Gaussian 09 GINC-KIMIK2064 CBGUSER 000274896 EM64L-G09RevD.01 9-Mar-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 180.14079999999996 0 1 AuxInfo=1/0/N:12,9,10,8,7,11,6,5,4,2,3,1/E:(10,11)/CRV:6.3,9.1,10.1,11.1/rA:24SO1O1O1NNCCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s5;s1s7;s7;s1s9;s4s5s6;s6;s7;s8;s8;s9;s9;s10;s10;s5;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13773.inp" -scrdir="/scratch/" chk=000274896.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 000274896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 12 2 3 8 10 11 7 11 20 11 12 21 8 9 13 14 15 10 16 17 18 19 22 23 24 1.4554 1.4455 1.768 1.7708 1.2238 1.4878 1.4171 1.0268 1.4134 1.4816 1.0183 1.5316 1.5567 1.124 1.1058 1.1089 1.5253 1.1079 1.1087 1.1083 1.1066 1.103 1.1092 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 8 7 7 11 11 11 12 5 5 5 8 8 9 1 1 1 7 7 14 7 7 7 10 10 16 1 1 1 9 9 18 4 4 5 6 6 6 22 22 23 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 3 8 10 8 10 10 11 20 20 12 21 21 8 9 13 9 13 13 7 14 15 14 15 15 10 16 17 16 17 17 9 18 19 18 19 19 5 6 6 22 23 24 23 24 24 119.6437 107.613 107.9555 110.5896 110.445 98.4738 117.928 116.1891 120.6205 117.0731 119.43 114.4508 108.4402 111.9769 107.8524 107.212 111.6988 109.6968 103.995 113.141 113.3247 111.3773 111.8848 103.3784 110.572 109.161 110.1476 110.6618 111.3406 104.7964 106.238 111.6769 112.5541 111.1513 111.5193 103.8295 121.6414 123.1824 115.157 108.8046 110.2954 112.8138 107.8699 109.2505 107.6849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 8 8 8 11 11 11 20 20 20 7 7 20 20 12 12 21 21 11 11 11 21 21 21 5 5 5 9 9 9 13 13 13 5 5 5 8 8 8 13 13 13 7 7 7 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 14 15 7 14 15 7 14 15 9 18 19 9 18 19 9 18 19 8 9 13 8 9 13 4 6 4 6 4 5 4 5 22 23 24 22 23 24 1 14 15 1 14 15 1 14 15 10 16 17 10 16 17 10 16 17 1 18 19 1 18 19 1 18 19 -84.4007 154.5987 37.3212 143.2536 22.2529 -95.0245 27.5809 -93.4198 149.3028 103.0366 -18.3085 -134.6428 -124.4559 114.1991 -2.1353 -8.6709 -130.016 113.6497 158.5048 -83.4009 37.3839 -46.919 71.1753 -168.0399 -10.0434 168.4085 -163.4498 15.0021 -15.7504 165.8243 -161.0441 20.5306 147.4833 29.3486 -91.1117 -65.5244 176.3409 55.8806 83.383 -154.4423 -39.291 -37.6996 84.4751 -160.3737 -157.8999 -35.7252 79.4261 -85.147 152.888 38.3391 33.676 -88.2889 157.1621 155.1435 33.1786 -81.3704 -13.1714 108.5098 -136.1458 107.9071 -130.4116 -15.0672 -135.9655 -14.2842 101.0602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 5050 NPrTT= 25040 LenC2= 4677 LenP2D= 15735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.60D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00238 0.00633 0.00769 0.00984 0.01114 0.01433 0.01530 0.02400 0.02664 0.04248 0.04591 0.04827 0.05043 0.05285 0.05305 0.05616 0.06097 0.06304 0.06879 0.07100 0.07395 0.07610 0.07778 0.08041 0.08573 0.09201 0.10242 0.10980 0.12620 0.15569 0.15731 0.15994 0.16050 0.16207 0.16358 0.18799 0.20991 0.22108 0.22413 0.22727 0.25298 0.25505 0.27057 0.27646 0.29128 0.31439 0.31920 0.32739 0.32749 0.32777 0.32818 0.32955 0.33069 0.33212 0.33459 0.33531 0.33944 0.34636 0.43237 0.43539 0.44404 0.44853 0.63249 0.88354 0.93723 RFO step: Lambda=-9.69383914D-08. 1 2 3 0.00160752 0.00000275 0.00000000 0.00000187 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.13038 3.07882 3.69908 3.74094 2.40944 2.77035 2.64364 1.94925 2.62772 2.76959 1.92857 2.88591 2.97885 2.08610 2.07852 2.07543 2.89876 2.08857 2.08363 2.07693 2.07646 2.09007 2.08190 2.09085 2.10786 1.83411 1.87403 1.99216 1.97431 1.61334 2.07665 2.04220 2.14377 2.11855 2.08740 2.07570 1.92066 1.96535 1.88071 1.87341 1.94415 1.88009 1.76472 1.84193 1.83890 1.98881 2.02034 1.97801 1.92530 1.89729 1.87575 1.93148 1.94290 1.88949 1.82710 1.79596 1.82298 2.00935 2.01568 1.96096 2.12327 