Gaussian 09 GINC-KIMIK2067 CBGUSER 000264888 EM64L-G09RevD.01 5-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 188.09989999999993 0 1 AuxInfo=1/0/N:13,14,8,9,10,11,12,4,6,5,7,1,2,3/E:(1,2)(6,7)(9,10)(13,14)/CRV:5.3,6.3,7.3,9.2,10.2,11.2/rA:26OOONN2N2N2CCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4;s1s8;s4s5s6;s2s6s7;s3s5s7;s2;s3;s8;s8;s4;s9;s9;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4724.inp" -scrdir="/scratch/" chk=000264888.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 000264888 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 13 13 13 14 14 14 9 20 11 13 12 14 8 10 17 10 12 10 11 11 12 9 15 16 18 19 21 22 23 24 25 26 1.4316 0.9782 1.3493 1.4632 1.3479 1.4648 1.4795 1.3827 1.0277 1.3924 1.3747 1.3899 1.3774 1.3772 1.3803 1.5373 1.118 1.1149 1.1093 1.1037 1.0939 1.0969 1.0942 1.0945 1.0945 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 12 8 8 10 10 10 11 4 4 4 9 9 15 1 1 1 8 8 18 4 4 5 2 2 6 3 3 5 2 2 2 21 21 22 3 3 3 24 24 25 1 2 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 20 13 14 10 17 17 12 11 12 9 15 16 15 16 16 8 18 19 18 19 19 5 6 6 6 7 7 5 7 7 21 22 23 22 23 23 24 25 26 25 26 26 110.8151 116.893 116.7408 121.249 115.1776 117.0945 115.2147 114.9667 113.1112 111.4654 110.7233 107.1231 110.2262 110.7279 106.4139 110.5116 102.7605 110.0856 112.2334 111.5862 109.317 116.2861 120.0844 123.5173 120.3808 112.9086 126.7097 120.5288 113.0349 126.4351 109.942 100.7831 110.0069 112.1943 111.2646 112.1717 109.927 109.9764 100.7861 111.0809 112.3022 112.306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 13 13 11 11 11 14 14 12 12 12 10 10 10 17 17 17 8 8 17 17 12 12 10 10 11 11 10 10 12 12 11 11 4 4 4 15 15 15 16 16 16 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 11 11 13 13 13 12 12 14 14 14 8 8 8 8 8 8 10 10 10 10 10 10 12 12 10 10 11 11 11 11 12 12 9 9 9 9 9 9 9 9 9 8 18 19 6 7 21 22 23 5 7 24 25 26 9 15 16 9 15 16 5 6 5 6 4 6 3 7 4 5 2 7 2 6 3 5 1 18 19 1 18 19 1 18 19 69.907 -170.1625 -53.8066 0.8354 -179.482 -62.0934 179.3408 60.7738 -0.4909 179.8904 61.667 -60.9395 -179.6487 97.7449 -25.3453 -140.9839 -53.1728 -176.2631 68.0984 -167.1568 16.5602 -16.7679 166.949 -173.7035 2.4386 179.4264 -1.0097 173.5527 -2.4495 -179.3191 1.0455 -179.432 0.2265 179.3461 -0.2457 63.3887 -50.6716 -173.7679 -173.2378 72.702 -50.3944 -55.7593 -169.8195 67.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5356 LenP2D= 17877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.12D-03 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 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00443 0.00525 0.00835 0.00856 0.01021 0.01838 0.01930 0.01982 0.01993 0.02360 0.02378 0.03609 0.04630 0.05307 0.05451 0.05597 0.05768 0.06400 0.08958 0.10024 0.10067 0.10634 0.10641 0.11667 0.12385 0.13925 0.14192 0.15987 0.16000 0.16003 0.16019 0.16068 0.16135 0.17357 0.21111 0.21281 0.22279 0.24776 0.24975 0.24993 0.25000 0.25100 0.25316 0.26379 0.28226 0.29297 0.32077 0.32291 0.32673 0.33313 0.33911 0.34040 0.34094 0.34300 0.34316 0.34349 0.34672 0.36469 0.37203 0.40793 0.43184 0.44088 0.45214 0.47292 0.48155 0.48783 0.49542 0.50922 0.51789 0.54288 0.55422 RFO step: Lambda=-3.80841261D-07. 1 2 3 0.00227655 0.00000413 0.00000000 0.00000367 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 2.79079 1.87261 2.59798 2.79235 2.59604 2.79523 2.76637 2.58005 1.93401 2.60653 2.57230 2.60040 2.57962 2.57032 2.57874 2.90467 2.08554 2.10144 2.08181 2.09524 2.08491 2.07750 2.08460 2.08419 2.08434 2.07733 1.90838 2.04453 2.04063 2.17734 2.05300 2.05223 1.99444 1.99233 1.97274 1.91013 1.89576 1.93200 1.93647 1.91943 1.86978 1.94045 1.82002 1.94426 1.92823 1.92304 1.90534 2.03714 2.07198 2.17406 2.06996 1.99566 2.21757 2.07339 1.99457 2.21522 1.93143 1.81607 1.93232 1.93840 1.90488 1.93987 1.93071 1.93031 1.81617 1.90318 1.94158 1.94110 1.26913 -2.93598 -0.88310 -0.00292 -3.14075 -1.06865 3.13126 1.04581 0.00201 -3.13982 1.04760 -1.06289 3.13433 2.57998 0.46342 -1.58485 -0.60017 -2.71674 1.51818 3.12465 -0.01729 0.02161 -3.12033 3.13953 -0.00169 -3.14102 0.00085 -3.13717 0.00405 3.13974 -0.00615 -3.14037 