Gaussian 09 GINC-KIMIK2074 CBGUSER 000264908 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 202.10329999999993 0 1 AuxInfo=1/0/N:15,13,11,12,9,14,8,10,7,5,6,1,4,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1,15.1/rA:22O1O1O1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;s4s5;s5;s8;s6s9;s8;s10;s11s12;s1s5;s14;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11856.inp" -scrdir="/scratch/" chk=000264908.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 000264908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 8 8 9 9 10 11 11 12 12 13 14 15 15 15 14 6 6 7 7 8 14 10 9 11 10 16 12 13 17 13 18 19 15 20 21 22 1.2052 1.2198 1.2192 1.1848 1.366 1.4602 1.4746 1.4842 1.4018 1.4071 1.4011 1.0969 1.4017 1.3968 1.0943 1.3971 1.0957 1.092 1.4882 1.1035 1.1035 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 2 2 3 4 5 5 9 8 8 10 6 6 9 8 8 13 10 10 13 11 11 12 1 1 5 14 14 14 20 20 21 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 14 14 3 10 10 5 9 11 11 10 16 16 9 12 12 13 17 17 13 18 18 12 19 19 5 15 15 20 21 22 21 22 22 123.817 117.66 118.5199 125.0152 117.3931 117.5915 119.6477 119.0749 120.1816 120.7423 118.33 121.7033 119.9653 118.9887 119.2695 121.7415 119.6686 120.1578 120.1613 118.9433 119.9613 121.0954 120.5732 119.699 119.7278 117.9153 125.8452 116.2393 110.6081 112.5792 112.3815 107.4611 107.42 106.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 7 7 14 14 7 7 8 8 2 2 3 3 5 5 11 11 5 5 9 9 8 8 16 16 6 6 9 9 8 8 17 17 10 10 18 18 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 7 7 8 8 8 8 14 14 14 14 10 10 10 10 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 4 4 9 11 9 11 1 15 1 15 9 12 9 12 10 16 10 16 13 17 13 17 6 12 6 12 13 18 13 18 12 19 12 19 11 19 11 19 20 21 22 20 21 22 -0.936 179.7126 50.0879 -129.5063 -130.5659 49.84 169.5698 -10.5711 -9.8169 170.0422 -177.5299 2.6819 2.6237 -177.1644 -179.3636 0.1987 0.2283 179.7906 179.6385 -1.6366 0.0511 178.7761 179.9888 -0.2285 0.4186 -179.7986 179.7292 -0.215 -0.0529 -179.9972 -0.3413 179.596 -179.0662 0.8711 0.341 -179.5963 -179.7154 0.3473 0.2147 -120.0206 120.2641 -179.6317 60.133 -59.5823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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 22 22 22 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= 5460 NPrTT= 28777 LenC2= 4961 LenP2D= 17062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.39D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00577 0.00695 0.00869 0.00918 0.01084 0.01632 0.01718 0.02034 0.02056 0.02066 0.02078 0.02097 0.02116 0.02135 0.02695 0.03591 0.07304 0.07634 0.09600 0.10736 0.15856 0.15989 0.16003 0.16036 0.16050 0.16245 0.16569 0.21500 0.23176 0.23531 0.24332 0.24995 0.25000 0.25011 0.25054 0.25644 0.27006 0.30549 0.32443 0.33241 0.33332 0.33377 0.33659 0.34118 0.34214 0.34411 0.34586 0.35576 0.38225 0.39133 0.41513 0.42066 0.45322 0.45460 0.46171 0.48569 0.64722 0.95614 0.97311 1.01201 RFO step: Lambda=-2.13725503D-06. 1 2 3 0.00133354 0.00000127 0.00000000 0.00000115 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.36940 2.43789 2.43790 2.38268 2.75074 2.72787 2.73653 2.80919 2.66677 2.67817 2.66251 2.06342 2.66643 2.66659 2.06498 2.66407 2.06540 2.06734 2.86300 2.07863 2.08437 2.08434 2.15240 1.99400 2.13599 2.16877 2.05581 2.05860 2.00773 2.08113 2.09432 2.10755 2.05917 2.13901 2.08493 2.06602 2.07715 2.14000 2.09007 2.09161 2.10140 2.06464 2.08624 2.13231 2.10486 2.08712 2.09120 2.08292 2.16560 2.03466 1.88041 1.94477 1.94445 1.91661 1.91633 1.86156 -0.02947 -3.12900 0.93126 -2.19000 -2.25575 0.90618 3.10037 -0.04355 0.00040 3.13966 -3.12947 0.01706 0.01610 -3.12054 -3.12341 0.03244 -0.00231 -3.12965 3.13163 -0.02549 0.01069 3.13676 -3.13856 -0.00211 -0.01077 3.12568 3.13454 -0.00463 -0.00188 -3.14106 -0.01480 3.13017 -3.14078 0.00419 0.01037 -3.13461 -3.13370 0.00450 0.01233 -2.09115 2.11527 -3.12681 1.05289 -1.02388 -0.00010 0.00009 0.00006 -0.00015 0.00040 -0.00017 0.00020 0.00039 0.00004 -0.00012 -0.00017 0.00000 -0.00019 -0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00006 -0.00004 -0.00003 -0.00002 0.00000 -0.00007 0.00006 0.00003 0.00000 -0.00003 -0.00055 -0.00005 0.00005 0.00000 -0.00013 0.00002 0.00011 -0.00009 -0.00014 0.00023 0.00003 -0.00001 -0.00002 -0.00012 0.00009 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00014 -0.00015 0.00001 -0.00017 -0.00007 0.00009 0.00006 0.00008 0.00004 0.00002 -0.00002 0.00002 0.00001 0.00004 0.00005 -0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00006 0.00000 0.00004 0.00002 0.00007 0.00007 -0.00007 -0.00006 -0.00044 0.00075 -0.00006 -0.00025 -0.00015 -0.00002 0.00009 0.00006 0.00002 0.00006 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00004 0.00003 0.00000 0.00001 -0.00022 -0.00002 0.00024 -0.00001 0.00000 0.00001 -0.00014 -0.00009 0.00014 -0.00005 0.00014 -0.00004 -0.00011 0.00006 0.00011 -0.00017 -0.00003 0.00001 0.00002 0.00008 -0.00004 -0.00004 0.00003 -0.00001 -0.00002 0.00004 -0.00023 0.00018 -0.00003 0.00017 0.00014 -0.00015 -0.00012 -0.00002 -0.00085 -0.00093 -0.00111 -0.00109 -0.00104 -0.00102 0.00010 -0.00056 0.00004 -0.00062 -0.00013 -0.00011 0.00016 0.00019 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00004 0.00001 -0.00002 -0.00005 0.00004 0.00000 0.00009 0.00002 -0.00007 0.00006 -0.00004 -0.00022 -0.00012 -0.00030 0.00048 0.00058 0.00039 0.00001 0.00005 0.00003 -0.00070 0.00194 -0.00067 0.00032 0.00119 0.00014 -0.00021 -0.00033 0.00000 -0.00038 -0.00004 0.00005 0.00003 -0.00007 0.00004 -0.00008 -0.00007 -0.00008 -0.00005 0.00014 -0.00037 0.00024 0.00015 -0.00005 -0.00009 -0.00180 -0.00021 0.00015 0.00003 -0.00051 0.00012 0.00039 -0.00036 -0.00049 0.00084 0.00010 -0.00004 -0.00006 -0.00053 0.00046 0.00007 0.00007 -0.00003 -0.00004 -0.00011 0.00043 -0.00032 0.00000 -0.00075 -0.00059 0.00061 0.00052 0.00025 0.00257 0.00220 -0.00023 0.00156 0.00015 0.00194 0.00037 -0.00012 0.00002 -0.00048 0.00038 0.00044 0.00006 0.00012 0.00156 0.00157 -0.00024 -0.00023 -0.00141 -0.00147 0.00041 0.00034 -0.00012 -0.00019 -0.00013 -0.00020 0.00037 0.00023 0.00043 0.00030 -0.00016 -0.00063 -0.00009 -0.00057 -0.00025 0.00022 -0.00012 0.00036 0.00036 0.00007 0.00065 0.00088 0.00059 0.00117 0.00008 -0.00002 -0.00003 -0.00114 0.00269 -0.00073 0.00006 0.00104 0.00013 -0.00012 -0.00027 0.00002 -0.00032 -0.00004 0.00003 0.00003 -0.00006 0.00004 -0.00003 -0.00004 -0.00008 -0.00005 -0.00008 -0.00039 0.00048 0.00014 -0.00006 -0.00008 -0.00194 -0.00030 0.00029 -0.00002 -0.00037 0.00008 0.00029 -0.00029 -0.00038 0.00067 0.00007 -0.00002 -0.00004 -0.00045 0.00042 0.00004 0.00010 -0.00004 -0.00006 -0.00006 0.00020 -0.00014 -0.00003 -0.00058 -0.00045 0.00046 0.00040 0.00023 0.00172 0.00127 -0.00134 0.00046 -0.00088 0.00092 0.00048 -0.00068 0.00005 -0.00110 0.00025 0.00033 0.00023 0.00031 0.00155 0.00158 -0.00026 -0.00024 -0.00137 -0.00149 0.00046 0.00034 -0.00011 -0.00020 -0.00014 -0.00022 0.00036 0.00019 0.00044 0.00028 -0.00021 -0.00059 -0.00009 -0.00047 -0.00023 0.00015 -0.00006 0.00032 0.00014 -0.00005 0.00035 0.00136 0.00116 0.00157 2.36948 2.43787 2.43787 2.38154 2.75342 2.72715 2.73659 2.81023 2.66690 2.67805 2.66224 2.06344 2.66611 2.66655 2.06500 2.66410 2.06534 2.06738 2.86297 2.07859 2.08429 2.08429 2.15232 1.99361 2.13647 2.16891 2.05576 2.05851 2.00579 2.08083 2.09462 2.10753 2.05880 2.13908 2.08521 2.06573 2.07677 2.14068 2.09014 2.09158 2.10136 2.06419 2.08665 2.13234 2.10496 2.08708 2.09114 2.08286 2.16581 2.03451 1.88038 1.94418 1.94400 1.91707 1.91673 1.86178 -0.02776 -3.12773 0.92992 -2.18953 -2.25664 0.90710 3.10085 -0.04423 0.00045 3.13856 -3.12922 0.01740 0.01633 -3.12023 -3.12186 0.03402 -0.00257 -3.12988 3.13025 -0.02698 0.01115 3.13710 -3.13867 -0.00230 -0.01091 3.12546 3.13490 -0.00444 -0.00144 -3.14078 -0.01501 3.12958 -3.14087 0.00372 0.01014 -3.13445 -3.13376 0.00483 0.01247 -2.09121 2.11562 -3.12545 1.05405 -1.02231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000552 0.000104 0.004954 0.001333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.337091e-06 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 1 2 3 4 5 5 5 6 8 8 9 9 10 11 11 12 12 13 14 15 15 15 14 6 6 7 7 8 14 10 9 