Gaussian 09 GINC-KIMIK2028 CBGUSER 000251502 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 186.10059999999993 0 1 AuxInfo=1/0/N:13,14,11,12,9,7,8,6,10,5,2,3,4,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,11.1,12.1,13.1/rA:21OO1O1O1NCC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3s4;s1;s6;s7;s5s6;s1s2s8;s7;s8;s11;s12s13;s6;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4932.inp" -scrdir="/scratch/" chk=000251502.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 6 10 10 5 5 9 7 9 15 8 11 10 12 16 17 13 18 14 19 14 20 21 1.4674 1.4219 1.1948 1.2175 1.2136 1.5074 1.5121 1.5313 1.1143 1.4156 1.3824 1.4826 1.3856 1.1167 1.1216 1.4092 1.0928 1.4079 1.091 1.3959 1.092 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 1 1 1 7 7 9 6 6 8 7 7 10 5 5 5 6 6 16 1 1 2 7 7 13 8 8 14 11 11 14 12 12 13 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 4 9 9 7 9 15 9 15 15 8 11 11 10 12 12 6 16 17 16 17 17 2 8 8 13 18 18 14 19 19 14 20 20 13 21 21 110.8367 125.9133 117.7131 116.3722 104.5415 104.9692 105.6129 114.5973 113.3467 112.6044 108.716 130.1162 121.1627 108.8105 121.2227 129.9638 113.0067 109.1571 109.5647 111.3831 109.2473 104.0979 117.9743 107.0757 134.9494 117.7257 121.1924 121.0806 117.771 121.1252 121.1036 121.2026 119.0409 119.7564 120.9141 119.2517 119.8337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 3 3 3 4 4 4 1 1 9 9 15 15 1 1 1 7 7 7 15 15 15 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 7 7 18 18 8 8 19 19 11 11 20 20 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 10 10 9 9 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 9 15 2 8 6 16 17 6 16 17 8 11 8 11 8 11 5 16 17 5 16 17 5 16 17 10 12 10 12 13 18 13 18 1 2 1 2 14 19 14 19 14 20 14 20 13 21 13 21 12 21 12 21 1.4261 -119.5361 121.266 178.8859 -1.3486 -5.04 119.4901 -127.1116 175.356 -60.1138 53.2844 -0.9571 178.2083 113.3874 -67.4472 -115.4639 63.7015 -162.0116 74.6809 -39.7622 83.8943 -39.4132 -153.8563 -47.6123 -170.9198 74.6371 0.18 179.6147 -179.0742 0.3606 -179.4204 0.154 -0.3441 179.2302 0.704 -179.5887 -178.6653 1.042 -0.0818 -179.926 179.2201 -0.6241 0.0671 179.9523 -179.5077 0.3775 -0.1945 -179.9678 179.6497 -0.1235 0.2057 179.9776 -179.6787 0.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 126 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25515 LenC2= 4514 LenP2D= 15943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.29D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00649 0.00835 0.01338 0.01469 0.01757 0.02030 0.02070 0.02078 0.02136 0.02166 0.02190 0.03925 0.04341 0.04707 0.04985 0.05984 0.06204 0.08732 0.09430 0.13020 0.13795 0.15959 0.15999 0.16026 0.16397 0.21114 0.21846 0.22108 0.22823 0.23298 0.24998 0.25189 0.26136 0.27384 0.28706 0.29820 0.31409 0.31610 0.32079 0.32393 0.33145 0.34201 0.34600 0.34697 0.34759 0.34871 0.37910 0.41172 0.41776 0.43482 0.45673 0.47092 0.48527 0.73631 0.97227 1.05635 RFO step: Lambda=-3.76232992D-08. 1 2 0.00064119 0.00000045 0.00000039 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.82687 2.72850 2.34145 2.43637 2.42221 2.88403 2.87651 2.91044 2.08514 2.67016 2.65971 2.80476 2.66367 2.08231 2.08536 2.67783 2.06656 2.66877 2.06861 2.68306 2.07007 2.06917 1.91896 2.18271 2.06646 2.03395 1.82464 1.82434 1.87999 2.03348 1.96079 1.92610 1.89585 2.28281 2.10440 1.92007 2.12830 2.23472 1.97144 1.85783 1.85346 1.96207 1.91939 1.89462 2.12256 1.86506 2.29557 2.05690 2.11533 2.11093 2.05488 2.10010 2.12819 2.11909 2.08159 2.08249 2.10271 2.09374 2.08671 0.01902 -2.12648 2.10788 3.13040 -0.01358 0.11481 2.27620 -1.99035 -3.03857 -0.87718 1.13946 -0.01751 3.10632 1.98563 -1.17373 -2.05119 1.07263 -2.91625 1.26406 -0.84911 1.36363 -0.73924 -2.85241 -0.89937 -3.00225 1.16777 0.00994 3.13799 -3.11603 0.01202 -3.13662 -0.00379 -0.01458 3.11825 0.00208 3.14097 -3.12492 0.01397 -0.00110 -3.13741 3.12434 -0.01197 0.00694 -3.14107 -3.12591 0.00926 -0.00662 -3.14115 3.12960 -0.00493 0.00373 3.13828 -3.13144 0.00312 -0.00005 0.00005 -0.00005 