2.15532 2.00460 1.94407 1.87353 1.94842 1.90069 1.90100 1.89488 -1.36198 2.84521 0.74774 2.57291 0.49692 -1.60056 0.53563 -1.54037 2.64534 1.78182 -0.32458 -2.37557 -2.13184 2.04494 -0.00605 -0.07933 -2.18574 2.04646 2.75043 -1.44347 0.62748 -0.60145 1.48783 -2.72440 -0.03950 3.10391 -2.95792 0.18549 0.00020 3.13994 -3.08130 0.05844 2.13236 0.05315 -2.02149 -1.06893 3.13504 1.06041 1.28595 -3.03027 -0.69036 -0.85835 1.10862 -2.83466 -2.91252 -0.94555 1.39435 -1.24133 2.92112 0.87977 0.87511 -1.24562 2.99621 2.97055 0.84981 -1.19154 -0.40301 1.55525 -2.39703 1.69730 -2.62763 -0.29672 -2.48376 -0.52550 1.80541 -0.00008 0.00004 -0.00003 -0.00004 0.00004 -0.00001 0.00006 -0.00004 -0.00001 -0.00002 0.00003 -0.00003 0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00005 0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00006 0.00037 -0.00011 -0.00015 -0.00008 0.00011 0.00006 -0.00003 0.00002 0.00000 0.00002 -0.00011 0.00012 -0.00008 0.00007 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00020 0.00019 0.00029 0.00006 -0.00017 -0.00011 -0.00026 0.00003 -0.00016 0.00028 -0.00021 -0.00004 -0.00021 0.00031 0.00003 -0.00006 -0.00013 0.00006 0.00007 -0.00023 0.00018 -0.00035 0.00045 -0.00012 0.00016 -0.00009 -0.00007 0.00002 0.00000 -0.00004 0.00011 0.00012 -0.00016 0.00012 -0.00002 -0.00016 -0.00005 0.00016 -0.00011 0.00034 -0.00023 -0.00016 0.00003 -0.00002 0.00004 0.00036 0.00080 0.00096 0.00042 0.00086 0.00102 0.00066 0.00110 0.00126 -0.00074 -0.00097 -0.00078 -0.00090 -0.00113 -0.00095 -0.00094 -0.00117 -0.00098 0.00152 0.00151 0.00178 -0.00049 -0.00050 -0.00023 0.00028 0.00081 0.00239 0.00292 0.00176 0.00122 0.00100 0.00046 -0.00324 -0.00333 -0.00314 -0.00249 -0.00259 -0.00239 0.00011 -0.00025 -0.00033 -0.00010 -0.00047 -0.00055 -0.00006 -0.00043 -0.00051 -0.00060 -0.00067 -0.00054 -0.00071 -0.00078 -0.00065 -0.00086 -0.00094 -0.00081 0.00103 0.00129 0.00116 0.00104 0.00130 0.00117 0.00100 0.00127 0.00114 -0.00015 -0.00003 -0.00021 -0.00020 0.00005 -0.00005 0.00015 -0.00003 -0.00005 -0.00004 0.00003 0.00007 0.00003 -0.00005 0.00003 -0.00001 0.00007 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00008 -0.00002 -0.00005 0.00000 0.00009 0.00001 0.00000 -0.00004 0.00015 -0.00015 -0.00017 -0.00009 -0.00011 0.00023 0.00000 -0.00006 0.00012 0.00006 -0.00006 -0.00006 0.00006 0.00005 -0.00007 0.00012 -0.00003 -0.00012 -0.00002 -0.00006 0.00002 0.00006 -0.00006 0.00006 0.00016 0.00003 0.00000 -0.00006 0.00003 -0.00011 0.00016 -0.00014 -0.00002 -0.00009 0.00026 -0.00016 -0.00007 -0.00002 0.00009 0.00014 -0.00004 0.00011 0.00021 0.00003 0.00018 0.00023 0.00004 0.00019 -0.00047 -0.00048 -0.00036 -0.00046 -0.00047 -0.00035 -0.00047 -0.00047 -0.00036 0.00069 0.00072 0.00068 -0.00020 -0.00017 -0.00020 0.00005 0.00000 0.00098 0.00094 0.00010 0.00014 -0.00048 -0.00044 -0.00219 -0.00221 -0.00239 -0.00162 -0.00165 -0.00183 0.00001 0.00015 0.00007 0.00005 0.00019 0.00011 0.00012 0.00026 0.00018 -0.00054 -0.00055 -0.00060 -0.00053 -0.00055 -0.00060 -0.00060 -0.00062 -0.00067 0.00059 0.00069 0.00048 0.00054 0.00064 0.00043 0.00062 0.00072 0.00050 -0.00021 0.00033 -0.00032 -0.00035 -0.00003 0.00007 0.00021 -0.00006 -0.00003 -0.00004 0.00006 -0.00005 0.00015 -0.00013 0.00009 -0.00003 0.00006 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00005 -0.00003 -0.00025 0.00019 0.00038 0.00007 -0.00017 -0.00015 -0.00011 -0.00013 -0.00033 0.00019 -0.00032 0.00019 -0.00020 0.00025 0.00015 -0.00001 -0.00019 -0.00001 0.00013 -0.00018 0.00011 -0.00022 0.00042 -0.00024 0.00014 -0.00015 -0.00005 0.00008 -0.00005 0.00002 0.00027 0.00015 -0.00016 0.00005 0.00001 -0.00026 0.00011 0.00002 -0.00013 0.00025 0.00003 -0.00032 -0.00004 -0.00004 0.00012 0.00051 0.00077 0.00108 0.00063 0.00089 0.00120 0.00088 0.00114 0.00145 -0.00120 -0.00144 -0.00114 -0.00136 -0.00160 -0.00130 -0.00141 -0.00164 -0.00135 0.00221 0.00223 0.00247 -0.00069 -0.00067 -0.00043 0.00032 0.00081 0.00337 0.00386 0.00186 0.00136 0.00052 0.00002 -0.00543 -0.00555 -0.00553 -0.00412 -0.00424 -0.00422 0.00013 -0.00010 -0.00026 -0.00005 -0.00028 -0.00044 0.00006 -0.00016 -0.00033 -0.00114 -0.00123 -0.00114 -0.00124 -0.00133 -0.00125 -0.00147 -0.00156 -0.00148 0.00162 0.00199 0.00164 0.00157 0.00194 0.00160 0.00162 0.00199 0.00164 3.13017 3.07916 3.69875 3.74059 2.40941 2.77042 2.64385 1.94919 2.62769 2.76955 1.92863 2.88586 2.97901 2.08597 2.07861 2.07540 2.89881 2.08855 2.08360 2.07694 2.07648 2.09009 2.08196 2.09082 2.10761 1.83430 1.87441 1.99223 1.97414 1.61319 2.07653 2.04207 2.14344 2.11875 2.08708 2.07589 1.92046 1.96560 1.88086 1.87340 1.94396 1.88009 1.76485 1.84175 1.83901 1.98859 2.02076 1.97777 1.92544 1.89713 1.87570 1.93156 1.94285 1.88951 1.82737 1.79610 1.82281 2.00940 2.01569 1.96069 2.12338 2.15534 2.00447 1.94431 1.87357 1.94810 1.90066 1.90096 1.89500 -1.36147 2.84598 0.74881 2.57354 0.49781 -1.59936 0.53651 -1.53923 2.64679 1.78062 -0.32603 -2.37672 -2.13320 2.04334 -0.00735 -0.08074 -2.18738 2.04511 2.75264 -1.44125 0.62994 -0.60214 1.48716 -2.72483 -0.03917 3.10473 -2.95455 0.18935 0.00206 3.14130 -3.08078 0.05846 2.12693 0.04760 -2.02702 -1.07305 3.13080 1.05618 1.28608 -3.03037 -0.69063 -0.85840 1.10834 -2.83511 -2.91245 -0.94571 1.39403 -1.24246 2.91990 0.87862 0.87387 -1.24695 2.99496 2.96908 0.84825 -1.19302 -0.40139 1.55723 -2.39539 1.69887 -2.62569 -0.29512 -2.48214 -0.52351 1.80705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000018 0.009345 0.001607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.968352e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 12 2 3 8 10 11 7 11 20 11 12 21 8 9 13 14 15 10 16 17 18 19 22 23 24 1.6565 1.6292 1.9575 1.9796 1.275 1.466 1.399 1.0315 1.3905 1.4656 1.0206 1.5272 1.5763 1.1039 1.0999 1.0983 1.534 1.1052 1.1026 1.0991 1.0988 1.106 1.1017 1.1064 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 8 7 7 11 11 11 12 5 5 5 8 8 9 1 1 1 7 7 14 7 7 7 10 10 16 1 1 1 9 9 18 4 4 5 6 6 6 22 22 23 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 8 8 8 11 11 11 20 20 20 7 7 20 20 12 12 21 21 11 11 11 21 21 21 5 5 5 9 9 9 13 13 13 5 5 5 8 8 8 13 13 13 7 7 7 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 14 15 7 14 15 7 14 15 9 18 19 9 18 19 9 18 19 8 9 13 8 9 13 4 6 4 6 4 5 4 5 22 23 24 22 23 24 1 14 15 1 14 15 1 14 15 10 16 17 10 16 17 10 16 17 1 18 19 1 18 19 1 18 -78.0357 163.0187 42.8422 147.417 28.4714 -91.7051 30.6891 -88.2565 151.567 102.0908 -18.5973 -136.1103 -122.1456 117.1662 -0.3467 -4.5453 -125.2334 117.2536 157.5881 -82.705 35.9517 -34.4605 85.2465 -156.0969 -2.2631 177.8412 -169.4765 10.6278 0.0117 179.9052 -176.5452 3.3483 122.1754 3.045 -115.8226 -61.2452 179.6244 60.7568 73.6796 -173.6216 -39.555 -49.1797 63.519 -162.4143 -166.8748 -54.176 79.8906 -71.1229 167.3681 50.4069 50.1403 -71.3688 171.6701 170.1997 48.6906 -68.2705 -23.0909 89.1091 -137.3397 97.248 -150.552 -17.0008 -142.3088 -30.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.14079999999996 AuxInfo=1/0/N:12,9,10,8,7,11,6,5,4,2,3,1/E:(10,11)/CRV:6.3,9.1,10.1,11.1/rA:24SO1O1O1NNCCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s5;s1s7;s7;s1s9;s4s5s6;s6;s7;s8;s8;s9;s9;s10;s10;s5;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.455417 0.000000 1.445471 2.507726 0.000000 5.219514 5.386489 6.512628 0.000000 3.206389 3.136263 4.589976 2.307697 0.000000 5.402475 4.930770 6.837590 2.321319 2.389295 0.000000 2.604102 3.221914 3.777235 2.776978 1.487804 3.745583 0.000000 1.767980 2.607910 2.648127 4.192864 2.449699 4.828349 1.531621 0.000000 2.640627 3.460876 3.677725 3.419660 2.523968 4.409479 1.556711 2.486016 0.000000 1.770786 2.615900 2.648256 4.736389 