11 10 16 12 13 17 13 18 19 15 20 21 22 1.2538 1.2901 1.2901 1.2609 1.4556 1.4435 1.4481 1.4866 1.4112 1.4172 1.4089 1.0919 1.411 1.4111 1.0927 1.4098 1.093 1.094 1.515 1.1 1.103 1.103 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 7 7 8 2 2 3 4 5 5 9 8 8 10 6 6 9 8 8 13 10 10 13 11 11 12 1 1 5 14 14 14 20 20 21 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 14 14 3 10 10 5 9 11 11 10 16 16 9 12 12 13 17 17 13 18 18 12 19 19 5 15 15 20 21 22 21 22 22 123.3232 114.2478 122.3832 124.2612 117.7895 117.9489 115.0346 119.24 119.9959 120.7537 117.9815 122.556 119.4575 118.3743 119.0119 122.6132 119.7524 119.8404 120.4012 118.2951 119.5326 122.1722 120.5995 119.5832 119.817 119.3428 124.0799 116.5772 107.7395 111.4269 111.4085 109.8139 109.7975 106.6593 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 8 14 7 7 14 14 7 7 8 8 2 2 3 3 5 5 11 11 5 5 9 9 8 8 16 16 6 6 9 9 8 8 17 17 10 10 18 18 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 7 7 8 8 8 8 14 14 14 14 10 10 10 10 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 4 4 9 11 9 11 1 15 1 15 9 12 9 12 10 16 10 16 13 17 13 17 6 12 6 12 13 18 13 18 12 19 12 19 11 19 11 19 20 21 22 20 21 -1.6886 -179.2784 53.3572 -125.4775 -129.2451 51.9201 177.6379 -2.4953 0.0227 179.8895 -179.3057 0.9777 0.9227 -178.7939 -178.9583 1.8588 -0.1326 -179.3155 179.4291 -1.4603 0.6123 179.7228 -179.8264 -0.1206 -0.6173 179.0884 179.5962 -0.2654 -0.1078 -179.9694 -0.8479 179.3457 -179.9535 0.2401 0.5944 -179.5997 -179.5479 0.2581 0.7065 -119.8143 121.1961 -179.1533 60.3259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.10329999999993 AuxInfo=1/0/N:15,13,11,12,9,14,8,10,7,5,6,1,4,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1,15.1/rA:22O1O1O1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;s4s5;s5;s8;s6s9;s8;s10;s11s12;s1s5;s14;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.089341 0.000000 6.519146 2.163545 0.000000 4.494357 6.033857 4.712886 0.000000 2.300267 6.016238 5.051496 2.207049 0.000000 6.200088 1.219773 1.219200 4.923477 4.953146 0.000000 3.503945 6.536603 5.276761 1.184830 1.366020 5.407918 0.000000 2.752003 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13246 0.85918 0.97738 0.83957 1.29323 1.07552 1.03762 0.40492 0.20138 0.34266 1.13260 0.85893 0.98275 0.90744 1.02360 1.23906 1.08601 0.22326 0.36386 0.36173 1.13260 0.85892 0.98294 0.90670 1.36843 0.94306 1.03736 0.42613 0.18766 0.33246 1.13256 0.85895 0.98649 0.89270 1.18487 1.17883 0.99879 0.27772 0.34799 0.30308 1.15941 0.83065 0.84257 0.76265 0.97806 0.97327 1.07945 0.19439 0.13169 0.35139 1.15949 0.83052 0.90144 0.55954 1.01089 0.98602 0.98687 0.14481 0.11445 0.27161 1.16021 0.82974 0.94940 0.80509 1.12663 0.85566 0.80098 0.12621 0.12452 0.16103 1.17432 0.81410 0.75922 0.32190 0.82818 0.91701 0.84682 -0.13910 -0.18222 0.15499 1.17434 0.81398 0.75400 0.57291 0.90763 0.95519 0.76868 0.14323 0.19687 0.20621 1.17436 0.81395 0.76879 0.35616 0.83874 0.90421 0.84628 -0.09684 -0.15625 0.19096 1.17440 0.81400 0.76112 0.54420 0.95657 0.90445 0.75143 0.12024 0.09261 0.20529 1.17437 0.81404 0.75670 0.56576 0.96632 0.89843 0.75698 0.15328 0.09475 0.19318 1.17437 0.81411 0.75591 0.52933 0.91114 0.93734 0.77832 -0.08263 0.14358 0.21790 1.17461 0.81400 0.80741 0.21858 0.87134 0.86816 0.73166 0.06268 0.05388 0.12812 1.17413 0.81430 0.72615 0.71100 0.87999 0.93637 0.94544 0.16921 0.19193 0.22058 0.50225 0.19291 0.50989 0.21496 0.50570 0.20479 0.51430 0.23839 0.50296 0.24569 0.49975 0.23345 0.50128 0.23797 -4.2209 2.6219 0.5809 5.0028 -89.5214 -88.7212 -86.6887 9.9467 4.3539 7.2344 -1.2110 -0.4108 1.6218 9.9467 4.3539 7.2344 -109.2125 23.7076 -8.9735 19.6731 2.1991 10.3540 2.9998 0.6135 4.2698 -17.6430 -3245.4540 -897.2716 -298.2032 66.6354 130.2743 -1.6514 41.6660 38.3249 -7.9594 -722.6197 -566.5927 -216.4121 9.0318 35.8994 -8.5665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.10329999999993 AuxInfo=1/0/N:15,13,11,12,9,14,8,10,7,5,6,1,4,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1,15.1/rA:22O1O1O1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;s4s5;s5;s8;s6s9;s8;s10;s11s12;s1s5;s14;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.201735 