393 2.452512 3.725423 2.892346 7.729894 0.000000 8.706555 1.256143 2.413035 1.417767 1.399215 4.796579 3.619462 6.114581 4.952808 7.352293 7.262163 6.309591 4.218939 9.165763 0.000000 4.530198 6.919131 4.112824 5.075175 7.376261 2.197909 2.810905 1.094728 3.442468 3.420370 2.146126 3.916997 2.729042 5.839560 6.419362 0.000000 4.665867 3.879789 2.391509 3.677419 5.598276 2.165801 2.693779 3.422190 1.094126 3.439035 3.910423 2.174065 4.212382 4.964352 4.212243 4.344557 0.000000 2.564445 8.460398 5.840761 7.055801 9.394896 3.465700 4.738898 2.184664 3.910371 2.164977 1.094149 3.435444 5.122581 4.026574 8.253633 2.482714 5.004462 0.000000 2.793778 6.233326 4.796773 6.137286 8.083327 3.454309 4.679918 3.916878 2.162345 2.195926 3.451409 1.094244 6.054089 2.591297 6.691407 5.011200 2.492260 4.348156 0.000000 6.303769 6.091433 3.404549 3.883465 5.991112 2.739936 2.191826 2.622639 4.155601 5.047189 3.968299 5.120437 1.097801 7.497317 5.300460 1.949966 4.692412 4.427360 6.158552 0.000000 7.349424 5.148562 2.866070 2.855167 4.690137 3.344410 2.184985 3.777173 4.566578 6.012347 5.156152 5.764438 1.109291 8.394313 4.197328 3.382245 4.770810 5.769175 6.688056 1.776061 0.000000 7.412827 5.048167 2.824956 2.775642 4.602173 3.378606 2.182581 3.869570 4.566090 6.069073 5.245785 5.783009 1.109383 8.435192 4.103829 3.517035 4.732749 5.880959 6.689107 1.771981 1.792452 0.000000 8.289704 3.267478 2.108120 1.028346 2.487005 4.043054 2.568610 5.057071 4.800293 6.887277 6.397216 6.195876 2.428880 9.066103 2.120687 5.028404 4.498180 7.234877 6.886640 3.514528 2.305704 2.214271 0.000000 2.133711 8.498744 6.947569 8.305521 10.321678 5.211650 6.602166 5.124778 4.222391 2.776938 4.093617 2.879218 7.790130 1.107255 8.939379 6.112572 4.758830 4.522879 2.386952 7.635139 8.541621 8.378814 8.973120 0.000000 2.134027 8.474660 6.930291 8.288874 10.292782 5.211456 6.601402 5.125282 4.220393 2.776208 4.094086 2.876435 7.804930 1.107245 8.915221 6.111890 4.755526 4.523481 2.382606 7.675645 8.358991 8.577558 8.964541 1.809193 0.000000 2.048822 9.896854 8.131650 9.511624 11.625247 6.140969 7.612288 5.718376 5.363816 3.328286 4.432873 3.964777 8.655819 1.099855 10.256985 6.578935 6.060664 4.493547 3.685216 8.337242 9.318861 9.369811 10.101195 1.804935 1.804862 0.000000 10.360373 3.263249 3.938476 2.561276 1.017937 6.186037 4.762654 7.298159 6.701050 8.965803 8.605358 8.102438 4.669191 10.993455 2.147180 7.301797 6.138712 9.481239 8.626852 5.728895 4.340202 4.287640 2.277277 10.828532 10.792062 12.063427 0.000000 10.762039 2.536531 4.453508 3.263558 1.016589 6.838727 5.584079 8.121586 7.004667 9.413167 9.307434 8.344778 5.901018 11.176675 2.062832 8.333973 6.213333 10.280975 8.660034 6.996034 5.693591 5.597400 3.500362 10.916181 10.885281 12.272627 1.752932 0.000000 1.4757176 0.2272164 0.1974305 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 5918 LenP2D= 19646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.80D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -702.320916991137 -702.238274869010 0.082642122127 -702.531004293942 -0.292729424933 -702.536014066392 -0.005009772450 -702.593047078185 -0.057033011793 -702.629942745944 -0.036895667758 -702.630553306116 -0.000610560173 -702.630915781437 -0.000362475321 -702.630938269871 -0.000022488434 -702.630942203185 -0.000003933314 -702.630906821036 0.000035382149 -702.630906743981 0.000000077055 -702.630906988894 -0.000000244913 -702.630907026356 -0.000000037462 -702.630907038905 -0.000000012549 -702.630907039447 -0.000000000542 -702.630907039487 -0.000000000040 -702.630907039509 -0.000000000022 -702.630907039503 0.000000000006 -702.630907040 19 6.999562608326e+02 -3.485975209589e+03 1.160731591086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.08513656e-01 -1.26891406e+00 9.44563697e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011760050 -0.001425729 -0.003500862 0.025454051 0.056223982 -0.015389155 0.002438200 0.014288754 0.005975115 -0.007123477 0.002611764 -0.012253796 0.009146374 0.001493610 0.004535301 -0.012765666 -0.000476434 0.000053132 0.010179190 -0.000097849 -0.001314454 -0.001589728 -0.007844939 0.000827357 -0.006044598 0.006552763 0.003041062 0.003650273 -0.011403665 -0.006336237 -0.001015851 0.000487200 0.000093022 0.000774854 0.004562475 0.001302896 -0.001506288 -0.009408503 0.003865743 0.009181433 -0.007632575 -0.006132071 -0.033301791 -0.055383810 0.016256331 -0.001238286 -0.003519448 -0.001382931 -0.001779521 -0.001200181 -0.000399794 0.003778521 -0.001007156 -0.001811689 0.002450059 0.005325572 0.002464407 0.001631794 0.001637441 -0.001340322 -0.004274989 -0.005093188 -0.004408465 -0.006306547 0.000599312 0.002537756 -0.004140999 -0.001211146 0.003364378 0.000325654 0.004572735 0.008182295 -0.001946915 0.008701384 -0.000998315 0.002991421 0.007189642 0.002847680 -0.001245360 -0.014043710 0.005636080 0.000518145 0.005501697 -0.005714465 0.056223982 0.011377073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -702.647738384141 -702.647754123815 -0.000015739674 -702.647754094722 0.000000029093 -702.647754172870 -0.000000078148 -702.647754190743 -0.000000017872 -702.647754192898 -0.000000002156 -702.647754192932 -0.000000000034 -702.647754192955 -0.000000000024 -702.647754192961 -0.000000000006 -702.647754193 9 6.993288179748e+02 -3.469918600604e+03 1.153047233254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791659 -18.724788 -14.057615 -14.027653 -14.020860 -10.027986 -9.962035 -9.949428 -9.946146 -9.912712 -9.911360 -9.906906 -9.902958 -9.900427 -9.897845 -0.966703 -0.965215 -0.914789 -0.833227 -0.784490 -0.758617 -0.689308 -0.679984 -0.665288 -0.635135 -0.582009 -0.549651 -0.546102 -0.529979 -0.509215 -0.482127 -0.467526 -0.443412 -0.423405 -0.411158 -0.409548 -0.406977 -0.397257 -0.381163 -0.374626 -0.369162 -0.355306 -0.346895 -0.337051 -0.327263 -0.315118 -0.309094 -0.279098 -0.276668 -0.226014 -0.224797 -0.224020 -0.219712 -0.207291 -0.173236 -0.065103 -0.033606 0.006867 0.022539 0.027142 0.045181 0.069273 0.092823 0.096899 0.098790 0.108568 0.113473 0.120942 0.129840 0.150615 0.153067 0.161078 0.168304 0.168775 0.170271 0.185809 0.189165 0.201266 0.212951 0.221646 0.232533 0.238296 0.247315 0.262143 0.280243 