Gaussian 09 GINC-KIMIK2070 CBGUSER 000217069 EM64L-G09RevD.01 21-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 275.2445609999999 0 1 AuxInfo=1/0/N:15,13,14,10,11,12,8,9,7,5,6,4,3,1,2/E:(2,3)(10,11)/CRV:5.3,6.3,7.2,8.2,12.4,13.1/rA:26SSS1P4OOON2N2CC3C3CCCHHHHHHHHHHH/rB:;;s1s3;s4;s4;;;s8;s1;s2s8s10;s2s7s9;s5;s6;s7;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28297.inp" -scrdir="/scratch/" chk=000217069.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 000217069 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 32 32 32 31 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 2 2 0 0 0 0 0 0 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 4 4 5 6 7 7 8 8 9 10 10 10 13 13 13 14 14 14 15 15 15 4 10 11 12 4 5 6 13 14 12 15 9 11 12 11 16 17 18 19 20 21 22 23 24 25 26 2.0747 1.8477 1.7932 1.7717 1.9026 1.6595 1.6624 1.4451 1.4449 1.3298 1.4703 1.3458 1.3249 1.3445 1.4642 1.1185 1.1137 1.1012 1.0986 1.095 1.0986 1.1008 1.0954 1.0949 1.0957 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 11 1 1 1 3 3 5 4 4 12 9 8 1 1 1 11 11 16 2 2 8 2 2 7 5 5 5 18 18 19 6 6 6 21 21 22 7 7 7 24 24 25 1 2 4 4 4 4 4 4 5 6 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 12 3 5 6 5 6 6 13 14 15 11 12 11 16 17 16 17 17 8 10 10 7 9 9 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 101.8021 86.4736 121.1056 98.3054 96.3956 117.6901 118.0165 101.0256 117.8263 117.461 115.9274 115.4795 113.0297 104.9499 108.9565 111.7177 111.6172 112.8034 106.8161 111.886 121.3492 126.7568 116.8138 113.1309 130.0553 101.8363 111.8092 111.1624 109.7731 110.1926 111.6468 111.9279 102.0944 110.7796 109.6685 111.8854 110.0555 109.5908 101.231 109.5826 112.4144 111.1768 112.3724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 4 12 12 11 11 1 3 6 1 3 5 4 4 4 4 4 4 15 15 12 12 12 11 9 9 8 8 1 1 16 16 17 17 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 9 9 10 10 10 10 10 10 4 4 4 10 10 10 11 11 12 12 5 5 5 6 6 6 13 13 13 14 14 14 12 12 15 15 15 9 11 11 12 12 11 11 11 11 11 11 3 5 6 11 16 17 8 10 7 9 13 13 13 14 14 14 18 19 20 21 22 23 2 9 24 25 26 12 2 10 2 7 2 8 2 8 2 8 175.6133 -54.8511 47.3209 -163.1172 77.2203 -40.5593 0.0172 179.0523 -179.9245 0.0891 -154.1873 -22.4106 107.5835 167.0424 36.6138 -93.174 175.3451 58.206 -67.3123 -56.3179 -173.5324 69.311 -179.058 0.9257 -61.2894 179.8091 60.9592 0.1945 -0.122 -179.0935 -0.1757 179.8401 88.8679 -92.2496 -153.2613 25.6212 -32.9844 145.8981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 156 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= 8256 NPrTT= 39125 LenC2= 6694 LenP2D= 19772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.65D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00260 0.00321 0.00598 0.00750 0.00788 0.01283 0.01433 0.01828 0.02478 0.02578 0.02809 0.04401 0.06235 0.06805 0.10054 0.10186 0.10296 0.10425 0.10651 0.10716 0.10847 0.11447 0.12174 0.13357 0.14031 0.15535 0.15872 0.15989 0.16013 0.16041 0.16146 0.16201 0.16350 0.16809 0.18266 0.18318 0.19711 0.21823 0.22775 0.24394 0.24885 0.25095 0.25129 0.25180 0.26001 0.26297 0.27115 0.28256 0.30219 0.31999 0.32361 0.33565 0.33631 0.33805 0.33863 0.34173 0.34214 0.34231 0.34246 0.34277 0.35883 0.37463 0.37889 0.39241 0.40947 0.41435 0.45156 0.53277 0.54834 0.58821 0.60854 RFO step: Lambda=-2.83634311D-08. 1 2 3 0.00176973 0.00000174 0.00000000 0.00000085 0.00000002 0.00000002 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 A43 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 4.29186 3.65718 3.49301 3.44733 3.89580 3.30927 3.27855 2.79457 2.80431 2.56546 2.81721 2.65427 2.51727 2.52671 2.80792 2.07671 2.07768 2.07899 2.08858 2.08837 2.08832 2.07832 2.08550 2.08306 2.07531 2.08311 1.70439 1.46125 2.05285 1.82900 1.72009 2.02657 2.08912 1.68606 2.06014 2.04992 2.01704 1.98919 1.95816 1.89809 1.88106 1.84803 1.91538 1.98152 1.93571 1.99370 2.13283 2.15665 2.06986 2.02244 2.19087 1.82726 1.93099 1.93269 1.92241 1.92913 1.91974 1.92673 1.82403 1.92636 1.92438 1.92888 1.93110 1.91512 1.81826 1.91442 1.95027 1.91357 1.95002 3.09800 -0.90418 0.82731 -3.01448 1.19329 -0.87917 -0.00712 3.13536 3.13938 0.00312 -1.59324 0.70300 2.93262 3.13442 0.88786 -1.29693 -3.00893 1.20367 -0.92953 -0.98618 -3.05512 1.15140 -3.12419 0.01151 -1.05275 3.14009 1.05038 -0.00705 0.00963 -3.13287 0.00126 -3.13458 1.25293 -1.88769 -2.97649 0.16607 -0.79936 2.34320 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00004 -0.00005 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00017 0.00009 0.00023 0.00002 -0.00008 -0.00002 -0.00023 -0.00015 -0.00001 -0.00001 0.00001 -0.00009 0.00002 -0.00004 -0.00003 0.00014 -0.00002 0.00000 0.00005 -0.00005 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00006 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00056 -0.00058 -0.00052 0.00137 0.00144 0.00147 0.00002 0.00007 -0.00002 0.00005 0.00086 0.00072 0.00062 -0.00044 -0.00035 -0.00031 -0.00151 -0.00148 -0.00146 0.00007 0.00005 0.00002 0.00007 -0.00001 -0.00010 -0.00009 -0.00010 0.00011 -0.00008 -0.00013 -0.00010 -0.00002 0.00036 0.00042 0.00033 0.00039 0.00039 0.00045 -0.00007 0.00015 -0.00007 0.00001 -0.00005 -0.00001 -0.00004 0.00007 0.00003 -0.00001 0.00001 -0.00006 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00018 -0.00022 0.00012 0.00008 -0.00021 0.00002 -0.00008 0.00007 0.00002 -0.00001 0.00002 0.00003 -0.00009 0.00005 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00006 -0.00007 -0.00002 -0.00003 0.00007 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00009 -0.00004 -0.00003 0.00025 0.00022 0.00026 -0.00007 -0.00009 -0.00003 -0.00010 0.00064 0.00075 0.00054 -0.00117 -0.00138 -0.00138 -0.00002 -0.00003 -0.00011 0.00091 0.00089 0.00091 -0.00017 -0.00009 0.00004 0.00005 0.00004 -0.00030 0.00022 0.00024 0.00024 0.00016 0.00051 0.00049 0.00045 0.00043 0.00045 0.00042 -0.00020 0.00020 -0.00012 0.00000 -0.00003 0.00001 -0.00003 0.00010 0.00003 -0.00002 0.00000 -0.00006 0.00006 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00013 0.00035 0.00010 -0.00029 0.00000 -0.00030 -0.00008 0.00002 -0.00003 0.00003 -0.00006 -0.00007 0.00001 0.00002 0.00011 -0.00003 0.00001 0.00004 -0.00005 0.00003 -0.00003 0.00001 -0.00005 0.00009 -0.00007 -0.00004 0.00002 0.00005 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00064 -0.00062 -0.00055 0.00162 0.00166 0.00172 -0.00005 -0.00002 -0.00005 -0.00006 0.00150 0.00147 0.00116 -0.00161 -0.00173 -0.00169 -0.00153 -0.00150 -0.00157 0.00098 0.00095 0.00092 -0.00010 -0.00010 -0.00006 -0.00005 -0.00005 -0.00018 0.00014 0.00011 0.00015 0.00014 0.00088 0.00092 0.00078 0.00082 0.00084 0.00087 4.29166 3.65738 3.49290 3.44732 3.89577 3.30928 3.27852 2.79467 2.80434 2.56544 2.81722 2.65421 2.51733 2.52672 2.80789 2.07671 2.07767 2.07898 2.08860 2.08836 2.08833 2.07831 2.08550 2.08306 2.07531 2.08311 1.70441 1.46127 2.05286 1.82887 1.72044 2.02667 2.08883 1.68605 2.05983 2.04984 2.01706 1.98916 1.95818 1.89803 1.88099 1.84804 1.91541 1.98163 1.93568 1.99371 2.13287 2.15660 2.06989 2.02241 2.19087 1.82721 1.93107 1.93262 1.92237 1.92915 1.91978 1.92674 1.82403 1.92634 1.92441 1.92884 1.93113 1.91511 1.81828 1.91443 1.95026 1.91357 1.95001 3.09736 -0.90481 0.82676 -3.01286 1.19495 -0.87744 -0.00717 3.13535 3.13933 0.00306 -1.59174 0.70448 2.93378 3.13281 0.88613 -1.29862 -3.01046 1.20217 -0.93110 -0.98520 -3.05417 1.15232 -3.12429 0.01141 -1.05280 3.14004 1.05032 -0.00723 0.00977 -3.13276 0.00141 -3.13444 1.25381 -1.88677 -2.97571 0.16689 -0.79853 2.34408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.005046 0.001770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.068920e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 5 6 7 7 8 8 9 10 10 10 13 13 13 14 14 14 15 15 15 4 10 11 12 4 5 6 13 14 12 15 9 11 12 11 16 17 18 19 20 21 22 23 24 25 26 2.2712 1.9353 1.8484 1.8242 2.0616 1.7512 1.7349 1.4788 1.484 1.3576 1.4908 1.4046 1.3321 1.3371 1.4859 1.0989 1.0995 1.1002 1.1052 1.1051 1.1051 1.0998 1.1036 1.1023 1.0982 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 11 1 1 1 3 3 5 4 4 12 9 8 1 1 1 11 11 16 2 2 8 2 2 7 5 5 5 18 18 19 6 6 6 21 21 22 7 7 7 24 24 25 1 2 4 4 4 4 4 4 5 6 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 12 3 5 6 5 6 6 13 14 15 11 12 11 16 17 16 17 17 8 10 10 7 9 9 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 97.6543 83.7235 117.6198 104.7941 98.5537 116.114 119.698 96.604 118.0371 117.4517 115.568 113.9719 112.1941 108.7523 107.7765 105.8843 109.7433 113.533 110.9082 114.2307 122.2023 123.567 118.5943 115.8774 125.5275 104.6942 110.6375 110.7349 110.146 110.531 109.9928 110.3933 104.5091 110.3722 110.2591 110.5166 110.644 109.7283 104.1784 109.6881 111.7423 109.6392 111.7279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 4 4 4 12 12 11 11 1 3 6 1 3 5 4 4 4 4 4 4 15 15 12 12 12 11 9 9 8 8 1 1 16 16 17 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 9 9 10 10 10 10 10 4 4 4 10 10 10 11 11 12 12 5 5 5 6 6 6 13 13 13 14 14 14 12 12 15 15 15 9 11 11 12 12 11 11 11 11 11 3 5 6 11 16 17 8 10 7 9 13 13 13 14 14 14 18 19 20 21 22 23 2 9 24 25 26 12 2 10 2 7 2 8 2 8 2 177.5024 -51.806 47.4016 -172.717 68.3702 -50.3725 -0.408 179.6429 179.8731 0.1787 -91.2862 40.2791 168.027 179.589 50.8706 -74.3084 -172.399 68.9653 -53.2583 -56.5037 -175.0453 65.9702 -179.0029 0.6592 -60.318 179.9137 60.1821 -0.4039 0.5515 -179.5002 0.0722 -179.5981 71.7879 -108.1564 -170.5404 9.5153 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194 195 196 197 198 199 200 201 202 203 204 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74111 1.22725 0.97848 1.00767 1.08658 0.86621 1.79061 1.81088 1.79452 0.21173 0.20870 0.21143 0.60576 0.86221 0.65230 0.39422 0.91497 0.48996 0.74108 1.22729 0.97844 1.00643 1.09668 0.86132 1.79238 1.79810 1.80564 0.21097 0.20968 0.20932 0.63128 0.71068 0.79596 0.30115 0.50569 0.81403 0.74109 1.22728 0.97805 1.00896 1.07460 0.94763 1.79706 1.80433 1.79530 0.21134 0.21017 0.21155 0.68265 0.77091 0.66188 0.61932 0.85936 