0.00536 3.13939 -0.00246 0.94226 -1.06979 3.10660 3.03402 1.02196 -1.08483 -1.18367 3.08746 0.98066 -0.00001 -0.00005 0.00007 -0.00001 0.00004 -0.00001 -0.00002 0.00008 0.00003 0.00004 0.00001 0.00002 0.00000 0.00004 0.00001 -0.00007 -0.00001 0.00006 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00005 0.00004 -0.00008 -0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00007 -0.00005 -0.00002 -0.00005 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00006 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 0.00004 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00003 0.00000 0.00003 -0.00005 -0.00002 0.00001 -0.00006 0.00003 -0.00005 -0.00006 0.00002 0.00000 0.00000 0.00004 -0.00005 -0.00006 0.00005 0.00008 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00009 0.00000 0.00005 -0.00003 0.00004 -0.00003 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00006 -0.00007 -0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00009 -0.00010 0.00010 -0.00004 -0.00010 0.00001 0.00001 -0.00005 -0.00004 -0.00019 0.00020 0.00013 -0.00011 0.00001 -0.00006 -0.00003 -0.00006 0.00005 0.00002 0.00008 -0.00005 0.00011 -0.00007 -0.00002 -0.00004 0.00006 -0.00003 -0.00002 0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00040 0.00040 0.00045 0.00013 -0.00029 -0.00001 -0.00001 0.00000 -0.00016 0.00028 -0.00003 -0.00003 -0.00003 0.00125 0.00123 0.00121 0.00050 0.00048 0.00047 -0.00032 -0.00078 0.00042 -0.00004 -0.00040 0.00009 0.00035 -0.00015 0.00043 -0.00007 -0.00038 0.00010 0.00032 -0.00015 -0.00030 0.00018 0.00085 0.00090 0.00075 0.00067 0.00072 0.00057 0.00069 0.00074 0.00059 -0.00016 0.00002 0.00038 -0.00008 0.00036 -0.00005 -0.00011 0.00018 0.00011 0.00009 0.00000 0.00008 -0.00001 -0.00004 -0.00015 -0.00020 0.00000 0.00009 0.00008 -0.00007 -0.00003 0.00001 -0.00005 -0.00003 -0.00004 0.00001 -0.00006 0.00005 0.00006 -0.00005 0.00082 -0.00082 -0.00003 -0.00019 0.00022 0.00021 0.00029 -0.00017 0.00000 -0.00028 -0.00005 0.00001 -0.00028 -0.00013 0.00015 -0.00009 0.00035 -0.00011 -0.00004 0.00015 0.00006 -0.00005 0.00000 0.00007 0.00008 -0.00015 0.00003 -0.00010 0.00009 -0.00004 0.00001 0.00000 0.00004 0.00007 -0.00011 0.00004 -0.00004 -0.00001 -0.00609 -0.00607 -0.00588 0.00063 -0.00135 -0.00010 -0.00001 -0.00001 -0.00013 0.00008 0.00055 0.00043 0.00047 -0.00066 -0.00097 -0.00098 -0.00209 -0.00239 -0.00241 -0.00083 -0.00290 0.00056 -0.00151 -0.00145 0.00076 -0.00011 -0.00034 0.00130 -0.00095 -0.00149 0.00078 0.00177 -0.00041 -0.00005 0.00017 -0.00098 -0.00073 -0.00120 -0.00048 -0.00023 -0.00071 -0.00072 -0.00048 -0.00095 -0.00007 0.00002 0.00042 -0.00011 0.00041 -0.00008 -0.00018 0.00018 0.00011 0.00011 0.00000 0.00011 -0.00002 -0.00010 -0.00022 -0.00020 -0.00004 0.00012 0.00006 -0.00008 -0.00003 0.00001 -0.00004 -0.00003 -0.00003 0.00001 -0.00013 -0.00004 -0.00004 0.00006 0.00078 -0.00091 -0.00001 -0.00018 0.00017 0.00017 0.00010 0.00003 0.00013 -0.00039 -0.00004 -0.00005 -0.00031 -0.00019 0.00020 -0.00007 0.00043 -0.00016 0.00008 0.00007 0.00004 -0.00009 0.00005 0.00004 0.00006 -0.00010 0.00005 -0.00010 0.00010 -0.00005 0.00000 0.00000 0.00005 0.00007 -0.00011 0.00003 -0.00004 -0.00001 -0.00569 -0.00567 -0.00543 0.00076 -0.00165 -0.00011 -0.00002 -0.00001 -0.00029 0.00035 0.00052 0.00040 0.00044 0.00058 0.00026 0.00022 -0.00158 -0.00191 -0.00194 -0.00115 -0.00368 0.00098 -0.00155 -0.00185 0.00084 0.00024 -0.00049 0.00173 -0.00101 -0.00187 0.00088 0.00209 -0.00056 -0.00035 0.00035 -0.00013 0.00017 -0.00046 0.00019 0.00048 -0.00014 -0.00003 0.00027 -0.00036 2.79071 1.87263 2.59841 2.79224 2.59644 2.79515 2.76619 2.58023 1.93412 2.60664 2.57230 2.60051 2.57960 2.57022 2.57852 2.90446 2.08550 2.10156 2.08187 2.09517 2.08489 2.07751 2.08456 2.08416 2.08431 2.07734 1.90825 2.04449 2.04059 2.17740 2.05378 2.05132 1.99443 1.99215 1.97291 1.91030 1.89587 1.93203 1.93660 1.91903 1.86975 1.94040 1.81971 1.94407 1.92842 1.92297 1.90578 2.03699 2.07206 2.17413 2.07000 1.99557 2.21762 2.07344 1.99463 2.21511 1.93148 1.81597 1.93241 1.93835 1.90488 1.93987 1.93076 1.93038 1.81606 1.90321 1.94154 1.94110 1.26344 -2.94165 -0.88853 -0.00216 3.14079 -1.06876 3.13124 1.04580 0.00172 -3.13947 1.04813 -1.06249 3.13477 2.58056 0.46368 -1.58462 -0.60176 -2.71864 1.51624 3.12350 -0.02097 0.02259 -3.12188 3.13768 -0.00084 -3.14078 0.00036 -3.13544 0.00303 3.13787 -0.00527 -3.13828 0.00480 3.13904 -0.00211 0.94213 -1.06963 3.10614 3.03421 1.02245 -1.08497 -1.18370 3.08773 0.98031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000031 0.008456 0.002277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.004942e-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 R23 R24 R25 R26 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 13 13 13 14 14 14 9 20 11 13 12 14 8 10 17 10 12 10 11 11 12 9 15 16 18 19 21 22 23 24 25 26 1.4768 0.9909 1.3748 1.4776 1.3738 1.4792 1.4639 1.3653 1.0234 1.3793 1.3612 1.3761 1.3651 1.3602 1.3646 1.5371 1.1036 1.112 1.1016 1.1088 1.1033 1.0994 1.1031 1.1029 1.103 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 11 12 8 8 10 10 10 11 4 4 4 9 9 15 1 1 1 8 8 18 4 4 5 2 2 6 3 3 5 2 2 2 21 21 22 3 3 3 24 24 25 1 2 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 20 13 14 10 17 17 12 11 12 9 15 16 15 16 16 8 18 19 18 19 19 5 6 6 6 7 7 5 7 7 21 22 23 22 23 23 24 25 26 25 26 26 109.342 117.1429 116.9192 124.7523 117.6283 117.5844 114.2733 114.152 113.0296 109.4424 108.6192 110.6952 110.9517 109.975 107.1307 111.1798 104.2796 111.3982 110.4793 110.1822 109.1682 116.7197 118.7158 124.5645 118.5998 114.3426 127.0572 118.7968 114.2807 126.9225 110.6629 104.053 110.7135 111.0621 109.1418 111.1464 110.6216 110.5984 104.059 109.0442 111.2446 111.2171 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 20 13 13 11 11 11 14 14 12 12 12 10 10 10 17 17 17 8 8 17 17 12 12 10 10 11 11 10 10 12 12 11 11 4 4 4 15 15 15 16 16 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 11 11 13 13 13 12 12 14 14 14 8 8 8 8 8 8 10 10 10 10 10 10 12 12 10 10 11 11 11 11 12 12 9 9 9 9 9 9 9 9 8 18 19 6 7 21 22 23 5 7 24 25 26 9 15 16 9 15 16 5 6 5 6 4 6 3 7 4 5 2 7 2 6 3 5 1 18 19 1 18 19 1 18 72.7161 -168.2195 -50.5979 -0.1674 180.0482 -61.2292 179.4081 59.9205 0.1151 -179.8986 60.0233 -60.8992 179.5841 147.8221 26.5521 -90.8051 -34.3874 -155.6575 86.9854 179.0294 -0.9907 1.2381 -178.782 179.8819 -0.0968 -179.967 0.0486 -179.7464 0.2318 179.8939 -0.3522 -179.9301 0.3071 179.8741 -0.141 53.9876 -61.2946 177.9948 173.8364 58.5543 -62.1563 -67.8193 176.8985 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 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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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13230 0.85956 0.94418 0.89103 1.16353 1.09328 1.20504 0.36360 0.35787 0.41488 1.13234 0.85931 0.95477 0.86690 1.18658 0.98275 1.27312 0.35752 0.13012 0.44956 1.13234 0.85932 0.95460 0.86697 1.17951 0.99047 1.27272 0.35899 0.12808 0.44932 1.15917 0.83115 0.82685 0.72449 0.94725 0.98518 1.16948 0.07653 0.14424 0.44166 1.15967 0.83044 0.87519 0.74010 0.90914 1.09425 0.94726 -0.01574 0.28111 0.33179 1.15965 0.83047 0.87394 0.73283 0.99496 1.01449 0.94692 0.13475 0.14434 0.33355 1.15979 0.83027 0.89079 0.75094 1.09257 0.89665 0.93132 0.26196 -0.09342 0.30559 1.17432 0.81426 0.73241 0.63781 0.83331 0.89470 0.90692 0.09555 0.19909 0.12789 1.17440 0.81428 0.74886 0.58545 0.90195 0.76547 0.92707 0.19498 0.07246 0.14160 1.17447 0.81438 0.78630 0.22974 0.86703 0.86945 0.77811 -0.00983 0.18811 0.18142 1.17442 0.81429 0.78898 0.24442 0.88149 0.83515 0.79479 0.22241 -0.00999 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AuxInfo=1/0/N:13,14,8,9,10,11,12,4,6,5,7,1,2,3/E:(1,2)(6,7)(9,10)(13,14)/CRV:5.3,6.3,7.3,9.2,10.2,11.2/rA:26OOONN2N2N2CCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4;s1s8;s4s5s6;s2s6s7;s3s5s7;s2;s3;s8;s8;s4;s9;s9;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.407503 0.000000 7.195450 4.598261 0.000000 2.847720 4.710812 4.688536 0.000000 4.912775 4.093518 2.354067 2.336670 0.000000 5.075339 2.355887 4.094771 2.358596 2.439207 0.000000 6.950222 2.298177 2.300248 4.118185 2.438601 2.439510 0.000000 2.486747 5.082690 6.045373 1.463901 3.725581 2.861003 5.108126 0.000000 1.476821 