Gaussian 09 GINC-KIMIK2079 CBGUSER 000186339 EM64L-G09RevD.01 9-Oct-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 266.16379999999987 0 1 AuxInfo=1/0/N:16,13,15,11,17,10,12,18,14,9,5,8,3,4,6,7,2,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1,15.1,16.1/rA:27SOO1OOO1O1O1NC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:s1;;s1;;s1;s1;;;;s10;s2s11;s10;s3s9s10;s12;s13s15;s9;s5s8s17;s11;s13;s15;s16;s9;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12007.inp" -scrdir="/scratch/" chk=000186339.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 000186339 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 32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 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 R27 1 1 1 1 2 3 4 5 5 8 9 9 9 10 10 10 11 11 12 13 13 15 15 16 17 17 17 2 4 6 7 12 14 26 18 27 18 14 17 23 11 13 14 12 19 15 16 20 16 21 22 18 24 25 1.7025 1.6549 1.4216 1.4147 1.3834 1.2185 0.9839 1.376 0.9962 1.205 1.4006 1.4688 1.0197 1.3991 1.4009 1.5022 1.3992 1.0951 1.4031 1.4005 1.093 1.3953 1.0895 1.0915 1.5151 1.1287 1.12 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 6 1 1 18 14 14 17 11 11 13 10 10 12 2 2 11 10 10 16 3 3 9 12 12 16 13 13 15 9 9 9 18 18 24 5 5 8 1 1 1 1 1 1 2 4 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 4 6 7 6 7 7 12 26 27 17 23 23 13 14 14 12 19 19 11 15 15 16 20 20 9 10 10 16 21 21 15 22 22 18 24 25 24 25 25 8 17 17 90.3389 108.6641 109.2341 110.3098 109.9858 123.3097 121.1012 115.8189 112.608 119.8226 122.3421 116.0918 120.937 121.0158 118.0249 117.6535 121.2742 121.0654 121.361 115.8035 122.737 119.9792 119.7599 120.2552 121.0446 123.9525 114.9894 118.2206 119.9932 121.7835 120.4668 119.7654 119.7677 113.1945 110.0737 109.896 108.7247 108.5178 106.1786 120.2701 111.2609 128.4392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 4 6 7 2 6 7 1 1 27 27 17 17 23 23 14 14 14 23 23 23 13 13 14 14 11 11 14 14 11 11 13 13 10 10 19 19 2 2 11 11 10 10 20 20 12 12 21 21 9 9 24 24 25 25 1 1 1 1 1 1 2 2 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 2 2 2 4 4 4 12 12 18 18 14 14 14 14 17 17 17 17 17 17 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 12 12 12 26 26 26 11 15 8 17 3 10 3 10 18 24 25 18 24 25 12 19 12 19 16 20 16 20 3 9 3 9 2 15 2 15 16 21 16 21 15 22 15 22 13 22 13 22 5 8 5 8 5 8 -160.0562 -48.4413 88.5938 4.0154 -106.0706 114.6678 51.4156 -132.0976 1.5846 179.7604 5.8687 -175.4181 170.2336 -11.0532 112.883 -9.0156 -125.6143 -52.4299 -174.3286 69.0727 -0.8328 178.2141 -179.0822 -0.0354 0.6342 -178.5031 178.9347 -0.2027 133.0885 -45.5824 -45.2105 136.1186 176.6052 0.3657 -2.4437 -178.6832 -176.1303 3.277 0.3033 179.7106 0.0642 -179.8683 179.1972 -0.7353 -0.5182 179.4144 -179.9143 0.0183 22.2201 -159.7914 144.871 -37.1405 -100.0542 77.9343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 162 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 7260 LenP2D= 23356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.24D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00287 0.00450 0.00705 0.01074 0.01552 0.01674 0.01780 0.01888 0.02006 0.02061 0.02079 0.02082 0.02107 0.02113 0.02117 0.02138 0.02219 0.02881 0.04256 0.04726 0.05548 0.06565 0.09173 0.10273 0.12652 0.14004 0.15592 0.15651 0.15993 0.15998 0.16008 0.16060 0.16353 0.17009 0.18092 0.21769 0.22011 0.22080 0.23243 0.23624 0.24067 0.24115 0.24955 0.25105 0.25344 0.25439 0.27546 0.27881 0.31619 0.31759 0.33704 0.34294 0.34475 0.34632 0.34871 0.35072 0.36036 0.36335 0.41233 0.42146 0.43548 0.44493 0.45318 0.45736 0.45952 0.46549 0.47685 0.48734 0.50225 0.51024 0.62449 0.92789 1.02024 1.10021 RFO step: Lambda=-5.17733262D-08. 1 2 0.00119058 0.00000097 0.00000076 0.00000008 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 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.98945 3.45188 3.05715 3.04056 2.58302 2.40633 1.89786 2.65096 1.87852 2.35274 2.60563 2.76548 1.93315 2.66162 2.68979 2.85270 2.70280 2.06911 2.70206 2.67539 2.06929 2.65768 2.06841 2.06818 2.87028 2.09397 2.09165 1.51357 1.86300 2.11409 1.93373 1.86990 2.08270 2.03673 1.81865 1.93331 2.09455 2.13999 2.04318 2.08497 2.15128 2.04657 2.08941 2.13630 2.05732 2.09662 2.08413 2.10200 2.10920 2.05560 2.11839 2.12765 2.12071 2.03478 2.08129 2.07030 2.13112 2.09770 2.09095 2.09448 1.97028 1.93673 1.93580 1.88820 1.89029 1.83682 2.14928 1.94818 2.18572 -2.72319 -0.79044 1.67380 0.16833 -1.69344 2.29090 1.22701 -1.94613 0.01014 -3.12635 -0.02307 3.12873 3.00292 -0.12846 