Gaussian 09 GINC-KIMIK2028 CBGUSER 000210870 EM64L-G09RevD.01 20-Nov-2017 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 208.2170999999999 0 1 AuxInfo=1/0/N:12,11,13,9,7,8,10,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19SSO1O1NNC3C3C3C3C3CC3HHHHHH/rB:s1;;;;;s6;s1s7;s5s8;s3s5s7;s2s9;s6;s4s6;s5;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7894.inp" -scrdir="/scratch/" chk=000210870.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 9 11 12 12 12 13 2 8 11 10 13 9 10 14 7 12 13 8 10 9 11 15 16 17 18 19 2.1166 1.7141 1.741 1.2075 1.2103 1.4238 1.4195 1.0101 1.3905 1.4853 1.4355 1.3616 1.5364 1.4863 1.3407 1.0834 1.103 1.1029 1.1106 1.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 9 9 10 7 7 12 6 6 8 1 1 7 5 5 8 3 3 5 2 2 9 6 6 6 16 16 17 4 4 6 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 8 11 10 14 14 12 13 13 8 10 10 7 9 9 8 11 11 5 7 7 9 15 15 16 17 18 17 18 18 6 19 19 94.8985 96.5267 110.2369 124.7135 125.0496 118.0698 123.3608 118.5694 130.6898 122.1843 107.1259 136.1668 113.468 110.3652 106.2963 132.7576 120.9462 124.0868 129.9374 105.9758 114.1606 118.294 127.5453 111.1476 111.1398 109.5098 109.8239 107.5339 107.5511 118.4624 125.9705 115.5671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 1 1 10 10 14 14 9 9 14 14 12 12 13 13 7 7 7 13 13 13 7 7 12 12 6 6 10 10 6 6 8 8 1 1 7 7 5 5 8 8 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 2 8 8 11 11 9 9 9 9 10 10 10 10 7 7 7 7 12 12 12 12 12 12 13 13 13 13 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 7 9 9 15 8 11 8 11 3 7 3 7 8 10 8 10 16 17 18 16 17 18 4 19 4 19 1 9 1 9 3 5 3 5 5 11 5 11 2 15 2 15 0.0016 179.9995 -0.0032 0.0003 -179.9994 -0.0048 179.9966 -179.9809 0.0205 -179.9995 0.0042 -0.0235 179.9802 0.0093 179.9969 179.9795 -0.0329 61.3046 -61.34 179.974 -118.6671 118.6884 0.0024 -179.972 0.0403 -0.002 -179.9897 -0.0145 179.9882 179.9965 -0.0009 0.0118 -179.9922 -179.998 -0.002 -179.9946 0.0042 0.0034 -179.9977 179.9958 -0.0046 -0.0027 179.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 4851 NPrTT= 24160 LenC2= 4406 LenP2D= 14716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.12D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.00585 0.01069 0.01105 0.01145 0.01329 0.01415 0.01497 0.01704 0.02032 0.02373 0.02490 0.03930 0.06461 0.06937 0.07495 0.08246 0.11236 0.14617 0.15750 0.16002 0.16188 0.16724 0.20611 0.21653 0.22881 0.23448 0.24531 0.25018 0.25146 0.26477 0.28496 0.29761 0.29965 0.31716 0.32776 0.32974 0.33366 0.33468 0.34099 0.35787 0.36716 0.38862 0.40551 0.46804 0.47895 0.51641 0.55178 0.57173 0.73361 0.74490 RFO step: Lambda=-9.68276022D-08. 1 2 0.00092018 0.00000051 0.00000202 0.00000199 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 4.42742 3.40178 3.40923 2.38603 2.37841 2.64806 2.68379 1.92451 2.65745 2.78959 2.66900 2.62577 2.84058 2.76916 2.58930 2.06362 2.08410 2.09682 2.08121 2.08619 1.60772 1.60413 1.93813 2.21113 2.13342 2.07868 2.13318 2.07129 2.24793 2.16114 1.87355 2.34563 2.02750 1.90997 1.86054 2.30592 2.11540 2.17768 2.26312 1.84233 2.06674 2.01288 2.20288 1.93004 1.94087 1.87343 1.90390 1.92079 1.89438 2.14196 2.16432 1.97682 -0.04628 -3.08452 0.07348 0.01568 3.11974 0.01854 -3.06666 3.12642 0.04122 3.12283 -0.00820 0.01319 -3.11784 0.43770 -2.66314 -2.69420 0.48814 1.01096 -1.10707 3.10647 -2.13997 2.02518 -0.04447 -3.13745 -0.00980 0.01380 3.14144 0.06842 -3.08879 -3.10863 0.01734 -0.02800 