Gaussian 09 GINC-KIMIK2029 CBGUSER 000234183 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 144.0838 0 1 AuxInfo=1/0/N:11,9,10,5,6,7,8,4,2,3,1/E:(4,5)/CRV:6.3,7.3,9.1,10.1/rA:23OO1O1CCCC3C3CCCHHHHHHHHHHHH/rB:;;;s4;s4s5;s2s4;s1s3s4;s7;s1;s10;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26507.inp" -scrdir="/scratch/" chk=000234183.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 000234183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 4 4 4 5 5 5 6 6 7 9 9 9 10 10 10 11 11 11 8 10 7 8 5 6 7 8 6 12 13 14 15 9 16 17 18 11 19 20 21 22 23 1.376 1.4647 1.2082 1.2085 1.5356 1.5353 1.5181 1.4936 1.5012 1.0893 1.0953 1.0902 1.0936 1.4952 1.1002 1.0973 1.1048 1.5137 1.1047 1.1058 1.0973 1.0965 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 5 5 6 6 7 4 4 6 6 12 4 4 5 5 14 2 2 4 1 1 3 7 7 7 16 16 17 1 1 1 11 11 19 10 10 10 21 21 22 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 7 8 7 8 8 12 13 12 13 13 14 15 14 15 15 4 9 9 3 4 4 16 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 117.9788 117.6764 116.5834 117.0707 117.001 117.0825 119.1748 117.1177 120.3933 119.8782 111.1846 118.6716 117.8951 120.1298 119.9486 111.1475 120.8329 123.2062 115.9344 121.9721 109.7999 128.2118 111.3056 112.5186 110.5937 107.8746 107.1214 107.1798 110.0543 108.4635 100.563 112.6374 113.4386 110.9295 111.307 111.9573 111.1353 107.5971 107.1801 107.4316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 8 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 12 12 13 13 2 2 2 4 4 4 1 1 1 19 19 19 20 20 20 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 3 4 11 19 20 12 13 12 13 14 15 14 15 2 9 2 9 2 9 1 3 1 3 1 3 14 15 14 15 16 17 18 16 17 18 21 22 23 21 22 23 21 22 23 -0.218 -178.8641 -77.4728 46.1595 162.6058 143.086 4.4166 -3.772 -142.4415 -3.0719 -142.0731 143.4664 4.4652 -0.7091 177.4778 -67.5056 110.6813 145.9836 -35.8295 108.6326 -69.9057 175.0402 -3.4981 -38.4255 143.0362 -143.2883 1.3776 1.8112 146.4771 6.7703 127.9907 -112.1836 -171.369 -50.1486 69.6771 -173.7609 -53.2885 66.8534 65.0733 -174.4543 -54.3125 -61.986 58.4864 178.6282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 117 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3931 LenP2D= 13872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.79D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00279 0.00580 0.00806 0.00849 0.01765 0.01978 0.02048 0.02782 0.03083 0.03396 0.03571 0.03727 0.04489 0.05090 0.05549 0.05648 0.05858 0.07205 0.07341 0.08172 0.10465 0.11706 0.13000 0.13784 0.15348 0.15896 0.15986 0.15996 0.16045 0.16074 0.16420 0.17982 0.20243 0.22008 0.23970 0.24623 0.25008 0.25304 0.26444 0.27701 0.28443 0.30740 0.31469 0.32664 0.32932 0.33051 0.33177 0.33426 0.33631 0.33832 0.33966 0.34050 0.34211 0.34398 0.34608 0.34837 0.35265 0.37380 0.40379 0.49596 0.81415 1.00682 RFO step: Lambda=-4.31061832D-08. 1 2 3 0.00157862 0.00000146 0.00000000 0.00000092 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.63789 2.83216 2.38964 2.37546 2.96057 2.96594 2.86738 2.83289 2.84507 2.06497 2.06571 2.06541 2.06540 2.87120 2.08065 2.08804 2.08573 2.89285 2.08601 2.08184 2.08973 2.08603 2.08376 2.02959 2.02307 1.98087 1.98568 2.00209 2.15792 2.02340 1.98589 2.06402 2.05907 2.04579 2.00914 2.00505 2.05848 2.06687 2.04285 2.07828 2.10847 2.09393 2.14292 1.96549 2.17232 1.90097 1.94386 1.91567 1.92607 1.91559 1.86144 1.93695 1.89095 1.80294 1.94321 1.95864 1.92542 1.91248 1.93857 1.93359 1.88684 1.88687 1.90417 -0.02543 -3.09481 -1.47984 0.65866 2.70103 2.57752 0.12783 -0.07502 -2.52471 -0.05036 -2.50154 2.57369 0.12251 0.21047 -3.00634 -0.90371 2.16266 2.80814 -0.40868 2.16573 -0.90222 -3.01010 0.20513 -0.44352 2.77171 -2.60596 0.02480 0.02706 2.65782 0.21083 2.33907 -1.88676 -2.85422 -0.72598 1.33137 -3.05952 -0.97601 1.14322 1.11576 -3.08391 -0.96468 -1.05218 1.03133 -3.13262 -0.00002 0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00004 0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00006 -0.00011 -0.00008 -0.00027 -0.00004 -0.00002 -0.00008 0.00018 -0.00004 -0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00004 -0.00005 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 0.00011 0.00010 0.00026 -0.00006 0.00015 -0.00030 0.00003 -0.00010 -0.00014 -0.00013 0.00022 0.00009 -0.00013 0.00002 -0.00018 0.00018 0.00005 0.00001 -0.00008 0.00000 -0.00003 0.00002 0.00001 -0.00011 0.00002 -0.00012 0.00007 0.00013 -0.00003 0.00000 -0.00010 -0.00001 0.00005 0.00008 0.00002 0.00004 -0.00004 -0.00001 -0.00002 0.00001 -0.00003 0.00014 -0.00020 -0.00023 -0.00018 0.00026 -0.00003 0.00025 -0.00004 0.00024 -0.00002 -0.00023 -0.00049 -0.00067 -0.00097 -0.00082 -0.00112 -0.00047 -0.00077 -0.00080 -0.00062 -0.00054 -0.00037 -0.00096 -0.00078 0.00014 0.00022 0.00011 0.00019 -0.00027 -0.00049 -0.00038 0.00003 -0.00019 -0.00008 -0.00017 -0.00014 -0.00013 -0.00014 -0.00011 -0.00010 -0.00028 -0.00025 -0.00024 -0.00004 0.00004 -0.00001 0.00003 -0.00014 0.00000 0.00014 0.00010 0.00017 0.00002 0.00000 0.00001 0.00000 0.00007 0.00004 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00004 -0.00001 0.00011 -0.00010 0.00004 -0.00005 0.00002 -0.00008 -0.00002 0.00011 -0.00003 0.00001 -0.00020 0.00010 0.00005 0.00002 0.00011 0.00007 -0.00018 0.00011 -0.00012 0.00001 0.00001 0.00004 0.00003 -0.00001 -0.00007 0.00000 -0.00012 0.00001 0.00008 0.00004 0.00002 -0.00002 0.00002 0.00000 0.00004 0.00004 -0.00006 -0.00004 -0.00017 -0.00019 -0.00039 -0.00042 -0.00040 0.00013 0.00025 0.00005 0.00018 -0.00002 0.00018 -0.00023 -0.00003 -0.00085 -0.00086 -0.00091 -0.00092 -0.00071 -0.00072 0.00005 0.00003 0.00020 0.00017 -0.00005 -0.00007 -0.00003 0.00033 0.00008 0.00044 0.00068 0.00071 0.00074 0.00069 0.00071 0.00075 -0.00020 -0.00014 -0.00016 -0.00015 -0.00008 -0.00011 -0.00016 -0.00010 -0.00013 -0.00009 0.00010 -0.00013 -0.00005 -0.00041 -0.00004 0.00012 0.00002 0.00035 -0.00002 -0.00001 -0.00003 0.00000 0.00006 0.00002 0.00004 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00007 0.00009 0.00037 -0.00016 0.00019 -0.00036 0.00005 -0.00017 -0.00016 -0.00002 0.00019 0.00011 -0.00032 0.00013 -0.00014 0.00020 0.00016 0.00008 -0.00026 0.00010 -0.00015 0.00004 0.00002 -0.00007 0.00005 -0.00013 0.00000 0.00012 -0.00015 0.00000 -0.00001 0.00003 0.00007 0.00006 0.00004 0.00005 -0.00001 0.00003 -0.00007 -0.00004 -0.00020 -0.00005 -0.00059 -0.00065 -0.00058 0.00038 0.00022 0.00030 0.00014 0.00022 0.00016 -0.00046 -0.00052 -0.00152 -0.00182 -0.00174 -0.00204 -0.00118 -0.00149 -0.00075 -0.00060 -0.00034 -0.00019 -0.00100 -0.00085 0.00011 0.00055 0.00018 0.00063 0.00041 0.00022 0.00037 0.00072 0.00053 0.00068 -0.00036 -0.00028 -0.00030 -0.00028 -0.00019 -0.00022 -0.00044 -0.00035 -0.00037 2.63781 2.83226 2.38952 2.37541 2.96016 2.96590 2.86750 2.83292 2.84542 2.06495 2.06570 2.06538 2.06540 2.87126 2.08067 2.08808 2.08569 2.89282 2.08600 2.08183 2.08972 2.08602 2.08379 2.02966 2.02315 1.98124 1.98552 2.00229 2.15756 2.02345 1.98572 2.06386 2.05905 2.04598 2.00925 2.00473 2.05861 2.06673 2.04305 2.07844 2.10856 2.09367 2.14303 1.96534 2.17235 1.90100 1.94380 1.91572 1.92594 1.91559 1.86156 1.93680 1.89096 1.80292 1.94324 1.95870 1.92548 1.91252 1.93862 1.93358 1.88687 1.88679 1.90413 -0.02563 -3.09486 -1.48042 0.65801 2.70044 2.57790 0.12805 -0.07472 -2.52457 -0.05015 -2.50138 2.57323 0.12200 0.20896 -3.00816 -0.90544 2.16062 2.80695 -0.41017 2.16498 -0.90282 -3.01044 0.20494 -0.44452 2.77086 -2.60585 0.02536 0.02724 2.65845 0.21124 2.33929 -1.88640 -2.85350 -0.72545 1.33205 -3.05989 -0.97629 1.14292 1.11548 -3.08411 -0.96490 -1.05262 1.03098 -3.13299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000013 0.005770 0.001579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.976576e-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 R23 1 1 2 3 4 4 4 4 5 5 5 6 6 7 9 9 9 10 10 10 11 11 11 8 10 7 8 5 6 7 8 6 12 13 14 15 9 16 17 18 11 19 20 21 22 23 1.3959 1.4987 1.2645 1.257 1.5667 1.5695 1.5174 1.4991 1.5055 1.0927 1.0931 1.093 1.093 1.5194 1.101 1.1049 1.1037 1.5308 1.1039 1.1017 1.1058 1.1039 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 5 5 6 6 7 4 4 6 6 12 4 4 5 5 14 2 2 4 1 1 3 7 7 7 16 16 17 1 1 1 11 11 19 10 10 10 21 21 22 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 7 8 7 8 8 12 13 12 13 13 14 15 14 15 15 4 9 9 3 4 4 16 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 116.2868 115.9131 113.4952 113.7713 114.7115 123.6397 115.9325 113.7833 118.2596 117.976 117.215 115.1153 114.8811 117.9423 118.4228 117.0467 119.0769 120.8066 119.9735 122.7805 112.6143 124.4646 108.9178 111.3752 109.7595 110.3559 109.7551 106.6524 110.9791 108.3437 103.3006 111.3375 112.2215 110.3182 109.577 111.0719 110.7863 108.108 108.1095 109.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 8 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 12 12 13 13 2 2 2 4 4 4 1 1 1 19 19 19 20 20 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 8 8 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 3 4 11 19 20 12 13 12 13 14 15 14 15 2 9 2 9 2 9 1 3 1 3 1 3 14 15 14 15 16 17 18 16 17 18 21 22 23 21 22 23 21 22 -1.4569 -177.3194 -84.7885 37.7382 154.7573 147.6811 7.3241 -4.2983 -144.6552 -2.8856 -143.3276 147.4614 7.0194 12.0593 -172.2506 -51.7786 123.9115 160.8943 -23.4156 124.0872 -51.6935 -172.466 11.7533 -25.4119 158.8074 -149.3108 1.421 1.5502 152.282 12.0798 134.0188 -108.1036 -163.5346 -41.5956 76.2821 -175.2977 -55.9213 65.5017 63.9283 -176.6953 -55.2722 -60.2856 59.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:11,9,10,5,6,7,8,4,2,3,1/E:(4,5)/CRV:6.3,7.3,9.1,10.1/rA:23OO1O1CCCC3C3CCCHHHHHHHHHHHH/rB:;;;s4;s4s5;s2s4;s1s3s4;s7;s1;s10;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.738357 0.000000 2.261579 4.724228 0.000000 2.348677 2.375806 2.433990 0.000000 3.421086 2.868820 3.235213 1.535629 0.000000 3.759475 3.146880 2.968587 1.535252 1.501169 0.000000 2.790699 1.208189 3.657571 1.518093 2.613113 2.604403 0.000000 1.375955 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0.00871 -0.13182 0.02705 0.03373 -0.13737 0.02018 0.04546 0.03133 -0.00982 -0.00611 0.00310 0.00007 0.00007 0.00001 0.00006 -0.00012 -0.00014 -0.00017 -0.00009 -0.00008 -0.00042 -0.00007 0.00245 -0.00028 0.00315 -0.00252 0.05961 0.03512 0.07642 -0.07261 0.01171 0.03749 0.02473 -0.01971 0.04346 -0.04114 -0.10961 -0.02734 0.01591 0.07457 0.00545 -0.03979 0.07492 -0.07550 0.01568 -0.20143 -0.02956 0.06772 0.01231 -0.02938 -0.01952 0.03104 0.00748 -0.00133 0.00271 -0.05046 -0.00741 -0.00500 -0.01127 -0.02164 -0.03623 0.00943 0.03890 -0.03006 0.05853 0.04189 0.08384 -0.00543 0.02220 0.11699 -0.00352 0.06464 0.03897 -0.02531 -0.04172 0.01709 -0.01973 -0.01258 0.00035 -0.02705 0.02194 -0.01541 0.00438 0.02750 -0.01519 0.00034 0.01025 0.02840 0.00282 -0.00738 0.01612 0.00138 0.04014 -0.03662 0.03987 -0.00822 0.09598 0.06599 0.08584 0.04752 -0.01641 0.07845 0.00202 -0.00251 -0.10050 -0.05153 -0.08999 0.02793 0.24066 -0.14718 0.05200 -0.01545 -0.13434 -0.07037 -0.06330 -0.24174 0.02131 0.06557 0.39552 -0.47832 0.55079 0.31882 -0.24572 -0.65812 -0.46035 0.60133 -0.41221 0.15117 0.12512 0.09026 0.15838 -0.10621 0.03413 -0.09654 0.00822 0.01856 0.00153 0.00332 0.01398 -0.00013 -0.00262 0.00689 -0.00725 -0.00237 -0.00127 -0.00011 -0.00037 0.00003 -0.00071 0.00068 -0.00038 0.00102 0.00040 0.00048 0.00381 0.00046 0.00623 -0.00166 -0.00732 -0.00424 -0.00179 -0.00046 0.01169 -0.02258 0.00405 0.01941 -0.00608 -0.01000 0.01254 -0.00872 -0.04832 -0.01886 0.00012 0.03509 -0.00576 -0.02453 0.06960 -0.03796 0.01238 -0.14256 -0.01527 0.06849 0.01627 -0.02083 0.00711 0.00723 -0.00690 -0.02428 0.04669 -0.18356 -0.25978 -0.23039 -0.04502 -0.46258 -0.18981 -0.00937 0.79701 -0.27432 0.37064 0.42145 0.61664 0.35157 0.61831 1.55610 0.31095 0.59133 0.51612 -0.26326 -0.20207 -0.05362 -0.44316 0.21251 -0.26384 -0.05602 0.43545 -0.01095 0.24776 0.01177 0.08240 0.09431 -0.15159 -0.10760 0.40197 -0.15461 0.03618 -0.19141 0.74121 -0.41889 0.13781 -0.25129 0.60219 0.19284 0.52066 0.50795 0.20278 0.18178 -0.07665 -0.21456 0.03566 -0.04140 0.59884 -0.14589 -0.23324 0.22233 0.27777 0.78058 0.14049 0.50790 -0.72270 0.32608 -0.26249 0.01206 -0.71755 1.10506 -1.09023 -0.74437 0.36932 1.36390 0.73051 -0.78232 0.51147 -1.10380 0.12558 -0.03198 0.04615 0.30376 -0.09157 0.04364 -0.03522 -0.08424 -0.01643 -0.02667 -0.14941 -0.00417 0.03128 -0.04491 0.02712 0.00807 -0.01337 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13233 0.85932 0.94610 0.88708 1.01815 1.20256 1.22447 0.19408 0.38651 0.42269 1.13245 0.85920 0.97559 0.83846 1.03604 1.32026 1.04889 0.26124 0.40390 0.28966 1.13243 0.85923 0.97240 0.83212 1.27153 1.08843 1.05659 0.37373 0.29432 0.31847 1.17417 0.81397 0.73278 0.52284 0.85622 0.87144 0.93624 -0.01108 -0.04321 0.06713 1.17422 0.81430 0.73744 0.60842 0.91885 0.89244 0.87293 0.21228 0.17950 0.10336 1.17422 0.81432 0.73668 0.61204 0.91204 0.88960 0.88389 0.20157 0.18466 0.11627 1.17459 0.81379 0.79816 0.31015 0.78421 0.91576 0.78029 0.09748 0.06195 0.08454 1.17453 0.81378 0.80446 0.22890 0.91454 0.79348 0.77764 0.05004 0.12484 0.13008 1.17415 0.81423 0.72590 0.71756 0.94032 0.91109 0.90903 0.22544 0.20012 0.19113 1.17442 0.81419 0.75260 0.59361 0.66662 0.97928 0.94181 0.05152 0.16624 0.12135 1.17419 0.81438 0.72719 0.67346 0.92793 0.92397 0.88470 0.21630 0.19849 0.14378 0.51345 0.23556 0.50620 0.21715 0.51331 0.22916 0.50833 0.22370 0.50710 0.24178 0.50773 0.24839 0.50035 0.22541 0.51138 0.25846 0.51463 0.26223 0.51014 0.26206 0.51214 0.26515 0.50838 0.23187 -2.1948 0.2446 -0.9321 2.3971 -62.9811 -66.9743 -67.3275 -7.3793 -6.2781 -6.3097 2.7798 -1.2133 -1.5665 -7.3793 -6.2781 -6.3097 -37.2546 14.6787 -18.6105 0.8133 -4.9827 -14.3678 -1.9945 -1.3747 -3.9026 -3.7563 -1393.2606 -657.4664 -287.8757 9.8619 -132.2310 44.4041 -2.5280 -98.8897 5.7196 -373.3006 -292.0798 -159.2865 -13.9774 -49.8008 0.4317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:11,9,10,5,6,7,8,4,2,3,1/E:(4,5)/CRV:6.3,7.3,9.1,10.1/rA:23OO1O1CCCC3C3CCCHHHHHHHHHHHH/rB:;;;s4;s4s5;s2s4;s1s3s4;s7;s1;s10;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.090886 0.000000 2.329981 4.834726 0.000000 2.409401 2.401331 2.441362 0.000000 3.588602 2.845005 3.054484 1.566665 0.000000 3.818761 2.993819 2.903605 1.569509 1.505547 0.000000 2.930783 1.264544 3.797374 1.517351 2.614285 2.585655 0.000000 1.395913 3.763148 1.257041 1.499103 2.564057 2.584162 2.658919 0.000000 2.892994 2.423949 4.309094 2.629528 4.020126 3.790458 1.519371 3.150861 0.000000 1.498713 5.588133 2.755371 3.792693 4.830108 5.041786 4.419122 2.459212 4.184036 0.000000 2.496480 6.302009 3.319578 