3.10323 0.98022 -1.05490 0.07096 -2.05205 2.19601 -0.03065 3.09130 3.14100 -0.02023 0.03877 -3.10109 -3.13110 0.01223 2.74732 -0.40444 -0.36483 2.76659 3.09275 -0.01697 -0.03009 -3.13981 -3.05279 0.05655 0.05716 -3.11669 0.00181 3.13244 -3.14159 -0.01096 -0.04931 3.10326 3.12571 -0.00490 -0.02937 3.11745 2.12082 -1.01554 -2.17989 0.96694 -0.00002 -0.00006 0.00002 0.00002 -0.00003 -0.00004 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00005 0.00002 -0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00036 -0.00017 0.00010 0.00015 0.00003 -0.00007 0.00001 -0.00001 -0.00002 -0.00006 0.00004 0.00005 -0.00003 0.00002 0.00001 0.00004 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00011 0.00001 0.00016 0.00032 -0.00064 -0.00012 0.00018 0.00011 -0.00005 -0.00011 -0.00003 0.00003 0.00010 -0.00008 -0.00003 0.00007 -0.00003 0.00004 0.00000 -0.00004 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00009 -0.00007 -0.00007 -0.00004 0.00004 0.00005 0.00003 0.00001 -0.00004 0.00052 0.00047 0.00029 -0.00001 -0.00041 -0.00060 0.00047 0.00047 0.00016 0.00017 -0.00017 -0.00025 0.00043 0.00035 0.00015 0.00019 0.00021 -0.00043 -0.00039 -0.00037 0.00000 -0.00001 -0.00007 -0.00008 -0.00001 -0.00013 0.00006 -0.00006 -0.00006 0.00002 -0.00014 -0.00005 0.00005 0.00005 0.00006 0.00006 -0.00009 -0.00008 -0.00010 -0.00008 -0.00004 -0.00001 0.00009 0.00012 0.00009 0.00006 0.00007 0.00004 0.00133 0.00134 0.00127 0.00128 0.00133 0.00135 -0.00043 -0.00019 -0.00008 -0.00006 0.00005 -0.00002 -0.00002 0.00004 0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00002 0.00003 0.00021 0.00026 -0.00044 -0.00016 0.00011 0.00005 0.00000 0.00022 0.00000 0.00001 -0.00006 0.00008 0.00002 -0.00006 0.00004 -0.00002 -0.00005 0.00006 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00007 0.00005 -0.00013 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00008 0.00017 0.00000 0.00010 -0.00010 -0.00009 -0.00003 0.00002 0.00001 0.00009 0.00000 -0.00011 -0.00053 -0.00088 -0.00091 0.00020 0.00027 -0.00003 -0.00021 -0.00011 0.00014 0.00024 0.00049 0.00036 0.00017 0.00017 0.00004 -0.00016 -0.00015 0.00017 0.00008 0.00019 0.00009 -0.00013 0.00010 -0.00015 0.00009 0.00015 -0.00010 0.00016 -0.00008 -0.00008 -0.00015 0.00001 -0.00006 0.00002 0.00001 0.00009 0.00008 0.00007 0.00008 -0.00017 -0.00016 -0.00005 -0.00006 -0.00004 -0.00005 0.00038 0.00020 0.00060 0.00042 0.00050 0.00032 -0.00079 -0.00037 0.00002 0.00009 0.00007 -0.00009 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00006 -0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00009 0.00005 0.00038 0.00058 -0.00108 -0.00028 0.00029 0.00016 -0.00005 0.00012 -0.00003 0.00004 0.00005 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00005 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00009 -0.00017 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00010 -0.00007 0.00006 -0.00006 -0.00004 0.00000 0.00003 -0.00003 0.00061 0.00047 0.00019 -0.00054 -0.00129 -0.00151 0.00067 0.00073 0.00012 -0.00004 -0.00028 -0.00011 0.00067 0.00084 0.00051 0.00035 0.00038 -0.00039 -0.00055 -0.00052 0.00017 0.00007 0.00011 0.00001 -0.00014 -0.00003 -0.00008 0.00003 0.00008 -0.00008 0.00003 -0.00014 -0.00003 -0.00010 0.00006 0.00000 -0.00007 -0.00006 -0.00001 0.00000 0.00003 0.00007 -0.00008 -0.00004 0.00004 0.00000 0.00003 -0.00001 0.00170 0.00154 0.00187 0.00171 0.00183 0.00167 3.98866 3.45151 3.05717 3.04065 2.58309 2.40624 1.89785 2.65100 1.87852 2.35271 2.60562 2.76553 1.93314 2.66162 2.68980 2.85274 2.70277 2.06913 2.70205 2.67540 2.06929 2.65769 2.06842 2.06818 2.87028 2.09388 2.09169 1.51395 1.86359 2.11301 1.93345 1.87019 2.08286 2.03669 1.81877 1.93329 2.09459 2.14003 2.04318 2.08496 2.15129 2.04657 2.08944 2.13625 2.05734 2.09663 2.08413 2.10200 2.10920 2.05560 2.11839 2.12773 2.12079 2.03461 2.08130 2.07029 2.13113 2.09770 2.09095 2.09449 1.97029 1.93683 1.93573 1.88826 1.89023 1.83679 2.14927 1.94821 2.18569 -2.72257 -0.78997 1.67399 0.16779 -1.69473 2.28938 1.22767 -1.94540 0.01026 -3.12639 -0.02335 3.12862 3.00359 -0.12763 3.10374 0.98058 -1.05452 0.07057 -2.05259 2.19549 -0.03048 3.09137 3.14111 -0.02022 0.03863 -3.10111 -3.13119 0.01226 2.74740 -0.40452 -0.36481 2.76646 3.09272 -0.01707 -0.03002 -3.13981 -3.05286 0.05649 0.05715 -3.11669 0.00184 3.13251 3.14151 -0.01100 -0.04927 3.10326 3.12574 -0.00491 -0.02767 3.11899 2.12269 -1.01383 -2.17806 0.96861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.005547 