6.452511 7.049874 2.450222 4.716591 4.237229 6.373732 1.537084 0.000000 4.205592 3.571158 3.572914 1.365303 1.379317 1.376072 2.753028 2.507122 3.700672 0.000000 6.364185 1.374794 3.511345 3.560789 2.719358 1.365077 1.360153 4.223035 5.574353 2.300907 0.000000 6.241642 3.513851 1.373763 3.545428 1.361200 2.721715 1.364613 4.808328 5.920140 2.301964 2.272534 0.000000 7.301475 1.477649 5.917040 4.908097 4.972334 2.704868 3.651503 4.839677 6.164573 4.080390 2.434555 4.707028 0.000000 6.961244 5.917224 1.479171 4.872356 2.702072 4.971934 3.654002 6.326472 7.105001 4.080912 4.704579 2.432101 7.138951 0.000000 3.443590 4.431522 6.171379 2.095858 3.990170 2.475577 4.872766 1.103619 2.189468 2.642878 3.795700 4.849565 3.990633 6.673572 0.000000 2.811946 5.371987 6.500081 2.128431 4.235088 3.288378 5.519210 1.112034 2.183362 3.052436 4.602215 5.271514 5.034015 6.790299 1.782577 0.000000 2.451461 5.589460 4.755685 1.023433 2.480863 3.274146 4.671312 2.140084 2.599431 2.050736 4.350772 3.828731 5.896963 4.621174 2.981954 2.690908 0.000000 2.048706 6.501448 6.940181 2.721984 4.709228 4.363633 6.338012 2.182001 1.101644 3.807190 5.611850 5.864960 6.291060 6.977490 2.527188 3.100395 2.824362 0.000000 2.145964 6.979824 8.054618 3.413659 5.718810 4.910856 7.195695 2.183557 1.108755 4.597856 6.262570 6.869641 6.467827 8.177549 2.549327 2.500501 3.660499 1.801407 0.000000 0.990942 7.747400 7.662950 3.290336 5.380736 5.442203 7.373313 2.775517 2.032823 4.637166 6.746187 6.697099 7.573155 7.435684 3.781205 2.696504 2.946045 2.877730 2.365731 0.000000 6.854931 2.133363 6.174147 4.658252 5.004254 2.691394 4.012433 4.450485 5.603891 3.996070 2.750908 4.915468 1.103289 7.302247 3.471294 4.823538 5.656016 5.603456 5.858215 7.217036 0.000000 8.378265 2.044740 6.642870 6.006704 5.952710 3.775444 4.342658 5.908486 7.209106 5.145110 3.296770 5.533396 1.099366 7.951780 5.025529 6.060924 6.992596 7.319738 7.449165 8.634336 1.815942 0.000000 6.899104 2.133870 6.167810 4.638412 4.990284 2.671613 4.006806 4.420285 5.821068 3.978145 2.742461 4.906473 1.103125 7.294362 3.666106 4.385949 5.631141 6.137222 6.054242 7.036413 1.797860 1.816724 0.000000 6.463537 6.164471 2.133888 4.600069 2.671118 4.988518 4.007095 6.045316 6.626599 3.978812 4.901679 2.738671 7.290785 1.102905 6.408811 6.650525 4.254116 6.363420 7.721890 7.049175 7.287136 8.157551 7.495451 0.000000 6.545518 6.171873 2.133659 4.613338 2.681301 4.997980 4.011711 6.052640 6.842301 3.990027 4.909795 2.744486 7.299917 1.102985 6.541443 6.369699 4.259822 6.867883 7.901006 6.899319 7.516646 8.163427 7.288415 1.796343 0.000000 8.017133 6.644221 2.046056 5.971158 3.772687 5.953121 4.346104 7.423933 8.193128 5.145846 5.531639 3.295144 7.952556 1.099278 7.749967 7.876935 5.706473 8.037039 9.270029 8.488636 8.166196 8.688756 8.161812 1.817536 1.817304 0.000000 0.7468589 0.4429328 0.2819785 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5323 LenP2D= 17751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.02D-03 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -717.454818534245 -717.547311224293 -0.092492690048 -717.696472944730 -0.149161720436 -717.696604752965 -0.000131808235 -717.707892582108 -0.011287829143 -717.709358660046 -0.001466077939 -717.709393899963 -0.000035239916 -717.709401031731 -0.000007131769 -717.709393055263 0.000007976468 -717.709392881879 0.000000173384 -717.709393264711 -0.000000382832 -717.709393280071 -0.000000015360 -717.709393299527 -0.000000019456 -717.709393299762 -0.000000000235 -717.709393299790 -0.000000000028 -717.709393299814 -0.000000000025 -717.709393300 16 7.147000263534e+02 -3.493420259174e+03 1.153785666642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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. -2.30237141e+00 1.42737991e-01 7.07895415e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005280056 -0.027089569 -0.004972226 0.003009566 0.004868481 -0.001153270 0.005379320 -0.003036199 -0.000885516 0.000043374 0.012764986 -0.012615760 0.001604571 0.004625239 0.000045611 0.000214208 -0.005292234 0.001492404 -0.012955803 -0.002259470 0.003894734 