0.000000 6.549055 2.280897 0.000000 4.616507 6.063292 4.694828 0.000000 2.334225 6.081524 5.067618 2.293890 0.000000 6.237685 1.290074 1.290081 4.892157 4.949820 0.000000 3.596133 6.658902 5.327298 1.260861 1.455629 5.459231 0.000000 2.838453 4.795975 4.172932 2.783146 1.443529 3.773385 2.551728 0.000000 3.989210 3.643222 2.762647 2.913238 2.462795 2.487102 3.131708 1.411194 0.000000 4.932878 2.379574 2.381561 4.098564 3.739307 1.486559 4.469654 2.417092 1.408940 0.000000 2.974187 5.018272 5.017711 3.914788 2.477471 4.283627 3.664897 1.417227 2.458735 2.797072 0.000000 5.042072 2.773977 3.651958 4.958355 4.275549 2.497083 5.211551 2.832129 2.473669 1.411016 2.450287 0.000000 4.179720 4.182756 4.802616 4.868810 3.766649 3.781492 4.868815 2.446341 2.839157 2.421617 1.411098 1.409768 0.000000 1.253834 7.183949 6.231872 3.569517 1.448107 6.092913 2.438696 2.533757 3.657334 4.844889 3.117937 5.204110 4.471303 0.000000 2.448738 8.493909 7.293792 3.985087 2.521011 7.333168 2.724509 3.876849 4.880608 6.177679 4.550223 6.649832 5.935072 1.515037 0.000000 4.451170 3.957374 2.408261 2.670858 2.725321 2.676349 3.001083 2.200485 1.091913 2.165762 3.462561 3.449769 3.930479 3.920498 4.906802 0.000000 2.645328 6.088985 6.085336 4.356089 2.699757 5.376327 3.884081 2.178025 3.444467 3.889783 1.092739 3.440873 2.178509 2.923977 4.250467 4.365791 0.000000 6.042947 2.429012 3.973799 5.938517 5.368027 2.693445 6.273718 3.924650 3.450989 2.169302 3.452920 1.092961 2.196105 6.276771 7.734163 4.330312 4.361563 0.000000 4.722011 4.845900 5.775212 5.819213 4.645492 4.665693 5.773220 3.436035 3.933115 3.417735 2.170771 2.172095 1.093991 5.174670 6.620892 5.024430 2.504188 2.535816 0.000000 2.552817 9.250113 8.134548 5.074394 3.424698 8.127579 3.813818 4.655268 5.710489 6.941747 5.145038 7.308350 6.500677 2.126213 1.099965 5.794005 4.707438 8.368915 7.083294 0.000000 3.171809 8.903636 7.737359 3.846534 2.828168 7.752151 2.660104 4.205482 5.273207 6.562976 4.792184 6.984047 6.201311 2.175520 1.103000 5.331182 4.393406 8.070413 6.839618 1.802509 0.000000 3.178566 8.512837 7.055783 3.856105 2.816101 7.287934 2.674901 4.195375 4.929749 6.299780 5.130934 6.983164 6.466118 2.175278 1.102984 4.710871 5.027596 8.065152 7.264709 1.802315 1.769387 0.000000 1.1204855 0.3553731 0.3026975 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 28777 LenC2= 4949 LenP2D= 16968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.88D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -772.640110780631 -772.291605585731 0.348505194900 -772.894873767617 -0.603268181885 -772.952176424519 -0.057302656902 -773.049635516503 -0.097459091985 -773.078765105246 -0.029129588742 -773.084234817627 -0.005469712381 -773.087268152314 -0.003033334688 -773.087641308509 -0.000373156195 -773.087674441308 -0.000033132799 -773.087676218722 -0.000001777414 -773.087643808567 0.000032410155 -773.087643670434 0.000000138133 -773.087643907647 -0.000000237213 -773.087643978489 -0.000000070842 -773.087644034009 -0.000000055520 -773.087644042936 -0.000000008927 -773.087644043420 -0.000000000484 -773.087644043429 -0.000000000009 -773.087644043418 0.000000000011 -773.087644043 20 7.709178040021e+02 -3.725259432214e+03 1.223105728566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66064487e+00 1.03151964e+00 2.28537967e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.004195262 0.063500350 -0.023403045 0.083339458 0.046644418 0.007242760 -0.015032975 -0.089993110 -0.031579346 0.097785060 -0.056754288 0.055513715 0.021447941 0.041307504 -0.017600820 -0.056595483 0.035575674 0.020249932 -0.118186589 0.018648770 -0.041783824 -0.008536070 -0.002580896 0.000948606 0.000287272 -0.012800009 -0.002776686 -0.008028724 0.005066442 0.002586659 -0.011109746 0.003890532 0.004468692 0.013931511 0.003474672 -0.000562229 0.001419122 0.009069333 0.002211543 0.000835198 -0.057174860 0.023223047 -0.018890545 -0.010620406 -0.001891581 0.001629905 0.003309881 -0.000169035 0.002031989 -0.001514372 0.000712195 -0.000863973 -0.001896493 -0.000391323 -0.000006537 0.001383768 0.000341561 0.004262404 0.003171075 0.000393722 0.003120397 -0.000635238 0.001090944 0.002965124 -0.001072746 0.001174512 0.118186589 0.031989089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -773.117896416465 -773.117947432651 -0.000051016185 -773.117920419739 0.000027012911 -773.117950528483 -0.000030108743 -773.117952166410 -0.000001637927 -773.117952145894 0.000000020516 -773.117952361706 -0.000000215812 -773.117952381135 -0.000000019429 -773.117952381581 -0.000000000446 -773.117952381712 -0.000000000131 -773.117952381731 -0.000000000019 -773.117952381699 0.000000000032 -773.117952382 12 7.698247155016e+02 -3.696103246209e+03 1.209327086060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 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 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 -18.840019 -18.811962 -18.811924 -18.792948 -14.222826 -14.162342 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105.838446 7.698247155016D+02 PT1527.200S Mon Mar 5 20:05:42 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 O O O O N N N C C C C C C C C H H H H H H H -0.163939 -0.179240 -0.176259 -0.161986 -0.303517 0.034343 0.060532 0.504773 -0.493027 0.359649 -0.324300 -0.373818 -0.179387 0.269556 -0.769097 0.304844 0.275153 0.289512 0.247307 0.251348 0.266799 0.260754 0.00000 -14.16234 -14.10910 -10.05584 -9.99678 -9.99353 -9.95987 -9.95798 -9.95605 -9.95222 -9.92816 -1.12181 -1.10091 -1.00635 -0.96665 -0.91211 -0.83486 -0.76307 -0.73811 -0.70247 -0.67294 -0.65528 -0.60918 -0.58100 -0.52856 -0.49929 -0.49166 -0.48072 -0.47832 -0.47377 -0.46388 -0.45343 -0.43587 -0.42737 -0.41616 -0.40317 -0.38589 -0.38369 -0.37584 -0.37103 -0.36441 -0.35459 -0.30369 -0.28115 -0.27733 -0.26833 -0.26278 -0.25459 -0.24963 -0.23331 -0.15657 -0.15010 -0.09343 -0.06850 -0.05687 0.03467 0.04178 0.06744 0.08002 0.08652 0.10720 0.10909 0.11404 0.12333 0.13030 0.14040 0.14750 0.15446 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13256 0.85912 0.98012 0.86259 1.31098 1.03832 1.01697 0.42484 0.23592 0.33731 1.13277 0.85881 0.99226 0.93096 0.98321 1.22120 1.07973 0.24052 0.38201 0.37788 1.13277 0.85881 0.99250 0.93066 1.36266 0.89857 1.02278 0.44508 0.20674 0.34644 1.13274 0.85883 0.99587 0.92518 1.13241 1.17805 0.98234 0.28458 0.37640 0.31700 1.15946 0.83064 0.84238 0.78867 0.97827 0.96422 1.06165 0.16671 0.16522 0.34892 1.15967 0.83046 0.89530 0.64627 0.98417 0.96052 0.96350 0.13673 0.11601 0.28514 1.16063 0.82939 0.97572 0.86214 1.05647 0.81804 0.77358 0.11704 0.13741 0.17097 1.17433 0.81412 0.76055 0.32067 0.82711 0.91175 0.84835 -0.15893 -0.17135 0.14282 1.17436 0.81398 0.75632 0.57465 0.90242 0.94884 0.76991 0.13323 0.19412 0.20599 1.17440 0.81399 0.76938 0.36109 0.83158 0.89746 0.84497 -0.11843 -0.14843 0.17831 1.17442 0.81401 0.76176 0.55280 0.95279 0.89440 0.75220 0.12813 0.09471 0.20348 1.17440 0.81405 0.75803 0.57279 0.96772 0.88724 0.75467 0.14970 0.09631 0.19088 1.17440 0.81413 0.75647 0.53744 0.90412 0.92956 0.77773 -0.08069 0.14347 0.21797 1.17466 0.81407 0.80541 0.24404 0.86918 0.84256 0.73181 0.08538 0.06232 0.13561 1.17417 0.81429 0.72784 0.71165 0.86561 0.93446 0.94733 0.16327 0.18907 0.21649 0.50314 0.18752 0.51100 0.21845 0.50552 0.20115 0.51271 0.23967 0.50430 0.24409 0.50164 0.24106 0.50185 0.23833 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 O O O O N N N C C C C C C C C H H H H H H H -0.198714 -0.199352 -0.196996 -0.183394 -0.306146 0.022225 0.098607 0.530576 -0.473807 0.395681 -0.328697 -0.365777 -0.174587 0.234978 -0.744176 0.309339 0.270554 0.293330 0.247617 0.251615 0.257299 0.259825 0.00000 -1.62961952e+00 1.01285329e+00 5.38001611e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1421 2.5744 1.3675 5.0650 -91.7440 -88.0302 -88.0096 11.1245 2.7918 8.1499 -2.4827 1.2311 1.2517 11.1245 2.7918 8.1499 -110.2936 23.4653 0.7161 17.7767 3.1211 19.9264 5.5351 -0.4263 9.8225 -18.5849 -3371.0022 -893.5950 -321.5849 72.8040 95.8442 -3.9279 43.2475 12.4187 -7.3010 -733.1876 -593.2482 -219.0817 14.1684 26.1312 -4.1350 0 -773.1179524 3.133E-9 2.005E-4 -1.8458527,0.9152666,0.930586,8.2707566,2.0756287,6.0592274 C01 [X(C8H7N3O4)] -1.6296195 1.0128533 0.5380016 @ 0.000063131 -0.000123965 -0.000014233 0.000073901 0.000041968 0.000025913 -0.000033438 -0.000065929 -0.000003312 0.000009581 0.000260557 -0.000100229 0.000602031 0.000294356 0.000049889 0.000294345 -0.000168813 -0.000116769 -0.000302748 -0.000604796 0.000186527 -0.000175217 0.000169015 -0.000084651 0.000275112 -0.000182909 -0.000083502 -0.000769208 0.000457591 0.000287567 0.000080220 -0.000148066 -0.000020226 0.000271217 -0.000156639 -0.000106442 -0.000071663 -0.000062019 0.000040725 -0.000321255 0.000281059 0.000028577 -0.000143613 -0.000097491 -0.000107500 -0.000045310 -0.000003155 0.000001750 -0.000008360 0.000019419 -0.000003961 -0.000038959 0.000007913 -0.000000195 -0.000000525 0.000018319 -0.000023624 0.000053849 -0.000001404 -0.000001597 0.000118976 0.000045544 0.000021076 0.000067932 0.000019446 0.000024217 202.10329999999993 AuxInfo=1/0/N:15,13,11,12,9,14,8,10,7,5,6,1,4,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1,15.1/rA:22O1O1O1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;s4s5;s5;s8;s6s9;s8;s10;s11s12;s1s5;s14;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000264908 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H7N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 202.10329999999993 0 1 AuxInfo=1/0/N:15,13,11,12,9,14,8,10,7,5,6,1,4,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1,15.1/rA:22O1O1O1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;s4s5;s5;s8;s6s9;s8;s10;s11s12;s1s5;s14;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12486.inp" -scrdir="/scratch/" chk=000264908-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 000264908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000757 0.000199 0.009991 0.002532 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.973069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 943.8334882121 164 388 164 54 54 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 22 22 22 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 0 202.10329999999993 AuxInfo=1/0/N:15,13,11,12,9,14,8,10,7,5,6,1,4,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1,15.1/rA:22O1O1O1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;s4s5;s5;s8;s6s9;s8;s10;s11s12;s1s5;s14;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.201735 0.000000 6.549054 2.280897 0.000000 4.616507 6.063292 4.694828 0.000000 2.334225 6.081524 5.067618 2.293891 0.000000 6.237686 1.290074 1.290081 4.892158 4.949821 0.000000 3.596133 6.658902 5.327297 1.260860 1.455629 5.459232 0.000000 2.838453 4.795975 4.172932 2.783146 1.443529 3.773386 2.551728 0.000000 3.989211 3.643222 2.762646 2.913238 2.462796 2.487103 3.131708 1.411195 0.000000 4.932878 2.379574 2.381560 4.098564 3.739307 1.486560 4.469654 2.417092 1.408939 0.000000 2.974187 5.018272 5.017711 3.914788 2.477471 4.283628 3.664898 1.417227 2.458736 2.797072 0.000000 5.042072 2.773977 3.651958 4.958355 4.275549 2.497083 5.211551 2.832128 2.473669 1.411016 2.450287 0.000000 4.179719 4.182756 4.802615 4.868810 3.766650 3.781492 4.868815 2.446341 2.839157 2.421617 1.411098 1.409767 0.000000 1.253834 7.183948 6.231871 3.569517 1.448106 6.092913 2.438695 2.533757 3.657334 4.844888 3.117937 5.204110 4.471303 0.000000 2.448738 8.493909 7.293792 3.985087 2.521011 7.333168 2.724509 3.876850 4.880609 6.177679 4.550224 6.649833 5.935072 1.515037 0.000000 4.451170 3.957374 2.408261 2.670858 2.725321 2.676349 3.001083 2.200485 1.091913 2.165762 3.462562 3.449770 3.930479 3.920498 4.906803 0.000000 2.645328 6.088984 6.085336 4.356089 2.699758 5.376327 3.884081 2.178024 3.444467 3.889783 1.092738 3.440872 2.178509 2.923977 4.250468 4.365791 0.000000 6.042947 2.429011 3.973798 5.938517 5.368027 2.693444 6.273718 3.924649 3.450988 2.169302 3.452920 1.092961 2.196105 6.276770 7.734163 4.330312 4.361562 0.000000 4.722010 4.845900 5.775212 5.819213 4.645492 4.665694 5.773219 3.436035 3.933116 3.417735 2.170771 2.172095 