Gaussian 09 GINC-KIMIK2026 CBGUSER 000271736 EM64L-G09RevD.01 15-Mar-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 143.014161 0 1 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/CRV:5.1,9.4/rA:18P4OOOO1CCCCHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s4;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26871.inp" -scrdir="/scratch/" chk=000271736.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 000271736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 (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 1 1 1 1 2 3 4 6 6 6 7 7 8 8 8 9 9 9 2 3 4 5 6 7 9 7 8 10 11 12 13 14 15 16 17 18 1.6585 1.6604 1.6437 1.4633 1.4509 1.445 1.4478 1.5491 1.5186 1.1154 1.1073 1.1066 1.0988 1.095 1.1019 1.0994 1.0994 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 2 2 2 7 7 8 3 3 3 6 6 11 6 6 6 13 13 14 4 4 4 16 16 17 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 6 7 9 7 8 10 8 10 10 6 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 98.0451 101.0109 118.7175 101.0823 117.9852 116.6109 111.3003 109.7775 115.3268 107.546 107.6458 103.6698 113.4461 112.1568 111.7047 108.817 107.3013 104.2781 113.0697 113.6193 109.2009 112.7044 112.056 110.1213 107.901 105.9929 107.7656 113.2934 103.0811 108.2524 110.3485 111.19 110.3766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 2 2 2 8 8 8 10 10 10 2 2 2 7 7 7 10 10 10 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 2 2 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 7 7 7 9 9 9 7 8 10 6 11 12 16 17 18 3 11 12 3 11 12 3 11 12 13 14 15 13 14 15 13 14 15 -0.6577 -103.6767 127.4989 -12.682 90.2765 -141.337 -116.759 142.6732 13.4054 12.7137 -109.8666 131.6592 21.2626 -101.4032 142.8295 -33.1001 -152.3559 90.7055 -21.4743 97.6452 -137.1571 97.4505 -143.43 -18.2323 -134.8259 -15.7064 109.4913 73.2319 -164.8286 -44.891 -45.6355 76.304 -163.7584 -173.5934 -51.6539 68.2837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 108 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 18 18 18 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= 2926 NPrTT= 14411 LenC2= 2820 LenP2D= 9711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 5.05D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00277 0.00295 0.00420 0.00520 0.04263 0.04625 0.04829 0.05610 0.05730 0.05818 0.06450 0.07736 0.09629 0.10378 0.10453 0.10938 0.11236 0.12480 0.13905 0.15437 0.15998 0.16036 0.16206 0.16560 0.17624 0.19029 0.19159 0.21001 0.22820 0.26129 0.28766 0.30574 0.31825 0.32167 0.32958 0.33011 0.33499 0.33797 0.33872 0.33952 0.34216 0.34271 0.35877 0.38073 0.40507 0.42300 0.46772 RFO step: Lambda=-2.27567836D-07. 1 2 3 0.00134271 0.00000213 0.00000000 0.00000154 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.30475 3.32868 3.25205 2.99192 2.84022 2.81496 2.80929 2.93998 2.89286 2.08387 2.08766 2.08050 2.08758 2.09022 2.08341 2.08541 2.08530 2.07852 1.65082 1.73654 2.12793 1.87982 2.01566 2.00318 1.92074 1.90207 2.07177 1.83807 1.92055 1.82001 1.99370 1.93323 1.94699 1.86967 1.89833 1.84821 1.94477 1.96194 1.93606 1.94236 1.92562 1.91947 1.89281 1.89148 1.89090 1.93658 1.91676 1.82590 1.92202 1.93279 1.92791 -0.20352 -2.10296 1.95996 -0.21279 1.55870 -2.45984 -2.57925 1.99421 -0.27742 0.53581 -1.62072 2.57227 0.55138 -1.55275 2.64869 0.63465 -1.49438 2.71961 -0.68630 1.38806 -2.70941 1.42299 -2.78584 -0.60012 -2.64399 -0.56964 1.61608 1.19498 -2.98618 -0.90129 -0.86788 1.23415 -2.96414 -3.07695 -0.97492 