0.288895 0.290200 0.296510 0.300338 0.304399 0.317297 0.325774 0.333792 0.337935 0.357054 0.358093 0.365110 0.384109 0.389180 0.391921 0.405155 0.407819 0.422317 0.429299 0.436735 0.440531 0.446640 0.456896 0.465168 0.474313 0.485779 0.502614 0.509461 0.518700 0.546397 0.560923 0.574413 0.604625 0.615465 0.631599 0.645154 0.660276 0.666702 0.706103 0.715818 0.751996 0.784001 0.786884 0.796626 0.801487 0.823940 0.855120 0.863588 0.875836 0.903470 0.915090 0.943501 0.949679 0.974186 0.991685 1.024355 1.045762 1.052905 1.054911 1.068831 1.084547 1.087348 1.120911 1.127906 1.152719 1.197033 1.228160 1.279294 1.294348 1.322416 1.354336 1.403666 1.480349 1.547309 1.659635 1.781569 22.301041 22.350082 22.513379 22.519324 22.579454 22.586166 22.620090 22.694325 22.729017 22.791173 31.422584 31.441704 31.555108 41.547682 41.557400 29.116527 29.117844 22.045916 22.046058 22.046712 15.961325 15.957056 15.958322 15.955628 15.955464 15.954610 15.954800 15.954312 15.954375 15.954192 2.542063 2.232206 2.296491 2.106288 1.695904 1.791331 1.724367 1.545906 1.570949 1.624701 1.791717 1.466572 1.682688 1.591970 1.493369 1.256720 1.677845 1.490484 1.590021 1.158268 1.239793 1.095260 1.359912 1.240251 1.259413 1.208209 1.488978 2.351917 1.056642 1.557797 1.484690 1.561342 1.530691 1.992704 1.893118 1.239702 1.896988 1.761663 2.399419 1.782920 1.765534 1.397312 1.987047 1.408670 2.112049 1.888099 1.366831 1.229098 1.560119 1.273930 1.226942 1.657123 1.356998 1.228300 1.631350 2.067366 1.673290 1.481588 1.423515 1.206526 1.883830 1.524098 1.392489 1.242703 1.504349 1.125741 1.295819 1.401170 1.552698 1.478297 1.263024 1.612119 1.282818 1.849021 2.098203 1.448452 1.676860 1.389224 1.598828 1.661094 1.737221 1.974740 1.818153 2.195391 1.897808 1.485910 2.123225 1.919188 1.585745 2.224409 1.531066 2.252314 2.578828 2.340044 2.040989 2.261269 1.623965 2.769157 2.801303 3.021189 1.970506 2.097373 2.203284 2.422984 3.103979 2.072693 2.244231 2.196847 2.222481 2.461138 2.610537 2.741513 2.687913 2.589056 2.647556 2.888580 2.829619 2.877874 2.650199 3.045469 2.850104 2.953234 2.733759 2.967339 2.781612 2.862291 2.502329 3.065416 2.539161 2.557383 2.690202 2.637128 2.812587 2.917505 2.898886 2.790521 2.664435 2.952119 3.286569 2.898109 3.480815 2.803391 2.978969 3.975188 5.054321 5.379839 57.411799 57.397722 57.393003 57.413293 57.407698 57.403897 57.391679 57.388557 57.398982 57.381259 80.084629 80.079166 80.052041 105.847552 105.841724 6.993288179748D+02 PT2242.800S Thu Jan 4 13:59:55 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.258650 -0.200336 0.035211 -0.401493 -0.633319 0.358022 0.004572 -0.355641 -0.375864 0.333439 -0.372332 -0.367683 -0.820045 -0.540628 0.254992 0.236200 0.260242 0.255454 0.247249 0.267675 0.238030 0.238959 0.287096 0.222536 0.226192 0.243239 0.289963 0.326920 0.00000 -10.02799 -9.96203 -9.94943 -9.94615 -9.91271 -9.91136 -9.90691 -9.90296 -9.90043 -9.89784 -0.96670 -0.96521 -0.91479 -0.83323 -0.78449 -0.75862 -0.68931 -0.67998 -0.66529 -0.63513 -0.58201 -0.54965 -0.54610 -0.52998 -0.50921 -0.48213 -0.46753 -0.44341 -0.42340 -0.41116 -0.40955 -0.40698 -0.39726 -0.38116 -0.37463 -0.36916 -0.35531 -0.34689 -0.33705 -0.32726 -0.31512 -0.30909 -0.27910 -0.27667 -0.22601 -0.22480 -0.22402 -0.21971 -0.20729 -0.17324 -0.06510 -0.03361 0.00687 0.02254 0.02714 0.04518 0.06927 0.09282 0.09690 0.09879 0.10857 0.11347 0.12094 0.12984 0.15062 0.15307 0.16108 0.16830 0.16877 0.17027 0.18581 0.18916 0.20127 0.21295 0.22165 0.23253 0.23830 0.24732 0.26214 0.28024 0.28890 0.29020 0.29651 0.30034 0.30440 0.31730 0.32577 0.33379 0.33794 0.35705 0.35809 0.36511 0.38411 0.38918 0.39192 0.40516 0.40782 0.42232 0.42930 0.43674 0.44053 0.44664 0.45690 0.46517 0.47431 0.48578 0.50261 0.50946 0.51870 0.54640 0.56092 0.57441 0.60462 0.61547 0.63160 0.64515 0.66028 0.66670 0.70610 0.71582 0.75200 0.78400 0.78688 0.79663 0.80149 0.82394 0.85512 0.86359 0.87584 0.90347 0.91509 0.94350 0.94968 0.97419 0.99168 1.02436 1.04576 1.05291 1.05491 1.06883 1.08455 1.08735 1.12091 1.12791 1.15272 1.19703 1.22816 1.27929 1.29435 1.32242 1.35434 1.40367 1.48035 1.54731 1.65963 1.78157 22.30104 22.35008 22.51338 22.51932 22.57945 22.58617 22.62009 22.69432 22.72902 22.79117 31.42258 31.44170 31.55511 41.54768 41.55740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79166 -18.72479 -14.05762 -14.02765 -14.02086 -10.02799 -9.96203 -9.94943 -9.94615 -9.91271 -9.91136 -9.90691 -9.90296 -9.90043 -9.89784 -0.96670 -0.96521 -0.91479 -0.83323 -0.78449 -0.75862 -0.68931 -0.67998 -0.66529 -0.63513 -0.58201 -0.54965 -0.54610 -0.52998 -0.50921 -0.48213 -0.46753 -0.44341 -0.42340 -0.41116 -0.40955 -0.40698 -0.39726 -0.38116 -0.37463 -0.36916 -0.35531 -0.34689 -0.33705 -0.32726 -0.31512 -0.30909 -0.27910 -0.27667 -0.22601 -0.22480 -0.22402 -0.21971 -0.20729 -0.17324 -0.06510 -0.03361 0.00687 0.02254 0.02714 0.04518 0.06927 0.09282 0.09690 0.09879 0.10857 0.11347 0.12094 0.12984 0.15062 0.15307 0.16108 0.16830 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5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13233 0.85936 0.94568 0.90039 1.05300 1.06823 1.30733 0.27052 0.24868 0.47868 1.13253 0.85919 0.97702 0.83954 1.28559 1.03219 1.06325 0.43979 0.23217 0.39071 1.15987 0.83008 0.89679 0.79746 0.82366 1.16164 0.88581 -0.04809 0.22455 0.26835 1.15916 0.83118 0.83077 0.70399 0.91205 0.97920 1.20697 0.12174 0.16157 0.49577 1.15909 0.83139 0.82018 0.72229 0.95294 0.98356 1.21405 0.20348 0.19882 0.56647 1.17435 0.81392 0.75136 0.46230 0.89146 0.91685 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.264211 -0.251977 -0.000128 -0.402412 -0.652276 0.348003 0.072525 -0.360971 -0.363524 0.326876 -0.377899 -0.355749 -0.810725 -0.537111 0.296291 0.206926 0.293514 0.247390 0.241525 0.255153 0.237706 0.232909 0.285275 0.223322 0.223369 0.243920 0.298361 0.343917 0.00000 -6.53625502e-01 -1.53230941e+00 -1.11382828e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6614 -3.8947 -0.2831 4.2437 -58.0926 -81.8693 -93.1202 26.3063 1.7995 -0.0040 19.6014 -4.1752 -15.4262 26.3063 1.7995 -0.0040 -157.5020 -17.0986 -27.4381 40.0270 -0.6304 -8.4489 0.1651 3.7651 -10.7120 5.3851 -4056.7776 -994.6497 -118.1624 297.4687 53.5501 