4.535510 5.780637 5.617273 5.050796 3.222834 4.485165 1.530832 0.000000 3.704860 3.867662 2.818717 2.268440 1.092735 2.240223 3.525117 2.672542 4.815854 4.695517 5.761645 0.000000 4.253903 2.439538 4.102543 2.242910 1.093127 2.237332 2.699483 3.452684 4.203768 5.583555 6.602515 1.865893 0.000000 4.595105 2.741423 3.920069 2.261442 2.236819 1.092966 2.675607 3.490331 3.853733 5.904591 6.377352 3.143817 2.530614 0.000000 4.054770 4.047918 2.516993 2.258626 2.242246 1.092960 3.477754 2.685518 4.473999 5.036380 5.459151 2.543254 3.153268 1.864273 0.000000 3.968002 2.534262 5.374153 3.518298 4.757791 4.488211 2.146040 4.225261 1.101031 5.223784 5.449981 5.654819 4.745666 4.307185 5.255488 0.000000 2.896709 3.224127 3.997040 2.819009 4.343264 3.789182 2.180176 3.030724 1.104946 3.994820 3.948560 5.071707 4.746796 3.892448 4.237137 1.810953 0.000000 2.451574 3.067904 4.378877 3.030620 4.388344 4.441256 2.158831 3.182787 1.103718 3.589868 4.024191 5.016386 4.587315 4.696221 5.076476 1.803318 1.771457 0.000000 2.122733 6.057204 2.436707 4.014143 4.758765 5.064179 4.941663 2.581285 4.985626 1.103870 2.188996 4.383972 5.598571 6.042875 4.909146 6.064122 4.798744 4.492477 0.000000 2.054139 5.905248 3.747685 4.428557 5.413402 5.817546 4.823382 3.280518 4.480816 1.101661 2.198340 5.284889 6.021287 6.640740 5.945850 5.428515 4.481465 3.657775 1.810171 0.000000 3.448711 7.371984 4.126272 5.575803 6.738428 6.631578 6.129590 4.198743 5.543162 2.168128 1.105837 6.608847 7.577373 7.432520 6.401334 6.479949 5.017380 5.001123 2.550497 2.538779 0.000000 2.734349 6.112790 4.004412 4.697464 6.102401 5.864082 4.881631 3.624334 4.009070 2.185665 1.103880 6.262670 6.820420 6.478878 5.842241 4.844856 3.439018 3.511555 3.107881 2.553011 1.788922 0.000000 2.805345 6.296130 2.849981 4.347455 5.559668 5.162967 5.037425 3.040985 4.607514 2.181157 1.102680 5.544791 6.477738 5.914281 4.831449 5.588689 3.896723 4.402799 2.512442 3.110532 1.787969 1.797521 0.000000 1.7322020 0.7727625 0.6000419 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3923 LenP2D= 13723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.74D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -536.720749281564 -536.810608201803 -0.089858920240 -536.888990676679 -0.078382474876 -536.447339688649 0.441650988030 -536.970425491985 -0.523085803336 -537.005633291168 -0.035207799184 -537.006918537086 -0.001285245918 -537.006959424973 -0.000040887886 -537.006963013286 -0.000003588313 -537.007010583552 -0.000047570266 -537.007010710863 -0.000000127310 -537.007010709578 0.000000001285 -537.007010752059 -0.000000042481 -537.007010757447 -0.000000005389 -537.007010757607 -0.000000000160 -537.007010757634 -0.000000000026 -537.007010757643 -0.000000000010 -537.007010758 17 5.351320760969e+02 -2.542916656087e+03 8.269763778619e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.63509691e-01 9.62316619e-02 -3.66723638e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008563759 0.011495062 0.015105456 0.058575488 0.019566089 0.047740182 -0.023423060 -0.054055311 -0.040999734 -0.003385504 0.001247339 -0.000926531 0.005110938 -0.005581767 0.015481565 0.007139834 -0.007797099 -0.013804665 -0.047147762 -0.022650095 -0.036130659 0.025374950 0.034465904 0.027637801 -0.007204162 0.020583413 -0.007746966 -0.004269316 0.001386626 0.010011700 -0.004444194 -0.000239192 -0.010663327 -0.005080493 -0.002949575 -0.003863173 0.000638460 0.005283240 -0.003746861 0.003052750 0.004862948 0.003600337 -0.005697743 -0.000264745 0.001982087 0.003558265 -0.000005716 0.001815685 -0.000402118 -0.004595568 -0.004667902 0.001645946 -0.002130993 -0.000060757 -0.002673425 