1.10997 0.00012 -0.00001 0.00008 -0.00010 0.00003 -0.00002 -0.00009 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00007 0.00002 -0.00002 -0.00003 0.00004 -0.00004 0.00004 0.00004 -0.00004 -0.00002 0.00005 0.00010 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00007 -0.00012 0.00004 0.00002 0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00004 0.00017 -0.00010 0.00003 0.00006 -0.00012 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00006 -0.00005 0.00000 -0.00006 -0.00011 0.00041 -0.00002 -0.00014 -0.00004 -0.00008 -0.00011 -0.00006 -0.00005 -0.00001 -0.00001 0.00005 0.00006 -0.00006 0.00006 -0.00006 -0.00002 0.00002 0.00005 -0.00007 0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00043 0.00036 -0.00031 0.00014 0.00017 0.00005 -0.00006 -0.00048 -0.00015 -0.00012 -0.00012 0.00003 -0.00012 -0.00018 -0.00040 0.00023 0.00031 0.00026 0.00027 0.00030 0.00024 0.00052 0.00040 0.00032 -0.00032 -0.00030 -0.00023 -0.00043 -0.00041 -0.00033 -0.00031 -0.00028 -0.00021 -0.00013 -0.00016 -0.00014 -0.00002 -0.00004 -0.00002 -0.00013 -0.00016 -0.00014 0.00035 -0.00006 -0.00010 0.00012 0.00002 -0.00019 -0.00017 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00014 0.00001 -0.00002 -0.00003 -0.00005 -0.00008 0.00012 0.00013 -0.00008 -0.00019 0.00031 0.00050 0.00018 0.00002 0.00016 -0.00012 -0.00012 -0.00008 0.00005 -0.00004 0.00024 -0.00008 -0.00013 -0.00002 -0.00010 0.00009 0.00005 -0.00003 -0.00001 0.00000 0.00007 0.00009 -0.00013 0.00018 -0.00029 0.00006 -0.00063 -0.00074 -0.00053 0.00087 0.00083 0.00093 -0.00299 -0.00296 -0.00318 0.00022 0.00024 0.00023 -0.00088 -0.00079 -0.00088 -0.00041 -0.00074 -0.00078 0.00040 0.00033 0.00015 0.00048 0.00042 0.00023 0.00018 0.00011 -0.00007 -0.00011 -0.00015 -0.00007 -0.00028 -0.00032 -0.00024 0.00005 0.00001 0.00009 0.00033 -0.00002 0.00007 0.00002 0.00005 -0.00013 -0.00029 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00017 0.00007 -0.00007 -0.00003 -0.00011 -0.00019 0.00053 0.00011 -0.00023 -0.00023 0.00023 0.00039 0.00012 -0.00002 0.00015 -0.00013 -0.00007 -0.00001 -0.00001 0.00002 0.00018 -0.00010 -0.00011 0.00003 -0.00017 0.00013 0.00007 -0.00004 0.00002 -0.00002 -0.00036 0.00045 -0.00044 0.00031 -0.00012 0.00011 -0.00069 -0.00122 -0.00068 0.00075 0.00071 0.00095 -0.00311 -0.00315 -0.00358 0.00045 0.00055 0.00049 -0.00060 -0.00049 -0.00064 0.00012 -0.00035 -0.00046 0.00008 0.00004 -0.00008 0.00005 0.00001 -0.00010 -0.00013 -0.00017 -0.00029 -0.00024 -0.00031 -0.00020 -0.00029 -0.00036 -0.00026 -0.00008 -0.00015 -0.00004 3.30508 3.32866 3.25211 2.99194 2.84027 2.81483 2.80901 2.93996 2.89287 2.08385 2.08763 2.08051 2.08757 2.09023 2.08340 2.08558 2.08537 2.07846 1.65078 1.73643 2.12774 1.88035 2.01577 2.00295 1.92051 1.90229 2.07217 1.83819 1.92052 1.82016 1.99357 1.93316 1.94698 1.86966 1.89835 1.84839 1.94467 1.96183 1.93609 1.94220 1.92575 1.91955 1.89278 1.89150 1.89089 1.93622 1.91721 1.82547 1.92233 1.93268 1.92802 -0.20422 -2.10418 1.95928 -0.21203 1.55941 -2.45889 -2.58236 1.99107 -0.28100 0.53627 -1.62017 2.57276 0.55078 -1.55324 2.64806 0.63477 -1.49472 2.71915 -0.68622 1.38809 -2.70949 1.42304 -2.78583 -0.60022 -2.64413 -0.56981 1.61579 1.19473 -2.98649 -0.90150 -0.86817 1.23379 -2.96440 -3.07703 -0.97507 1.10993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000036 0.006309 0.001343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.874656e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 