3.10232 -3.13633 -0.00601 3.10679 -0.08371 -0.02237 3.07032 3.11393 0.01440 0.03553 -3.06400 0.00002 0.00001 -0.00003 0.00000 0.00010 -0.00005 0.00002 0.00002 0.00004 -0.00003 0.00004 0.00000 -0.00003 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00006 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00018 0.00003 0.00008 0.00000 0.00003 -0.00009 -0.00012 0.00000 0.00002 0.00008 -0.00008 0.00001 0.00003 -0.00005 -0.00007 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00006 0.00001 0.00013 -0.00016 0.00007 -0.00001 -0.00006 0.00001 0.00006 -0.00008 -0.00002 -0.00001 0.00003 0.00000 -0.00005 0.00009 0.00000 -0.00004 0.00004 -0.00009 -0.00018 0.00029 -0.00008 0.00002 0.00000 0.00012 0.00000 -0.00006 0.00007 -0.00015 0.00008 0.00042 -0.00049 -0.00049 -0.00033 0.00018 0.00062 -0.00004 0.00015 -0.00051 -0.00080 -0.00079 -0.00037 -0.00035 -0.00004 0.00055 0.00028 0.00088 -0.00019 -0.00030 -0.00024 -0.00050 -0.00061 -0.00055 -0.00039 -0.00027 -0.00007 0.00005 0.00022 0.00022 -0.00030 -0.00030 0.00018 0.00017 0.00067 0.00066 -0.00018 0.00039 -0.00018 0.00039 0.00080 0.00024 0.00005 -0.00050 0.00030 -0.00007 -0.00014 0.00000 0.00003 0.00001 0.00018 0.00002 0.00004 -0.00019 0.00010 -0.00005 -0.00006 -0.00005 0.00010 0.00003 0.00004 0.00004 0.00002 -0.00003 -0.00003 -0.00004 0.00003 -0.00017 0.00015 0.00009 -0.00019 0.00010 0.00018 -0.00022 0.00006 -0.00009 0.00004 0.00005 -0.00005 0.00005 -0.00001 0.00006 0.00003 -0.00009 0.00005 0.00007 -0.00012 0.00009 0.00003 0.00008 -0.00024 -0.00003 0.00008 0.00005 0.00008 -0.00013 0.00007 0.00018 -0.00010 -0.00004 0.00005 0.00036 0.00046 0.00054 0.00064 -0.00087 -0.00053 -0.00104 -0.00070 0.00077 0.00026 0.00052 0.00000 0.00033 0.00056 0.00040 0.00058 0.00080 0.00064 0.00038 0.00056 0.00012 0.00030 -0.00100 -0.00074 -0.00056 -0.00029 0.00129 0.00092 0.00087 0.00050 0.00019 0.00011 -0.00002 -0.00011 -0.00015 -0.00024 -0.00003 -0.00013 0.00011 -0.00004 -0.00006 -0.00001 0.00006 -0.00008 0.00006 0.00003 0.00006 -0.00010 0.00002 -0.00004 -0.00002 -0.00010 0.00004 0.00002 0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00016 -0.00020 0.00004 0.00019 -0.00016 -0.00003 -0.00010 0.00003 0.00008 -0.00005 0.00000 0.00007 0.00006 -0.00001 -0.00005 -0.00005 -0.00010 0.00017 0.00001 0.00006 0.00007 -0.00013 -0.00003 0.00002 0.00013 -0.00007 -0.00005 0.00049 -0.00032 -0.00060 -0.00037 0.00022 0.00098 0.00041 0.00070 0.00013 -0.00168 -0.00132 -0.00141 -0.00105 0.00073 0.00081 0.00080 0.00088 0.00014 0.00026 0.00016 0.00008 0.00019 0.00009 -0.00001 0.00029 0.00006 0.00036 -0.00079 -0.00052 -0.00086 -0.00059 0.00147 0.00109 0.00154 0.00116 0.00001 0.00050 -0.00020 0.00028 0.00065 -0.00001 0.00002 -0.00064 4.42754 3.40174 3.40917 2.38602 2.37847 2.64798 2.68385 1.92454 2.65751 2.78949 2.66901 2.62573 2.84056 2.76905 2.58934 2.06364 2.08411 2.09683 2.08124 2.08616 1.60770 1.60414 1.93816 2.21109 2.13342 2.07884 2.13298 2.07132 2.24812 2.16098 1.87352 2.34552 2.02752 1.91005 1.86049 2.30592 2.11547 2.17774 2.26310 1.84228 2.06669 2.01277 2.20305 1.93005 1.94093 1.87351 1.90377 1.92075 1.89440 2.14208 2.16425 1.97676 -0.04579 -3.08483 0.07289 0.01531 3.11996 0.01952 -3.06625 3.12712 0.04136 3.12115 -0.00952 0.01178 -3.11889 0.43843 -2.66233 -2.69340 0.48902 1.01111 -1.10681 3.10662 -2.13990 2.02537 -0.04438 -3.13746 -0.00952 0.01385 -3.14139 0.06764 -3.08930 -3.10949 0.01675 -0.02653 3.10341 -3.13479 -0.00485 3.10680 -0.08321 -0.02258 3.07060 3.11458 0.01439 0.03555 -3.06464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000021 0.004506 0.000920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.292644e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 5 5 5 6 6 6 7 7 8 9 11 12 12 12 13 2 8 11 10 13 9 10 14 7 12 13 8 10 9 11 15 16 17 18 19 2.3429 1.8001 1.8041 1.2626 1.2586 1.4013 1.4202 1.0184 1.4063 1.4762 1.4124 1.3895 1.5032 1.4654 1.3702 1.092 1.1029 1.1096 1.1013 1.104 -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 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 2 1 9 9 10 7 7 12 6 6 8 1 1 7 5 5 8 3 3 5 2 2 9 6 6 6 16 16 17 4 4 6 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 8 11 10 14 14 12 13 13 8 10 10 7 9 9 8 11 11 5 7 7 9 15 15 16 17 18 17 18 18 6 19 19 92.1154 91.9099 111.0465 126.6885 122.2362 119.0994 122.2223 118.676 128.7968 123.8244 107.3465 134.3946 116.167 109.4331 106.601 132.1197 121.2036 124.7719 129.6669 105.5578 118.4153 115.3294 126.2155 110.583 111.2039 107.3397 109.0855 110.053 108.5398 122.725 124.0067 113.2632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 2 2 1 1 10 10 14 14 9 9 14 14 12 12 13 13 7 7 7 13 13 13 7 7 12 12 6 6 10 10 6 6 8 8 1 1 7 7 5 5 8 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 2 8 8 11 11 9 9 9 9 10 10 10 10 7 7 7 7 12 12 12 12 12 12 13 13 13 13 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 9 9 15 8 11 8 11 3 7 3 7 8 10 8 10 16 17 18 16 17 18 4 19 4 19 1 9 1 9 3 5 3 5 5 11 5 11 2 15 2 -2.6519 -176.7298 4.2104 0.8984 178.7477 1.0622 -175.7066 179.1309 2.362 178.9249 -0.4698 0.7558 -178.6388 25.0785 -152.5869 -154.3664 27.9682 57.9239 -63.4304 177.9874 -122.6114 116.0343 -2.5479 -179.7624 -0.5617 0.7904 -180.0088 3.9203 -176.9745 -178.1115 0.9937 -1.6045 177.7496 -179.6984 -0.3443 178.0057 -4.796 -1.282 175.9163 178.4152 0.8248 2.0359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.2170999999999 AuxInfo=1/0/N:12,11,13,9,7,8,10,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19SSO1O1NNC3C3C3C3C3CC3HHHHHH/rB:s1;;;;;s6;s1s7;s5s8;s3s5s7;s2s9;s6;s4s6;s5;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.116564 0.000000 5.204909 6.008077 0.000000 5.675430 7.515485 4.065470 0.000000 3.903021 4.007129 2.322572 5.570526 0.000000 3.507118 5.249743 3.062468 2.276316 3.684580 0.000000 2.856409 4.194133 2.490045 3.558643 2.361371 1.390492 0.000000 1.714061 2.835036 3.509607 4.774041 2.328904 2.501228 1.361600 0.000000 2.678840 2.596033 3.486836 5.892007 1.423769 3.708069 2.339138 1.486297 0.000000 4.044296 4.809153 1.207478 4.209103 1.419529 2.563155 1.536387 2.333770 2.332461 0.000000 2.889392 1.740989 4.771476 7.146499 2.533100 4.908618 3.592717 2.460918 1.340738 3.653219 0.000000 3.219751 5.270677 4.535925 2.733234 4.810901 1.485288 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2.735836 3.533652 5.944672 1.401295 3.707171 2.330859 1.465374 0.000000 4.122371 4.965401 1.262632 4.295386 1.420199 2.567188 1.503172 2.331459 2.325939 0.000000 3.004266 1.804089 4.839646 7.226116 2.533094 4.938031 3.620874 2.470876 1.370200 3.672465 0.000000 3.323048 5.504274 4.488685 2.811132 4.759812 1.476187 2.485123 3.045466 4.438085 3.853547 5.450605 0.000000 4.868168 6.730070 3.035127 1.258599 4.394216 1.412372 2.467881 3.756888 4.755170 3.054173 6.067662 2.484924 0.000000 4.900856 4.687127 2.689299 6.431577 1.018407 4.611195 3.306655 3.290833 2.169343 2.144086 2.935764 5.740122 5.184519 