0.003670716 0.009748776 0.007327930 0.006951535 0.008566011 -0.005692135 0.017305407 -0.002025782 0.002428894 0.000404043 -0.034192182 0.001886726 -0.016817652 0.029460393 -0.000756006 0.009175199 0.005517180 -0.002451873 0.009978966 -0.000992053 -0.002190195 0.002823013 -0.011580245 -0.000935752 -0.001688646 0.000497262 -0.004887235 0.005228684 0.001956464 0.001098581 0.001223687 0.006849521 0.005437312 0.000287691 0.006906527 0.000333475 -0.007388726 -0.000160533 0.007272270 -0.005691509 0.001620733 -0.002125478 -0.005060128 0.006254141 0.000472089 -0.004225444 0.002031195 0.003790524 -0.003940162 -0.003872500 -0.001601016 -0.002776353 -0.003282269 0.003759792 -0.001475499 -0.007883873 0.001026118 0.034192182 0.008248925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -717.718907308311 -717.718948288301 -0.000040979990 -717.718944957266 0.000003331035 -717.718950045220 -0.000005087954 -717.718988722713 -0.000038677493 -717.718988705957 0.000000016756 -717.718988863052 -0.000000157095 -717.718988903197 -0.000000040145 -717.718988908035 -0.000000004837 -717.718988908170 -0.000000000135 -717.718988908184 -0.000000000015 -717.718988908184 0.000000000001 -717.718988908 12 7.146300266899e+02 -3.483260606392e+03 1.148740202005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802135 -18.800477 -18.782923 -14.034129 -14.003113 -14.001727 -13.994886 -10.025725 -10.024501 -10.017703 -9.966778 -9.950495 -9.947648 -9.944108 -1.002627 -0.989016 -0.949014 -0.931579 -0.872705 -0.816936 -0.811074 -0.701324 -0.673298 -0.648110 -0.610361 -0.587729 -0.559525 -0.523553 -0.507240 -0.471998 -0.464903 -0.446488 -0.442907 -0.432322 -0.412001 -0.406924 -0.393727 -0.388076 -0.382639 -0.375533 -0.359308 -0.325579 -0.323243 -0.316641 -0.298982 -0.295381 -0.294089 -0.248968 -0.236859 -0.232824 -0.224312 -0.211679 -0.209139 -0.048229 -0.044949 0.017468 0.041627 0.055831 0.065599 0.077851 0.091979 0.097988 0.101394 0.107394 0.120820 0.123105 0.154135 0.157730 0.164918 0.172043 0.176443 0.179473 0.182554 0.191012 0.197495 0.204765 0.211784 0.221038 0.230327 0.235649 0.248161 0.259776 0.262949 0.268103 0.286456 0.292350 0.297015 0.305296 0.309594 0.314365 0.323509 0.340386 0.351483 0.367159 0.380843 0.383621 0.396792 0.408227 0.415748 0.426391 0.455826 0.495541 0.538849 0.550652 0.556782 0.588048 0.597629 0.614951 0.642641 0.650236 0.678294 0.695859 0.709788 0.715537 0.727796 0.747635 0.761732 0.766250 0.791454 0.813362 0.822264 0.824892 0.852922 0.860019 0.865291 0.871266 0.898237 0.944389 0.968703 0.975733 1.019576 1.049153 1.055180 1.062920 1.065908 1.087852 1.095767 1.101045 1.137839 1.158095 1.179487 1.259327 1.315694 1.340703 1.385413 1.434155 1.501943 1.584415 1.719676 1.731769 22.370707 22.436275 22.438596 22.470781 22.512407 22.523823 22.586981 31.467152 31.499355 31.534249 31.557551 41.443933 41.523302 41.524199 29.115943 29.115975 29.119372 22.045225 22.045290 22.045231 22.044997 15.957283 15.957280 15.957731 15.959777 15.958055 15.958413 15.958374 2.313462 2.523428 2.495434 2.073081 2.010220 2.217366 2.100616 1.682458 1.727891 1.699477 1.797982 1.631030 1.857888 1.635834 1.651463 1.622052 1.715155 1.570180 1.468730 1.287009 1.250059 1.544715 1.352891 1.282814 1.283090 1.468514 1.305139 1.422041 1.440112 1.951568 2.048120 2.238443 2.231642 2.205005 2.151449 2.080499 1.939853 1.942305 1.857052 2.134326 2.010906 1.523913 2.163984 1.968283 1.559508 2.333524 1.429866 1.512640 1.427858 1.314914 1.503340 1.339240 1.389646 2.048065 1.390391 1.897947 1.157556 1.085935 1.373248 1.986850 1.949930 1.890689 1.189088 2.011064 1.978296 1.185170 1.314464 1.296006 1.788803 1.404775 2.068984 1.378183 2.136959 2.337465 1.779754 1.913622 1.491797 1.994309 1.641841 1.413305 1.864350 1.703667 1.788993 2.899149 2.536021 2.460319 2.290994 3.732382 2.775257 3.384600 2.318707 2.117933 2.046862 2.413982 2.249859 2.194217 2.287871 2.305057 2.223539 2.388508 2.404912 2.629476 2.691546 2.629482 2.523673 2.558759 2.772150 2.958065 2.716479 2.922111 2.876886 2.891836 2.753336 2.907077 2.747062 2.578940 2.777158 2.539172 2.584266 2.591472 2.574849 2.622962 2.607860 2.705273 2.700272 