3 4 6 6 6 7 7 8 8 8 9 9 9 2 3 4 5 6 7 9 7 8 10 11 12 13 14 15 16 17 18 1.7488 1.7615 1.7209 1.5833 1.503 1.4896 1.4866 1.5558 1.5308 1.1027 1.1047 1.101 1.1047 1.1061 1.1025 1.1036 1.1035 1.0999 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 3 3 4 1 1 1 2 2 2 7 7 8 3 3 3 6 6 11 6 6 6 13 13 14 4 4 4 16 16 17 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 6 7 9 7 8 10 8 10 10 6 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 94.5848 99.4963 121.9214 107.7056 115.4888 114.7739 110.0502 108.9805 118.7039 105.3137 110.0393 104.2791 114.2305 110.7658 111.5545 107.1243 108.7665 105.8948 111.4269 112.4108 110.9279 111.2892 110.3299 109.9776 108.4502 108.374 108.3408 110.9579 109.8223 104.6165 110.1237 110.7409 110.4612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 2 2 2 8 8 8 10 10 10 2 2 2 7 7 7 10 10 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 2 2 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 6 6 7 7 7 9 9 9 7 8 10 6 11 12 16 17 18 3 11 12 3 11 12 3 11 12 13 14 15 13 14 15 13 14 -11.6609 -120.4906 112.2975 -12.1917 89.3069 -140.9385 -147.7802 114.26 -15.8949 30.6998 -92.8606 147.38 31.5919 -88.9661 151.759 36.3629 -85.6216 155.8221 -39.3218 79.5298 -155.2375 81.5313 -159.6171 -34.3844 -151.4897 -32.6381 92.5946 68.467 -171.0956 -51.6402 -49.7257 70.7116 -169.8329 -176.2963 -55.8589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 143.014161 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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 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 P 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74221 1.22737 0.95270 1.02827 1.03839 0.12833 1.83248 1.82934 1.83450 0.16428 0.16558 0.16416 0.59820 0.56243 0.61213 0.22279 0.30914 0.16307 1.13234 0.85936 0.93575 0.94626 1.02568 1.15229 1.26949 0.25353 0.43482 0.47847 1.13235 0.85936 0.93778 0.94010 1.07875 1.14189 1.22427 0.31200 0.41771 0.42338 1.13231 0.85943 0.93377 0.93522 1.03407 1.27983 1.14031 0.24079 0.48992 0.44845 1.13254 0.85912 0.96067 0.98747 1.17335 1.17834 1.05062 0.44075 0.46400 0.33596 1.17445 0.81408 0.75186 0.52558 0.76978 0.87995 0.89980 0.01734 0.10698 0.10331 1.17439 0.81414 0.74911 0.62337 0.77722 0.90693 0.91743 0.09469 0.12021 0.14619 1.17421 0.81433 0.72883 0.67489 0.89575 0.94277 0.89477 0.15616 0.24284 0.16524 1.17432 0.81439 0.74940 0.67607 0.71821 0.94937 0.98036 0.07276 0.17451 0.19548 0.51145 0.24057 0.51349 0.24647 0.51081 0.24878 0.51008 0.25426 0.51175 0.26813 0.50726 0.24035 0.50917 0.23408 0.51333 0.24726 0.51549 0.24794 2.2018 -0.8124 2.7693 3.6300 -46.8452 -63.4373 -66.6504 3.5984 -1.1604 0.1426 12.1324 -4.4597 -7.6728 3.5984 -1.1604 0.1426 -20.3137 49.9329 35.0769 -6.4387 7.7503 14.1868 9.2053 18.4757 7.2154 0.1257 -1065.1204 -301.2084 -323.4191 -17.2044 -1.2044 -26.3050 -15.6564 -2.6123 -13.1315 -226.4907 -249.2342 -98.8025 -6.0394 6.8952 -14.3474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.014161 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/CRV:5.1,9.4/rA:18P4OOOO1CCCCHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s4;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.748799 0.000000 1.761461 2.579440 0.000000 1.720909 2.648182 2.812131 0.000000 1.583257 2.914281 2.830145 2.784185 0.000000 2.668241 1.502979 2.450329 3.714643 3.854446 0.000000 2.651134 2.431968 1.489612 3.505013 3.965093 1.555770 0.000000 3.450308 2.485804 3.204411 4.871565 4.118431 1.530837 