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.233397e-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 R27 1 1 1 1 2 3 4 5 5 8 9 9 9 10 10 10 11 11 12 13 13 15 15 16 17 17 17 2 4 6 7 12 14 26 18 27 18 14 17 23 11 13 14 12 19 15 16 20 16 21 22 18 24 25 2.1111 1.8267 1.6178 1.609 1.3669 1.2734 1.0043 1.4028 0.9941 1.245 1.3788 1.4634 1.023 1.4085 1.4234 1.5096 1.4303 1.0949 1.4299 1.4158 1.095 1.4064 1.0946 1.0944 1.5189 1.1081 1.1069 -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|-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 2 2 2 4 4 6 1 1 18 14 14 17 11 11 13 10 10 12 2 2 11 10 10 16 3 3 9 12 12 16 13 13 15 9 9 9 18 18 24 5 5 8 1 1 1 1 1 1 2 4 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 4 6 7 6 7 7 12 26 27 17 23 23 13 14 14 12 19 19 11 15 15 16 20 20 9 10 10 16 21 21 15 22 22 18 24 25 24 25 25 8 17 17 86.7211 106.7422 121.1282 110.7943 107.1375 119.3301 116.6962 104.201 110.7708 120.0088 122.6121 117.0654 119.46 123.2592 117.2595 119.7145 122.4009 117.8755 120.1272 119.4119 120.436 120.8481 117.7771 121.3747 121.9053 121.5077 116.5844 119.2489 118.6197 122.1044 120.1895 119.8026 120.0049 112.889 110.9665 110.9132 108.1857 108.3058 105.2421 123.1445 111.6223 125.2325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 4 6 7 2 6 7 1 1 27 27 17 17 23 23 14 14 14 23 23 23 13 13 14 14 11 11 14 14 11 11 13 13 10 10 19 19 2 2 11 11 10 10 20 20 12 12 21 21 9 9 24 24 25 1 1 1 1 1 1 2 2 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 2 2 2 4 4 4 12 12 18 18 14 14 14 14 17 17 17 17 17 17 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 12 12 12 26 26 26 11 15 8 17 3 10 3 10 18 24 25 18 24 25 12 19 12 19 16 20 16 20 3 9 3 9 2 15 2 15 16 21 16 21 15 22 15 22 13 22 13 22 5 8 5 8 5 -156.0272 -45.2886 95.9018 9.6447 -97.027 131.2587 70.3022 -111.5051 0.5807 -179.1268 -1.3219 179.2629 172.0548 -7.3603 177.8021 56.1626 -60.4415 4.0658 -117.5737 125.8222 -1.7562 177.1186 179.966 -1.1591 2.2211 -177.6792 -179.3989 0.7008 157.4097 -23.1727 -20.9034 158.5142 177.2014 -0.9726 -1.7239 -179.8978 -174.912 3.24 3.275 -178.5731 0.1035 179.4756 180.0002 -0.6278 -2.8254 177.8038 179.0898 -0.281 -1.6829 178.6169 121.5139 -58.1862 -124.8984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.16379999999987 AuxInfo=1/0/N:16,13,15,11,17,10,12,18,14,9,5,8,3,4,6,7,2,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1,15.1,16.1/rA:27SOO1OOO1O1O1NC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:s1;;s1;;s1;s1;;;;s10;s2s11;s10;s3s9s10;s12;s13s15;s9;s5s8s17;s11;s13;s15;s16;s9;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.702457 0.000000 6.676214 5.912718 0.000000 1.654928 2.381276 7.746568 0.000000 6.855059 7.056176 4.358743 8.352306 0.000000 1.421640 2.543324 5.997662 2.528454 5.913618 0.000000 1.414674 2.546855 7.509979 2.518027 7.151681 2.496251 0.000000 8.720913 8.781169 4.598558 10.096163 2.239914 7.657557 9.201934 0.000000 5.463270 5.276414 2.281748 6.734694 2.642586 4.510706 6.196892 3.631356 0.000000 4.554245 3.676846 2.405343 5.732964 4.541379 4.205312 5.265407 5.790040 2.448595 0.000000 3.213458 2.426200 3.542065 4.344649 5.062084 2.916672 4.084951 6.543118 2.973470 1.399131 0.000000 2.691748 1.383447 4.719691 3.703676 6.165617 3.057617 3.379650 7.805491 4.318191 2.394259 1.399189 0.000000 5.294119 4.149736 2.976631 6.446125 5.302689 5.251796 5.790992 6.512224 3.602405 1.400864 2.436233 2.769018 0.000000 5.571310 4.949932 1.218470 6.747968 3.721951 4.880733 6.354820 4.525261 1.400558 1.502163 2.525864 3.788255 2.489252 0.000000 3.800930 2.360593 5.069796 4.718410 6.767467 4.385642 4.133372 8.381540 5.089343 2.807952 2.459605 1.403077 2.426870 4.309288 0.000000 4.983950 3.636041 4.334865 6.016876 6.376754 5.320002 5.308817 7.792340 4.784049 2.425780 2.820011 2.401429 1.400479 3.784556 1.395275 0.000000 6.769579 6.698641 2.771501 7.996446 2.387687 5.679626 7.503998 2.453144 1.468799 3.819038 4.415845 5.778554 4.851569 2.482947 6.534583 6.127220 0.000000 7.521808 7.583633 3.820811 8.901124 1.376013 6.475561 8.026182 1.205042 2.491185 4.706282 5.374173 6.634785 5.532084 3.515819 7.269502 6.775190 1.515137 0.000000 2.993440 2.695644 3.801490 4.042366 4.931083 2.261896 4.066371 6.356618 2.788810 2.178913 1.095109 2.176772 3.434004 2.764094 3.449843 3.914886 4.113357 5.174805 0.000000 6.361734 5.242117 2.778364 7.532966 5.337383 6.244940 6.823320 6.271482 3.864991 2.162622 3.421506 3.861854 1.092957 2.675896 3.417077 2.167569 4.881910 5.434969 4.331609 0.000000 4.005021 2.568478 6.141387 4.703313 