2.775184 2.758180 2.915794 3.032908 3.661585 3.832897 4.086816 4.083942 4.732536 5.345098 5.323463 57.392642 57.400743 57.400123 57.407324 57.391979 57.390385 57.381080 80.072747 80.075874 80.070978 80.070185 105.853257 105.844143 105.845357 7.146300266899D+02 PT1462.500S Mon Mar 5 20:26:59 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N N N C C C C C C C H H H H H H H H H H H H -0.425262 -0.192973 -0.192312 -0.306006 -0.153214 -0.165899 -0.026443 -0.416255 -0.326522 0.120818 0.058341 0.038338 -0.507135 -0.506156 0.253599 0.221745 0.328032 0.237639 0.200383 0.340515 0.235053 0.235748 0.236430 0.239215 0.238807 0.233511 0.00000 -14.00173 -13.99489 -10.02572 -10.02450 -10.01770 -9.96678 -9.95049 -9.94765 -9.94411 -1.00263 -0.98902 -0.94901 -0.93158 -0.87270 -0.81694 -0.81107 -0.70132 -0.67330 -0.64811 -0.61036 -0.58773 -0.55952 -0.52355 -0.50724 -0.47200 -0.46490 -0.44649 -0.44291 -0.43232 -0.41200 -0.40692 -0.39373 -0.38808 -0.38264 -0.37553 -0.35931 -0.32558 -0.32324 -0.31664 -0.29898 -0.29538 -0.29409 -0.24897 -0.23686 -0.23282 -0.22431 -0.21168 -0.20914 -0.04823 -0.04495 0.01747 0.04163 0.05583 0.06560 0.07785 0.09198 0.09799 0.10139 0.10739 0.12082 0.12311 0.15414 0.15773 0.16492 0.17204 0.17644 0.17947 0.18255 0.19101 0.19749 0.20476 0.21178 0.22104 0.23033 0.23565 0.24816 0.25978 0.26295 0.26810 0.28646 0.29235 0.29701 0.30530 0.30959 0.31436 0.32351 0.34039 0.35148 0.36716 0.38084 0.38362 0.39679 0.40823 0.41575 0.42639 0.45583 0.49554 0.53885 0.55065 0.55678 0.58805 0.59763 0.61495 0.64264 0.65024 0.67829 0.69586 0.70979 0.71554 0.72780 0.74763 0.76173 0.76625 0.79145 0.81336 0.82226 0.82489 0.85292 0.86002 0.86529 0.87127 0.89824 0.94439 0.96870 0.97573 1.01958 1.04915 1.05518 1.06292 1.06591 1.08785 1.09577 1.10105 1.13784 1.15810 1.17949 1.25933 1.31569 1.34070 1.38541 1.43416 1.50194 1.58441 1.71968 1.73177 22.37071 22.43627 22.43860 22.47078 22.51241 22.52382 22.58698 31.46715 31.49935 31.53425 31.55755 41.44393 41.52330 41.52420 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80214 -18.80048 -18.78292 -14.03413 -14.00311 -14.00173 -13.99489 -10.02572 -10.02450 -10.01770 -9.96678 -9.95049 -9.94765 -9.94411 -1.00263 -0.98902 -0.94901 -0.93158 -0.87270 -0.81694 -0.81107 -0.70132 -0.67330 -0.64811 -0.61036 -0.58773 -0.55952 -0.52355 -0.50724 -0.47200 -0.46490 -0.44649 -0.44291 -0.43232 -0.41200 -0.40692 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-0.000001462 0.000072249 -0.000018220 -0.000023186 0.000011961 0.000010624 0.000005003 -0.000004395 0.000010519 -0.000001658 0.000013096 0.000005437 -0.000008580 0.000020684 0.000004483 0.000001776 0.000016964 0.000002219 -0.000006259 0.000004775 -0.000002796 0.000000913 188.09989999999993 AuxInfo=1/0/N:13,14,8,9,10,11,12,4,6,5,7,1,2,3/E:(1,2)(6,7)(9,10)(13,14)/CRV:5.3,6.3,7.3,9.2,10.2,11.2/rA:26OOONN2N2N2CCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4;s1s8;s4s5s6;s2s6s7;s3s5s7;s2;s3;s8;s8;s4;s9;s9;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000264888 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H12N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.09989999999993 0 1 AuxInfo=1/0/N:13,14,8,9,10,11,12,4,6,5,7,1,2,3/E:(1,2)(6,7)(9,10)(13,14)/CRV:5.3,6.3,7.3,9.2,10.2,11.2/rA:26OOONN2N2N2CCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4;s1s8;s4s5s6;s2s6s7;s3s5s7;s2;s3;s8;s8;s4;s9;s9;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5352.inp" -scrdir="/scratch/" chk=000264888-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 000264888 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 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 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| 0.000247 0.000066 0.029087 0.008347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.414302e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 902.1713375822 164 384 164 53 53 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:13,14,8,9,10,11,12,4,6,5,7,1,2,3/E:(1,2)(6,7)(9,10)(13,14)/CRV:5.3,6.3,7.3,9.2,10.2,11.2/rA:26OOONN2N2N2CCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4;s1s8;s4s5s6;s2s6s7;s3s5s7;s2;s3;s8;s8;s4;s9;s9;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.407504 