2.592057 0.000000 2.762064 3.987204 3.890830 1.486614 3.124255 5.134788 4.853015 6.163143 0.000000 3.526563 2.071846 3.370360 4.227551 4.808754 1.102736 2.202947 2.190858 5.700868 0.000000 3.106793 2.858189 2.120906 3.401276 4.595878 2.212831 1.104741 3.520439 4.761824 2.420516 0.000000 3.548517 3.383094 2.080707 4.529674 4.655972 2.222281 1.100954 2.723813 5.805193 2.791830 1.816986 0.000000 3.221720 2.823798 2.910927 4.846110 3.547976 2.189024 2.791290 1.104701 5.979476 3.111298 3.860490 2.819596 0.000000 4.408499 3.445106 3.821276 5.765623 5.134227 2.177949 2.938940 1.106096 7.102489 2.513402 3.799033 2.693986 1.793664 0.000000 3.877644 2.668339 4.059519 5.245337 4.366649 2.170760 3.530204 1.102495 6.489301 2.555123 4.358761 3.796002 1.789884 1.790642 0.000000 2.857907 4.144350 4.242279 2.145097 2.654192 5.408613 5.317912 6.218229 1.103551 6.069824 5.426065 6.239542 5.922888 7.232219 6.426981 0.000000 3.215367 4.652281 3.912069 2.130797 3.524061 5.594915 5.014455 6.610195 1.103493 6.226269 4.888786 5.848611 6.326775 7.476413 7.080399 1.809270 0.000000 3.613034 4.520947 4.758704 2.060356 4.094624 5.722443 5.524968 6.866456 1.099907 6.118780 5.266605 6.533666 6.813294 7.796977 7.119502 1.813102 1.809992 0.000000 2.7184754 0.9462348 0.8879655 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 14411 LenC2= 2797 LenP2D= 9578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 5.67D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -798.903226658663 -798.815141808471 0.088084850192 -799.110033596819 -0.294891788348 -799.201051137765 -0.091017540945 -799.278153490616 -0.077102352852 -799.281784228951 -0.003630738334 -799.282202689013 -0.000418460062 -799.282277998435 -0.000075309422 -799.282278885347 -0.000000886912 -799.282167620393 0.000111264954 -799.282167920823 -0.000000300431 -799.282167809886 0.000000110937 -799.282168017809 -0.000000207923 -799.282168024765 -0.000000006956 -799.282168024931 -0.000000000166 -799.282168024988 -0.000000000057 -799.282168024997 -0.000000000009 -799.282168025 17 7.972882586931e+02 -3.138328645108e+03 9.155682254716e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24050054. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.66252709e-01 -3.19620419e-01 1.08950791e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 15 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 0.026299987 -0.007428428 0.068962638 0.012421747 -0.026153874 -0.004985408 0.005698209 0.028883998 -0.000104436 -0.015761659 -0.002200748 0.020197913 -0.057365499 0.015586061 -0.120701503 0.024078312 -0.011888607 0.009698783 0.016113379 0.016964034 0.022035549 0.006515974 -0.004033815 -0.007176180 -0.020310995 -0.007342837 0.015719469 0.003285675 0.009021060 -0.003213022 0.002499156 -0.003097402 -0.000913049 0.003389786 -0.006512410 0.002310642 -0.003265113 0.004794330 -0.000772001 0.005606800 0.001802837 0.004039090 0.000141159 -0.002470313 0.001870078 0.000662203 0.000960582 -0.002547767 -0.005942965 -0.002932748 -0.001862107 -0.004066156 -0.003951720 -0.002558687 0.120701503 0.023188287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -799.315797769324 -799.315994524640 -0.000196755316 -799.315985097403 0.000009427237 -799.315995422676 -0.000010325273 -799.316047084790 -0.000051662115 -799.316046746827 0.000000337964 -799.316047346584 -0.000000599757 -799.316047362215 -0.000000015630 -799.316047416185 -0.000000053971 -799.316047416999 -0.000000000814 -799.316047417064 -0.000000000065 -799.316047417085 -0.000000000022 -799.316047417 12 7.961655226231e+02 -3.091373160735e+03 8.930379991594e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24047921. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 O O O O O O O O O O O O O O O O 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 -76.521275 -18.806159 -18.805193 -18.805099 -18.761733 -9.988103 -9.977577 -9.956397 -9.905422 -6.490873 -4.707308 -4.707028 -4.706664 -1.001499 -0.950324 -0.927847 -0.893494 -0.729637 -0.654408 -0.641624 -0.567149 -0.545916 -0.475328 -0.453072 -0.446300 -0.431604 -0.410029 -0.401600 -0.397010 -0.371069 -0.357860 -0.353112 -0.320670 -0.313621 -0.308719 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0.13389 -1.16244 -0.85553 -0.45636 -0.73850 0.20602 -0.32364 0.14792 -0.25100 0.69562 0.89402 -0.78109 0.43446 -1.57758 -0.10429 0.48189 0.05133 -0.07230 0.07297 0.25959 -0.14671 -0.11419 0.00022 -0.09939 -0.03305 -0.03009 -0.14834 -0.00644 0.00112 0.03031 -0.00403 0.02862 0.01286 -0.00774 1 P 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 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 P 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74231 1.22723 0.95474 1.02646 1.05907 0.23461 1.82963 1.82710 1.83117 0.16508 0.16633 0.16441 0.55826 0.52254 0.58104 0.25159 0.30735 0.16979 1.13254 0.85921 0.95090 0.95672 0.98072 1.10915 1.27977 0.28239 0.43271 0.50001 1.13254 0.85922 0.95167 0.94914 1.07363 1.09831 1.19750 0.34722 0.42853 0.42429 1.13247 0.85934 0.94468 0.94540 0.97069 1.26373 1.15546 0.23914 0.51301 0.47205 1.13276 0.85899 0.97210 1.00652 1.16723 1.17411 0.96040 0.47362 0.49049 0.35162 1.17453 0.81407 0.75257 0.53935 0.76502 0.85068 0.90531 0.05604 0.10071 0.10655 1.17444 0.81414 0.74925 0.62914 0.77543 0.91366 0.88953 0.10533 0.13515 0.12279 1.17422 0.81437 0.72740 0.68037 0.89980 0.93734 0.88522 0.16250 0.23155 0.14793 1.17439 0.81441 0.75156 0.67737 0.66306 0.97966 0.97861 0.05047 0.20479 0.19108 0.51434 0.23682 0.51328 0.24375 0.51108 0.25272 0.50653 0.25122 0.50708 0.27991 0.50708 0.24321 0.50789 0.23702 0.51254 0.25100 0.51138 0.24463 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P O O O O C C C C H H H H H H H H H 1.381278 -0.484136 -0.462052 -0.495968 -0.587855 -0.064824 -0.308858 -0.660706 -0.485397 0.248843 0.242971 0.236196 0.242253 0.213008 0.249709 0.255088 0.236459 0.243994 0.00000 7.22119122e-01 3.70950387e-02 1.15166562e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8354 0.0943 2.9272 3.4564 -42.9924 -65.6393 -66.4844 2.8873 -0.6165 0.7774 15.3797 -7.2673 -8.1124 2.8873 -0.6165 0.7774 -31.5270 77.5453 35.0787 -9.4639 13.5512 15.3985 7.2107 25.8642 5.3261 0.1658 -1109.6044 -329.6289 -360.0941 -23.7222 1.2562 -44.5117 -15.2688 2.8336 -17.4530 -238.5312 -268.0980 -105.7591 -6.1978 6.0074 -20.4946 0 -799.3160474 9.969E-9 5.954E-5 11.4343972,-5.4030461,-6.031351,2.1466159,-0.458352,0.5779845 C01 [X(C4H9O4P1)] 0.7221191 0.037095 1.1516656 @ -0.000061337 0.000204098 -0.000074482 0.000080884 -0.000079535 -0.000046665 0.000021483 -0.000073343 0.000025898 -0.000190054 -0.000098224 -0.000050150 0.000029512 -0.000062395 0.000087286 -0.000041515 -0.000041436 0.000011266 0.000003345 0.000072511 -0.000018672 0.000016657 -0.000010620 0.000002759 0.000004264 0.000112823 0.000131092 0.000027720 0.000027955 -0.000010956 0.000019749 -0.000013832 -0.000012778 0.000020941 -0.000020172 0.000009451 -0.000018329 0.000007908 