25.0830 -25.7624 42.1412 -24.2751 -997.0367 -1007.8311 -191.6972 -1.2827 20.3863 -12.8709 0 -702.6477542 5.792E-9 2.735E-5 14.573195,-3.1041907,-11.4690043,19.5581193,1.3378542,-0.0029382 C01 [X(C10H13N3O2)] -0.6536255 -1.5323094 -0.1113828 @ -0.000007764 -0.000003028 -0.000001397 0.000000573 -0.000056995 -0.000000341 -0.000078374 -0.000031873 -0.000015135 0.000071639 0.000022019 0.000037145 0.000094077 0.000002101 -0.000032923 -0.000008514 -0.000040190 0.000006497 0.000072776 0.000027617 0.000005237 -0.000018610 0.000005587 0.000005440 0.000016356 0.000021654 -0.000008120 0.000017772 -0.000032720 0.000001852 0.000004824 0.000036589 0.000001930 -0.000043293 -0.000002321 -0.000001499 0.000020632 -0.000038037 0.000008869 0.000012642 0.000009299 -0.000001802 -0.000107246 0.000066069 -0.000005355 0.000005548 0.000004243 0.000008630 0.000000752 -0.000002804 0.000000656 -0.000005841 -0.000006864 0.000001020 -0.000000100 -0.000004011 -0.000001937 -0.000011325 0.000010558 -0.000017534 -0.000010416 -0.000009078 0.000000197 -0.000000822 0.000012109 0.000002418 0.000004561 0.000006799 -0.000016027 -0.000000007 -0.000001884 -0.000007052 -0.000003178 -0.000005564 0.000001882 -0.000002483 -0.000006147 -0.000000914 -0.000024779 0.000025548 0.000021622 0.000000601 -0.000008673 0.000006641 194.12589999999994 AuxInfo=1/0/N:13,14,8,9,11,12,7,6,10,15,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:28OO1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s1;s8s10;s9s10;s7;s1;s2s4s5;s8;s9;s11;s12;s13;s13;s13;s4;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000230308 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12589999999994 0 1 AuxInfo=1/0/N:13,14,8,9,11,12,7,6,10,15,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:28OO1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s1;s8s10;s9s10;s7;s1;s2s4s5;s8;s9;s11;s12;s13;s13;s13;s4;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21208.inp" -scrdir="/scratch/" chk=000230308-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230308 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000109 0.000033 0.151475 0.032633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.367790e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 914.8947547899 176 412 176 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:13,14,8,9,11,12,7,6,10,15,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:28OO1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s1;s8s10;s9s10;s7;s1;s2s4s5;s8;s9;s11;s12;s13;s13;s13;s4;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.535890 0.000000 6.433746 2.812534 0.000000 7.803191 2.370502 1.380232 0.000000 10.025669 2.332986 3.622768 2.340508 0.000000 4.257697 5.022390 2.385907 3.667492 5.986468 0.000000 5.744223 4.136931 1.327133 2.328182 4.667322 1.486529 0.000000 3.686395 6.427027 3.710967 4.880407 7.220527 1.424801 2.557089 0.000000 3.759573 4.813224 2.772187 4.150421 6.291071 1.425390 2.517823 2.436129 0.000000 1.402457 7.255523 5.047052 6.410782 8.652970 2.858342 4.344478 2.444391 2.443210 0.000000 2.384263 7.408182 4.854307 6.122383 8.450823 2.469534 