0.57290 0.74229 1.22725 0.95396 1.02574 1.02747 0.49766 1.83350 1.82929 1.83186 0.16188 0.16572 0.16303 0.63653 0.55133 0.61759 0.53840 0.42068 0.31019 1.13235 0.85942 0.93275 0.93568 1.06326 1.17933 1.19955 0.28636 0.40507 0.44200 1.13234 0.85943 0.93219 0.93465 1.12950 1.10183 1.21181 0.40149 0.30662 0.43930 1.13229 0.85938 0.95093 0.86358 0.97918 1.18412 1.28974 0.11915 0.36739 0.44561 1.15990 0.83012 0.90445 0.76123 0.86497 1.13658 0.87833 -0.02645 0.24879 0.25371 1.15985 0.83023 0.89635 0.74037 0.96693 0.99430 0.93313 0.10414 0.14020 0.30419 1.17422 0.81418 0.71265 0.84496 0.86044 0.99751 0.83250 0.03755 0.29676 0.10015 1.17447 0.81388 0.77363 0.49263 0.92777 0.79816 0.84612 -0.11247 0.10396 0.29256 1.17444 0.81409 0.79380 0.37560 0.84071 0.86504 0.84888 0.04442 0.13755 0.23642 1.17434 0.81439 0.75084 0.65629 0.71742 0.94511 0.98050 0.05539 0.18665 0.20558 1.17434 0.81438 0.75014 0.65632 0.82877 0.85347 0.96191 0.12201 0.13544 0.18535 1.17437 0.81426 0.75661 0.68451 0.73353 0.91337 0.98954 0.09582 0.14600 0.19469 0.49423 0.18796 0.49414 0.19434 0.51192 0.24212 0.51047 0.24022 0.51791 0.26156 0.51038 0.24136 0.51214 0.24182 0.51776 0.26116 0.51214 0.23701 0.51380 0.24859 0.51195 0.23596 0.2940 -2.0606 3.1717 3.7937 -83.5671 -122.1732 -123.1365 4.1911 12.6260 -1.1054 26.0585 -12.5476 -13.5109 4.1911 12.6260 -1.1054 -193.3002 -24.9101 136.4847 29.4927 -4.0876 69.1776 -41.1885 0.1316 47.1704 -2.2905 -6106.0181 -848.0497 -800.6331 59.5987 627.1504 -4.3716 0.5771 406.1750 0.6324 -1423.4482 -1465.4388 -268.6903 -10.6501 140.1209 -10.2995 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 0 275.2445609999999 AuxInfo=1/0/N:15,13,14,10,11,12,8,9,7,5,6,4,3,1,2/E:(2,3)(10,11)/CRV:5.3,6.3,7.2,8.2,12.4,13.1/rA:26SSS1P4OOON2N2CC3C3CCCHHHHHHHHHHH/rB:;;s1s3;s4;s4;;;s8;s1;s2s8s10;s2s7s9;s5;s6;s7;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.685134 0.000000 3.708032 7.121639 0.000000 2.271154 5.514698 2.061568 0.000000 3.202491 6.205396 3.239575 1.751190 0.000000 3.056185 5.185439 3.286949 1.734934 2.602977 0.000000 6.044484 2.746180 9.661350 8.084905 8.582962 7.886988 0.000000 3.734903 2.685552 7.323241 5.514683 5.480311 5.628712 3.583697 0.000000 4.801368 2.691612 8.487404 6.750223 6.854435 6.785421 2.395913 1.404580 0.000000 1.935298 2.924357 5.114590 3.174021 3.374416 3.151974 5.237679 2.484168 3.712124 0.000000 2.793232 1.848423 6.369812 4.550079 4.814781 4.493569 3.786620 1.332083 2.295133 1.485888 0.000000 4.850893 1.824247 8.512468 6.853987 7.256909 6.713450 1.357584 2.275841 1.337076 3.922539 2.450968 0.000000 3.976470 7.229625 3.562460 2.772747 1.478823 4.009431 9.418584 6.147108 7.522507 4.405342 5.711889 8.084742 0.000000 4.504820 6.521654 3.714970 2.754262 3.223023 1.483974 9.219395 6.963845 8.134954 4.515592 5.865052 8.066278 4.523155 0.000000 7.129879 4.116055 10.815585 9.213375 9.540753 9.123301 1.490805 4.185102 2.789820 6.265847 4.779981 2.410910 10.246078 10.465598 0.000000 2.500342 3.845224 5.295518 3.323732 2.943599 3.506988 5.866358 2.600826 3.984354 1.098949 2.125740 4.512255 3.798951 4.718364 6.712647 0.000000 2.473646 3.119580 5.075822 3.097376 3.420397 2.484244 5.638911 3.300415 4.401352 1.099461 2.172846 4.404436 4.701389 3.745513 6.783351 1.810769 0.000000 4.836706 7.809866 4.554402 3.666618 2.054905 4.616651 9.904250 6.483990 7.877934 4.907133 6.181990 8.551225 1.100155 4.949815 10.652704 4.122651 5.163017 0.000000 3.650258 6.909206 3.891364 3.091184 2.135549 4.508121 8.911379 5.638327 6.965331 4.219772 5.348447 7.597972 1.105227 5.284631 9.651853 3.598252 4.760623 1.808155 0.000000 4.494780 7.961545 3.060592 2.966385 2.136681 4.312147 10.239827 7.093995 8.446999 5.231698 6.567804 8.928989 1.105115 4.630028 11.122275 4.761306 5.450270 1.812295 1.810526 0.000000 4.897070 7.181648 3.252597 2.967467 3.714660 2.136894 9.917454 7.761904 8.918689 5.280913 6.625485 8.794260 4.823340 1.105092 11.202521 5.536114 4.593290 5.358730 5.598780 4.678443 0.000000 5.064416 6.460920 4.691983 3.649690 4.134072 2.056578 9.124397 7.156318 8.228542 4.808265 6.015813 8.048417 5.506788 1.099797 10.408751 5.120079 3.863949 5.866834 6.231928 5.695548 1.808997 0.000000 4.926467 7.081777 4.060825 3.043263 2.883681 2.135497 9.703140 7.138411 8.392561 4.762932 6.178025 8.485760 4.070507 1.103601 10.862115 4.711013 4.081857 4.281757 4.967540 4.214918 1.814948 1.811994 0.000000 7.424346 4.444177 11.118825 9.391063 9.540160 9.221035 2.132376 4.106952 2.752981 6.306427 4.851231 2.704547 10.253097 10.504384 1.102308 6.626702 6.788240 10.551525 9.702206 11.192635 11.320436 10.415334 10.813019 0.000000 7.987438 4.801904 11.630947 10.084188 10.509802 9.935286 2.056843 5.233873 3.854765 7.196974 5.717367 3.277755 11.252592 11.263858 1.098206 7.715645 7.646693 11.690850 10.665661 12.102643 11.973396 11.150606 11.720353 1.821539 0.000000 6.980523 4.431558 10.659481 9.141096 9.435165 9.258756 2.131889 4.104475 2.758826 6.299303 4.844189 2.702976 9.997723 10.655849 1.102337 6.668467 6.968660 