1.093991 5.174670 6.620892 5.024430 2.504188 2.535816 0.000000 2.552817 9.250113 8.134547 5.074393 3.424697 8.127579 3.813818 4.655268 5.710489 6.941747 5.145038 7.308350 6.500677 2.126213 1.099965 5.794005 4.707439 8.368915 7.083293 0.000000 3.171809 8.903636 7.737359 3.846534 2.828168 7.752151 2.660105 4.205483 5.273207 6.562976 4.792184 6.984047 6.201311 2.175520 1.103000 5.331182 4.393406 8.070413 6.839618 1.802509 0.000000 3.178566 8.512837 7.055782 3.856104 2.816101 7.287935 2.674901 4.195376 4.929749 6.299780 5.130934 6.983164 6.466118 2.175279 1.102985 4.710871 5.027597 8.065151 7.264709 1.802315 1.769387 0.000000 C8H7N3O4 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 0 202.10329999999993 AuxInfo=1/0/N:15,13,11,12,9,14,8,10,7,5,6,1,4,2,3/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1,15.1/rA:22O1O1O1O1NNN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s3;s4s5;s5;s8;s6s9;s8;s10;s11s12;s1s5;s14;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1204854 0.3553731 0.3026975 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= 5460 NPrTT= 28777 LenC2= 4949 LenP2D= 16968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.88D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -772.618586112971 -771.717913516645 0.900672596326 -772.146532002779 -0.428618486134 -770.329698603936 1.816833398843 -773.043921096070 -2.714222492134 -772.959157770403 0.084763325667 -773.058463267580 -0.099305497178 -773.115328290247 -0.056865022666 -773.115622702886 -0.000294412640 -773.117807832290 -0.002185129403 -773.117969835152 -0.000162002862 -773.117984535922 -0.000014700770 -773.117961728284 0.000022807638 -773.117960940118 0.000000788166 -773.117961890536 -0.000000950419 -773.117961976367 -0.000000085831 -773.117962094499 -0.000000118132 -773.117962115477 -0.000000020979 -773.117962116722 -0.000000001244 -773.117962116952 -0.000000000230 -773.117962116964 -0.000000000013 -773.117962116963 0.000000000001 -773.117962117 22 7.698246315640e+02 -3.696103025859e+03 1.209326943966e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789927. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.61D-15 1.45D-09 XBig12= 5.20D+02 1.12D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.61D-15 1.45D-09 XBig12= 4.34D+02 6.23D+00. 66 vectors produced by pass 2 Test12= 8.61D-15 1.45D-09 XBig12= 1.58D+00 1.43D-01. 66 vectors produced by pass 3 Test12= 8.61D-15 1.45D-09 XBig12= 2.44D-03 4.80D-03. 59 vectors produced by pass 4 Test12= 8.61D-15 1.45D-09 XBig12= 4.34D-07 7.66D-05. 16 vectors produced by pass 5 Test12= 8.61D-15 1.45D-09 XBig12= 3.44D-11 8.19D-07. 3 vectors produced by pass 6 Test12= 8.61D-15 1.45D-09 XBig12= 1.16D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 342 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.023 3.214 136.832 0.493 2.770 73.418 333.851 15.733 380.839 9.870 -11.495 150.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT958.900S Mon Mar 5 20:09:47 2018 -18.84002 -18.81196 -18.81193 -18.79295 -14.22283 -14.16234 -14.10911 -10.05584 -9.99679 -9.99354 -9.95988 -9.95798 -9.95606 -9.95223 -9.92816 -1.12181 -1.10091 -1.00635 -0.96665 -0.91211 -0.83487 -0.76307 -0.73811 -0.70247 -0.67294 -0.65528 -0.60918 -0.58100 -0.52856 -0.49929 -0.49166 -0.48072 -0.47832 -0.47377 -0.46388 -0.45343 -0.43587 -0.42737 -0.41616 -0.40317 -0.38589 -0.38369 -0.37584 -0.37104 -0.36441 -0.35459 -0.30369 -0.28115 -0.27733 -0.26833 -0.26278 -0.25459 -0.24963 -0.23331 -0.15657 -0.15010 -0.09344 -0.06850 -0.05687 0.03466 0.04178 0.06744 0.08002 0.08652 0.10720 0.10909 0.11404 0.12333 0.13029 0.14039 0.14750 0.15447 0.16175 0.18508 0.19842 0.20171 0.21386 0.22067 0.23310 0.24449 0.25455 0.25719 0.26388 0.29105 0.29582 0.30421 0.31591 0.31791 0.33225 0.34154 0.35442 0.36098 0.36425 0.37485 0.38248 0.38773 0.39521 0.42368 0.43883 0.44818 0.45359 0.47480 0.48701 0.50589 0.52262 0.52962 0.54630 0.54938 0.57806 0.58587 0.59852 0.60284 0.61468 0.62559 0.63712 0.65813 0.67823 0.69365 0.71246 0.72468 0.76440 0.76623 0.79718 0.81404 0.82615 0.85096 0.89250 0.89717 0.90279 0.92851 0.93591 0.94340 