0.000000 7.195451 4.598262 0.000000 2.847720 4.710813 4.688537 0.000000 4.912775 4.093519 2.354068 2.336670 0.000000 5.075339 2.355888 4.094771 2.358596 2.439208 0.000000 6.950222 2.298178 2.300247 4.118185 2.438601 2.439510 0.000000 2.486747 5.082690 6.045373 1.463900 3.725580 2.861003 5.108125 0.000000 1.476821 6.452512 7.049875 2.450222 4.716591 4.237229 6.373732 1.537085 0.000000 4.205592 3.571159 3.572915 1.365303 1.379317 1.376072 2.753028 2.507121 3.700672 0.000000 6.364185 1.374795 3.511345 3.560789 2.719358 1.365077 1.360154 4.223034 5.574353 2.300907 0.000000 6.241643 3.513851 1.373763 3.545429 1.361201 2.721716 1.364612 4.808328 5.920141 2.301965 2.272534 0.000000 7.301476 1.477649 5.917041 4.908097 4.972334 2.704868 3.651503 4.839677 6.164574 4.080390 2.434554 4.707028 0.000000 6.961244 5.917225 1.479172 4.872357 2.702072 4.971934 3.654002 6.326472 7.105002 4.080913 4.704580 2.432101 7.138951 0.000000 3.443591 4.431522 6.171379 2.095858 3.990169 2.475577 4.872765 1.103619 2.189469 2.642877 3.795699 4.849565 3.990633 6.673572 0.000000 2.811946 5.371988 6.500081 2.128431 4.235088 3.288377 5.519209 1.112035 2.183362 3.052435 4.602215 5.271514 5.034016 6.790299 1.782578 0.000000 2.451461 5.589461 4.755685 1.023434 2.480862 3.274146 4.671311 2.140084 2.599431 2.050736 4.350771 3.828731 5.896963 4.621174 2.981955 2.690908 0.000000 2.048707 6.501449 6.940181 2.721984 4.709228 4.363632 6.338012 2.182001 1.101645 3.807189 5.611849 5.864961 6.291060 6.977490 2.527189 3.100394 2.824362 0.000000 2.145965 6.979825 8.054619 3.413659 5.718810 4.910856 7.195694 2.183558 1.108755 4.597856 6.262569 6.869641 6.467827 8.177549 2.549327 2.500501 3.660500 1.801408 0.000000 0.990941 7.747400 7.662950 3.290336 5.380736 5.442203 7.373313 2.775518 2.032822 4.637165 6.746186 6.697099 7.573156 7.435684 3.781205 2.696504 2.946045 2.877730 2.365732 0.000000 6.854931 2.133363 6.174147 4.658252 5.004254 2.691394 4.012433 4.450485 5.603892 3.996070 2.750907 4.915468 1.103289 7.302247 3.471294 4.823539 5.656016 5.603456 5.858215 7.217036 0.000000 8.378265 2.044739 6.642869 6.006703 5.952710 3.775444 4.342658 5.908486 7.209106 5.145110 3.296769 5.533395 1.099365 7.951780 5.025528 6.060924 6.992596 7.319737 7.449165 8.634336 1.815941 0.000000 6.899104 2.133870 6.167810 4.638413 4.990285 2.671613 4.006806 4.420285 5.821069 3.978145 2.742461 4.906474 1.103125 7.294363 3.666106 4.385949 5.631141 6.137223 6.054242 7.036414 1.797861 1.816724 0.000000 6.463538 6.164472 2.133889 4.600070 2.671118 4.988518 4.007094 6.045316 6.626599 3.978812 4.901679 2.738670 7.290785 1.102905 6.408811 6.650525 4.254116 6.363420 7.721890 7.049174 7.287136 8.157551 7.495451 0.000000 6.545517 6.171873 2.133658 4.613338 2.681301 4.997979 4.011710 6.052640 6.842301 3.990027 4.909795 2.744486 7.299916 1.102984 6.541442 6.369699 4.259821 6.867883 7.901006 6.899319 7.516645 8.163426 7.288415 1.796343 0.000000 8.017133 6.644221 2.046056 5.971158 3.772688 5.953121 4.346104 7.423933 8.193129 5.145847 5.531640 3.295144 7.952556 1.099278 7.749967 7.876935 5.706473 8.037039 9.270030 8.488636 8.166196 8.688756 8.161812 1.817536 1.817304 0.000000 C7H12N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:13,14,8,9,10,11,12,4,6,5,7,1,2,3/E:(1,2)(6,7)(9,10)(13,14)/CRV:5.3,6.3,7.3,9.2,10.2,11.2/rA:26OOONN2N2N2CCC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4;s1s8;s4s5s6;s2s6s7;s3s5s7;s2;s3;s8;s8;s4;s9;s9;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7468588 0.4429328 0.2819785 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= 5886 NPrTT= 30220 LenC2= 5323 LenP2D= 17751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.02D-03 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -717.470306913060 -717.560964521555 -0.090657608495 -717.709380459821 -0.148415938266 -717.710926469950 -0.001546010129 -717.717630136325 -0.006703666375 -717.718897265233 -0.001267128908 -717.718949963092 -0.000052697859 -717.718954409676 -0.000004446583 -717.718968865474 -0.000014455798 -717.718968608024 0.000000257450 -717.718969084595 -0.000000476571 -717.718969102938 -0.000000018343 -717.718969111865 -0.000000008928 -717.718969112083 -0.000000000217 -717.718969112161 -0.000000000078 -717.718969112182 -0.000000000021 -717.718969112 16 7.146301164225e+02 -3.483260694484e+03 1.148740271368e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790972. 