10.423032 9.306163 10.857863 11.354523 10.710722 11.020160 1.801949 1.821407 0.000000 0.9458884 0.1434709 0.1396774 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= 191 191 191 191 191 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 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 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= 8256 NPrTT= 39125 LenC2= 6597 LenP2D= 19320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.88D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2104.37182856804 -2104.21576122292 0.156067345121 -2104.53141111422 -0.315649891303 -2104.46778988071 0.063621233516 -2104.69193363611 -0.224143755400 -2104.70445863206 -0.012524995952 -2104.70788838566 -0.003429753600 -2104.70847490809 -0.000586522433 -2104.70849367136 -0.000018763269 -2104.70849778996 -0.000004118599 -2104.70874557385 -0.000247783890 -2104.70874482034 0.000000753506 -2104.70874569441 -0.000000874069 -2104.70874606597 -0.000000371560 -2104.70874612942 -0.000000063447 -2104.70874613273 -0.000000003311 -2104.70874613317 -0.000000000439 -2104.70874613319 -0.000000000025 -2104.70874613318 0.000000000013 -2104.70874613 19 2.099516863650e+03 -8.045490605208e+03 2.309361703521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15675375e-01 -8.10714825e-01 1.24783129e+00 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 15 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.037234789 0.011424012 -0.037705310 0.011777398 -0.034379408 0.000314829 0.053923570 -0.012419999 -0.063316379 -0.028025611 0.005066145 0.016514456 0.004514142 0.022497201 0.021320735 -0.007535271 -0.024710957 0.016526933 -0.011428684 -0.004708412 -0.001414906 0.029290690 0.024382356 0.004519768 -0.043335572 -0.005843950 -0.005798395 0.009462690 0.010882909 0.032172327 -0.010763211 0.000765220 0.007550768 0.021042272 0.011911765 0.002658688 0.003866309 0.019195353 0.014036692 -0.005342691 -0.018463064 0.012575046 -0.005877294 -0.007461960 -0.000838402 -0.005031328 -0.007204565 -0.007338885 -0.001667826 0.003554093 -0.010052628 0.007084538 0.000817571 0.000274634 0.002729033 -0.000841560 -0.003096711 0.006540703 -0.003218822 0.000906140 0.003093574 0.000010484 -0.003028106 0.006257114 -0.003378195 0.001610269 0.006815010 0.000726859 0.002826702 -0.002136414 0.003865078 0.002660674 -0.006676583 0.003724026 -0.000844967 -0.001341770 0.003807820 -0.003033970 0.063316379 0.016688953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2104.75535114857 -2104.75539472638 -0.000043577812 -2104.75539210370 0.000002622676 -2104.75552909533 -0.000136991630 -2104.75552922594 -0.000000130608 -2104.75552908935 0.000000136592 -2104.75552947793 -0.000000388580 -2104.75552952483 -0.000000046897 -2104.75552952618 -0.000000001352 -2104.75552952650 -0.000000000322 -2104.75552952651 -0.000000000010 -2104.75552952655 -0.000000000040 -2104.75552953 12 2.097975206760e+03 -7.922311202929e+03 2.248823171889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.144090 -88.114329 -88.074509 -76.501675 -18.838413 -18.808892 -18.807258 -14.054123 -14.044535 -10.034360 -9.990591 -9.969017 -9.959688 -9.959533 -9.958350 -7.745003 -7.714181 -7.674993 -6.472374 -5.766229 -5.763119 -5.756334 -5.738092 -5.733291 -5.722741 -5.701384 -5.687772 -5.687346 -4.688945 -4.688438 -4.687827 -1.025523 -0.971532 -0.959536 -0.938726 -0.788532 -0.755366 -0.730795 -0.697173 -0.673936 -0.648684 -0.636469 -0.626431 -0.559167 -0.528817 -0.525436 -0.479708 -0.463519 -0.447157 -0.440459 -0.432580 -0.427958 -0.416784 -0.409671 -0.405157 -0.400192 -0.393688 -0.382111 -0.377530 -0.365227 -0.334194 -0.332050 -0.316795 -0.307450 -0.303078 -0.274295 -0.271341 -0.266499 -0.259090 -0.235357 -0.234010 -0.232804 -0.223322 -0.219888 -0.114543 -0.086864 -0.044206 -0.043676 -0.035964 -0.031630 -0.012373 -0.007660 0.020121 0.056441 0.063857 0.075335 0.079828 0.108664 0.114132 0.122479 0.126323 0.154757 0.157443 0.159836 0.160197 0.166222 0.167967 0.169279 0.178400 0.205489 0.215292 0.219922 0.226901 0.229909 0.241763 0.248436 0.262649 0.270049 0.284350 0.288399 0.292387 0.301707 0.306518 0.326706 0.345769 0.362122 0.381920 0.397323 0.401597 0.412152 0.445349 0.458746 0.470266 0.486831 0.494727 0.498465 0.509424 0.523521 0.541736 0.553343 0.560863 0.568467 0.581596 0.591306 0.593364 0.617534 0.620919 0.641685 0.660137 0.688519 0.703240 0.720665 0.737569 0.750628 0.757263 0.777414 0.805717 0.823498 0.829578 0.845032 0.858561 0.878702 0.900564 0.903839 0.963826 0.967081 0.975011 0.982228 1.037895 1.050296 1.063818 1.071935 1.078509 1.089067 1.104224 1.164955 1.170474 1.260130 1.294695 1.435073 1.470262 1.595735 1.685377 4.590121 4.642899 4.664336 5.053549 5.075793 5.105516 5.110948 5.124719 5.128428 5.143811 5.197677 5.245257 6.223006 7.270491 7.303989 7.424303 22.372676 22.400664 22.470402 22.485699 22.494082 22.629164 31.416497 31.499744 41.406810 41.472749 41.489683 166.584212 191.456672 191.528247 191.680901 121.095886 121.096222 121.096319 106.132572 29.116337 