3.260257 5.190072 2.533522 2.680318 1.525336 0.000000 4.569216 4.460611 5.954623 1.223779 1.417128 1.413364 2.489339 3.743372 3.272852 4.297861 0.000000 6.842382 6.410656 8.269301 2.791455 3.728816 1.481637 4.957827 6.131367 5.602012 6.536501 2.469616 0.000000 3.604603 4.306639 4.611602 2.427767 2.121872 4.004138 1.124022 2.209597 2.205965 3.465587 2.610393 4.966815 0.000000 2.425968 3.534397 2.768939 4.756542 3.385328 5.740220 2.191688 1.105838 2.952018 3.222259 4.539828 6.954290 2.434918 0.000000 2.430616 2.779102 3.237660 4.415463 2.576400 4.762412 2.200374 1.108895 3.455322 3.641769 3.837052 6.028079 2.706889 1.737812 0.000000 3.296017 4.368171 4.008902 3.866230 3.421287 5.271295 2.186972 2.962759 1.107867 2.178661 4.023751 6.334045 2.376443 3.026509 4.001932 0.000000 3.515253 4.034660 4.649981 3.020904 2.638387 3.936867 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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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74091 1.22758 0.97448 1.00728 1.15511 0.39606 1.80057 1.80020 1.80010 0.20728 0.20788 0.20838 0.76074 0.75214 0.75569 0.25531 0.29729 0.47339 1.13251 0.85913 0.94946 1.03441 1.18055 0.98676 1.25035 0.45329 0.28523 0.48382 1.13252 0.85907 0.95390 1.03064 0.96471 1.21817 1.23317 0.26879 0.46393 0.47096 1.13242 0.85930 0.96720 0.83565 1.26653 1.07298 1.08247 0.42154 0.23875 0.39934 1.15918 0.83116 0.82143 0.72533 0.93265 0.96692 1.20278 0.10500 0.17611 0.48853 1.15921 0.83117 0.82524 0.72309 0.93857 0.95345 1.19992 0.13054 0.13979 0.49999 1.17438 0.81417 0.72859 0.57031 0.83787 0.85895 0.88166 0.06519 0.14583 0.08175 1.17412 0.81405 0.71517 0.76912 0.89804 0.94189 0.90072 0.10822 0.22913 0.12504 1.17426 0.81423 0.72237 0.61115 0.88888 0.90626 0.87855 0.14577 0.15505 0.13388 1.17412 0.81415 0.71883 0.73574 0.93194 0.92322 0.88782 0.16565 0.16479 0.11974 1.17447 0.81443 0.79487 0.12678 0.85897 0.86864 0.77954 0.07303 0.05452 0.16232 1.17425 0.81444 0.73159 0.69740 0.76014 0.97435 0.94872 0.07697 0.23306 0.20910 0.50072 0.19707 0.49902 0.21673 0.49551 0.19055 0.51110 0.24639 0.50706 0.22031 0.50036 0.20285 0.50071 0.20722 0.48679 0.19067 0.50000 0.20785 0.51294 0.25886 0.50172 0.22362 0.51389 0.26198 -2.9184 0.9064 -0.6189 3.1180 -95.9901 -82.5689 -73.4960 19.1841 -2.8546 -1.4123 -11.9718 1.4494 10.5224 19.1841 -2.8546 -1.4123 -175.6934 29.6700 3.2584 -25.6775 -2.0032 -13.9555 -0.3503 10.4488 2.7020 1.4218 -3221.4328 -496.1278 -293.5876 127.1432 -58.0926 58.8674 6.6923 -15.5709 8.6069 -589.3116 -526.1727 -129.3064 -6.2749 -0.7707 -2.4519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.14079999999996 AuxInfo=1/0/N:12,9,10,8,7,11,6,5,4,2,3,1/E:(10,11)/CRV:6.3,9.1,10.1,11.1/rA:24SO1O1O1NNCCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s5;s1s7;s7;s1s9;s4s5s6;s6;s7;s8;s8;s9;s9;s10;s10;s5;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.656525 0.000000 1.629243 2.856587 0.000000 5.234825 5.258149 6.763890 0.000000 3.145226 2.971210 4.739629 2.335571 0.000000 5.259645 4.542077 6.883928 2.348590 2.350729 0.000000 2.704819 3.317857 4.089750 2.785800 1.466006 3.704965 0.000000 1.957467 2.874673 3.015780 4.222475 2.452791 4.773713 1.527156 0.000000 2.794910 3.725788 3.982752 3.368658 2.531927 4.465081 1.576341 2.500376 0.000000 1.979619 2.936224 3.017637 4.546906 3.127730 5.014440 2.552759 2.842563 1.533956 0.000000 4.496797 4.211784 6.100315 1.275022 1.398952 1.390527 2.468551 3.730482 3.274823 4.109462 0.000000 6.691471 5.978560 8.319834 2.863498 3.724320 1.465602 4.956553 6.139166 5.599664 6.260366 2.490820 0.000000 3.730104 4.372195 4.986885 2.444542 2.086845 3.932892 1.103915 2.186463 2.182394 3.483343 2.583207 4.985586 0.000000 2.488920 3.758048 3.013405 4.882839 3.433664 5.757163 2.214895 1.099906 2.809991 3.219514 4.608713 7.069214 2.550345 0.000000 