7.732534 4.884029 4.123838 9.421152 6.150000 3.897191 3.436635 2.164268 3.424771 5.398708 1.089523 2.176062 7.603220 8.305883 4.335221 4.331589 0.000000 5.898468 4.513489 5.040143 6.873870 7.122840 6.346620 6.082435 8.476776 5.705862 3.413418 3.911436 3.395873 2.161105 4.649696 2.156453 1.091470 6.981286 7.530713 5.006273 2.493061 2.511126 0.000000 4.807482 4.864489 3.198818 6.189441 2.404090 3.837746 5.417764 3.951301 1.019698 2.636919 2.807135 4.036755 3.803228 2.128235 4.901091 4.791044 2.124756 2.746486 2.536848 4.238941 5.900302 5.748495 0.000000 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3.969259 5.905741 3.378358 4.047999 7.790033 4.353871 2.454893 1.430261 0.000000 5.519236 4.183143 2.864445 6.715297 6.101524 5.370936 6.407856 7.331121 3.707486 1.423376 2.445762 2.817716 0.000000 5.886304 4.991293 1.273373 6.916524 3.978278 5.100053 7.105644 4.884336 1.378842 1.509584 2.568028 3.866189 2.504626 0.000000 3.992057 2.415052 5.106666 5.074128 7.023056 4.553838 4.642463 8.764705 5.166126 2.852837 2.482368 1.429869 2.446381 4.360295 0.000000 5.172251 3.688996 4.272291 6.354119 7.102481 5.431462 5.832762 8.558611 4.900801 2.469203 2.842448 2.446951 1.415756 3.822298 1.406386 0.000000 7.012489 6.645604 2.790104 7.874481 2.417696 5.773630 8.307872 2.457429 1.463427 3.822720 4.389118 5.810701 4.943810 2.461950 6.603548 6.233497 0.000000 7.135993 7.155156 4.290130 7.875310 1.402830 5.708927 8.419766 1.245017 2.485504 4.932883 5.169258 6.549500 6.175701 3.775072 7.527644 7.362364 1.518888 0.000000 3.377829 2.637182 4.060520 4.112598 3.888006 2.802557 4.852447 5.787871 2.707685 2.198944 1.094924 2.170001 3.455908 2.843298 3.457380 3.936207 4.057521 4.572314 0.000000 6.568561 5.277169 2.509594 7.792942 6.491855 6.314416 7.421424 7.411879 3.974734 2.162825 3.422702 3.912225 1.095020 2.651532 3.446373 2.194924 4.981813 6.344021 4.347144 0.000000 4.129038 2.636143 6.182980 5.100300 7.971933 5.020262 4.478867 9.796026 6.231443 3.946823 3.462398 2.177588 3.451998 5.454657 1.094554 2.193673 7.677832 8.554048 4.339654 4.373179 0.000000 6.049130 4.579235 4.921694 7.241160 8.113049 6.411435 6.523088 9.478213 5.845695 3.456863 3.936763 3.442753 2.177692 4.682120 2.171434 1.094432 7.112956 8.306399 5.030521 2.529872 2.535487 0.000000 4.881269 4.684242 3.245407 5.827671 2.117257 3.672885 6.187636 3.812571 1.022976 2.654706 2.655834 4.003009 4.004289 2.113785 5.000976 4.997078 2.133176 2.567793 2.169685 4.487352 6.004017 6.011487 0.000000 7.657722 7.313465 2.744357 8.686511 3.149036 6.413063 8.835397 2.772257 2.128369 4.183424 4.982559 6.358584 5.079735 2.760521 6.975696 6.426536 1.108083 2.141361 4.830920 4.914664 8.054991 7.198924 2.860156 0.000000 7.653064 7.059460 2.813995 8.350701 3.170800 6.515918 9.034436 2.757888 2.126765 4.192009 4.802489 6.223636 5.258422 2.787402 6.995761 6.575949 1.106852 2.142015 4.474347 5.222832 8.076691 7.427879 2.898662 1.760071 0.000000 2.290284 2.270577 7.725319 1.004304 6.723947 3.256393 3.431384 8.887445 6.416391 5.550791 4.149758 3.553655 6.305285 6.561525 4.672285 5.941478 7.656598 7.787487 3.763324 7.382177 4.728511 6.832339 5.685035 8.506870 8.019158 0.000000 6.390497 6.935642 5.816220 6.977232 0.994070 4.840974 7.592368 2.438712 3.599741 5.714631 5.484183 6.671920 7.054088 4.971644 7.843548 8.005947 3.292663 1.986248 4.653360 7.468049 8.748818 9.025737 3.060919 3.944436 3.968385 7.092605 0.000000 0.4552888 0.2056406 0.1494847 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= 200 201 201 201 201 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 43769 LenC2= 7201 LenP2D= 22960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.39D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 202 202 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1325.59135580917 -1324.90567076526 0.685685043910 -1325.69531158052 -0.789640815255 -1323.06726566019 2.628045920324 -1326.14725752294 -3.079991862748 -1326.17515873885 -0.027901215912 -1326.29281505806 -0.117656319210 -1326.29907036294 -0.006255304882 -1326.30358924361 -0.004518880664 -1326.30376995271 -0.000180709102 -1326.30379808176 -0.000028129049 -1326.30380097584 -0.000002894084 -1326.30362059807 0.000180377775 -1326.30362070869 -0.000000110620 -1326.30362076069 -0.000000052005 -1326.30362097596 -0.000000215267 -1326.30362101135 -0.000000035388 -1326.30362101362 -0.000000002268 -1326.30362101367 -0.000000000057 -1326.30362101365 0.000000000018 -1326.30362101365 0.000000000006 -1326.30362101 21 1.323420714904e+03 -6.045355083221e+03 1.933642074660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.06081125e-01 3.28540001e-01 -3.55070777e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.070054920 0.076690717 0.089768342 0.019523805 0.041953961 0.020964898 -0.039412941 0.049654343 0.032397655 0.045961301 -0.026253033 0.030529138 0.024085608 -0.004518135 -0.018871659 -0.171691358 -0.101859470 0.068470051 0.066136768 -0.025541272 -0.206646970 -0.069841947 -0.000065570 0.006228658 -0.006004757 -0.000245302 0.004046637 -0.012808329 -0.002569572 0.000485546 -0.002045108 -0.006921769 0.002972653 -0.007891941 0.013870797 -0.004244013 -0.004838254 0.009859943 -0.001343172 0.032199204 -0.049528105 -0.027662091 0.004484300 -0.001429041 -0.001362304 -0.001700491 0.011587112 -0.004095162 0.000628037 0.003025471 0.017284123 0.043182654 0.000775440 0.001355122 -0.000304558 0.002482289 0.000135841 -0.001399979 -0.000256966 0.000678533 0.002791818 -0.000459707 -0.000568141 0.000462355 0.001928255 -0.001225183 0.003258185 0.002212828 -0.001623649 0.009952688 -0.008319777 -0.009841398 -0.002207064 0.004473541 -0.004805954 -0.001155402 0.008683791 0.002086660 -0.001419515 0.000769229 0.004885838 0.206646970 0.040994426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1326.40673765223 -1326.40675244844 -0.000014796208 -1326.40670932375 0.000043124689 -1326.40675213514 -0.000042811390 -1326.40675501004 -0.000002874905 -1326.40675517356 -0.000000163514 -1326.40675525816 -0.000000084600 -1326.40675526173 -0.000000003577 -1326.40675526192 -0.000000000191 -1326.40675526199 -0.000000000066 -1326.40675526201 -0.000000000018 -1326.40675526 11 1.321287833491e+03 -5.929595305446e+03 1.877793037631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 0.74121 1.22712 0.97992 1.00421 1.21222 0.50166 1.79453 1.79747 1.79464 0.20864 0.21028 0.20984 0.67597 0.68776 0.66065 0.25208 0.54084 0.37838 1.13267 0.85900 0.97371 0.92346 1.20300 1.11448 0.99780 0.39675 0.37056 0.43047 1.13253 0.85918 0.97278 0.86782 1.19342 1.14774 1.03123 0.35073 0.33732 0.37995 1.13266 0.85915 0.96890 0.96397 1.25594 1.10970 0.97046 0.53331 0.47252 0.28530 1.13234 0.85944 0.95109 0.88189 1.15874 1.05296 1.24147 0.38974 0.28546 0.49504 1.13290 0.85883 0.98919 1.00990 0.88783 1.12076 1.23490 0.30934 0.45483 0.48160 1.13294 0.85879 0.99413 1.01093 1.07563 1.15326 1.00642 0.39613 0.46084 0.35941 1.13256 0.85912 0.98054 0.85303 1.08963 1.24076 1.03990 0.26118 0.38101 0.37185 1.15913 0.83116 0.82281 0.71810 0.96070 0.99939 1.16036 0.16472 0.15165 0.44758 1.17437 0.81387 0.75644 0.47045 0.90242 0.92051 0.77922 -0.09932 -0.24324 0.21002 1.17439 0.81391 0.75486 0.58287 0.91077 0.94567 0.75175 0.10143 0.18075 0.22737 1.17445 0.81401 0.77417 0.32993 0.86978 0.85812 0.80473 -0.02565 -0.06552 0.17916 1.17444 0.81397 0.76077 0.59169 0.94673 0.93039 0.70855 0.09599 0.12820 0.19936 1.17450 0.81403 0.78853 0.24269 0.90651 0.84063 0.75340 0.05713 0.06665 0.17010 1.17444 0.81402 0.76145 0.55983 0.95854 0.90361 0.73064 0.15974 0.05794 0.21034 1.17441 0.81413 0.75767 0.52547 0.91178 0.94345 0.75339 -0.06198 0.12509 0.23513 1.17424 0.81429 0.73714 0.63441 0.81096 0.88256 0.97984 0.06138 0.07703 0.21599 1.17468 0.81397 0.81035 0.23910 0.80984 0.89035 0.72319 0.06331 0.12312 0.16688 0.50923 0.22755 0.50723 0.20595 0.50877 0.22152 0.51293 0.23901 0.48185 0.13595 0.50086 0.21447 0.50194 0.21426 0.46706 0.12934 0.46652 0.13210 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 27 S O O O O O O O N C C C C C C C C C H H H H H H H H H 1.122587 -0.401889 -0.272705 -0.551895 -0.448153 -0.480081 -0.448474 -0.209584 -0.415589 0.315258 -0.443755 0.286816 -0.350101 0.185840 -0.330539 -0.178546 -0.387842 0.185207 0.263220 0.286821 0.269709 0.248056 0.382200 0.284672 0.283791 0.403601 0.401375 0.00000 8.57499975e-02 6.75930943e-01 5.69589657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2180 1.7180 1.4478 2.2572 -136.8019 -106.8574 -114.5710 17.0301 12.9403 -7.8159 -17.3918 12.5527 4.8391 17.0301 12.9403 -7.8159 -40.6923 76.9012 49.6835 -15.2179 89.4188 39.5602 -45.1415 11.8952 -2.1032 -20.0301 -6562.8201 -2261.7712 -474.5823 -35.7837 534.3454 265.7344 -194.4274 363.4282 -216.9181 -1553.3115 -1035.2305 -509.5120 -138.5611 167.8503 18.4003 0 -1326.4067553 7.346E-9 2.091E-5 -12.9303632,9.3326272,3.597736,12.6614738,9.6207702,-5.8109558 C01 [X(C9H9N1O7S1)] 0.08575 0.6759309 0.5695897 @ 0.000034765 -0.000013656 0.000072423 -0.000003805 0.000028255 -0.000023839 0.000028948 -0.000028248 -0.000010952 -0.000071466 0.000021440 -0.000040200 0.000012632 -0.000016062 0.000006485 -0.000014290 -0.000025717 -0.000001055 0.000014778 0.000023388 -0.000008346 -0.000006288 -0.000006540 0.000006702 0.000025970 0.000005407 -0.000013798 0.000017732 -0.000024696 -0.000002796 -0.000013060 0.000017564 -0.000007664 0.000032690 -0.000041302 0.000007199 -0.000006104 -0.000001942 -0.000008471 -0.000063804 0.000025763 0.000031891 -0.000016427 0.000020689 -0.000011854 0.000013934 -0.000002204 -0.000001919 -0.000013098 -0.000004004 -0.000030495 0.000012260 0.000031501 0.000010479 -0.000001578 -0.000002863 0.000001827 -0.000001729 0.000001052 -0.000000661 0.000002126 0.000000662 -0.000004173 -0.000002473 0.000000845 -0.000004512 0.000005100 -0.000001315 -0.000000017 -0.000004212 -0.000001599 0.000021200 -0.000011875 0.000000401 0.000013322 0.000026836 0.000000040 -0.000004918 0.000002439 -0.000006859 0.000004141 266.16379999999987 AuxInfo=1/0/N:16,13,15,11,17,10,12,18,14,9,2,5,8,3;4,6,7,1/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1,14.1;2.1,3.1,4.3/rA:27S3O1O1OOO1O1O1NC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s1;;s1;s1;;;;s10;s2s11;s10;s3s9s10;s12;s13s15;s9;s5s8s17;s11;s13;s15;s16;s9;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000186339 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H9NO7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.16379999999987 0 1 AuxInfo=1/0/N:16,13,15,11,17,10,12,18,14,9,2,5,8,3;4,6,7,1/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1,14.1;2.1,3.1,4.3/rA:27S3O1O1OOO1O1O1NC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s1;;s1;s1;;;;s10;s2s11;s10;s3s9s10;s12;s13s15;s9;s5s8s17;s11;s13;s15;s16;s9;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13011.inp" -scrdir="/scratch/" chk=000186339-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 000186339 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 32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 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| 0.000097 0.000032 0.056464 0.017522 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.444482e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.1076573835 206 480 206 71 71 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 27 27 27 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 0 266.16379999999987 AuxInfo=1/0/N:16,13,15,11,17,10,12,18,14,9,2,5,8,3;4,6,7,1/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1,14.1;2.1,3.1,4.3/rA:27S3O1O1OOO1O1O1NC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s1;;s1;s1;;;;s10;s2s11;s10;s3s9s10;s12;s13s15;s9;s5s8s17;s11;s13;s15;s16;s9;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.111126 0.000000 7.108075 6.074057 0.000000 1.826655 2.711528 8.133135 0.000000 5.999624 6.308202 4.835211 6.701464 0.000000 1.617772 3.006946 6.364102 2.837617 4.502552 0.000000 1.608996 3.249261 8.282538 2.767242 7.260212 2.784988 0.000000 8.285077 8.371411 5.210954 8.954360 2.329776 6.814328 9.551539 0.000000 5.711784 5.228499 2.319182 6.658179 2.605672 4.617668 7.006798 3.669961 0.000000 4.841085 3.701919 2.430951 5.938037 4.766712 4.409716 5.980512 6.128189 2.458258 0.000000 3.565818 2.424149 3.689794 4.538536 4.644873 3.285255 4.850373 6.405765 2.939737 1.408469 0.000000 2.986304 1.366875 4.867295 3.969259 5.905742 3.378359 4.047999 7.790033 4.353872 2.454894 1.430262 0.000000 5.519236 4.183143 2.864445 6.715297 6.101524 5.370937 6.407856 7.331121 3.707486 1.423377 2.445763 2.817716 0.000000 5.886304 4.991293 1.273374 6.916524 3.978278 5.100053 7.105645 4.884337 1.378843 1.509583 2.568028 3.866189 2.504626 0.000000 3.992057 2.415052 5.106666 5.074128 7.023057 4.553839 4.642463 8.764705 5.166127 2.852838 2.482369 1.429869 2.446382 4.360296 0.000000 5.172250 3.688997 4.272291 6.354118 7.102481 5.431462 5.832762 8.558611 4.900801 2.469203 2.842448 2.446950 1.415756 3.822298 1.406386 0.000000 7.012489 6.645605 2.790104 7.874480 2.417696 5.773630 8.307873 2.457429 1.463427 3.822719 4.389118 5.810702 4.943810 2.461950 6.603549 6.233497 0.000000 7.135993 7.155157 4.290131 7.875311 1.402830 5.708927 8.419767 1.245017 2.485504 4.932883 5.169259 6.549501 6.175701 3.775072 7.527645 7.362364 1.518889 0.000000 3.377829 2.637183 4.060520 4.112598 3.888006 2.802558 4.852448 5.787871 2.707685 2.198943 1.094924 2.170002 3.455908 2.843298 3.457381 3.936207 4.057521 4.572314 0.000000 6.568561 5.277170 2.509594 7.792942 6.491855 6.314416 7.421424 7.411879 3.974735 2.162825 3.422702 