29.118501 29.118508 22.047145 22.047253 15.955209 15.954247 15.958294 15.959408 15.956020 15.959414 18.392904 18.394094 18.393034 15.607417 17.456262 17.459888 17.471306 17.453550 17.461217 17.475594 17.448504 17.469682 17.470191 14.671160 14.675716 14.675176 2.494811 2.528917 2.034649 2.678793 1.946850 2.218697 2.096072 2.055968 1.780026 1.941488 1.690365 2.138320 1.980804 2.034835 1.950240 1.602489 1.736017 1.333917 1.386239 1.646749 1.554336 1.354776 1.255908 1.391973 1.368805 1.542717 1.631770 1.522045 1.682531 1.735408 2.189595 1.831158 2.007281 2.169298 1.922242 1.848474 2.142519 2.178564 2.088382 2.014836 1.973310 1.848777 1.869621 2.866556 2.226610 2.376424 2.244994 2.482222 2.308243 2.205211 2.458778 2.258730 2.386545 1.990978 1.864184 1.801030 1.367914 1.195931 2.208354 1.334513 1.209528 1.362447 1.081343 1.505640 1.155826 1.216469 1.185049 1.538391 1.446310 1.188355 1.413989 1.883624 1.551518 1.327258 1.261010 1.819157 1.349313 1.848936 1.815617 1.698384 1.842863 1.983598 2.137269 1.923483 1.935058 2.386984 2.346680 2.502790 2.422337 2.629412 2.557945 2.597444 2.468891 3.167158 2.455881 2.599138 2.429324 2.454240 2.365630 2.499651 2.330237 2.569393 2.221385 2.428041 2.543397 2.615055 2.770925 2.522614 2.439160 2.475910 2.675591 2.700945 2.662401 2.728819 2.631362 2.728230 2.769964 2.839701 2.850627 2.849183 2.657121 2.699036 2.824150 2.936947 2.951947 2.835506 2.894186 2.505024 2.621586 2.605789 2.625037 2.724632 2.721951 3.020434 2.838384 2.831904 2.799563 3.944249 4.006702 4.854786 5.166654 5.329425 11.835250 11.621551 11.516894 13.840185 13.892133 13.833834 13.837881 13.832919 13.855350 13.850338 13.729396 13.808472 25.372648 29.505507 29.660706 29.777833 57.400756 57.411424 57.391452 57.390540 57.390602 57.386725 80.093089 80.044393 105.852747 105.849675 105.843977 431.421697 494.964982 495.090047 495.287788 2.097975206760D+03 PT4590.500S 2017-11-21T14:54:01.000+01:00 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 S S S P O O O N N C C C C C C H H H H H H H H H H H 0.145391 0.303877 -0.174397 0.465624 -0.435769 -0.449166 -0.191360 -0.011641 -0.069684 -0.670922 -0.110708 -0.130943 -0.486522 -0.482137 -0.502684 0.317810 0.311516 0.245953 0.249306 0.220531 0.248262 0.246032 0.221076 0.250850 0.237616 0.252089 0.00000 -18.80889 -18.80726 -14.05412 -14.04453 -10.03436 -9.99059 -9.96902 -9.95969 -9.95953 -9.95835 -7.74500 -7.71418 -7.67499 -6.47237 -5.76623 -5.76312 -5.75633 -5.73809 -5.73329 -5.72274 -5.70138 -5.68777 -5.68735 -4.68895 -4.68844 -4.68783 -1.02552 -0.97153 -0.95954 -0.93873 -0.78853 -0.75537 -0.73080 -0.69717 -0.67394 -0.64868 -0.63647 -0.62643 -0.55917 -0.52882 -0.52544 -0.47971 -0.46352 -0.44716 -0.44046 -0.43258 -0.42796 -0.41678 -0.40967 -0.40516 -0.40019 -0.39369 -0.38211 -0.37753 -0.36523 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5.14381 5.19768 5.24526 6.22301 7.27049 7.30399 7.42430 22.37268 22.40066 22.47040 22.48570 22.49408 22.62916 31.41650 31.49974 41.40681 41.47275 41.48968 166.58421 191.45667 191.52825 191.68090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.14409 -88.11433 -88.07451 -76.50167 -18.83841 -18.80889 -18.80726 -14.05412 -14.04453 -10.03436 -9.99059 -9.96902 -9.95969 -9.95953 -9.95835 -7.74500 -7.71418 -7.67499 -6.47237 -5.76623 -5.76312 -5.75633 -5.73809 -5.73329 -5.72274 -5.70138 -5.68777 -5.68735 -4.68895 -4.68844 -4.68783 -1.02552 -0.97153 -0.95954 -0.93873 -0.78853 -0.75537 -0.73080 -0.69717 -0.67394 -0.64868 -0.63647 -0.62643 -0.55917 -0.52882 -0.52544 -0.47971 -0.46352 -0.44716 -0.44046 -0.43258 -0.42796 -0.41678 -0.40967 -0.40516 -0.40019 -0.39369 -0.38211 -0.37753 -0.36523 -0.33419 -0.33205 -0.31680 -0.30745 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S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74117 1.22716 0.97983 1.00724 1.09390 0.89844 1.78787 1.81048 1.79354 0.21328 0.20958 0.21215 0.54905 0.84650 0.62923 0.45882 0.95158 0.53233 0.74112 1.22723 0.97926 1.00607 1.10089 0.87428 1.79105 1.79815 1.80470 0.21150 0.21012 0.20954 0.60952 0.70458 0.78236 0.31995 0.56826 0.77872 0.74115 1.22721 0.97904 1.00897 1.08456 0.92993 1.79387 1.80446 1.79443 0.21261 0.21106 0.21229 0.62743 0.75953 0.63748 0.62786 0.91932 0.65056 0.74240 1.22708 0.95681 1.02447 1.02012 0.60802 1.83021 1.82715 1.82873 0.16428 0.16692 0.16464 0.56689 0.50894 0.55797 0.53033 0.38965 0.29554 1.13250 0.85933 0.94406 0.94962 1.26164 1.02065 1.09462 0.47000 0.29299 0.43828 1.13249 0.85935 0.94337 0.95108 1.10218 1.09303 1.18740 0.40252 0.37409 0.42893 1.13235 0.85935 0.95253 0.87740 0.96802 1.18896 1.27151 0.14028 0.37570 0.44287 1.16005 0.82999 0.91386 0.78601 0.85638 1.05341 0.91786 0.02675 0.23088 0.26689 1.15996 0.83013 0.90327 0.76239 0.91682 1.00630 0.93370 0.10032 0.19567 0.27610 1.17430 0.81415 0.71560 0.85013 0.84851 0.99890 0.80866 0.04545 0.29852 0.12002 1.17459 0.81392 0.77741 0.49384 0.91074 0.79612 0.81727 -0.10197 0.11102 0.25899 1.17454 0.81408 0.79235 0.40114 0.82312 0.85220 0.83478 0.03885 0.15178 