2.485329 2.894105 3.452759 4.547782 2.656893 4.750296 2.235195 1.098272 3.493115 3.762738 3.902307 6.125746 2.733479 1.836535 0.000000 3.334794 4.562142 4.171996 3.992133 3.451687 5.423355 2.196337 2.817534 1.105224 2.184303 4.141945 6.492183 2.426272 2.685928 3.886329 0.000000 3.711126 4.347359 4.984225 2.839929 2.688662 4.088358 2.178144 3.441902 1.102609 2.190579 2.955285 5.020404 2.534935 3.838612 4.331171 1.789112 0.000000 2.469484 2.798768 3.614607 4.591195 3.180799 4.646005 3.101823 3.566221 2.234446 1.099063 4.000754 5.838019 4.075763 4.148815 4.322791 3.093070 2.458498 0.000000 2.492351 3.689208 2.925941 5.492598 4.198295 6.098414 3.442209 3.510644 2.238563 1.098817 5.165454 7.311740 4.264932 3.589309 4.485341 2.415880 2.882635 1.825921 0.000000 2.749140 2.106786 4.347423 3.268281 1.031498 2.580405 2.141644 2.601913 3.032189 3.124105 2.141417 4.043311 2.978993 3.683183 2.621906 4.017226 3.309167 2.991189 4.194229 0.000000 5.025489 4.025144 6.611409 3.248436 2.512605 1.020558 3.975512 4.781521 4.790389 5.065849 2.092126 2.153270 4.402663 5.841432 4.620857 5.811431 4.574186 4.609391 6.155752 2.320903 0.000000 7.110318 6.293554 8.727142 3.649808 4.371787 2.133888 5.632067 6.824508 6.058887 6.544084 3.239727 1.106016 5.788248 7.779426 6.872781 7.004638 5.390324 5.956777 7.559217 4.548201 2.560320 0.000000 6.960295 6.491181 8.577447 2.361909 3.908575 2.079541 4.901385 6.228677 5.443711 6.321640 2.522546 1.101696 4.731827 7.048652 6.334516 6.213641 4.752224 6.011471 7.323950 4.466535 3.002653 1.796234 0.000000 7.339664 6.529782 8.950984 3.586955 4.351159 2.137282 5.610854 6.664470 6.452444 7.130276 3.206028 1.106431 5.566427 7.605343 6.484581 7.320928 5.966073 6.749649 8.205463 4.611155 2.561599 1.800281 1.792831 0.000000 1.7815672 0.4195492 0.3835994 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25040 LenC2= 4677 LenP2D= 15633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.20D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -967.544047852470 -967.450073550114 0.093974302356 -967.923396490751 -0.473322940638 -967.941908173587 -0.018511682835 -968.055587446058 -0.113679272471 -968.076149924852 -0.020562478793 -968.079074020438 -0.002924095586 -968.079241648048 -0.000167627610 -968.079281473181 -0.000039825133 -968.079282672611 -0.000001199430 -968.079283948045 -0.000001275434 -968.079284092375 -0.000000144331 -968.079284064007 0.000000028368 -968.079284141713 -0.000000077705 -968.079284144830 -0.000000003118 -968.079284145003 -0.000000000173 -968.079284145043 -0.000000000040 -968.079284145039 0.000000000004 -968.079284145 18 9.659949394853e+02 -4.061207165711e+03 1.235863803568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14818649e+00 3.56621034e-01 -2.43477757e-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 16 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.056824073 0.084196870 -0.006477638 -0.068734145 -0.175996614 -0.019734628 0.190478937 0.027169055 0.035133986 -0.021224540 0.058829076 0.003822992 -0.004662574 0.004778300 -0.004045440 -0.006684232 0.011582707 0.010481297 -0.018780121 0.000509219 0.007803653 -0.038096674 0.034813697 0.052806996 -0.013150231 0.020875401 -0.007907428 -0.016220214 0.033000141 -0.062216262 0.025422473 -0.058797351 -0.005654693 -0.000303241 0.001543153 -0.010410616 0.004380894 -0.012394952 -0.007361468 0.006250497 -0.000046030 -0.010812258 0.002764440 -0.005531566 -0.010934254 0.001566472 -0.001767258 0.002667088 0.001080319 -0.001699842 0.005378046 0.001095374 -0.006309919 0.010464484 0.002574524 -0.002987558 0.010912732 0.000162765 -0.001540250 0.001892480 0.005821179 -0.003131147 -0.001150756 -0.001733919 -0.000933095 0.000292967 0.005528060 -0.004737438 0.001103206 -0.000711969 -0.001424600 0.003945515 0.190478937 0.038366691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -968.169867123585 -968.169878504293 -0.000011380709 -968.169874563032 0.000003941262 -968.169878650930 -0.000004087898 -968.169878800028 -0.000000149098 -968.169878809963 -0.000000009935 -968.169878810779 -0.000000000816 -968.169878810819 -0.000000000040 -968.169878810819 0.000000000000 -968.169878811 9 9.645075871459e+02 -4.012458308710e+03 1.212813736593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.285956 -18.770508 -18.763991 -18.728529 -14.027281 -14.024794 -10.026979 -9.980846 -9.964427 -9.962337 -9.938372 -9.927997 -7.878919 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23 H 1S 2S 24 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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-11.4486 0.5135 10.9351 21.8706 -0.3416 -0.0204 -159.4015 40.5366 2.2124 -23.6498 5.5918 -11.2911 -0.9147 11.1155 2.1670 0.5918 -3137.5153 -603.3074 -311.0012 195.4583 -25.8495 86.9879 10.3898 -12.8741 10.5303 -594.1080 -509.1372 -147.2541 4.7076 -3.8462 6.0332 0 -968.1698788 9.293E-9 3.88E-5 -8.5117565,0.3817766,8.1299799,16.2602668,-0.2539723,-0.0152029 C01 [X(C6H12N2O3S1)] -0.9165029 0.5335286 -0.2350306 @ -0.000131154 -0.000000252 -0.000015908 0.000064029 0.000063163 0.000006962 0.000044845 -0.000020505 -0.000011888 -0.000017934 0.000029499 -0.000007271 0.000092531 -0.000053512 0.000079435 -0.000087858 0.000034099 0.000056578 -0.000038810 0.000029017 0.000008450 -0.000083083 -0.000064978 -0.000064424 0.000006061 0.000053630 -0.000035960 0.000007874 0.000013164 0.000078232 -0.000012854 -0.000059711 -0.000046803 0.000019132 -0.000014080 -0.000035818 0.000037100 -0.000024883 0.000008635 0.000008757 0.000025330 0.000008793 0.000047467 0.000007773 0.000005962 -0.000018636 0.000002727 0.000008313 0.000009295 -0.000019812 -0.000007881 0.000010279 0.000008639 -0.000019134 0.000000504 -0.000002143 -0.000010447 -0.000019575 0.000035027 -0.000025043 0.000052743 -0.000013622 -0.000003994 -0.000001353 -0.000006003 0.000006443 -0.000001002 0.000004002 0.000011635 0.000011640 -0.000026570 0.000005134 180.14079999999996 AuxInfo=1/0/N:12,9,10,8,7,11,6,5,4,2,3,1/E:(10,11)/CRV:6.3,9.1,10.1,11.1/rA:24SO1O1O1NNCCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s5;s1s7;s7;s1s9;s4s5s6;s6;s7;s8;s8;s9;s9;s10;s10;s5;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000274896 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.14079999999996 0 1 AuxInfo=1/0/N:12,9,10,8,7,11,6,5,4,2,3,1/E:(10,11)/CRV:6.3,9.1,10.1,11.1/rA:24SO1O1O1NNCCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s5;s1s7;s7;s1s9;s4s5s6;s6;s7;s8;s8;s9;s9;s10;s10;s5;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15286.inp" -scrdir="/scratch/" chk=000274896-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 000274896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000073 0.022555 0.007758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.352694e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 866.9671124998 152 348 152 51 51 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 24 24 24 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 0 180.14079999999996 AuxInfo=1/0/N:12,9,10,8,7,11,6,5,4,2,3,1/E:(10,11)/CRV:6.3,9.1,10.1,11.1/rA:24SO1O1O1NNCCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s5;s1s7;s7;s1s9;s4s5s6;s6;s7;s8;s8;s9;s9;s10;s10;s5;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.656526 0.000000 1.629243 2.856588 0.000000 5.234824 5.258148 6.763889 0.000000 3.145226 2.971210 4.739629 2.335571 0.000000 5.259645 4.542077 6.883928 2.348591 2.350729 0.000000 2.704818 3.317857 4.089750 2.785800 1.466006 3.704966 0.000000 1.957467 2.874673 3.015779 4.222475 2.452791 4.773713 1.527157 0.000000 2.794911 3.725788 3.982752 3.368657 2.531928 4.465082 1.576341 2.500377 0.000000 1.979619 2.936223 3.017637 4.546905 3.127730 