0.000798457 -0.000658363 -0.006478825 -0.002698375 -0.003319164 -0.005441914 0.000061820 0.001308010 0.001588352 0.005291132 0.001985523 0.000399774 -0.002073595 -0.000080246 0.058575488 0.017066438 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -537.020942412150 -537.020959892966 -0.000017480816 -537.020959830533 0.000000062432 -537.020960042448 -0.000000211915 -537.020960090689 -0.000000048241 -537.020960100240 -0.000000009551 -537.020960100575 -0.000000000335 -537.020960100591 -0.000000000016 -537.020960100616 -0.000000000025 -537.020960101 9 5.344830814599e+02 -2.517737614494e+03 8.148647805898e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O 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 -18.813445 -18.765382 -18.756725 -10.039363 -9.999425 -9.964588 -9.947909 -9.923487 -9.921729 -9.901755 -9.897719 -1.014172 -0.954562 -0.936021 -0.808259 -0.712443 -0.681652 -0.627155 -0.579080 -0.555072 -0.534569 -0.493037 -0.457502 -0.439451 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41.533601 41.565160 29.115581 29.116930 29.117006 15.956174 15.957061 15.959658 15.955011 15.956672 15.956486 15.956766 15.954488 2.474092 2.603331 2.799336 1.566270 1.526394 1.519447 1.629230 1.577689 1.330243 1.574081 1.591680 1.276026 1.316280 1.517401 1.564300 1.665865 1.158549 1.436297 1.507413 1.576215 1.338011 1.499717 1.161321 1.370292 1.573167 1.790566 1.517687 1.754446 2.275596 2.380107 2.368659 2.050582 2.231195 2.143400 1.193292 1.236695 1.244017 1.185485 1.518648 1.280242 1.359745 1.338218 0.955986 0.907929 1.203701 1.362953 1.203160 1.144840 1.499752 1.846626 2.159256 1.183928 1.225793 1.644531 1.244219 1.133555 1.392668 1.626442 1.587346 0.997244 1.919026 1.605028 1.665656 2.178751 1.942493 1.581490 1.645631 2.126447 2.216909 2.280388 2.461377 2.332421 2.165805 2.508417 2.864205 2.017211 2.423122 1.938726 1.800286 2.042439 2.186466 2.587386 2.621615 2.694260 2.544464 2.713393 2.665903 2.804364 2.901262 2.926245 2.772773 2.855899 2.959582 3.031329 2.912155 2.789425 2.707045 2.591856 2.620903 2.661240 2.668878 2.650881 2.685516 2.859090 2.692851 2.953684 2.941391 2.824231 2.852143 5.147421 5.068234 5.365193 57.419164 57.405783 57.410769 57.399709 57.381029 57.383036 57.385518 57.391945 105.849048 105.843847 105.840131 5.344830814599D+02 PT1294.800S 2017-12-15T16:58:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C H H H H H H H H H H H H -0.273301 -0.165697 -0.199250 0.079507 -0.513739 -0.525289 0.179088 0.187706 -0.808976 -0.261616 -0.684377 0.250989 0.276656 0.257533 0.267970 0.251125 0.243873 0.274240 0.230153 0.223146 0.227797 0.222708 0.259752 0.00000 -9.96459 -9.94791 -9.92349 -9.92173 -9.90176 -9.89772 -1.01417 -0.95456 -0.93602 -0.80826 -0.71244 -0.68165 -0.62715 -0.57908 -0.55507 -0.53457 -0.49304 -0.45750 -0.43945 -0.42643 -0.41246 -0.40532 -0.39395 -0.38449 -0.37302 -0.36698 -0.35298 -0.34720 -0.33872 -0.32969 -0.31621 -0.29961 -0.28878 -0.26668 -0.26298 -0.24078 -0.20563 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81345 -18.76538 -18.75673 -10.03936 -9.99942 -9.96459 -9.94791 -9.92349 -9.92173 -9.90176 -9.89772 -1.01417 -0.95456 -0.93602 -0.80826 -0.71244 -0.68165 -0.62715 -0.57908 -0.55507 -0.53457 -0.49304 -0.45750 -0.43945 -0.42643 -0.41246 -0.40532 -0.39395 -0.38449 -0.37302 -0.36698 -0.35298 -0.34720 -0.33872 -0.32969 -0.31621 -0.29961 -0.28878 -0.26668 -0.26298 -0.24078 -0.20563 -0.07006 -0.05671 0.03843 0.07662 0.07868 0.09054 0.09699 0.10683 0.11656 0.11781 0.12618 0.14226 0.14402 0.15575 0.16559 0.17021 0.18568 0.18802 0.19459 0.20625 0.21303 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13241 0.85926 0.95025 