3.912225 1.095019 2.651532 3.446373 2.194923 4.981813 6.344022 4.347144 0.000000 4.129038 2.636143 6.182980 5.100299 7.971933 5.020262 4.478867 9.796026 6.231443 3.946823 3.462398 2.177587 3.451998 5.454656 1.094553 2.193674 7.677832 8.554048 4.339654 4.373179 0.000000 6.049130 4.579235 4.921693 7.241159 8.113049 6.411435 6.523088 9.478213 5.845695 3.456863 3.936763 3.442752 2.177692 4.682120 2.171433 1.094432 7.112956 8.306399 5.030521 2.529871 2.535487 0.000000 4.881269 4.684242 3.245408 5.827671 2.117257 3.672885 6.187636 3.812572 1.022977 2.654705 2.655834 4.003009 4.004289 2.113785 5.000977 4.997078 2.133176 2.567794 2.169684 4.487353 6.004017 6.011486 0.000000 7.657722 7.313466 2.744357 8.686511 3.149036 6.413063 8.835398 2.772257 2.128368 4.183423 4.982559 6.358585 5.079735 2.760522 6.975697 6.426535 1.108082 2.141360 4.830919 4.914664 8.054991 7.198923 2.860156 0.000000 7.653064 7.059461 2.813995 8.350700 3.170800 6.515918 9.034436 2.757888 2.126765 4.192009 4.802489 6.223637 5.258423 2.787402 6.995762 6.575949 1.106852 2.142015 4.474347 5.222832 8.076691 7.427879 2.898662 1.760071 0.000000 2.290284 2.270576 7.725319 1.004304 6.723947 3.256392 3.431383 8.887445 6.416391 5.550791 4.149758 3.553655 6.305285 6.561525 4.672285 5.941477 7.656598 7.787488 3.763324 7.382177 4.728510 6.832338 5.685035 8.506870 8.019158 0.000000 6.390496 6.935642 5.816220 6.977232 0.994070 4.840973 7.592368 2.438713 3.599741 5.714631 5.484183 6.671920 7.054088 4.971644 7.843549 8.005947 3.292663 1.986248 4.653359 7.468048 8.748817 9.025737 3.060918 3.944436 3.968385 7.092605 0.000000 C9H9NO7S 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 0 266.16379999999987 AuxInfo=1/0/N:16,13,15,11,17,10,12,18,14,9,2,5,8,3;4,6,7,1/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1,13.1,14.1;2.1,3.1,4.3/rA:27S3O1O1OOO1O1O1NC3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;s1;;s1;s1;;;;s10;s2s11;s10;s3s9s10;s12;s13s15;s9;s5s8s17;s11;s13;s15;s16;s9;s17;s17;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4552888 0.2056406 0.1494847 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= 8515 NPrTT= 43769 LenC2= 7201 LenP2D= 22960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.39D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 202 202 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1325.61000700733 -1325.64444958576 -0.034442578430 -1319.73588569733 5.908563888433 -1325.59043508957 -5.854549392244 -1323.99706252940 1.593372560175 -1326.21009252089 -2.213029991489 -1324.06957079100 2.140521729889 -1325.73133358623 -1.661762795234 -1326.33694490549 -0.605611319260 -1326.31411905628 0.022825849215 -1326.35724327422 -0.043124217947 -1326.40485437934 -0.047611105120 -1326.40621793341 -0.001363554067 -1326.40652936793 -0.000311434519 -1326.40665305949 -0.000123691563 -1326.40666730535 -0.000014245862 -1326.40667393798 -0.000006632630 -1326.40676583633 -0.000091898341 -1326.40673964086 0.000026195466 -1326.40676664471 -0.000027003847 -1326.40676771450 -0.000001069794 -1326.40676822760 -0.000000513096 -1326.40676823560 -0.000000008000 -1326.40676830279 -0.000000067197 -1326.40676831082 -0.000000008025 -1326.40676831159 -0.000000000770 -1326.40676831165 -0.000000000057 -1326.40676831167 -0.000000000018 -1326.40676831165 0.000000000015 -1326.40676831 29 1.321287727847e+03 -5.929595080585e+03 1.877792927044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 402653184 MDV= 175201284 LenX= 175201284 LenY= 175158407 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746192. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.14D-14 1.19D-09 XBig12= 1.83D+03 2.68D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.14D-14 1.19D-09 XBig12= 9.18D+02 8.11D+00. 81 vectors produced by pass 2 Test12= 1.14D-14 1.19D-09 XBig12= 7.35D+00 5.20D-01. 81 vectors produced by pass 3 Test12= 1.14D-14 1.19D-09 XBig12= 9.33D-03 2.10D-02. 73 vectors produced by pass 4 Test12= 1.14D-14 1.19D-09 XBig12= 4.69D-06 2.00D-04. 17 vectors produced by pass 5 Test12= 1.14D-14 1.19D-09 XBig12= 4.30D-10 1.88D-06. 3 vectors produced by pass 6 Test12= 1.14D-14 1.19D-09 XBig12= 1.05D-13 6.48D-08. 1 vectors produced by pass 7 Test12= 1.14D-14 1.19D-09 XBig12= 2.01D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 418 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.889 -50.584 233.068 -4.402 -3.955 94.139 643.494 -297.240 801.824 -48.993 55.343 233.