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00010 -0.00001 0.00000 0.00002 0.00017 0.00003 0.00004 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00005 -0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00007 0.00004 0.00003 0.00005 0.00011 0.00007 -0.00016 -0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00003 -0.00005 -0.00003 0.00003 0.00000 0.00008 -0.00002 0.00000 0.00002 0.00001 0.00004 -0.00006 0.00002 0.00006 -0.00008 -0.00002 -0.00002 0.00004 0.00000 -0.00005 0.00005 0.00025 0.00036 0.00030 0.00008 -0.00023 0.00105 0.00104 0.00109 0.00115 0.00113 0.00119 -0.00018 -0.00017 -0.00009 -0.00008 -0.00029 -0.00028 -0.00060 -0.00054 -0.00066 -0.00066 -0.00060 -0.00072 -0.00047 -0.00041 -0.00052 0.00005 0.00002 0.00004 0.00002 -0.00003 -0.00007 -0.00002 -0.00006 0.00011 -0.00025 0.00014 -0.00022 -0.00001 0.00001 -0.00004 -0.00002 0.00003 -0.00004 0.00006 -0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00003 -0.00004 0.00004 0.00003 -0.00011 0.00011 -0.00005 0.00002 0.00004 -0.00005 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00004 0.00005 0.00000 0.00000 -0.00004 0.00000 -0.00006 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00008 0.00012 -0.00004 0.00004 0.00001 0.00006 0.00001 0.00000 -0.00009 -0.00004 0.00007 -0.00003 0.00004 0.00002 -0.00006 0.00006 0.00000 0.00003 -0.00001 -0.00007 -0.00002 -0.00009 -0.00005 0.00014 0.00000 -0.00003 0.00002 -0.00001 -0.00012 0.00012 0.00002 0.00005 -0.00008 -0.00001 0.00010 -0.00009 -0.00003 -0.00006 0.00001 -0.00004 0.00006 0.00061 0.00065 0.00064 0.00059 0.00063 0.00061 -0.00001 0.00002 0.00003 0.00006 -0.00010 -0.00007 -0.00018 -0.00023 -0.00015 -0.00023 -0.00028 -0.00020 -0.00015 -0.00019 -0.00011 0.00004 0.00004 0.00001 0.00001 -0.00005 -0.00008 -0.00001 -0.00004 -0.00006 0.00005 -0.00006 0.00006 -0.00002 0.00001 -0.00003 0.00000 0.00004 0.00000 0.00007 0.00003 0.00005 0.00003 0.00002 0.00000 -0.00006 -0.00004 -0.00001 0.00000 -0.00027 0.00021 -0.00006 0.00003 0.00005 0.00012 0.00003 0.00006 -0.00003 -0.00001 0.00001 -0.00005 0.00004 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00015 0.00016 -0.00001 0.00009 0.00012 0.00014 -0.00016 -0.00002 -0.00011 -0.00006 0.00008 -0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00004 0.00000 0.00003 -0.00007 0.00005 -0.00011 -0.00005 0.00017 0.00002 0.00001 -0.00003 0.00001 -0.00005 0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00006 -0.00004 0.00022 0.00030 0.00031 0.00004 -0.00017 0.00166 0.00169 0.00173 0.00174 0.00176 0.00180 -0.00019 -0.00015 -0.00006 -0.00003 -0.00039 -0.00035 -0.00078 -0.00077 -0.00081 -0.00089 -0.00088 -0.00092 -0.00061 -0.00060 -0.00064 0.00009 0.00006 0.00005 0.00002 -0.00008 -0.00014 -0.00004 -0.00010 0.00005 -0.00019 0.00008 -0.00016 -0.00004 0.00002 -0.00007 -0.00002 0.00007 -0.00004 0.00013 0.00002 0.00006 0.00006 0.00001 0.00001 -0.00008 -0.00008 0.00003 0.00003 2.82660 2.72870 2.34139 2.43640 2.42226 2.88415 2.87654 2.91050 2.08512 2.67015 2.65972 2.80471 2.66371 2.08226 2.08536 2.67783 2.06656 2.66876 2.06861 2.68306 2.07007 2.06917 1.91894 2.18256 2.06662 2.03394 1.82473 1.82446 1.88013 2.03333 1.96077 1.92599 1.89578 2.28289 2.10438 1.92011 2.12830 2.23468 1.97148 1.85779 1.85346 1.96210 1.91931 1.89468 2.12244 1.86501 2.29573 2.05691 2.11534 2.11090 2.05489 2.10005 2.12823 2.11909 2.08162 2.08246 2.10270 2.09380 2.08667 0.01924 -2.12618 2.10819 3.13044 -0.01375 0.11647 2.27789 -1.98862 -3.03683 -0.87541 1.14126 -0.01770 3.10617 1.98556 -1.17375 -2.05159 1.07228 -2.91703 1.26329 -0.84991 1.36274 -0.74012 -2.85333 -0.89999 -3.00285 1.16713 0.01003 3.13805 -3.11598 0.01204 -3.13670 -0.00393 -0.01462 3.11815 0.00213 3.14077 -3.12483 0.01380 -0.00113 -3.13739 3.12427 -0.01199 0.00701 -3.14112 -3.12578 0.00927 -0.00656 -3.14109 3.12961 -0.00492 0.00364 3.13820 -3.13141 0.00315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000014 0.004205 0.000641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.103562e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 6 10 10 5 5 9 7 9 