0.90383 1.00580 1.17198 1.23587 0.20732 0.35924 0.45231 1.13254 0.85915 0.97573 0.86958 1.04274 1.32651 0.99732 0.23978 0.43741 0.34195 1.13252 0.85916 0.97399 0.85887 1.26728 1.07500 1.03703 0.39908 0.27788 0.36987 1.17423 0.81398 0.72970 0.56210 0.85007 0.85730 0.92852 0.00805 -0.03487 0.11485 1.17429 0.81426 0.74170 0.62050 0.92159 0.86820 0.87098 0.22344 0.16981 0.09827 1.17429 0.81427 0.74163 0.62291 0.91122 0.86794 0.88030 0.20980 0.17741 0.10838 1.17469 0.81380 0.79679 0.35122 0.82392 0.91055 0.69775 0.06678 0.04126 0.12546 1.17463 0.81378 0.80367 0.25456 0.89865 0.80191 0.73919 0.03900 0.08403 0.15651 1.17420 0.81426 0.72796 0.71109 0.93866 0.88763 0.91268 0.20512 0.17947 0.20274 1.17445 0.81419 0.75134 0.60642 0.65275 0.98603 0.93232 0.05200 0.17236 0.11773 1.17423 0.81439 0.72748 0.67730 0.91775 0.93045 0.87069 0.20345 0.21799 0.13283 0.51111 0.22280 0.50582 0.20435 0.51084 0.21650 0.50742 0.21138 0.50606 0.24901 0.50560 0.26401 0.50028 0.23277 0.51022 0.25121 0.51588 0.25934 0.50680 0.27133 0.50875 0.26607 0.50827 0.23928 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C H H H H H H H H H H H H -0.278269 -0.222725 -0.250679 -0.003919 -0.503022 -0.508163 0.197772 0.234068 -0.753801 -0.259596 -0.666561 0.266089 0.289826 0.272665 0.281191 0.244926 0.230390 0.266953 0.238571 0.224785 0.221870 0.225179 0.252449 0.00000 -1.12624660e+00 2.60149694e-01 -2.76590642e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8626 0.6612 -0.7030 3.0210 -66.0131 -67.7156 -65.0745 -7.8790 -4.8669 -4.0104 0.2546 -1.4479 1.1933 -7.8790 -4.8669 -4.0104 -64.6501 23.2963 -15.9499 2.3142 -6.1102 -14.8251 -3.4818 -0.4154 -3.0220 -3.4561 -1583.9144 -704.2732 -245.9600 -24.0696 -147.4132 25.4987 7.9197 -102.7878 15.3415 -404.7338 -305.7264 -151.9085 -9.1850 -48.0583 0.4054 0 -537.0209601 8.792E-9 2.72E-5 0.189319,-1.076473,0.887154,-5.8578761,-3.6183886,-2.9816045 C01 [X(C8H12O3)] -1.1262466 0.2601497 -0.2765906 @ 0.000059183 -0.000009795 -0.000016928 -0.000034940 0.000001895 -0.000017057 0.000016955 -0.000011542 0.000004897 -0.000031330 -0.000077143 0.000028948 -0.000006093 0.000017194 0.000066258 0.000069985 -0.000012374 -0.000082594 0.000086332 0.000021394 0.000031530 -0.000059804 0.000031765 -0.000009279 -0.000024621 -0.000007230 0.000007141 -0.000043589 -0.000002335 0.000021492 0.000004400 0.000012131 0.000021412 -0.000006367 0.000000448 -0.000006710 -0.000007112 0.000024327 -0.000004965 -0.000004402 0.000008557 0.000008041 -0.000032002 0.000011042 0.000016798 0.000009374 0.000005213 -0.000015235 -0.000004916 -0.000001279 -0.000015789 0.000005330 0.000006249 -0.000009201 -0.000002018 0.000003525 -0.000000540 0.000000631 -0.000002772 -0.000003549 -0.000000973 -0.000009684 -0.000008155 0.000003923 0.000000027 -0.000005510 0.000002055 -0.000009613 -0.000011004 144.0838 AuxInfo=1/0/N:11,9,10,5,6,7,8,4,2,3,1/E:(4,5)/CRV:6.3,7.3,9.1,10.1/rA:23OO1O1CCCC3C3CCCHHHHHHHHHHHH/rB:;;;s4;s4s5;s2s4;s1s3s4;s7;s1;s10;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000234183 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:11,9,10,5,6,7,8,4,2,3,1/E:(4,5)/CRV:6.3,7.3,9.1,10.1/rA:23OO1O1CCCC3C3CCCHHHHHHHHHHHH/rB:;;;s4;s4s5;s2s4;s1s3s4;s7;s1;s10;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31232.inp" -scrdir="/scratch/" chk=000234183-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 000234183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000212 0.000057 0.053193 0.014594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.551136e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 631.3687722290 134 312 134 42 42 