3.845444 1.406467 2.816382 1.415382 0.000000 2.500893 6.052956 4.177713 5.555324 7.667336 2.473204 3.821208 2.822789 1.405929 1.420304 2.451709 0.000000 6.675878 5.062443 2.497551 2.801988 4.897660 2.630258 1.522716 3.065790 3.921983 5.327831 4.472045 5.102353 0.000000 1.465519 8.797081 7.069126 8.447392 10.538183 5.161253 6.612285 4.895694 4.297393 2.452512 3.725424 2.892346 7.729894 0.000000 8.706554 1.256144 2.413035 1.417766 1.399215 4.796579 3.619461 6.114581 4.952807 7.352294 7.262163 6.309591 4.218938 9.165764 0.000000 4.530198 6.919131 4.112824 5.075175 7.376261 2.197910 2.810905 1.094728 3.442469 3.420370 2.146126 3.916997 2.729042 5.839561 6.419361 0.000000 4.665867 3.879788 2.391508 3.677420 5.598276 2.165802 2.693780 3.422190 1.094125 3.439035 3.910424 2.174065 4.212382 4.964352 4.212242 4.344557 0.000000 2.564444 8.460398 5.840761 7.055801 9.394897 3.465701 4.738898 2.184665 3.910372 2.164977 1.094149 3.435444 5.122581 4.026574 8.253633 2.482714 5.004462 0.000000 2.793777 6.233325 4.796773 6.137286 8.083327 3.454309 4.679918 3.916878 2.162345 2.195926 3.451409 1.094243 6.054089 2.591298 6.691407 5.011199 2.492260 4.348155 0.000000 6.303769 6.091433 3.404549 3.883465 5.991112 2.739936 2.191825 2.622640 4.155602 5.047190 3.968299 5.120438 1.097802 7.497318 5.300460 1.949966 4.692412 4.427360 6.158552 0.000000 7.349424 5.148562 2.866070 2.855167 4.690137 3.344409 2.184984 3.777173 4.566578 6.012348 5.156152 5.764439 1.109291 8.394313 4.197328 3.382245 4.770810 5.769175 6.688056 1.776061 0.000000 7.412827 5.048168 2.824957 2.775642 4.602173 3.378606 2.182581 3.869570 4.566090 6.069074 5.245785 5.783009 1.109383 8.435193 4.103828 3.517035 4.732749 5.880959 6.689107 1.771981 1.792452 0.000000 8.289704 3.267479 2.108121 1.028346 2.487005 4.043054 2.568610 5.057071 4.800293 6.887278 6.397216 6.195876 2.428880 9.066103 2.120687 5.028404 4.498180 7.234877 6.886639 3.514528 2.305704 2.214271 0.000000 2.133711 8.498743 6.947568 8.305521 10.321678 5.211650 6.602166 5.124778 4.222391 2.776938 4.093617 2.879217 7.790130 1.107255 8.939379 6.112571 4.758830 4.522879 2.386951 7.635139 8.541621 8.378814 8.973120 0.000000 2.134026 8.474660 6.930291 8.288875 10.292782 5.211457 6.601403 5.125282 4.220394 2.776207 4.094086 2.876434 7.804930 1.107244 8.915221 6.111890 4.755526 4.523481 2.382606 7.675645 8.358991 8.577558 8.964541 1.809193 0.000000 2.048822 9.896853 8.131650 9.511625 11.625247 6.140970 7.612289 5.718377 5.363817 3.328286 4.432874 3.964777 8.655819 1.099855 10.256985 6.578936 6.060665 4.493547 3.685216 8.337243 9.318862 9.369811 10.101196 1.804935 1.804862 0.000000 10.360373 3.263250 3.938476 2.561276 1.017937 6.186036 4.762653 7.298159 6.701049 8.965803 8.605358 8.102438 4.669190 10.993455 2.147179 7.301796 6.138711 9.481239 8.626852 5.728894 4.340202 4.287640 2.277276 10.828531 10.792062 12.063427 0.000000 10.762038 2.536531 4.453508 3.263557 1.016588 6.838726 5.584078 8.121585 7.004666 9.413167 9.307433 8.344777 5.901017 11.176675 2.062832 8.333972 6.213333 10.280974 8.660034 6.996033 5.693591 5.597400 3.500361 10.916181 10.885280 