0.000001172 0.000008295 0.000012038 -0.000022787 -0.000006078 0.000012452 -0.000016313 0.000023673 -0.000038392 -0.000056348 -0.000021421 0.000005341 0.000030552 0.000082212 -0.000017177 0.000009676 143.014161 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/CRV:5.1,9.4/rA:18P4OOOO1CCCCHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s4;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000271736 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H9O4P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 143.014161 0 1 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/CRV:5.1,9.4/rA:18P4OOOO1CCCCHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s4;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28106.inp" -scrdir="/scratch/" chk=000271736-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 000271736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 (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| 0.000335 0.000091 0.069379 0.026413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.239582e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 602.8535706253 116 264 116 40 40 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.014161 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/CRV:5.1,9.4/rA:18P4OOOO1CCCCHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s4;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.748799 0.000000 1.761462 2.579440 0.000000 1.720909 2.648182 2.812131 0.000000 1.583257 2.914281 2.830145 2.784185 0.000000 2.668242 1.502979 2.450330 3.714643 3.854447 0.000000 2.651134 2.431967 1.489612 3.505013 3.965094 1.555770 0.000000 3.450308 2.485804 3.204411 4.871565 4.118432 1.530837 2.592056 0.000000 2.762063 3.987204 3.890829 1.486614 3.124255 5.134788 4.853015 6.163142 0.000000 3.526563 2.071846 3.370360 4.227551 4.808754 1.102735 2.202947 2.190857 5.700868 0.000000 3.106794 2.858189 2.120906 3.401276 4.595878 2.212831 1.104741 3.520439 4.761824 2.420516 0.000000 3.548518 3.383094 2.080708 4.529675 4.655973 2.222282 1.100955 2.723813 5.805193 2.791830 1.816986 0.000000 3.221720 2.823798 2.910927 4.846110 3.547977 2.189024 2.791290 1.104700 5.979476 3.111297 3.860490 2.819596 0.000000 4.408500 3.445107 3.821277 5.765623 5.134228 2.177950 2.938940 1.106096 7.102489 2.513402 3.799033 2.693986 1.793664 0.000000 3.877645 2.668339 4.059520 5.245338 4.366650 2.170761 3.530204 1.102495 6.489301 2.555123 4.358762 3.796003 1.789884 1.790642 0.000000 2.857906 4.144349 4.242278 2.145097 2.654191 5.408613 5.317912 6.218228 1.103552 6.069823 5.426065 6.239543 5.922887 7.232219 6.426981 0.000000 3.215367 4.652281 3.912069 2.130796 3.524061 5.594915 5.014455 6.610194 1.103492 6.226269 4.888786 5.848611 6.326774 7.476414 7.080399 1.809269 0.000000 3.613033 4.520946 4.758704 2.060355 4.094624 5.722443 5.524967 6.866455 1.099907 6.118779 5.266604 6.533666 6.813294 7.796977 7.119502 1.813103 1.809992 0.000000 C4H9O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.014161 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/CRV:5.1,9.4/rA:18P4OOOO1CCCCHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3s6;s6;s4;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 2.7184748 0.9462348 0.8879655 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= 2926 NPrTT= 14411 LenC2= 2797 LenP2D= 9578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 5.67D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -798.925643676310 -798.600867037181 0.324776639128 -798.936693217589 -0.335826180408 -798.518498066492 0.418195151097 -799.309799062307 -0.791300995815 -799.313716119643 -0.003917057335 -799.316000559804 -0.002284440161 -799.316115318079 -0.000114758275 -799.316128488662 -0.000013170583 -799.316074096697 0.000054391966 -799.316072963420 0.000001133277 -799.316074458974 -0.000001495554 -799.316074462630 -0.000000003656 -799.316074472786 -0.000000010156 -799.316074473584 -0.000000000798 -799.316074473651 -0.000000000067 -799.316074473659 -0.000000000008 -799.316074473662 -0.000000000004 -799.316074474 18 7.961654265737e+02 -3.091372919688e+03 8.930378480153e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24048113. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24039378. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.33D-15 1.75D-09 XBig12= 9.83D+01 4.08D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.33D-15 1.75D-09 XBig12= 5.52D+01 1.87D+00. 54 vectors produced by pass 2 Test12= 5.33D-15 1.75D-09 XBig12= 1.50D-01 8.81D-02. 54 vectors produced by pass 3 Test12= 5.33D-15 1.75D-09 XBig12= 4.62D-05 9.00D-04. 34 vectors produced by pass 4 Test12= 5.33D-15 1.75D-09 XBig12= 5.32D-09 7.42D-06. 5 vectors produced by pass 5 Test12= 5.33D-15 1.75D-09 XBig12= 2.27D-13 4.39D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 255 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.704 -3.621 71.243 0.229 2.607 61.683 142.616 -15.573 138.221 -1.753 14.074 120.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT401.500S 2018-03-15T13:11:38.000+01:00 -76.52128 -18.80618 -18.80519 -18.80512 -18.76172 -9.98810 -9.97757 -9.95640 -9.90542 -6.49088 -4.70731 -4.70703 -4.70667 -1.00150 -0.95033 -0.92785 -0.89349 -0.72964 -0.65441 -0.64162 -0.56715 -0.54592 -0.47533 -0.45307 -0.44630 -0.43160 -0.41004 -0.40160 -0.39701 -0.37107 -0.35786 -0.35311 -0.32067 -0.31363 -0.30872 -0.28056 -0.26973 -0.26634 -0.24918 -0.24478 -0.07704 -0.00878 0.01965 0.02978 0.04971 0.08674 0.09179 0.09816 0.10536 0.11712 0.12663 0.13439 0.16126 0.16946 0.17192 0.18093 0.18837 0.20634 0.23348 0.24272 0.25291 0.26608 0.29097 0.29956 0.31366 0.31734 0.34387 0.36517 0.38503 0.39412 0.42843 0.44240 0.50221 0.50729 0.57563 0.63898 0.65964 0.69912 0.72900 0.74368 0.79222 0.82442 0.83238 0.84948 0.86276 0.90484 0.92425 0.93872 0.95610 0.98100 1.03376 1.04467 1.05362 1.07315 1.08835 1.10225 1.13141 1.20187 1.26493 1.45668 1.54257 1.57735 1.73952 4.57544 4.64168 4.74062 6.17315 22.43599 22.48058 22.54278 22.60757 41.42519 41.43574 41.47506 41.53907 166.52211 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P O O O O C C C C H H H H H H H H H 1.380934 -0.484081 -0.461968 -0.495935 -0.587835 -0.064762 -0.308633 -0.660841 -0.485304 0.248821 0.242885 0.236164 0.242291 0.213030 0.249721 0.255070 0.236453 0.243990 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 P O O O O C C C C 1.380934 -0.484081 -0.461968 -0.495935 -0.587835 0.184060 0.170416 0.044201 0.250208 0.00000 7.01830009e-01 -1.13214152e+00 -2.72558769e-01 9.97041817e+01 -3.62094957e+00 7.12429845e+01 2.29435731e-01 2.60688515e+00 6.16827331e+01 -9.8100 -0.0013 0.0018 0.0020 8.2961 13.7016 47.2576 52.8491 70.1506 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 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 47.0638 52.6541 70.1357 121.3023 170.4177 207.0176 235.6320 283.8702 300.9197 341.2042 356.7319 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