0.000000 4.074086 2.476481 5.334509 8.144118 2.959487 5.892752 4.527343 3.499627 2.199556 4.292817 1.092023 6.484563 6.949005 2.991282 0.000000 3.371838 5.352558 4.704687 3.592379 4.799341 2.130758 2.778445 3.150937 4.423440 4.030373 5.334054 1.102858 3.231159 5.742644 6.325430 0.000000 2.692392 5.014904 5.133652 3.540452 5.013673 2.143637 2.829086 2.959716 4.424507 4.320646 5.260620 1.109589 3.203141 6.029253 6.341929 1.802150 0.000000 4.349792 6.582233 5.032490 2.282273 5.677776 2.088331 3.374721 4.103386 5.480233 4.618090 6.535212 1.101329 2.489774 6.629226 7.563791 1.806148 1.794778 0.000000 5.312919 6.909463 2.303904 2.087345 4.001604 2.108354 2.604154 3.937237 4.639905 2.637105 5.993863 3.445284 1.103962 4.645464 6.762922 4.107507 4.091836 3.582502 0.000000 1.1480458 0.4226974 0.3140264 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= 151 151 152 152 152 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4851 NPrTT= 24160 LenC2= 4396 LenP2D= 14600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.20D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 151 151 151 151 151 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1325.20541918171 -1325.09434639938 0.111072782332 -1324.97231069794 0.122035701440 -1323.27921951086 1.693091187075 -1325.46489983305 -2.185680322183 -1325.41050758167 0.054392251374 -1325.50277436900 -0.092266787327 -1325.56147009719 -0.058695728187 -1325.56267916330 -0.001209066111 -1325.56391615624 -0.001236992948 -1325.56415561488 -0.000239458636 -1325.56419984254 -0.000044227660 -1325.56420989324 -0.000010050696 -1325.56421085189 -0.000000958649 -1325.56427499157 -0.000064139681 -1325.56427514815 -0.000000156584 -1325.56427471945 0.000000428698 -1325.56427523793 -0.000000518482 -1325.56427525153 -0.000000013592 -1325.56427525231 -0.000000000779 -1325.56427525243 -0.000000000121 -1325.56427525245 -0.000000000020 -1325.56427525243 0.000000000019 -1325.56427525 23 1.321993368792e+03 -5.086483184229e+03 1.459929696992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 939524096 MDV= 860533080 LenX= 860533080 LenY= 860507675 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.31757396e+00 1.01328929e-01 -9.31060250e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.033216233 0.055832250 -0.020321946 -0.070634760 0.018895037 -0.008767630 0.056073384 -0.054038497 0.021722037 0.071154419 0.026373073 -0.008271863 -0.011114175 0.028835384 -0.011137247 0.005935315 -0.000003448 0.000193690 0.006751630 -0.028304856 0.010773829 -0.010331483 -0.037681288 0.013957733 0.044534460 -0.025404674 0.010669478 -0.050710112 0.055235894 -0.022037333 -0.008681750 -0.013633680 0.004928306 0.008329753 0.002073482 -0.000575178 -0.060239007 -0.013869279 0.003783326 0.000381834 -0.007533315 0.002863783 -0.003850029 -0.001412142 0.000446413 -0.001373537 -0.000440734 0.001472818 -0.001313666 -0.001316043 -0.000845817 -0.004829347 -0.005814363 0.002059481 -0.003299162 0.002207200 -0.000913881 0.071154419 0.026302090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1325.59393454382 -1325.59399467396 -0.000060130131 -1325.59398960975 0.000005064203 -1325.59399538689 -0.000005777135 -1325.59406109356 -0.000065706672 -1325.59405949124 0.000001602318 -1325.59406134321 -0.000001851970 -1325.59406119044 0.000000152774 -1325.59406141800 -0.000000227566 -1325.59406142204 -0.000000004034 -1325.59406142230 -0.000000000261 -1325.59406142238 -0.000000000078 -1325.59406142238 -0.000000000005 -1325.59406142 13 1.321061981021e+03 -5.043578246890e+03 1.438993024112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 939524096 MDV= 860533080 LenX= 860533080 LenY= 860507675 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.161214 -88.159078 -18.765432 -18.751812 -14.068041 -14.066584 -10.031744 -10.001138 -9.998071 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0.783085 0.792972 0.805374 0.822997 0.846189 0.868268 0.899269 0.920714 0.942035 0.960382 0.993527 1.019586 1.062481 1.094245 1.103466 1.165350 1.180037 1.201384 1.234071 1.376938 1.468963 1.627930 1.695448 5.033547 5.062563 5.066386 5.078119 5.107924 5.173641 7.287493 7.438201 22.265308 22.422522 22.454948 22.514763 22.539315 22.627480 22.718543 31.462764 31.500332 41.522851 41.547775 191.512732 191.698603 121.096176 121.096373 29.117196 29.117788 22.045382 22.044527 15.957079 15.957006 15.955479 15.955028 15.952768 15.954945 15.956988 18.395844 18.395520 17.455863 17.455843 17.461567 17.461654 17.477858 17.477360 2.353035 2.484807 2.091000 2.145889 1.927083 1.847620 2.093325 2.034969 1.751918 1.658713 2.145613 1.815463 1.546581 1.387357 1.477485 1.232209 1.608040 1.369002 1.517642 1.698525 2.161712 1.376632 2.035564 2.149633 1.554343 1.559410 1.965962 1.532736 1.787880 1.851543 2.337393 1.882181 2.378390 1.983092 2.509583 1.879654 2.132964 2.181449 2.040381 2.525103 1.993125 1.477261 1.589750 1.475868 1.337935 1.456518 1.570931 1.367866 1.611183 2.074228 1.250046 1.819384 1.318910 1.801513 1.721562 1.356342 1.694723 1.466345 1.801351 1.637874 1.760492 2.158576 1.510120 2.048409 2.526184 1.432856 1.853146 1.718014 2.287164 1.859777 2.100300 2.674233 2.218568 2.293557 1.745597 2.271504 3.052553 2.916779 2.928407 2.585286 2.371318 2.579227 2.430004 2.633362 2.452208 2.723497 2.342927 2.417569 2.642840 2.911718 2.709360 2.688465 2.543347 2.563181 2.719745 2.882923 2.853935 2.837747 2.808472 2.800412 2.837974 2.823149 2.913207 2.870263 2.845110 2.591774 2.598451 2.791635 2.767061 3.178500 2.878506 2.716070 3.914994 4.130884 5.085057 5.218042 13.827810 13.831135 13.856861 13.880841 13.856370 13.880712 29.678533 29.791825 57.404903 57.397333 57.406724 57.392380 57.393933 57.402481 57.395155 80.074308 80.072522 105.846575 105.842593 495.119903 495.327022 1.321061981021D+03 PT5193.500S 2017-11-20T13:08:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.16121 -88.15908 -18.76543 -18.75181 -14.06804 -14.06658 -10.03174 -10.00114 -9.99807 -9.98109 -9.97873 -9.97465 -9.94338 -7.75999 -7.75795 -5.78412 -5.78206 -5.77920 -5.77699 -5.76816 -5.76641 -0.98010 -0.96134 -0.91433 -0.88610 -0.81204 -0.75604 -0.70778 -0.68822 -0.66362 -0.60976 -0.57090 -0.54742 -0.52648 -0.50838 -0.47910 -0.44173 -0.43861 -0.41803 -0.41083 -0.39972 -0.38966 -0.37527 -0.36423 -0.35941 -0.35530 -0.34816 -0.33730 -0.30869 -0.29446 -0.26370 -0.24287 -0.22575 -0.21367 -0.19269 -0.16330 -0.11342 -0.04383 -0.03555 -0.00093 0.00647 0.02335 0.05130 0.07326 0.08250 0.09277 0.11707 0.13592 0.15655 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1S|2S|19 H 1S|2S 0.74117 1.22713 0.98060 1.00507 1.10515 0.94530 1.78539 1.79978 1.80603 0.21375 0.21061 0.20991 0.51095 0.71626 0.79381 0.44157 0.62885 0.78749 0.74117 1.22715 0.98001 1.00642 1.11084 0.90764 1.78900 1.79583 1.80655 0.21307 0.21130 0.20985 0.55935 0.66453 0.80023 0.54006 0.50563 0.79562 1.13253 0.85914 0.97543 0.86481 1.17750 