15 8 11 10 12 16 17 13 18 14 19 14 20 21 1.4959 1.4439 1.239 1.2893 1.2818 1.5262 1.5222 1.5401 1.1034 1.413 1.4075 1.4842 1.4096 1.1019 1.1035 1.417 1.0936 1.4123 1.0947 1.4198 1.0954 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 3 3 4 1 1 1 7 7 9 6 6 8 7 7 10 5 5 5 6 6 16 1 1 2 7 7 13 8 8 14 11 11 14 12 12 13 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 4 9 9 7 9 15 9 15 15 8 11 11 10 12 12 6 16 17 16 17 17 2 8 8 13 18 18 14 19 19 14 20 20 13 21 21 109.9482 125.06 118.3992 116.537 104.544 104.5271 107.7157 116.5101 112.3452 110.3572 108.6239 130.7952 120.5733 110.0121 121.9428 128.0398 112.955 106.4459 106.1955 112.4184 109.9727 108.5538 121.6136 106.8599 131.5263 117.8514 121.1994 120.9472 117.7357 120.3271 121.9364 121.415 119.2661 119.3179 120.4764 119.9626 119.5597 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 3 3 3 4 4 4 1 1 9 9 15 15 1 1 1 7 7 7 15 15 15 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 7 7 18 18 8 8 19 19 11 11 20 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 6 6 6 10 10 9 9 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 9 15 2 8 6 16 17 6 16 17 8 11 8 11 8 11 5 16 17 5 16 17 5 16 17 10 12 10 12 13 18 13 18 1 2 1 2 14 19 14 19 14 20 14 20 13 21 13 21 12 21 12 1.0898 -121.8384 120.7728 179.3586 -0.7778 6.5781 130.4168 -114.0386 -174.0972 -50.2585 65.2861 -1.0034 177.9788 113.7681 -67.2497 -117.5248 61.4574 -167.0888 72.4253 -48.6503 78.1303 -42.3556 -163.4312 -51.5303 -172.0162 66.9082 0.5696 179.7936 -178.5355 0.6885 -179.7152 -0.2171 -0.8355 178.6626 0.1194 179.9642 -179.0445 0.8003 -0.0629 -179.7602 179.0113 -0.686 0.3979 -179.9703 -179.1016 0.5303 -0.3795 -179.9746 179.3127 -0.2824 0.2135 179.8103 -179.4181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10059999999993 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0.12312 0.00236 -0.00308 -0.00329 -0.02795 0.02680 0.00767 0.00667 -0.07685 -0.00664 0.01713 -0.04525 -0.05293 0.08826 -0.08943 -0.18266 -0.02300 -0.00149 -0.03816 0.02420 -0.08315 -0.13337 0.67873 0.95796 0.06459 0.26620 -0.02622 -0.56251 -0.00157 -0.79451 0.12238 0.01326 0.00307 -0.04042 0.01882 -0.01020 0.00083 0.00852 0.00672 0.00563 0.00020 -0.00287 0.01287 0.00080 0.00129 -0.00051 -0.00310 -0.00058 -0.00006 0.00007 -0.00021 -0.00046 0.00004 0.00173 0.00061 -0.00027 -0.00131 -0.00039 0.00161 0.00196 0.00140 -0.00088 0.00080 0.01828 0.00223 0.00999 -0.00466 0.00035 -0.00250 -0.00630 -0.00419 0.00587 0.00075 -0.00255 0.00964 -0.00344 -0.01141 0.03189 -0.00146 -0.03104 0.04585 0.04827 -0.07334 0.03315 0.05938 -0.01834 -0.09063 0.03039 -0.11728 0.11326 0.02790 -0.00938 -0.00475 0.02307 -0.01356 0.00078 0.00307 0.02980 -0.00038 -0.00080 0.00835 -0.00519 -0.02870 0.28249 -0.61942 0.09793 0.23930 -0.37316 -0.49294 -0.01615 0.02354 -0.42801 0.00512 -0.14894 0.26369 0.07497 -0.63553 -0.86616 -0.26089 -0.37074 0.36054 0.05836 -0.51837 -0.24701 0.46073 -0.40329 0.01486 0.30532 -0.34585 -1.42228 -0.11022 0.24754 -2.35850 0.00101 0.37999 -0.26962 -0.88777 -0.03930 -0.17217 0.99813 1.02249 0.43604 0.31631 0.16255 0.24294 -0.35337 0.33516 0.07402 1.14520 0.74615 -1.21996 1.18684 -2.96023 0.28514 1.32763 0.41058 -0.38000 -0.14727 -0.35348 0.29352 -0.01310 -0.04991 -0.10823 0.17626 0.14982 -0.57289 -0.00975 -0.86516 -0.16249 0.68530 0.79123 -0.08955 0.22586 0.47623 0.93052 0.57704 -2.19773 -2.56139 0.18841 -1.22997 -0.04268 2.16668 0.39026 2.57650 -0.19878 -0.30081 -0.08003 -0.08460 -0.06687 0.04616 0.04107 -0.11205 -0.04972 -0.05614 -0.01584 0.06863 -0.02645 -0.00272 0.00554 0.02921 0.02172 -0.01080 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13244 0.85921 0.95475 0.90351 1.10410 1.04515 1.26190 0.28426 0.24998 0.44726 1.13246 0.85918 0.97808 0.82679 1.27751 1.10510 1.02603 0.41237 0.19659 0.34498 1.13259 0.85894 0.98074 0.91452 1.18539 1.17806 0.99029 0.36984 0.33482 0.24052 1.13262 0.85891 0.98515 0.90804 0.98512 1.28945 1.07056 0.24252 0.39442 0.29170 1.15955 0.83066 0.91481 0.50229 0.98532 1.02027 0.96906 0.16670 0.18467 0.11797 1.17438 0.81396 