5.014440 2.552759 2.842563 1.533956 0.000000 4.496797 4.211783 6.100315 1.275022 1.398952 1.390528 2.468551 3.730482 3.274822 4.109462 0.000000 6.691471 5.978560 8.319834 2.863498 3.724320 1.465602 4.956553 6.139166 5.599664 6.260366 2.490821 0.000000 3.730103 4.372194 4.986884 2.444542 2.086845 3.932892 1.103914 2.186463 2.182394 3.483342 2.583206 4.985586 0.000000 2.488920 3.758048 3.013405 4.882839 3.433665 5.757164 2.214895 1.099907 2.809992 3.219514 4.608713 7.069215 2.550345 0.000000 2.485329 2.894105 3.452759 4.547782 2.656894 4.750297 2.235196 1.098272 3.493115 3.762738 3.902307 6.125746 2.733479 1.836536 0.000000 3.334793 4.562142 4.171995 3.992132 3.451687 5.423355 2.196336 2.817534 1.105224 2.184303 4.141945 6.492183 2.426271 2.685928 3.886329 0.000000 3.711126 4.347359 4.984225 2.839928 2.688662 4.088359 2.178144 3.441903 1.102608 2.190579 2.955285 5.020404 2.534935 3.838612 4.331171 1.789112 0.000000 2.469484 2.798767 3.614607 4.591195 3.180799 4.646005 3.101823 3.566221 2.234447 1.099063 4.000754 5.838020 4.075763 4.148815 4.322791 3.093070 2.458498 0.000000 2.492351 3.689207 2.925941 5.492597 4.198295 6.098414 3.442209 3.510645 2.238563 1.098818 5.165454 7.311740 4.264932 3.589309 4.485341 2.415880 2.882635 1.825920 0.000000 2.749141 2.106786 4.347423 3.268280 1.031498 2.580405 2.141644 2.601913 3.032190 3.124105 2.141417 4.043311 2.978993 3.683183 2.621906 4.017225 3.309167 2.991190 4.194229 0.000000 5.025489 4.025144 6.611409 3.248436 2.512604 1.020558 3.975512 4.781521 4.790388 5.065849 2.092125 2.153270 4.402662 5.841433 4.620857 5.811431 4.574187 4.609391 6.155752 2.320903 0.000000 7.110318 6.293553 8.727142 3.649808 4.371787 2.133888 5.632067 6.824507 6.058886 6.544083 3.239727 1.106016 5.788248 7.779426 6.872781 7.004638 5.390324 5.956777 7.559217 4.548201 2.560319 0.000000 6.960294 6.491180 8.577447 2.361909 3.908575 2.079540 4.901385 6.228677 5.443711 6.321640 2.522547 1.101696 4.731827 7.048652 6.334516 6.213641 4.752224 6.011472 7.323950 4.466535 3.002652 1.796234 0.000000 7.339663 6.529782 8.950984 3.586955 4.351159 2.137282 5.610853 6.664470 6.452444 7.130275 3.206028 1.106430 5.566426 7.605343 6.484581 7.320927 5.966073 6.749648 8.205462 4.611154 2.561599 1.800280 1.792831 0.000000 C6H12N2O3S 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 0 180.14079999999996 AuxInfo=1/0/N:12,9,10,8,7,11,6,5,4,2,3,1/E:(10,11)/CRV:6.3,9.1,10.1,11.1/rA:24SO1O1O1NNCCCCC3CHHHHHHHHHHHH/rB:s1;s1;;;;s5;s1s7;s7;s1s9;s4s5s6;s6;s7;s8;s8;s9;s9;s10;s10;s5;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7815673 0.4195492 0.3835994 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= 5050 NPrTT= 25040 LenC2= 4677 LenP2D= 15633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.20D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -967.588362357749 -967.634771675981 -0.046409318232 -967.656817934682 -0.022046258701 -966.538657973039 1.118159961644 -968.096370341968 -1.557712368929 -968.064772878308 0.031597463660 -968.098901280083 -0.034128401776 -968.169241016496 -0.070339736413 -968.169471469276 -0.000230452780 -968.169926855623 -0.000455386347 -968.169966935283 -0.000040079660 -968.169976462342 -0.000009527059 -968.169910625949 0.000065836393 -968.169906760213 0.000003865736 -968.169911307918 -0.000004547705 -968.169911372977 -0.000000065059 -968.169911400307 -0.000000027330 -968.169911415667 -0.000000015360 -968.169911418755 -0.000000003088 -968.169911418863 -0.000000000107 -968.169911418889 -0.000000000027 -968.169911418886 0.000000000003 -968.169911419 22 9.645074234310e+02 -4.012458240079e+03 1.212813792729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408903. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.87D-15 1.33D-09 XBig12= 2.50D+02 6.22D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.87D-15 1.33D-09 XBig12= 2.35D+02 4.38D+00. 