1.00321 1.03448 1.03974 1.04844 1.09135 1.12947 1.14581 1.22754 1.27573 1.30023 1.34981 1.40627 1.43986 1.53474 1.59405 1.64834 1.73649 22.23411 22.36607 22.50389 22.51891 22.58766 22.59746 22.64383 22.72791 31.27312 31.33093 31.45568 41.43623 41.44601 41.50051 41.54299 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 O O O O N N N C C C C C C C C H H H H H H H -0.198725 -0.199348 -0.196992 -0.183387 -0.306163 0.022230 0.098614 0.530543 -0.473757 0.395652 -0.328740 -0.365758 -0.174583 0.234999 -0.744159 0.309337 0.270572 0.293318 0.247619 0.251614 0.257294 0.259820 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N N N C C C C C C C C -0.198725 -0.199348 -0.196992 -0.183387 -0.306163 0.022230 0.098614 0.530543 -0.164420 0.395652 -0.058167 -0.072441 0.073036 0.234999 0.024569 0.00000 -1.61472748e+00 1.06099279e+00 4.87781366e-01 1.74022879e+02 3.21430323e+00 1.36832137e+02 4.93093125e-01 2.76959782e+00 7.34182606e+01 -4.1967 -0.0009 -0.0008 -0.0006 4.9519 7.1651 36.3617 52.9197 67.5804 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 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 36.3602 52.9177 67.5788 95.1756 117.1485 145.5498 168.3119 199.2017 218.5624 248.2246 294.3741 321.2557 379.3845 419.9764 426.9850 438.1467 504.7448 520.0181 533.1075 594.9123 629.1866 652.8804 680.8565 702.2510 723.1341 810.1445 815.3653 869.3043 925.7165 944.1683 985.8264 990.4149 1000.5533 1037.0745 1039.7156 1086.9363 1091.1471 1177.9029 1179.5810 1219.5519 1279.6001 1290.8384 1375.7592 1389.1928 1396.0958 1408.4640 1439.1886 1445.0784 1454.8045 1471.8537 1591.0884 1608.9777 1637.9896 3013.8485 3102.5543 3140.1057 3160.0374 3184.1207 3191.7920 3195.2059 8.3922 11.8698 4.2126 6.5161 10.5716 1.0329 5.6401 8.2295 9.1341 7.0060 6.4727 4.0831 7.1049 6.0457 4.3359 8.2886 5.5476 5.5084 5.0089 3.6349 5.3895 7.8843 2.4956 5.1399 10.8825 1.5275 8.1167 3.3575 1.6825 1.4195 4.2111 5.9779 1.3791 1.6917 2.1582 1.9689 1.5593 1.7916 1.6948 8.9043 5.2196 1.3683 10.3505 1.2246 7.8984 12.6074 3.0156 1.0749 1.0478 2.7075 6.9292 7.1332 9.2385 1.0366 1.0967 1.1018 1.0887 1.0930 1.0975 1.0946 0.0065 0.0196 0.0113 0.0348 0.0855 0.0129 0.0941 0.1924 0.2571 0.2543 0.3305 0.2483 0.6025 0.6283 0.4658 0.9375 0.8327 0.8776 0.8387 0.7580 1.2571 1.9801 0.6816 1.4935 3.3529 0.5907 3.1793 1.4949 0.8495 0.7456 2.4113 3.4549 0.8134 1.0720 1.3746 1.3705 1.0938 1.4645 1.3894 7.8028 5.0355 1.3433 11.5424 1.3924 9.0702 14.7356 3.6801 1.3225 1.3065 3.4558 10.3353 10.8802 14.6040 5.5475 6.2201 6.4011 6.4056 6.5289 6.5875 6.5841 0.5328 0.0386 5.1869 1.9216 3.2031 0.3460 2.6788 4.1214 7.7738 0.1686 0.2428 5.8160 1.3528 4.0042 5.0013 11.7367 21.2696 1.4939 6.6413 1.1898 51.6362 11.9187 41.6493 13.9093 74.9275 19.2293 59.8723 117.8911 24.1689 10.3887 21.1715 0.5120 3.4592 7.1875 8.2610 29.0897 31.3999 35.1229 87.1103 202.7048 224.4915 10.8506 73.8888 61.6697 27.9056 193.1798 11.9482 17.2475 20.2073 51.7113 2.3699 3.1355 96.1894 0.0719 3.7096 10.4627 6.5340 0.2885 0.8892 10.5894 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.16 0.11 0.21 0.02 -0.03 0.12 0.05 -0.09 0.26 0.11 -0.15 -0.31 0.01 0.01 -0.06 0.03 -0.04 0.13 0.07 -0.07 -0.16 0.00 0.02 -0.09 0.02 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.06 -0.19 0.00 0.04 -0.11 -0.01 0.07 -0.21 -0.08 0.06 0.13 -0.08 0.05 0.21 0.04 -0.03 0.07 -0.01 0.08 -0.25 0.00 0.05 -0.12 -0.02 0.10 -0.29 -0.15 0.11 0.36 0.05 -0.06 0.24 -0.13 0.10 0.09 -0.09 -0.07 -0.08 0.05 -0.22 0.57 -0.03 0.16 -0.46 0.10 0.09 0.04 0.01 0.01 -0.04 0.01 -0.02 0.03 0.06 0.04 0.06 0.00 0.03 -0.10 0.00 0.03 -0.10 0.00 0.00 -0.03 0.00 0.03 -0.10 0.01 -0.01 0.00 0.00 0.02 -0.06 -0.05 -0.04 0.02 -0.06 -0.03 0.19 -0.01 0.04 -0.13 0.00 0.04 -0.13 0.01 -0.04 0.08 0.01 0.02 -0.06 -0.10 -0.06 0.21 0.03 0.06 0.24 -0.11 -0.06 0.26 -0.12 0.11 0.23 -0.01 -0.09 0.04 -0.07 -0.02 -0.03 0.04 0.06 0.05 0.01 0.03 0.02 -0.03 -0.04 0.00 0.04 0.01 0.02 0.00 0.05 0.02 -0.02 0.02 0.02 0.00 0.00 -0.01 0.02 0.06 -0.01 0.02 0.01 -0.05 0.04 0.04 -0.05 -0.01 -0.01 0.02 0.11 -0.21 -0.27 -0.04 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