0.74211 0.60815 0.91355 0.71205 0.95050 0.02496 0.03869 0.20111 1.17434 0.81380 0.75724 0.40537 0.88970 0.94570 0.77920 -0.11834 -0.12306 0.17309 1.17427 0.81384 0.74991 0.47063 0.93470 0.89349 0.81587 -0.08088 -0.04315 0.22041 1.17434 0.81410 0.74514 0.63305 0.90223 0.80043 0.93518 0.15798 0.10623 0.15052 1.17454 0.81380 0.80393 0.20978 0.80530 0.92785 0.75671 0.16174 0.09179 0.14841 1.17434 0.81401 0.75217 0.55472 0.93224 0.93954 0.76541 0.09794 0.13902 0.21826 1.17437 0.81399 0.75553 0.55333 0.92871 0.94339 0.74981 0.10408 0.13159 0.20904 1.17441 0.81409 0.75958 0.52010 0.91450 0.94960 0.74489 -0.01443 0.13270 0.22003 1.17439 0.81414 0.75742 0.52135 0.94375 0.91335 0.76100 0.14331 -0.04003 0.22687 0.50395 0.20531 0.49919 0.22108 0.49530 0.20197 0.51122 0.20086 0.51279 0.21541 0.51589 0.24160 0.51627 0.24086 2.5576 -2.6143 -0.2886 3.6687 -76.6006 -95.4272 -80.0113 -12.7188 -2.6624 -0.4778 7.4124 -11.4141 4.0017 -12.7188 -2.6624 -0.4778 31.9149 -6.4790 11.5008 7.6627 33.4594 9.2573 -14.3680 23.1511 4.2890 5.3061 -1962.0014 -1401.7374 -182.2166 -277.1608 -133.9246 -268.1962 -5.3217 -54.1235 -10.9312 -588.6340 -406.2975 -249.4674 -25.8943 -12.9660 -54.1904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:13,14,11,12,9,7,8,6,10,5,2,3,4,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,11.1,12.1,13.1/rA:21OO1O1O1NCC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3s4;s1;s6;s7;s5s6;s1s2s8;s7;s8;s11;s12s13;s6;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344248 0.000000 4.191446 6.323928 0.000000 4.787607 6.842710 2.281173 0.000000 3.787091 5.919801 1.289271 1.281778 0.000000 1.495918 3.582920 2.758550 3.721402 2.556294 0.000000 2.387146 3.586915 3.277173 4.432860 3.311479 1.522185 0.000000 2.351744 2.485257 4.654495 5.572965 4.531575 2.384814 1.412987 0.000000 2.401170 4.492480 2.421376 2.391673 1.526165 1.540138 2.604212 3.501450 0.000000 1.443859 1.239042 5.120837 5.781605 4.788183 2.407547 2.373775 1.484214 3.440877 0.000000 3.775393 4.871073 3.194345 4.588357 3.555252 2.664115 1.407458 2.449604 3.419199 3.707410 0.000000 3.727046 3.179509 5.695890 6.647331 5.663304 3.735965 2.467968 1.409554 4.773648 2.601548 2.874713 0.000000 4.737917 5.244313 4.555409 5.826979 4.894543 3.895307 2.419191 2.788472 4.692523 4.258353 1.417048 2.458512 0.000000 4.725170 4.564229 5.637534 6.739655 5.796620 4.314351 2.814842 2.415402 5.248868 3.839206 2.474124 1.412252 1.419816 0.000000 2.111831 4.237400 2.557734 3.994940 2.753661 1.103411 2.193554 3.134261 2.184466 3.131916 3.053605 4.420746 4.342521 4.895143 0.000000 2.774677 4.427833 3.156932 2.587318 2.120281 2.209221 2.794801 3.455004 1.101909 3.469436 3.547950 4.573597 4.621567 5.051365 3.112915 0.000000 2.538279 4.685658 3.062179 2.685837 2.118119 2.179646 3.518683 4.239611 1.103527 3.810590 4.461451 5.585721 5.740738 6.212374 2.568749 1.790479 0.000000 4.332517 5.768985 2.473520 4.087365 3.108456 2.976402 2.184370 3.446840 3.447904 4.557168 1.093575 3.968187 2.190375 3.466406 3.127572 3.723421 4.476559 0.000000 4.233649 3.019481 6.719898 7.565556 6.611165 4.558611 3.455373 2.177922 5.587847 2.885615 3.969139 1.094661 3.461988 2.197333 5.255052 5.323147 6.297436 5.062584 0.000000 5.778402 6.334079 4.976246 6.285102 5.447978 4.818119 3.413617 3.883838 5.496062 5.352732 2.173870 3.443935 1.095432 2.176921 5.169638 5.423093 6.573387 2.515015 4.362198 0.000000 5.758246 5.326706 6.643914 7.722441 6.827378 5.408017 3.909629 3.414993 6.317025 4.761123 3.457700 2.176693 2.179153 1.094957 5.973994 6.057188 7.286225 4.360584 2.538244 2.496380 0.000000 1.0466494 0.5288158 0.3771557 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25515 LenC2= 4507 LenP2D= 15861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.74D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -701.515498317666 -700.897527281443 0.617971036223 -699.320190831496 1.577336449947 -701.599269687022 -2.279078855526 -701.796660923075 -0.197391236053 -701.696137275236 0.100523647838 -701.843378074274 -0.147240799037 -701.854688361801 -0.011310287528 -701.855256078470 -0.000567716669 -701.855371705227 -0.000115626756 -701.855382306642 -0.000010601416 -701.855398583685 -0.000016277043 -701.855404973679 -0.000006389994 -701.855407729334 -0.000002755654 -701.855398556494 0.000009172840 -701.855397596987 0.000000959507 -701.855398757887 -0.000001160900 -701.855398742125 0.000000015762 -701.855398775115 -0.000000032990 -701.855398775911 -0.000000000796 -701.855398776003 -0.000000000092 -701.855398776020 -0.000000000017 -701.855398776044 -0.000000000024 -701.855398776 23 6.996926270221e+02 -3.365897710052e+03 1.102198399541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00623954e+00 -1.02853090e+00 -1.13530404e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.011801632 0.001200734 0.000990831 0.033344608 0.067531855 -0.012723702 0.031799798 -0.054391897 0.076572497 -0.072779742 -0.022836154 -0.062431631 0.031646171 0.065417767 -0.015570180 -0.004402863 -0.003497782 0.008786679 -0.002783255 0.013606494 0.003163306 -0.016148801 0.000341233 0.003043544 -0.000179144 0.025909723 -0.011131977 -0.017330400 -0.049343502 0.008518488 -0.001833803 -0.015892643 0.002040778 0.014295283 0.002483153 -0.003450745 -0.003681834 -0.013543759 0.001363990 0.013483957 0.006278301 -0.003174923 0.000417890 -0.004854435 -0.007554106 -0.002327305 -0.005777098 0.007448111 0.002757192 -0.011461848 0.004306074 0.000165447 -0.000305642 0.000490356 0.001355549 0.002282226 -0.000379555 0.001208093 -0.002041626 0.000028931 0.002794791 -0.001105099 -0.000336766 0.076572497 0.024070330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -701.875720128434 -701.875787913600 -0.000067785166 -701.875785414123 0.000002499477 -701.875788049452 -0.000002635329 -701.875788172739 -0.000000123287 -701.875822308663 -0.000034135923 -701.875820086757 0.000002221905 -701.875822463628 -0.000002376871 -701.875822561498 -0.000000097870 -701.875822590573 -0.000000029074 -701.875822592086 -0.000000001513 -701.875822592113 -0.000000000028 -701.875822592143 -0.000000000030 -701.875822592145 -0.000000000003 -701.875822592 14 6.987801581123e+02 -3.339310721522e+03 1.089555951480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.830926 -18.830597 -18.823636 -18.778358 -14.236026 -10.045321 -10.008537 -9.992034 -9.957355 -9.951568 -9.945227 -9.944131 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0.859350 0.883676 0.900068 0.917997 0.951711 0.962470 0.986424 1.000778 1.017477 1.075204 1.118135 1.124931 1.172469 1.200618 1.241884 1.282859 1.371697 1.426908 1.570040 1.656175 1.669232 1.733143 22.249959 22.454423 22.487899 22.532881 22.549058 22.581276 22.644298 22.664949 22.759146 31.212142 41.419792 41.494763 41.500665 41.535298 29.116697 29.116760 29.116121 29.116823 22.048451 15.955869 15.957875 15.955472 15.952688 15.951645 15.954735 15.956010 15.954569 15.956090 2.517028 2.438964 2.830153 2.701805 1.590900 1.761632 1.716833 1.696512 1.950254 1.629161 1.864945 1.921792 1.463483 1.547302 1.861072 1.931676 1.687537 2.054478 1.421019 1.528018 1.409259 1.353700 1.535039 2.198909 1.446827 1.168487 1.530739 1.750666 1.999338 2.477834 2.325392 2.217236 2.438311 1.293909 1.581733 2.438331 2.780807 1.799114 1.434900 1.969716 2.552459 2.629492 1.606279 1.770450 1.666275 1.645351 1.614527 1.755473 1.254675 2.148925 1.555420 1.627096 2.046886 1.366490 1.764400 1.779394 1.831881 1.784564 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0.64797 0.66496 0.67348 0.68794 0.70202 0.74710 0.76075 0.76888 0.79150 0.80490 0.82814 0.84043 0.85935 0.88368 0.90007 0.91800 0.95171 0.96247 0.98642 1.00078 1.01748 1.07520 1.11814 1.12493 1.17247 1.20062 1.24188 1.28286 1.37170 1.42691 1.57004 1.65618 1.66923 1.73314 22.24996 22.45442 22.48790 22.53288 22.54906 22.58128 22.64430 22.66495 22.75915 31.21214 41.41979 41.49476 41.50067 41.53530 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83093 -18.83060 -18.82364 -18.77836 -14.23603 -10.04532 -10.00854 -9.99203 -9.95735 -9.95157 -9.94523 -9.94413 -9.94218 -9.94126 -1.13980 -1.02034 -0.98640 -0.96019 -0.82052 -0.78706 -0.73139 -0.71974 -0.67122 -0.60664 -0.58829 -0.56361 -0.54143 -0.51525 -0.50228 -0.48723 -0.47109 -0.46696 -0.44659 -0.43999 -0.42450 -0.41569 -0.39370 -0.38941 -0.38174 -0.35455 -0.35185 -0.33787 -0.33049 -0.29803 -0.28727 -0.27043 -0.26812 -0.26334 -0.25906 -0.24572 -0.15279 -0.10643 -0.07486 -0.01896 -0.00553 0.05426 0.06816 0.07749 0.08517 0.09577 0.10031 0.11323 0.11616 0.12581 0.13201 0.13719 0.15601 0.16496 0.18922 0.19371 0.19976 0.21315 0.23228 0.23939 0.24466 0.25122 0.25362 0.27127 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0.33599 0.05000 0.40681 0.70574 0.06709 -0.11921 -0.38097 1.35694 0.46120 0.28379 0.17257 -0.30485 0.03654 -0.47600 0.25793 0.63303 1.07215 -1.54598 1.63975 -1.85257 1.63893 -1.47051 0.34328 -0.43211 0.25481 -0.41222 0.30344 -0.06983 -0.11493 -0.25874 0.01727 0.12369 -0.42975 0.15461 -0.61100 -0.45931 -0.82764 0.71010 -0.14289 0.38077 0.34680 1.03060 -0.70816 3.22743 0.07586 0.01332 -1.36995 -0.01590 2.08979 0.26486 2.61359 -0.22997 -0.20553 -0.12772 0.03112 -0.06833 0.04150 0.04730 -0.10404 -0.04749 -0.05440 -0.01914 0.07459 -0.02596 0.00000 0.00567 0.01697 -0.02086 0.01403 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13249 0.85917 0.95758 0.91466 1.09001 1.03568 1.25895 0.29065 0.26135 0.44953 1.13255 0.85911 0.98157 0.85045 1.24959 1.09797 1.02218 0.41229 0.22860 0.35893 1.13276 0.85883 0.99065 0.93859 1.14671 1.18674 0.95338 0.38542 0.36728 0.24705 1.13279 0.85879 0.99502 0.93042 0.97388 1.27366 1.03283 0.28214 0.40580 0.28777 1.15974 0.83058 0.91214 0.57723 0.95705 0.99460 0.93922 0.20744 0.18281 0.09831 1.17441 0.81395 0.74262 0.61940 0.90681 0.70004 0.95458 0.02287 0.04227 0.19514 1.17436 0.81384 0.75539 0.42665 0.88495 0.93795 0.77732 -0.11896 -0.12619 0.17280 1.17430 0.81386 0.75028 0.48288 0.92871 0.89160 0.81033 -0.08139 -0.05685 0.22513 1.17437 0.81409 0.74987 0.62181 0.91052 0.76912 0.94930 0.15518 0.07816 0.15993 1.17463 0.81383 0.80266 0.24729 0.78881 0.91702 0.74171 0.15613 0.08336 0.15793 1.17437 0.81403 0.75258 0.56387 0.92650 0.92870 0.76335 0.09940 0.13551 0.22372 1.17440 0.81401 0.75608 0.56120 0.91872 0.94112 0.74511 0.10573 0.12487 0.21036 1.17445 0.81412 0.76004 0.52962 0.90694 0.94359 0.74060 -0.01423 0.13037 0.22252 1.17442 0.81416 0.75758 0.53286 0.93789 0.90767 0.75566 0.14037 -0.03589 0.22945 0.50744 0.20021 0.50473 0.21232 0.50299 0.19479 0.51075 0.20738 0.51033 0.21736 0.51406 0.24577 0.51399 0.24436 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C H H H H H H H -0.250083 -0.193229 -0.207416 -0.173098 0.140897 -0.172101 0.301906 0.061158 -0.382348 0.116620 -0.382041 -0.351590 -0.208015 -0.214173 0.292345 0.282948 0.302220 0.281872 0.272308 0.240171 0.241648 0.00000 9.02301465e-01 -1.01028198e+00 -4.04315342e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2934 -2.5679 -0.1028 3.4445 -75.5902 -96.5878 -81.0906 -14.3017 -2.7065 -0.8019 8.8327 -12.1649 3.3323 -14.3017 -2.7065 -0.8019 23.4479 -6.9878 14.4648 7.3444 32.1750 9.0066 -13.8061 24.2834 6.9764 6.0374 -1951.1134 -1449.2718 -200.6516 -296.4301 -133.4570 -297.1944 -10.2203 -60.9527 -15.0593 -608.7126 -419.3568 -262.1783 -26.5010 -17.0433 -62.1998 0 -701.8758226 5.288E-9 2.939E-5 6.566862,-9.0443245,2.4774626,-10.632988,-2.0122027,-0.5962099 C01 [X(C9H7N1O4)] 0.9023015 -1.010282 -0.0404315 @ -0.000058584 -0.000045642 0.000023188 -0.000033946 -0.000041477 0.000022913 -0.000020670 -0.000039004 -0.000003849 -0.000018117 -0.000021964 -0.000014040 0.000028093 0.000062273 0.000023558 0.000026742 0.000100795 -0.000003691 -0.000010323 -0.000003675 0.000006014 -0.000051179 0.000002532 0.000021645 -0.000008432 -0.000008323 -0.000017488 0.000113804 0.000037832 -0.000048082 0.000019462 -0.000010910 -0.000005527 0.000033576 -0.000034366 -0.000006975 -0.000025810 -0.000012727 -0.000003716 0.000008475 0.000024130 -0.000000143 -0.000002251 -0.000005946 -0.000012213 -0.000004737 0.000007267 0.000007877 0.000012505 0.000006646 0.000000832 -0.000005129 0.000001835 0.000003745 -0.000006764 0.000004433 0.000002617 0.000005023 -0.000004010 -0.000001112 -0.000001739 -0.000019697 0.000004447 186.10059999999993 AuxInfo=1/0/N:13,14,11,12,9,7,8,6,10,5,2,3,4,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,11.1,12.1,13.1/rA:21OO1O1O1NCC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3s4;s1;s6;s7;s5s6;s1s2s8;s7;s8;s11;s12s13;s6;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000251502 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H7NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:13,14,11,12,9,7,8,6,10,5,2,3,4,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,11.1,12.1,13.1/rA:21OO1O1O1NCC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3s4;s1;s6;s7;s5s6;s1s2s8;s7;s8;s11;s12s13;s6;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3019.inp" -scrdir="/scratch/" chk=000251502-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000201 0.000055 0.172917 0.034377 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.060715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 849.0987998043 154 364 154 50 50 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 21 21 21 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 0 186.10059999999993 AuxInfo=1/0/N:13,14,11,12,9,7,8,6,10,5,2,3,4,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,11.1,12.1,13.1/rA:21OO1O1O1NCC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3s4;s1;s6;s7;s5s6;s1s2s8;s7;s8;s11;s12s13;s6;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344248 0.000000 4.191446 6.323928 0.000000 4.787606 6.842709 2.281174 0.000000 3.787090 5.919801 1.289272 1.281778 0.000000 1.495917 3.582919 2.758551 3.721402 2.556294 0.000000 2.387146 3.586915 3.277173 4.432860 3.311480 1.522185 0.000000 2.351744 2.485257 4.654495 5.572965 4.531575 2.384814 1.412987 0.000000 2.401170 4.492480 2.421377 2.391674 1.526165 1.540138 2.604212 3.501450 0.000000 1.443859 1.239042 5.120837 5.781605 4.788183 2.407547 2.373775 1.484214 3.440876 0.000000 3.775394 4.871073 3.194345 4.588358 3.555253 2.664115 1.407458 2.449604 3.419199 3.707410 0.000000 3.727047 3.179509 5.695890 6.647332 5.663305 3.735965 2.467968 1.409555 4.773649 2.601548 2.874714 0.000000 4.737916 5.244313 4.555408 5.826979 4.894543 3.895307 2.419190 2.788472 4.692522 4.258352 1.417047 2.458513 0.000000 4.725170 4.564228 5.637533 6.739655 5.796620 4.314351 2.814842 2.415402 5.248868 3.839205 2.474123 1.412252 1.419816 0.000000 2.111830 4.237399 2.557734 3.994939 2.753660 1.103411 2.193555 3.134261 2.184465 3.131916 3.053605 4.420746 4.342521 4.895142 0.000000 2.774676 4.427833 3.156933 2.587318 2.120281 2.209221 2.794801 3.455003 1.101909 3.469435 3.547951 4.573597 4.621567 5.051365 3.112915 0.000000 2.538279 4.685657 3.062179 2.685837 2.118118 2.179646 3.518683 4.239611 1.103526 3.810589 4.461451 5.585721 5.740737 6.212373 2.568749 1.790479 0.000000 4.332516 5.768984 2.473520 4.087366 3.108456 2.976401 2.184370 3.446839 3.447904 4.557167 1.093575 3.968188 2.190374 3.466406 3.127572 3.723422 4.476558 0.000000 4.233648 3.019481 6.719898 7.565556 6.611165 4.558611 3.455372 2.177922 5.587847 2.885615 3.969139 1.094660 3.461988 2.197334 5.255052 5.323147 6.297435 5.062583 0.000000 5.778402 6.334078 4.976246 6.285102 5.447978 4.818118 3.413617 3.883838 5.496062 5.352732 2.173869 3.443935 1.095432 2.176920 5.169638 5.423093 6.573386 2.515015 4.362198 0.000000 5.758246 5.326705 6.643913 7.722441 6.827378 5.408017 3.909629 3.414993 6.317025 4.761123 3.457700 2.176693 2.179154 1.094957 5.973994 6.057188 7.286224 4.360584 2.538244 2.496380 0.000000 C9H7NO4 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 0 186.10059999999993 AuxInfo=1/0/N:13,14,11,12,9,7,8,6,10,5,2,3,4,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,11.1,12.1,13.1/rA:21OO1O1O1NCC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3s4;s1;s6;s7;s5s6;s1s2s8;s7;s8;s11;s12s13;s6;s9;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0466495 0.5288158 0.3771557 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25515 LenC2= 