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.26D-15 1.23D-09 XBig12= 2.56D+02 1.04D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 1.34D+02 2.54D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 7.20D-01 1.28D-01. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 5.13D-04 2.88D-03. 52 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 1.13D-07 4.01D-05. 9 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 8.73D-12 3.29D-07. 1 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 8.49D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.806 5.733 147.760 -4.451 0.518 69.518 263.503 0.579 252.903 -11.998 1.243 108.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT957.500S Mon Mar 5 20:32:11 2018 -18.80214 -18.80048 -18.78291 -14.03413 -14.00311 -14.00172 -13.99488 -10.02572 -10.02450 -10.01770 -9.96678 -9.95050 -9.94765 -9.94411 -1.00263 -0.98902 -0.94901 -0.93158 -0.87270 -0.81694 -0.81107 -0.70132 -0.67330 -0.64811 -0.61036 -0.58773 -0.55952 -0.52355 -0.50724 -0.47200 -0.46490 -0.44649 -0.44291 -0.43232 -0.41200 -0.40692 -0.39373 -0.38808 -0.38264 -0.37553 -0.35931 -0.32558 -0.32324 -0.31664 -0.29898 -0.29538 -0.29409 -0.24896 -0.23686 -0.23282 -0.22431 -0.21168 -0.20914 -0.04823 -0.04495 0.01747 0.04163 0.05583 0.06560 0.07785 0.09198 0.09799 0.10139 0.10739 0.12082 0.12310 0.15414 0.15773 0.16492 0.17204 0.17644 0.17947 0.18256 0.19101 0.19750 0.20477 0.21178 0.22104 0.23033 0.23565 0.24816 0.25978 0.26295 0.26810 0.28646 0.29235 0.29701 0.30530 0.30960 0.31436 0.32350 0.34038 0.35148 0.36715 0.38085 0.38363 0.39679 0.40823 0.41575 0.42639 0.45584 0.49555 0.53885 0.55065 0.55678 0.58806 0.59764 0.61496 0.64265 0.65025 0.67830 0.69587 0.70979 0.71554 0.72780 0.74764 0.76173 0.76626 0.79146 0.81337 0.82226 0.82490 0.85292 0.86002 0.86529 0.87126 0.89824 0.94438 0.96871 0.97573 1.01958 1.04915 1.05518 1.06292 1.06591 1.08785 1.09577 1.10104 1.13784 1.15810 1.17949 1.25933 1.31570 1.34069 1.38540 1.43416 1.50193 1.58442 1.71968 1.73177 22.37071 22.43628 22.43860 22.47078 22.51240 22.52382 22.58698 31.46715 31.49936 31.53425 31.55755 41.44394 41.52330 41.52420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N N N C C C C C C C H H H H H H H H H H H H -0.445488 -0.209107 -0.208871 -0.321239 -0.142313 -0.157417 -0.003331 -0.362487 -0.342955 0.106711 0.053823 0.036279 -0.504571 -0.505145 0.252511 0.217443 0.344440 0.236691 0.202972 0.343632 0.231879 0.235636 0.234175 0.237318 0.235675 0.233741 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 O O O N N N N C C C C C C C -0.101857 -0.209107 -0.208871 0.023201 -0.142313 -0.157417 -0.003331 0.107467 0.096707 0.106711 0.053823 0.036279 0.197119 0.201589 0.00000 2.40907259e+00 3.00465353e-01 -4.75273454e-01 1.47806212e+02 5.73287775e+00 1.47759948e+02 -4.45100860e+00 5.18184385e-01 6.95179303e+01 -8.5312 0.0005 0.0009 0.0010 5.8956 6.7193 34.9332 73.1279 78.4936 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.7331 73.1191 78.4914 87.1299 126.0481 138.3247 142.4035 153.2249 179.9322 195.0490 210.2851 245.1730 256.5844 301.1478 347.8868 376.3836 435.2111 481.1696 524.1107 569.2138 621.4154 681.2949 695.6432 699.5196 711.0465 788.1388 840.5138 862.5487 888.2119 895.4411 969.0215 1008.1532 1033.2215 1043.9424 1078.2514 1112.4912 1113.5558 1136.4828 1150.6017 1162.4701 1175.1443 1215.0511 1251.1694 1292.9708 1322.9983 1335.2206 1360.8044 1376.6643 1384.5784 1432.0199 1448.1511 1451.2962 1451.5409 1460.2515 1461.2655 1463.1925 1471.7875 1479.2502 1500.1564 1581.8895 2945.5395 2990.2394 2999.7950 3002.3322 3066.0703 3098.7740 3100.7571 3104.0637 3142.6164 3144.4817 3539.0019 3562.1451 4.6999 5.1572 3.1043 2.8733 1.4805 1.5014 2.4588 1.9568 3.4724 4.8789 5.1245 6.1012 3.9210 2.5347 1.0907 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