0.21093 1.17438 0.81442 0.75053 0.66922 0.92682 0.72199 0.97493 0.17333 0.06749 0.20856 1.17439 0.81440 0.75146 0.66918 0.80077 0.90223 0.91692 0.11329 0.16551 0.16355 1.17439 0.81427 0.75516 0.68873 0.78525 0.85646 0.97913 0.12296 0.13227 0.19259 0.50163 0.18345 0.50044 0.17677 0.51120 0.24327 0.51092 0.25191 0.50812 0.24644 0.50909 0.24955 0.51130 0.24315 0.51090 0.24419 0.50896 0.23945 0.51217 0.24944 0.50892 0.23902 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 S S S P O O O N N C C C C C C H H H H H H H H H H H 0.057833 0.282713 -0.221763 0.589852 -0.463698 -0.474442 -0.208972 -0.042090 -0.084664 -0.674235 -0.051927 -0.093766 -0.481687 -0.471695 -0.501208 0.314924 0.322794 0.245537 0.237172 0.245445 0.241365 0.245554 0.244910 0.251591 0.238389 0.252068 0.00000 -3.53065415e-01 -1.24832077e-01 1.01963962e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8974 -0.3173 2.5917 2.7609 -91.7101 -115.8128 -126.2684 1.3286 13.3892 -5.8595 19.5537 -4.5491 -15.0046 1.3286 13.3892 -5.8595 -268.4939 35.8560 164.4732 22.5640 38.7165 87.3449 -48.7383 14.0459 56.7350 0.5733 -6903.9977 -898.5682 -892.7734 -14.9604 564.4720 147.8265 -71.5163 366.4839 -55.0759 -1450.8003 -1618.8478 -299.8885 -90.2922 159.6304 45.8403 0 -2104.7555295 9.581E-9 1.217E-5 14.5376868,-3.3821139,-11.1555729,0.987761,9.9545696,-4.3564274 C01 [X(C6H11N2O3P1S3)] -0.3530654 -0.1248321 1.0196396 @ 0.000029480 0.000005392 -0.000009899 0.000011145 0.000000350 0.000013352 -0.000006916 -0.000019335 0.000022117 -0.000020843 -0.000001190 -0.000044120 0.000009331 -0.000029198 0.000005342 0.000003412 0.000028065 0.000026940 0.000006006 0.000009046 0.000001916 -0.000018516 0.000012666 -0.000015529 0.000020050 -0.000000237 0.000006379 -0.000015073 -0.000006381 0.000004002 0.000004038 -0.000004621 0.000005027 -0.000015695 -0.000003885 0.000005385 -0.000016751 0.000016980 -0.000020203 0.000003973 -0.000023784 -0.000006988 -0.000000946 0.000000803 0.000000015 0.000006578 0.000000983 -0.000001143 -0.000003611 0.000002638 0.000009486 -0.000001378 0.000002475 -0.000012667 0.000001441 0.000002247 -0.000012932 0.000006829 -0.000007283 -0.000005672 0.000002142 -0.000001543 0.000007083 -0.000001180 0.000001830 0.000007057 0.000000761 0.000002405 0.000006704 0.000000757 0.000006213 0.000002976 -0.000003618 0.000004419 0.000005658 -0.000001416 0.000000946 -0.000000285 275.2445609999999 AuxInfo=1/0/N:15,13,14,10,11,12,8,9,7,5,6,4,3,1,2/E:(2,3)(10,11)/CRV:5.3,6.3,7.2,8.2,12.4,13.1/rA:26SSS1P4OOON2N2CC3C3CCCHHHHHHHHHHH/rB:;;s1s3;s4;s4;;;s8;s1;s2s8s10;s2s7s9;s5;s6;s7;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000217069 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H11N2O3PS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.2445609999999 0 1 AuxInfo=1/0/N:15,13,14,10,11,12,8,9,7,5,6,4,3,1,2/E:(2,3)(10,11)/CRV:5.3,6.3,7.2,8.2,12.4,13.1/rA:26SSS1P4OOON2N2CC3C3CCCHHHHHHHHHHH/rB:;;s1s3;s4;s4;;;s8;s1;s2s8s10;s2s7s9;s5;s6;s7;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29443.inp" -scrdir="/scratch/" chk=000217069-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 000217069 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 32 32 32 31 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 2 2 0 0 0 0 0 0 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| 0.000486 0.000081 0.101164 0.033802 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.154440e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1470.7573388507 204 452 204 74 74 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 0 275.2445609999999 AuxInfo=1/0/N:15,13,14,10,11,12,8,9,7,5,6,4,3,1,2/E:(2,3)(10,11)/CRV:5.3,6.3,7.2,8.2,12.4,13.1/rA:26SSS1P4OOON2N2CC3C3CCCHHHHHHHHHHH/rB:;;s1s3;s4;s4;;;s8;s1;s2s8s10;s2s7s9;s5;s6;s7;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.685133 0.000000 3.708033 7.121639 0.000000 2.271154 5.514698 2.061568 0.000000 3.202491 6.205396 3.239575 1.751190 0.000000 3.056185 5.185438 3.286949 1.734934 2.602978 0.000000 6.044484 2.746180 9.661349 8.084904 8.582962 7.886987 0.000000 3.734903 2.685552 7.323241 5.514684 5.480312 5.628712 3.583696 0.000000 4.801368 2.691611 8.487404 6.750223 6.854435 6.785421 2.395913 1.404580 0.000000 1.935297 2.924357 5.114590 3.174021 3.374417 3.151973 5.237679 2.484168 3.712124 0.000000 2.793232 1.848423 6.369812 4.550079 4.814781 4.493569 3.786619 1.332083 2.295132 1.485888 0.000000 4.850893 1.824247 8.512468 6.853988 7.256909 6.713450 1.357584 2.275841 1.337076 3.922539 2.450968 0.000000 3.976469 7.229625 3.562460 2.772747 1.478823 4.009431 9.418584 6.147108 7.522507 4.405341 5.711889 8.084742 0.000000 4.504820 6.521655 3.714971 2.754262 3.223024 1.483975 9.219395 6.963845 8.134955 4.515592 5.865052 8.066279 4.523155 0.000000 7.129878 4.116055 10.815585 9.213375 9.540753 9.123300 1.490806 4.185102 2.789820 6.265847 4.779981 2.410909 10.246077 10.465599 0.000000 2.500341 3.845224 5.295518 3.323731 2.943598 3.506987 5.866358 2.600826 3.984354 1.098949 2.125741 4.512255 3.798950 