12.272626 1.752932 0.000000 C10H13N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:13,14,8,9,11,12,7,6,10,15,5,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:28OO1N2NNC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s6;s1;s8s10;s9s10;s7;s1;s2s4s5;s8;s9;s11;s12;s13;s13;s13;s4;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4757173 0.2272164 0.1974305 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= 6786 NPrTT= 34807 LenC2= 5918 LenP2D= 19646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.80D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -702.342970765210 -702.185871284939 0.157099480271 -702.543211207172 -0.357339922233 -702.597059272728 -0.053848065555 -702.631426653013 -0.034367380285 -702.646765943584 -0.015339290571 -702.647733804253 -0.000967860668 -702.647842222313 -0.000108418061 -702.647855766431 -0.000013544118 -702.647857512720 -0.000001746289 -702.647755323714 0.000102189006 -702.647755065023 0.000000258691 -702.647755505090 -0.000000440067 -702.647755522299 -0.000000017209 -702.647755538547 -0.000000016249 -702.647755539454 -0.000000000906 -702.647755539545 -0.000000000091 -702.647755539564 -0.000000000019 -702.647755539554 0.000000000010 -702.647755540 19 6.993287600642e+02 -3.469918333452e+03 1.153047063058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094559. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.65D-15 1.15D-09 XBig12= 7.74D+02 2.37D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 2.79D+02 4.34D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 9.59D-01 1.08D-01. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 4.69D-04 2.67D-03. 59 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 7.35D-08 2.32D-05. 10 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 4.06D-12 2.38D-07. 2 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 1.20D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 407 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.901 1.166 145.431 -0.043 -0.833 65.410 487.076 -20.900 298.888 0.238 -2.739 98.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1215.400S Thu Jan 4 14:05:16 2018 -18.79166 -18.72479 -14.05762 -14.02766 -14.02086 -10.02799 -9.96204 -9.94943 -9.94615 -9.91271 -9.91136 -9.90691 -9.90296 -9.90043 -9.89785 -0.96670 -0.96522 -0.91479 -0.83323 -0.78449 -0.75862 -0.68931 -0.67998 -0.66529 -0.63514 -0.58201 -0.54965 -0.54610 -0.52998 -0.50922 -0.48213 -0.46753 -0.44341 -0.42340 -0.41116 -0.40955 -0.40698 -0.39726 -0.38116 -0.37463 -0.36916 -0.35531 -0.34690 -0.33706 -0.32726 -0.31512 -0.30909 -0.27910 -0.27667 -0.22602 -0.22480 -0.22402 -0.21971 -0.20729 -0.17324 -0.06510 -0.03361 0.00686 0.02254 0.02714 0.04518 0.06927 0.09282 0.09689 0.09879 0.10857 0.11347 0.12094 0.12984 0.15061 0.15307 0.16108 0.16830 0.16877 0.17027 0.18581 0.18916 0.20126 0.21295 0.22164 0.23252 0.23830 0.24732 0.26214 0.28024 0.28888 0.29019 0.29647 0.30034 0.30439 0.31730 0.32578 0.33377 0.33793 0.35706 0.35809 0.36510 0.38410 0.38917 0.39193 0.40514 0.40781 0.42232 0.42930 0.43673 0.44053 0.44664 0.45689 0.46516 0.47431 0.48577 