72 vectors produced by pass 2 Test12= 6.87D-15 1.33D-09 XBig12= 7.13D-01 1.73D-01. 72 vectors produced by pass 3 Test12= 6.87D-15 1.33D-09 XBig12= 4.02D-04 2.03D-03. 50 vectors produced by pass 4 Test12= 6.87D-15 1.33D-09 XBig12= 4.41D-08 1.84D-05. 5 vectors produced by pass 5 Test12= 6.87D-15 1.33D-09 XBig12= 2.56D-12 1.84D-07. 1 vectors produced by pass 6 Test12= 6.87D-15 1.33D-09 XBig12= 6.84D-16 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.21D-14 Solved reduced A of dimension 344 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.339 -3.251 106.582 3.162 -0.718 86.006 273.192 -3.474 239.681 10.081 -5.821 151.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT847.700S Fri Mar 9 12:42:50 2018 -88.28596 -18.77051 -18.76399 -18.72853 -14.02728 -14.02478 -10.02697 -9.98085 -9.96443 -9.96234 -9.93838 -9.92799 -7.87892 -5.89907 -5.89697 -5.89545 -0.96602 -0.95739 -0.87824 -0.85906 -0.84182 -0.77491 -0.70892 -0.67342 -0.63971 -0.57143 -0.56917 -0.54556 -0.52512 -0.48163 -0.46184 -0.44745 -0.43539 -0.41365 -0.40591 -0.40265 -0.39836 -0.38098 -0.37399 -0.36825 -0.35746 -0.34991 -0.34046 -0.33822 -0.25136 -0.24518 -0.24296 -0.23500 -0.22115 -0.21453 -0.21115 -0.08674 -0.05042 -0.02771 -0.00835 0.00969 0.04477 0.06355 0.08290 0.08508 0.09859 0.10183 0.11101 0.11483 0.12797 0.14483 0.15549 0.15771 0.16367 0.17380 0.18034 0.18552 0.20394 0.21230 0.23214 0.24253 0.24828 0.25196 0.26371 0.27912 0.28308 0.29045 0.30813 0.33429 0.34530 0.36272 0.37283 0.38195 0.39554 0.41247 0.43511 0.44174 0.45754 0.47952 0.49859 0.53825 0.54311 0.56148 0.57167 0.60483 0.62074 0.63497 0.64690 0.68249 0.72252 0.74837 0.76332 0.78064 0.80380 0.82890 0.83556 0.86138 0.87241 0.89088 0.90000 0.90728 0.94931 0.97927 0.99951 1.02317 1.04145 1.04930 1.06125 1.07443 1.09847 1.12476 1.14896 1.15490 1.21087 1.22995 1.30909 1.36394 1.40171 1.49075 1.55103 1.69239 5.08662 5.09613 5.12465 7.30617 22.37106 22.44595 22.53624 22.54663 22.59658 22.61966 31.46114 31.50284 41.42544 41.42805 41.55782 191.53358 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 S O O O N N C C C C C C H H H H H H H H H H H H 0.944630 -0.578654 -0.548793 -0.328043 -0.417490 -0.407399 -0.140210 -0.625850 -0.393772 -0.576742 0.310767 -0.605699 0.314060 0.275732 0.312666 0.228594 0.284965 0.302556 0.284004 0.335729 0.303807 0.223139 0.277157 0.224846 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O N N C C C C C C 0.944630 -0.578654 -0.548793 -0.328043 -0.081760 -0.103592 0.173850 -0.037453 0.119787 0.009819 0.310767 0.119443 0.00000 9.26003949e-01 5.36549489e-01 1.85287015e-01 1.47338851e+02 -3.25093448e+00 1.06581720e+02 3.16214269e+00 -7.17884623e-01 8.60058379e+01 -11.0261 0.0005 0.0023 0.0024 5.2292 15.8439 39.0545 72.3698 76.7266 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 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 38.9709 72.3632 76.6971 109.9928 123.4580 148.1759 172.5741 193.1593 231.3064 266.4913 284.5631 296.1447 340.3045 381.4874 450.7964 466.3601 481.5958 527.5361 543.4901 667.3661 688.4713 717.3600 735.4119 774.2898 797.4910 839.2258 883.6722 911.0634 935.7072 950.1243 992.7843 1011.7051 1058.9021 1097.5557 1126.3709 1129.7865 1133.8543 1139.4570 1188.0504 1201.1351 1231.0009 1255.0863 1277.8880 1299.4602 1336.6968 1406.5834 1422.8858 1429.7907 1455.3187 1464.9668 1487.6757 1500.0293 1533.7011 1627.4414 2973.9989 3016.8086 3046.8579 3050.1756 3068.4983 3070.6796 3090.4956 3109.4935 3166.4414 3172.7423 3379.9526 3559.9346 4.5526 3.8738 6.2141 2.9283 1.2055 3.3062 6.0918 5.1479 3.7256 6.6839 5.3839 4.6194 2.4630 3.4663 5.0832 1.4554 2.4626 7.3534 5.2779 2.3480 1.8425 3.5032 2.5120 11.4135 1.9559 2.7531 2.6337 2.7152 2.7166 1.9565 2.1289 1.9824 1.7638 1.1395 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