4507 LenP2D= 15861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.74D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -701.512746938651 -700.827220601465 0.685526337187 -699.276680620360 1.550539981105 -701.585191715483 -2.308511095123 -701.776605827857 -0.191414112375 -701.597139959699 0.179465868158 -701.853898054661 -0.256758094961 -701.870807727430 -0.016909672770 -701.875083976415 -0.004276248985 -701.875637713468 -0.000553737053 -701.875689426797 -0.000051713329 -701.875707768957 -0.000018342159 -701.875719690654 -0.000011921698 -701.875724512061 -0.000004821407 -701.875833059432 -0.000108547371 -701.875826519812 0.000006539620 -701.875833267508 -0.000006747696 -701.875833466504 -0.000000198995 -701.875833557828 -0.000000091325 -701.875833567175 -0.000000009346 -701.875833567879 -0.000000000704 -701.875833567926 -0.000000000046 -701.875833567934 -0.000000000009 -701.875833568 23 6.987800545739e+02 -3.339310488757e+03 1.089555800811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096368. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.88D-15 1.52D-09 XBig12= 2.91D+02 1.10D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.88D-15 1.52D-09 XBig12= 1.86D+02 3.32D+00. 63 vectors produced by pass 2 Test12= 7.88D-15 1.52D-09 XBig12= 5.56D-01 1.25D-01. 63 vectors produced by pass 3 Test12= 7.88D-15 1.52D-09 XBig12= 3.47D-04 1.99D-03. 56 vectors produced by pass 4 Test12= 7.88D-15 1.52D-09 XBig12= 1.01D-07 3.44D-05. 8 vectors produced by pass 5 Test12= 7.88D-15 1.52D-09 XBig12= 8.97D-12 2.91D-07. 3 vectors produced by pass 6 Test12= 7.88D-15 1.52D-09 XBig12= 2.11D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 319 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.260 -1.569 130.018 5.959 -4.502 67.799 274.614 -16.307 273.192 6.961 -30.407 156.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT894.700S Fri Feb 9 05:35:30 2018 -18.83091 -18.83060 -18.82364 -18.77836 -14.23602 -10.04533 -10.00854 -9.99203 -9.95736 -9.95158 -9.94523 -9.94414 -9.94219 -9.94126 -1.13980 -1.02035 -0.98640 -0.96020 -0.82053 -0.78706 -0.73139 -0.71974 -0.67123 -0.60665 -0.58829 -0.56362 -0.54144 -0.51524 -0.50227 -0.48724 -0.47109 -0.46696 -0.44659 -0.43999 -0.42450 -0.41569 -0.39370 -0.38941 -0.38174 -0.35456 -0.35186 -0.33787 -0.33049 -0.29803 -0.28726 -0.27043 -0.26812 -0.26334 -0.25906 -0.24572 -0.15279 -0.10643 -0.07486 -0.01897 -0.00553 0.05426 0.06815 0.07748 0.08516 0.09576 0.10031 0.11323 0.11616 0.12581 0.13201 0.13719 0.15601 0.16495 0.18921 0.19371 0.19975 0.21315 0.23227 0.23934 0.24462 0.25121 0.25361 0.27123 0.28585 0.29033 0.31451 0.31886 0.32663 0.33314 0.34589 0.35928 0.36896 0.37880 0.38587 0.39059 0.39986 0.41656 0.42053 0.44333 0.45307 0.47342 0.48747 0.48919 0.51846 0.52351 0.52931 0.56381 0.57985 0.59190 0.60712 0.61820 0.64796 0.66498 0.67350 0.68795 0.70202 0.74710 0.76073 0.76885 0.79151 0.80489 0.82814 0.84043 0.85934 0.88367 0.90006 0.91800 0.95168 0.96246 0.98640 1.00078 1.01749 1.07517 1.11812 1.12491 1.17246 1.20061 1.24187 1.28285 1.37170 1.42689 1.57005 1.65617 1.66925 1.73317 22.24995 22.45442 22.48790 22.53288 22.54905 22.58127 22.64429 22.66494 22.75914 31.21214 41.41980 41.49476 41.50067 41.53529 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 O O O O N C C C C C C C C C H H H H H H H -0.250022 -0.193183 -0.207435 -0.173098 0.140904 -0.172166 0.301794 0.061255 -0.382351 0.116495 -0.381997 -0.351598 -0.208032 -0.214186 0.292381 0.282940 0.302222 0.281903 0.272320 0.240190 0.241664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N C C C C C C C C C -0.250022 -0.193183 -0.207435 -0.173098 0.140904 0.120215 0.301794 0.061255 0.202812 0.116495 -0.100094 -0.079279 0.032158 0.027478 0.00000 4.23802147e-01 1.28336111e+00 9.95554093e-02 1.38259752e+02 -1.56898335e+00 1.30017902e+02 5.95885739e+00 -4.50241439e+00 6.77986858e+01 -4.8906 0.0004 0.0009 0.0010 4.1764 8.7530 21.8075 59.2615 93.5037 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 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