0.50261 0.50946 0.51870 0.54640 0.56091 0.57442 0.60462 0.61546 0.63161 0.64516 0.66029 0.66671 0.70611 0.71582 0.75200 0.78399 0.78688 0.79662 0.80149 0.82394 0.85512 0.86358 0.87583 0.90347 0.91509 0.94350 0.94969 0.97418 0.99168 1.02434 1.04576 1.05292 1.05491 1.06883 1.08455 1.08735 1.12092 1.12789 1.15269 1.19704 1.22816 1.27930 1.29435 1.32241 1.35433 1.40366 1.48035 1.54729 1.65966 1.78158 22.30104 22.35008 22.51338 22.51932 22.57945 22.58616 22.62009 22.69432 22.72902 22.79117 31.42258 31.44170 31.55511 41.54768 41.55740 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.264206 -0.251959 -0.000117 -0.402421 -0.652296 0.347876 0.072528 -0.360974 -0.363429 0.326878 -0.377853 -0.355791 -0.810714 -0.537115 0.296278 0.206958 0.293493 0.247391 0.241542 0.255155 0.237702 0.232903 0.285272 0.223320 0.223369 0.243926 0.298367 0.343918 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 N N N C C C C C C C C C C -0.264206 -0.251959 -0.000117 -0.117149 -0.010011 0.347876 0.072528 -0.154016 -0.069936 0.326878 -0.130462 -0.114249 -0.084954 0.153500 0.296278 0.00000 6.96291100e-01 1.51707786e+00 -3.38655403e-02 2.70900809e+02 1.16639896e+00 1.45431281e+02 -4.29892948e-02 -8.33463426e-01 6.54099725e+01 -12.0480 -0.0004 0.0003 0.0006 5.8419 7.7477 11.8354 28.5092 62.7146 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.1551 28.3600 62.6794 68.6648 86.4056 104.4397 136.4697 178.2788 218.0946 244.9302 259.3869 264.1461 283.0170 308.0778 379.5517 413.7287 414.3997 453.2969 470.3936 495.3921 511.0351 534.2051 569.6490 581.8318 621.0384 634.0389 707.2494 709.1134 735.7239 790.5001 815.7838 839.3826 929.3847 947.3973 964.8760 985.5046 991.5194 998.1783 1028.0807 1040.8021 1069.9812 1111.2779 1115.5043 1143.1214 1160.0338 1181.3791 1236.1861 1291.3052 1304.1612 1326.6733 1364.1175 1391.8456 1424.3047 1436.9663 1455.8442 1467.0323 1472.8030 1482.7025 1494.0791 1520.8198 1548.6593 1579.3823 1602.7734 1621.2390 1681.2924 2958.2761 2961.6994 3024.3732 3050.4808 3125.2767 3128.7768 3142.1928 3149.9060 3167.2188 3171.1223 3411.9963 3537.7685 3696.4573 2.8023 4.1047 3.8674 5.4789 1.7181 2.0085 3.9195 4.3732 1.3696 1.3474 6.2167 3.7733 2.2205 3.4757 4.1584 3.6579 3.3858 3.7836 1.4245 1.4921 3.4926 1.8345 4.4156 2.2440 5.9357 6.8922 3.8080 8.4375 3.7330 5.4888 1.3071 1.5780 3.0474 1.3737 2.1662 8.7713 1.3433 2.7688 1.5562 2.4156 2.6823 1.2603 1.7158 2.4742 1.3608 1.2885 2.7448 2.5735 1.3282 3.7623 4.7479 1.2668 3.5690 1.2169 1.2526 1.0500 1.0753 1.0496 1.8665 1.8638 7.9664 6.7291 1.2162 6.3541 5.3383 1.0425 1.0328 1.0975 1.1041 1.0996 1.0918 1.0863 1.0877 1.0954 1.0965 1.0744 1.0459 1.1034 0.0002 0.0019 0.0090 0.0152 0.0076 0.0129 0.0430 0.0819 0.0384 0.0476 0.2464 0.1551 0.1048 0.1944 0.3530 0.3689 0.3426 0.4581 0.1857 0.2157 0.5374 0.3084 0.8442 0.4476 1.3488 1.6324 1.1223 2.4998 1.1905 2.0208 0.5125 0.6551 1.5509 0.7264 1.1882 5.0192 0.7781 1.6254 0.9691 1.5417 1.8093 0.9170 1.2579 1.9049 1.0789 1.0595 2.4713 2.5283 1.3310 3.9015 5.2054 1.4459 4.2658 1.4805 1.5642 1.3314 1.3742 1.3595 2.4549 2.5399 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