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1639.800S Mon Oct 9 16:39:52 2017 -88.32979 -18.84350 -18.83246 -18.82962 -18.82275 -18.82092 -18.79587 -18.75604 -14.05332 -10.07115 -10.02694 -10.00669 -9.97823 -9.96183 -9.95638 -9.95490 -9.95363 -9.95143 -7.92016 -5.94028 -5.93958 -5.93594 -1.04784 -1.03061 -0.97346 -0.97081 -0.96885 -0.94870 -0.93032 -0.87303 -0.81778 -0.74020 -0.70847 -0.70466 -0.64794 -0.61610 -0.59911 -0.58243 -0.55402 -0.52584 -0.50631 -0.49129 -0.47681 -0.47103 -0.46332 -0.44715 -0.44198 -0.43580 -0.42782 -0.42264 -0.41455 -0.40163 -0.38838 -0.37758 -0.37571 -0.37151 -0.36090 -0.35540 -0.34988 -0.32417 -0.31071 -0.30727 -0.30591 -0.29518 -0.27803 -0.27420 -0.27145 -0.26394 -0.25275 -0.24328 -0.22776 -0.20079 -0.12198 -0.10276 -0.07862 -0.07438 -0.04883 -0.01676 0.00427 0.00902 0.03770 0.05438 0.06745 0.07942 0.08328 0.10015 0.10993 0.12215 0.12533 0.13925 0.14597 0.16221 0.17305 0.17921 0.18652 0.19873 0.21479 0.22435 0.24013 0.24362 0.24953 0.26282 0.26724 0.27299 0.28746 0.30085 0.30662 0.32136 0.33021 0.33713 0.34464 0.35024 0.35392 0.36303 0.36936 0.37520 0.39210 0.40338 0.41640 0.42854 0.43760 0.43988 0.44488 0.45521 0.46231 0.47294 0.48049 0.50522 0.52441 0.54327 0.54671 0.55678 0.57142 0.57795 0.58620 0.59364 0.60202 0.61816 0.63283 0.63443 0.64178 0.65673 0.67652 0.69217 0.70217 0.71831 0.72178 0.73485 0.75658 0.76156 0.78178 0.79167 0.79993 0.80667 0.82092 0.83809 0.85811 0.87488 0.87571 0.88736 0.91483 0.92143 0.93176 0.97647 0.98611 0.99404 1.01512 1.04797 1.05434 1.07459 1.12616 1.17658 1.22098 1.25766 1.28624 1.31676 1.34094 1.40922 1.43168 1.52141 1.55737 1.64523 1.67030 1.69107 4.98198 5.00386 5.04272 7.08587 22.23630 22.35841 22.47366 22.49981 22.54668 22.56406 22.61408 22.64512 22.73190 31.47377 41.33723 41.35177 41.40360 41.41424 41.49788 41.50316 41.54036 191.28047 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 27 S O O O O O O O N C C C C C C C C C H H H H H H H H H 1.122463 -0.401885 -0.272701 -0.551870 -0.448170 -0.480077 -0.448435 -0.209595 -0.415551 0.315104 -0.443854 0.286850 -0.349990 0.185853 -0.330446 -0.178574 -0.387961 0.185251 0.263278 0.286828 0.269696 0.248086 0.382199 0.284690 0.283830 0.403612 0.401369 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 16 17 18 S O O O O O O O N C C C C C C C C C 1.122463 -0.401885 -0.272701 -0.148258 -0.046801 -0.480077 -0.448435 -0.209595 -0.033352 0.315104 -0.180576 0.286850 -0.063162 0.185853 -0.060751 0.069513 0.180559 0.185251 0.00000 8.25204185e-03 7.61286305e-01 4.57308866e-01 2.44888619e+02 -5.05835126e+01 2.33067539e+02 -4.40169082e+00 -3.95465156e+00 9.41392414e+01 -0.8937 0.0011 0.0013 0.0014 4.8313 6.1507 19.2107 22.8336 31.1135 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 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|A|A|A 19.1472 22.8311 31.0840 39.2286 55.4618 62.8971 72.9808 111.0942 120.4139 151.1441 165.5831 191.4725 224.4606 252.0641 262.8375 293.9794 305.0070 310.4224 326.5968 383.9627 396.7539 428.8663 458.4636 496.1706 514.2876 523.2114 545.2482 558.9751 588.4863 628.6293 652.9336 656.1756 676.5278 733.6236 780.4528 819.7917 844.9089 849.2448 903.3961 935.9854 949.9198 953.4180 978.7204 982.8976 1003.9788 1058.0860 1072.6475 1091.4981 1096.1692 1142.1521 1168.1926 1208.5179 1213.5501 1264.7743 1295.3445 1305.7550 1335.2717 1377.4863 1407.2445 1453.3124 1458.8974 1496.1441 1553.5183 1575.4948 1595.8951 1688.1796 2994.1081 3035.0100 3149.9902 3158.9876 3165.2549 3179.2672 3443.7697 3536.9936 3539.2910 7.3799 8.2571 10.6263 9.2784 7.2621 9.1403 6.7472 5.7632 4.1448 5.9233 7.0740 5.3431 3.7903 7.6603 4.3662 3.5950 3.8941 8.1876 2.4785 11.4617 6.2390 4.6389 4.9455 1.9267 8.8328 5.3260 4.3007 9.1686 6.1209 1.1528 1.4481 6.4979 1.9052 5.9927 7.2552 1.4403 9.9975 5.1975 1.8057 3.9681 1.6339 6.5460 2.0427 6.0191 1.3846 2.6240 2.0553 1.7338 1.2201 2.2673 1.2951 2.9474 1.0852 1.9723 1.3821 2.3286 1.7236 5.1029 3.9651 1.9840 1.1673 2.2092 6.0404 6.0848 7.3929 9.4830 1.0611 1.0987 1.0875 1.0922 1.0926 1.0995 1.0653 1.0778 1.0654 0.0016 0.0025 0.0060 0.0084 0.0132 0.0213 0.0212 0.0419 0.0354 0.0797 0.1143 0.1154 0.1125 0.2868 0.1777 0.1831 0.2134 0.4648 0.1558 0.9956 0.5786 0.5027 0.6124 0.2795 1.3764 0.8590 0.7533 1.6879 1.2489 0.2684 0.3637 1.6484 0.5138 1.9003 2.6037 0.5703 4.2050 2.2086 0.8683 2.0482 0.8687 3.5058 1.1528 3.4261 0.8223 1.7309 1.3933 1.2170 0.8638 1.7426 1.0413 2.5363 0.9416 1.8589 1.3664 2.3392 1.8106 5.7048 4.6265 2.4689 1.4637 2.9136 8.5892 8.8988 11.0936 15.9233 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