1.12996 1.06333 0.33867 0.33786 0.35585 1.13255 0.85917 0.97685 0.85649 1.08736 1.27561 1.00550 0.26385 0.41128 0.37750 1.15912 0.83115 0.82392 0.73117 0.96447 1.03284 1.13023 0.14502 0.24664 0.38646 1.15919 0.83102 0.82413 0.71421 0.96527 0.96470 1.15405 0.06939 0.06823 0.41975 1.17424 0.81413 0.75010 0.32247 0.85213 0.88463 0.87318 -0.14447 0.00510 0.11402 1.17429 0.81392 0.72425 0.80285 0.92324 0.84514 0.84952 0.04629 0.06664 0.19556 1.17434 0.81413 0.76723 0.18127 0.92224 0.83338 0.83843 -0.23994 -0.02561 0.10959 1.17452 0.81405 0.79030 0.18926 0.82689 0.86619 0.80068 0.13649 0.16129 0.16235 1.17431 0.81422 0.73335 0.76104 0.94025 0.83684 0.84468 0.15421 0.14968 0.25226 1.17423 0.81437 0.73349 0.71974 0.99425 0.75170 0.94920 0.22441 0.07916 0.19751 1.17457 0.81420 0.79774 0.40771 0.82560 0.95595 0.71776 0.06562 0.15752 0.16286 0.48498 0.17643 0.50191 0.20442 0.50953 0.23911 0.50865 0.26283 0.50096 0.21420 0.50648 0.25246 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O N N C C C C C C C H H H H H H 0.091181 0.135744 -0.235089 -0.246167 -0.451022 -0.169934 0.354460 -0.441689 0.624933 0.077974 -0.660838 -0.638056 -0.079534 0.338587 0.293672 0.251362 0.228514 0.284842 0.241061 0.00000 -2.55356346e+00 2.66800465e-01 -3.63239470e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4905 0.6781 -0.0923 6.5265 -100.2605 -86.1999 -92.8335 10.1865 -3.3786 -0.2378 -7.1625 6.8980 0.2645 10.1865 -3.3786 -0.2378 -32.3476 -40.3713 103.5118 23.9858 -36.1071 49.5226 35.4086 -10.8446 26.5448 15.2143 -3242.1088 -968.5647 -486.4355 182.9923 -150.7388 203.7661 238.6569 -202.0426 247.9920 -615.5119 -594.2578 -237.6659 65.0546 -88.2610 55.9045 0 -1325.5940614 9.644E-9 3.122E-5 -5.3251424,5.1285066,0.1966358,7.5733794,-2.5118745,-0.1767905 C01 [X(C7H6N2O2S2)] -2.5535635 0.2668005 -0.0363239 @ 0.000014862 0.000014516 0.000007121 -0.000016172 -0.000045182 0.000007476 0.000000848 0.000022218 0.000036551 0.000097252 0.000019749 -0.000019173 -0.000022408 0.000060360 -0.000043256 -0.000012405 0.000052397 -0.000028898 -0.000039278 0.000002822 -0.000002163 -0.000022271 -0.000087271 0.000023205 0.000058595 0.000015497 0.000019175 0.000042583 0.000006672 -0.000016849 -0.000023199 0.000024595 0.000023074 0.000012890 -0.000057298 -0.000004753 -0.000058947 -0.000034972 0.000041304 -0.000003438 -0.000034049 -0.000019459 -0.000016783 -0.000005395 -0.000009743 -0.000007596 0.000011290 -0.000004528 -0.000011850 0.000009011 0.000007505 0.000006514 0.000013484 -0.000002910 0.000000803 0.000011556 -0.000013677 208.2170999999999 AuxInfo=1/0/N:12,11,13,9,7,8,10,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19SSO1O1NNC3C3C3C3C3CC3HHHHHH/rB:s1;;;;;s6;s1s7;s5s8;s3s5s7;s2s9;s6;s4s6;s5;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000210870 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H6N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.2170999999999 0 1 AuxInfo=1/0/N:12,11,13,9,7,8,10,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19SSO1O1NNC3C3C3C3C3CC3HHHHHH/rB:s1;;;;;s6;s1s7;s5s8;s3s5s7;s2s9;s6;s4s6;s5;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3844.inp" -scrdir="/scratch/" chk=000210870-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 000210870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000041 0.004600 0.001626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.810057e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 957.9292206019 158 