4.718364 6.712647 0.000000 2.473646 3.119579 5.075822 3.097376 3.420397 2.484244 5.638911 3.300414 4.401351 1.099461 2.172846 4.404436 4.701389 3.745513 6.783350 1.810769 0.000000 4.836706 7.809865 4.554403 3.666618 2.054905 4.616651 9.904249 6.483990 7.877934 4.907133 6.181990 8.551225 1.100155 4.949816 10.652704 4.122651 5.163017 0.000000 3.650258 6.909206 3.891364 3.091184 2.135549 4.508122 8.911379 5.638328 6.965331 4.219772 5.348447 7.597972 1.105226 5.284631 9.651853 3.598252 4.760623 1.808156 0.000000 4.494781 7.961545 3.060593 2.966386 2.136681 4.312148 10.239827 7.093996 8.447000 5.231699 6.567805 8.928990 1.105116 4.630029 11.122276 4.761306 5.450270 1.812295 1.810527 0.000000 4.897070 7.181647 3.252597 2.967467 3.714660 2.136894 9.917453 7.761904 8.918688 5.280912 6.625485 8.794259 4.823340 1.105092 11.202520 5.536114 4.593290 5.358730 5.598780 4.678443 0.000000 5.064415 6.460919 4.691982 3.649690 4.134072 2.056577 9.124396 7.156318 8.228541 4.808265 6.015813 8.048417 5.506787 1.099796 10.408751 5.120079 3.863949 5.866833 6.231928 5.695548 1.808996 0.000000 4.926467 7.081777 4.060826 3.043263 2.883682 2.135498 9.703139 7.138411 8.392561 4.762933 6.178026 8.485760 4.070508 1.103601 10.862115 4.711012 4.081857 4.281757 4.967541 4.214919 1.814948 1.811993 0.000000 7.424346 4.444177 11.118825 9.391063 9.540161 9.221034 2.132376 4.106951 2.752981 6.306427 4.851231 2.704547 10.253097 10.504384 1.102308 6.626703 6.788240 10.551525 9.702206 11.192636 11.320435 10.415334 10.813019 0.000000 7.987438 4.801904 11.630947 10.084188 10.509803 9.935285 2.056843 5.233873 3.854765 7.196974 5.717367 3.277755 11.252591 11.263859 1.098207 7.715645 7.646693 11.690850 10.665661 12.102644 11.973395 11.150606 11.720353 1.821539 0.000000 6.980522 4.431558 10.659481 9.141095 9.435165 9.258755 2.131889 4.104474 2.758825 6.299302 4.844188 2.702976 9.997722 10.655849 1.102337 6.668467 6.968659 10.423032 9.306162 10.857863 11.354522 10.710721 11.020160 1.801950 1.821408 0.000000 C6H11N2O3PS3 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 0 275.2445609999999 AuxInfo=1/0/N:15,13,14,10,11,12,8,9,7,5,6,4,3,1,2/E:(2,3)(10,11)/CRV:5.3,6.3,7.2,8.2,12.4,13.1/rA:26SSS1P4OOON2N2CC3C3CCCHHHHHHHHHHH/rB:;;s1s3;s4;s4;;;s8;s1;s2s8s10;s2s7s9;s5;s6;s7;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9458884 0.1434709 0.1396774 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= 8256 NPrTT= 39125 LenC2= 6597 LenP2D= 19320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.88D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 189 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2104.40043027069 -2104.01106683327 0.389363437422 -2104.52819336854 -0.517126535276 -2104.56283622016 -0.034642851620 -2104.74223221068 -0.179395990515 -2104.75135469928 -0.009122488605 -2104.75466353110 -0.003308831818 -2104.75537605132 -0.000712520216 -2104.75546006048 -0.000084009158 -2104.75546589820 -0.000005837725 -2104.75546748372 -0.000001585517 -2104.75545453262 0.000012951095 -2104.75545477172 -0.000000239100 -2104.75545440979 0.000000361929 -2104.75545494787 -0.000000538080 -2104.75545496906 -0.000000021185 -2104.75545497031 -0.000000001250 -2104.75545497045 -0.000000000145 -2104.75545497052 -0.000000000065 -2104.75545497055 -0.000000000034 -2104.75545497 20 2.097975315848e+03 -7.922311909856e+03 2.248823800187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 402653184 MDV= 183882450 LenX= 183882450 LenY= 183840393 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= 20910 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939969. 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= 20910 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= 1.19D-14 1.23D-09 XBig12= 6.82D+02 1.28D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.19D-14 1.23D-09 XBig12= 3.28D+02 3.84D+00. 78 vectors produced by pass 2 Test12= 1.19D-14 1.23D-09 XBig12= 2.32D+00 1.69D-01. 78 vectors produced by pass 3 Test12= 1.19D-14 1.23D-09 XBig12= 1.87D-03 6.45D-03. 63 vectors produced by pass 4 Test12= 1.19D-14 1.23D-09 XBig12= 8.58D-07 7.22D-05. 15 vectors produced by pass 5 Test12= 1.19D-14 1.23D-09 XBig12= 6.71D-11 7.15D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.23D-09 XBig12= 1.19D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 393 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.439 -8.563 138.553 -11.326 8.156 127.184 521.773 -34.117 300.077 -53.466 45.794 273.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1086.500S 2017-11-21T14:58:41.000+01:00 -88.14409 -88.11431 -88.07450 -76.50168 -18.83841 -18.80888 -18.80726 -14.05412 -14.04454 -10.03436 -9.99059 -9.96902 -9.95968 -9.95953 -9.95835 -7.74500 -7.71417 -7.67498 -6.47237 -5.76623 -5.76312 -5.75633 -5.73808 -5.73327 -5.72272 -5.70138 -5.68776 -5.68734 -4.68895 -4.68844 -4.68783 -1.02552 -0.97153 -0.95954 -0.93872 -0.78853 -0.75537 -0.73079 -0.69717 -0.67394 -0.64868 -0.63646 -0.62643 -0.55917 -0.52881 -0.52543 -0.47971 -0.46352 -0.44715 -0.44046 -0.43258 -0.42795 -0.41678 -0.40967 -0.40515 -0.40019 -0.39368 -0.38211 -0.37753 -0.36522 -0.33419 -0.33205 -0.31679 -0.30745 -0.30307 -0.27429 -0.27134 -0.26649 -0.25908 -0.23535 -0.23401 -0.23279 -0.22331 -0.21987 -0.11454 -0.08686 -0.04421 -0.04367 -0.03596 -0.03162 -0.01237 -0.00766 0.02013 0.05644 0.06387 0.07534 0.07983 0.10867 0.11414 0.12248 0.12632 0.15476 0.15744 0.15984 0.16020 0.16623 0.16797 0.16926 0.17841 0.20549 0.21531 0.21991 0.22690 0.22990 0.24177 0.24843 0.26265 0.27007 0.28434 0.28839 0.29239 0.30170 0.30652 0.32671 0.34576 0.36209 0.38195 0.39735 0.40161 0.41218 0.44536 0.45878 0.47025 0.48683 0.49473 0.49848 0.50944 0.52357 0.54175 0.55330 0.56082 0.56845 0.58161 0.59129 0.59336 0.61754 0.62089 0.64168 0.66018 0.68853 0.70324 0.72066 0.73758 0.75063 0.75726 0.77742 0.80573 0.82351 0.82959 0.84504 0.85858 0.87869 0.90051 0.90385 0.96383 0.96709 0.97500 0.98223 1.03789 1.05030 1.06382 1.07193 1.07850 1.08907 1.10425 1.16495 1.17048 1.26015 1.29469 1.43508 1.47027 1.59575 1.68540 4.59010 4.64286 4.66432 5.05356 5.07581 5.10552 5.11096 5.12469 5.12845 5.14382 5.19770 5.24530 6.22300 7.27049 7.30401 7.42429 22.37267 22.40066 22.47040 22.48570 22.49408 22.62917 31.41650 31.49974 41.40681 41.47275 41.48968 166.58421 191.45668 191.52827 191.68090 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 S S S P O O O N N C C C C C C H H H H H H H H H H H 0.057895 0.282763 -0.221725 0.589889 -0.463660 -0.474490 -0.208980 -0.042067 -0.084668 -0.674208 -0.051953 -0.093802 -0.481866 -0.471764 -0.501182 0.314923 0.322770 0.245555 0.237204 0.245485 0.241377 0.245560 0.244917 0.251581 0.238388 0.252057 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S S P O O O N N C C C C C C 0.057895 0.282763 -0.221725 0.589889 -0.463660 -0.474490 -0.208980 -0.042067 -0.084668 -0.036514 -0.051953 -0.093802 0.246378 0.260091 0.240843 0.00000 -4.10168913e-01 1.12978066e-02 1.00554395e+00 2.92438869e+02 -8.56338790e+00 1.38552818e+02 -1.13262621e+01 8.15601000e+00 1.27184055e+02 -11.3588 -2.6465 -0.0029 -0.0017 -0.0017 3.4043 19.4929 27.0534 36.5684 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 16.7972 26.6540 36.4779 45.1586 63.7536 70.5569 82.4701 109.5646 121.1680 125.7163 131.2579 134.8369 144.5562 170.7703 191.9230 199.2253 230.6490 267.7326 302.0403 316.8757 367.2568 374.4799 384.8498 422.5346 520.9165 534.0283 541.2248 561.8798 587.2357 633.2153 659.1811 675.8225 678.7141 753.8805 886.6489 910.0426 952.7850 969.3125 1009.9086 1097.5523 1108.0188 1113.4868 1115.1308 1126.4918 1127.3045 1147.9448 1155.4559 1219.7310 1244.0147 1380.9639 1419.6135 1424.8097 1433.3511 1448.6889 1453.6084 1454.4305 1455.6379 1461.2836 1469.6540 1470.9771 1471.8121 2979.4970 2987.4725 3010.5769 3063.4363 3080.7820 3093.6075 3118.5256 3126.8431 3133.4757 3149.8156 3161.4970 5.9236 8.7880 6.4322 3.2025 7.0700 3.9293 5.0596 3.8996 1.1675 1.4041 1.5538 4.1958 1.8390 4.0732 3.3183 5.9611 6.6283 8.8624 3.7684 5.9170 7.0926 7.2385 7.8651 8.8356 8.4351 8.5852 15.5667 7.9316 12.5727 11.2730 8.3330 9.0935 9.6880 9.8160 1.7654 9.8301 11.5805 11.3696 3.9709 4.1395 1.2467 1.2437 1.2524 1.3063 1.2976 1.7054 1.5169 2.5094 1.3021 2.0915 1.1211 1.1199 1.2185 1.0509 1.0485 1.0529 4.0124 1.0499 1.0646 1.0530 2.2144 1.0300 1.0294 1.0286 1.0569 1.1052 1.1052 1.1056 1.1025 1.1037 1.1094 1.1060 0.0010 0.0037 0.0050 0.0038 0.0169 0.0115 0.0203 0.0276 0.0101 0.0131 0.0158 0.0449 0.0226 0.0700 0.0720 0.1394 0.2078 0.3743 0.2026 0.3500 0.5636 0.5981 0.6863 0.9294 1.3486 1.4425 2.6866 1.4754 2.5545 2.6631 2.1334 2.4471 2.6294 3.2869 0.8177 4.7966 6.1939 6.2940 2.3862 2.9380 0.9018 0.9085 0.9176 0.9767 0.9716 1.3241 1.1932 2.1997 1.1872 2.3501 1.3311 1.3395 1.4750 1.2994 1.3053 1.3122 5.0092 1.3209 1.3548 1.3424 2.8262 5.3873 5.4131 5.4927 5.8436 6.1804 6.2320 6.3349 6.3511 6.3846 6.4851 6.5131 0.8092 0.3814 1.1821 3.4659 1.5900 1.2819 7.2681 6.4746 0.1044 0.6031 0.9647 3.1675 1.7139 2.6417 12.9433 1.2156 16.4534 8.9158 12.8606 2.0641 7.5105 3.0175 8.2671 24.6462 28.7596 6.9564 207.7343 14.2779 2.3085 96.4133 5.8158 54.5553 76.7476 1.3929 4.9287 57.3637 200.1621 126.7377 51.0015 80.2165 0.6083 0.0131 0.1406 0.4914 0.4909 31.5682 11.1006 34.8804 12.2288 329.7215 1.4064 3.7311 23.9320 15.7532 11.3686 23.4911 11.4839 32.0646 20.5124 15.4913 310.4750 47.2639 47.4963 43.9887 6.5526 22.5491 20.7231 19.4848 10.0365 10.7212 1.6365 15.2074 16 16 16 15 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 0.17 -0.02 0.07 0.01 0.11 -0.02 -0.05 -0.01 -0.02 0.01 -0.01 0.06 -0.05 0.04 -0.11 -0.01 -0.06 0.04 -0.15 0.07 -0.06 0.09 -0.13 -0.05 0.00 -0.10 0.00 0.20 -0.03 0.00 0.11 -0.03 0.02 -0.05 0.02 0.19 -0.08 0.11 -0.15 -0.10 -0.06 -0.01 -0.20 -0.02 -0.05 0.24 -0.07 0.04 0.24 0.01 0.22 -0.14 0.14 0.25 0.01 0.12 0.18 -0.15 0.12 -0.18 -0.15 -0.06 -0.21 -0.08 -0.07 -0.10 -0.14 -0.05 -0.02 -0.10 -0.05 0.02 -0.27 0.04 -0.05 -0.25 -0.10 -0.01 -0.12 -0.01 -0.08 -0.08 0.28 0.03 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