360 158 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.2170999999999 AuxInfo=1/0/N:12,11,13,9,7,8,10,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19SSO1O1NNC3C3C3C3C3CC3HHHHHH/rB:s1;;;;;s6;s1s7;s5s8;s3s5s7;s2s9;s6;s4s6;s5;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.342891 0.000000 5.332207 6.215366 0.000000 5.698490 7.737440 4.171737 0.000000 3.977895 4.115195 2.378352 5.642213 0.000000 3.536037 5.439180 3.098306 2.345387 3.680105 0.000000 2.944660 4.391037 2.505351 3.624385 2.328443 1.406262 0.000000 1.800144 3.006830 3.563547 4.834977 2.298759 2.521285 1.389499 0.000000 2.777480 2.735835 3.533652 5.944672 1.401295 3.707170 2.330859 1.465374 0.000000 4.122370 4.965400 1.262632 4.295386 1.420199 2.567188 1.503172 2.331458 2.325939 0.000000 3.004266 1.804089 4.839646 7.226116 2.533093 4.938031 3.620873 2.470876 1.370199 3.672464 0.000000 3.323048 5.504273 4.488684 2.811132 4.759812 1.476187 2.485123 3.045467 4.438085 3.853547 5.450605 0.000000 4.868168 6.730070 3.035127 1.258599 4.394216 1.412372 2.467881 3.756888 4.755170 3.054173 6.067662 2.484924 0.000000 4.900856 4.687127 2.689299 6.431577 1.018407 4.611195 3.306655 3.290833 2.169344 2.144087 2.935764 5.740123 5.184520 0.000000 4.074085 2.476482 5.334509 8.144117 2.959487 5.892752 4.527342 3.499626 2.199555 4.292817 1.092022 6.484562 6.949005 2.991282 0.000000 3.371838 5.352557 4.704686 3.592379 4.799341 2.130758 2.778445 3.150937 4.423439 4.030372 5.334054 1.102858 3.231159 5.742644 6.325429 0.000000 2.692393 5.014904 5.133652 3.540452 5.013673 2.143636 2.829085 2.959716 4.424506 4.320645 5.260620 1.109589 3.203141 6.029253 6.341928 1.802150 0.000000 4.349792 6.582232 5.032489 2.282273 5.677776 2.088331 3.374720 4.103386 5.480233 4.618089 6.535212 1.101328 2.489773 6.629226 7.563790 1.806149 1.794778 0.000000 5.312919 6.909463 2.303904 2.087344 4.001604 2.108354 2.604154 3.937237 4.639905 2.637105 5.993863 3.445284 1.103962 4.645464 6.762921 4.107506 4.091835 3.582501 0.000000 C7H6N2O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.2170999999999 AuxInfo=1/0/N:12,11,13,9,7,8,10,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:19SSO1O1NNC3C3C3C3C3CC3HHHHHH/rB:s1;;;;;s6;s1s7;s5s8;s3s5s7;s2s9;s6;s4s6;s5;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.1480460 0.4226974 0.3140265 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= 4851 NPrTT= 24160 LenC2= 4396 LenP2D= 14600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.20D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 151 151 151 151 151 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1325.23451042660 -1325.09427785019 0.140232576410 -1324.94905573830 0.145222111897 -1323.35422710624 1.594828632061 -1325.52298127468 -2.168754168449 -1325.45854324395 0.064438030733 -1325.49007260094 -0.031529356986 -1325.59220929453 -0.102136693598 -1325.59304996297 -0.000840668435 -1325.59376009651 -0.000710133542 -1325.59383744774 -0.000077351226 -1325.59388293224 -0.000045484502 -1325.59389120307 -0.000008270833 -1325.59389262968 -0.000001426610 -1325.59402252954 -0.000129899860 -1325.59402256302 -0.000000033481 -1325.59402138345 0.000001179576 -1325.59402276124 -0.000001377789 -1325.59402280764 -0.000000046406 -1325.59402280997 -0.000000002327 -1325.59402281013 -0.000000000165 -1325.59402281018 -0.000000000041 -1325.59402281019 -0.000000000010 -1325.59402281 23 1.321062053350e+03 -5.043578427689e+03 1.438993130928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001033. IVT= 95632 IEndB= 95632 NGot= 939524096 MDV= 860532824 LenX= 860532824 LenY= 860507419 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= 12561 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80911332. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.44D-15 1.67D-09 XBig12= 2.52D+03 3.68D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.44D-15 1.67D-09 XBig12= 7.83D+02 7.47D+00. 57 vectors produced by pass 2 Test12= 9.44D-15 1.67D-09 XBig12= 3.84D+00 2.95D-01. 57 vectors produced by pass 3 Test12= 9.44D-15 1.67D-09 XBig12= 1.07D-02 1.36D-02. 52 vectors produced by pass 4 Test12= 9.44D-15 1.67D-09 XBig12= 3.58D-06 1.73D-04. 15 vectors produced by pass 5 Test12= 9.44D-15 1.67D-09 XBig12= 5.52D-10 2.67D-06. 2 vectors produced by pass 6 Test12= 9.44D-15 1.67D-09 XBig12= 2.40D-13 9.71D-08. 1 vectors produced by pass 7 Test12= 9.44D-15 1.67D-09 XBig12= 2.28D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 298 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.015 -9.598 134.763 0.547 0.788 54.611 893.360 -108.524 308.842 -5.382 10.406 82.762 (Enter /mnt/data/applications/G09/g09/l716.exe) PT751.200S 2017-11-20T13:12:05.000+01:00 -88.16121 -88.15908 -18.76543 -18.75181 -14.06804 -14.06660 -10.03175 -10.00113 -9.99807 -9.98109 -9.97872 -9.97465 -9.94338 -7.75998 -7.75795 -5.78412 -5.78206 -5.77920 -5.77699 -5.76816 -5.76641 -0.98010 -0.96134 -0.91434 -0.88610 -0.81203 -0.75604 -0.70777 -0.68822 -0.66362 -0.60976 -0.57090 -0.54742 -0.52647 -0.50838 -0.47910 -0.44173 -0.43861 -0.41803 -0.41083 -0.39972 -0.38966 -0.37527 -0.36423 -0.35941 -0.35529 -0.34816 -0.33729 -0.30869 -0.29445 -0.26370 -0.24287 -0.22575 -0.21367 -0.19269 -0.16330 -0.11341 -0.04383 -0.03554 -0.00093 0.00648 0.02334 0.05130 0.07326 0.08250 0.09276 0.11708 0.13592 0.15655 0.16530 0.16658 0.17951 0.18297 0.19441 0.19704 0.22413 0.23118 0.24378 0.25046 0.26565 0.28283 0.29331 0.31647 0.32361 0.32617 0.33916 0.34776 0.35171 0.36859 0.37939 0.39368 0.40307 0.41847 0.42324 0.43950 0.44037 0.45745 0.47023 0.49813 0.50153 0.51964 0.54226 0.55970 0.56641 0.58215 0.59152 0.62590 0.64912 0.65796 0.67117 0.70745 0.73091 0.75012 0.75806 0.78307 0.79294 0.80536 0.82300 0.84617 0.86825 0.89926 0.92072 0.94204 0.96039 0.99352 1.01958 1.06248 1.09424 1.10347 1.16535 1.18001 1.20136 1.23406 1.37695 1.46896 1.62794 1.69541 5.03355 5.06256 5.06639 5.07815 5.10796 5.17366 7.28750 7.43821 22.26531 22.42252 22.45495 22.51476 22.53931 22.62748 22.71855 31.46275 31.50033 41.52285 41.54778 191.51273 191.69861 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O N N C C C C C C C H H H H H H 0.091130 0.135730 -0.235056 -0.246190 -0.451043 -0.169932 0.354437 -0.441476 0.624820 0.077911 -0.660917 -0.637991 -0.079471 0.338607 0.293689 0.251343 0.228521 0.284821 0.241067 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O N N C C C C C C C 0.091130 0.135730 -0.235056 -0.246190 -0.112435 -0.169932 0.354437 -0.441476 0.624820 0.077911 -0.367228 0.126694 0.161596 0.00000 2.54538023e+00 2.54290026e-01 2.22914061e-01 2.57015432e+02 -9.59825757e+00 1.34763318e+02 5.47257568e-01 7.87701009e-01 5.46109392e+01 -6.7912 -4.5946 -0.0013 0.0011 0.0019 3.5274 45.2140 75.5546 112.4149 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 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 45.1975 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