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:11,9,10,5,6,7,8,4,2,3,1/E:(4,5)/CRV:6.3,7.3,9.1,10.1/rA:23OO1O1CCCC3C3CCCHHHHHHHHHHHH/rB:;;;s4;s4s5;s2s4;s1s3s4;s7;s1;s10;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.090887 0.000000 2.329981 4.834726 0.000000 2.409401 2.401331 2.441363 0.000000 3.588603 2.845005 3.054485 1.566665 0.000000 3.818761 2.993820 2.903606 1.569509 1.505548 0.000000 2.930784 1.264545 3.797375 1.517350 2.614285 2.585655 0.000000 1.395913 3.763148 1.257041 1.499103 2.564057 2.584162 2.658918 0.000000 2.892994 2.423949 4.309094 2.629528 4.020126 3.790458 1.519371 3.150860 0.000000 1.498712 5.588133 2.755372 3.792693 4.830108 5.041786 4.419122 2.459213 4.184036 0.000000 2.496479 6.302009 3.319578 4.535510 5.780638 5.617273 5.050795 3.222834 4.485164 1.530831 0.000000 3.704860 3.867662 2.818717 2.268440 1.092735 2.240224 3.525118 2.672542 4.815854 4.695517 5.761644 0.000000 4.253903 2.439539 4.102543 2.242910 1.093126 2.237332 2.699483 3.452684 4.203768 5.583555 6.602514 1.865893 0.000000 4.595105 2.741423 3.920069 2.261442 2.236819 1.092965 2.675607 3.490331 3.853733 5.904590 6.377352 3.143817 2.530614 0.000000 4.054770 4.047918 2.516993 2.258626 2.242246 1.092960 3.477754 2.685518 4.473999 5.036380 5.459151 2.543253 3.153267 1.864273 0.000000 3.968002 2.534262 5.374154 3.518298 4.757791 4.488210 2.146040 4.225260 1.101031 5.223783 5.449981 5.654819 4.745666 4.307185 5.255488 0.000000 2.896709 3.224127 3.997040 2.819010 4.343265 3.789182 2.180176 3.030724 1.104946 3.994820 3.948560 5.071707 4.746796 3.892448 4.237137 1.810953 0.000000 2.451575 3.067904 4.378877 3.030620 4.388345 4.441256 2.158831 3.182787 1.103718 3.589867 4.024190 5.016387 4.587315 4.696221 5.076476 1.803318 1.771457 0.000000 2.122733 6.057204 2.436707 4.014144 4.758766 5.064179 4.941663 2.581285 4.985625 1.103870 2.188996 4.383971 5.598571 6.042875 4.909146 6.064121 4.798744 4.492477 0.000000 2.054140 5.905249 3.747685 4.428557 5.413402 5.817546 4.823382 3.280518 4.480816 1.101660 2.198340 5.284889 6.021287 6.640740 5.945850 5.428515 4.481466 3.657775 1.810171 0.000000 3.448711 7.371985 4.126273 5.575804 6.738429 6.631579 6.129591 4.198743 5.543163 2.168129 1.105838 6.608848 7.577373 7.432520 6.401334 6.479949 5.017381 5.001123 2.550497 2.538779 0.000000 2.734349 6.112791 4.004413 4.697465 6.102401 5.864082 4.881631 3.624334 4.009070 2.185665 1.103879 6.262670 6.820420 6.478878 5.842241 4.844857 3.439018 3.511555 3.107880 2.553011 1.788922 0.000000 2.805345 6.296131 2.849982 4.347456 5.559669 5.162967 5.037425 3.040986 4.607514 2.181158 1.102680 5.544792 6.477738 5.914281 4.831450 5.588689 3.896724 4.402799 2.512442 3.110533 1.787968 1.797520 0.000000 C8H12O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:11,9,10,5,6,7,8,4,2,3,1/E:(4,5)/CRV:6.3,7.3,9.1,10.1/rA:23OO1O1CCCC3C3CCCHHHHHHHHHHHH/rB:;;;s4;s4s5;s2s4;s1s3s4;s7;s1;s10;s5;s5;s6;s6;s9;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7322020 0.7727625 0.6000419 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= 4095 NPrTT= 20770 LenC2= 3923 LenP2D= 13723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.74D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -536.729265884808 -536.806999297844 -0.077733413037 -536.866236845232 -0.059237547388 -536.458027401823 0.408209443409 -536.996085204360 -0.538057802537 -537.018165038910 -0.022079834551 -537.020747820578 -0.002582781668 -537.020914470142 -0.000166649564 -537.020920939772 -0.000006469631 -537.020965777101 -0.000044837329 -537.020965863516 -0.000000086415 -537.020965862685 0.000000000831 -537.020965925668 -0.000000062983 -537.020965937278 -0.000000011610 -537.020965937525 -0.000000000247 -537.020965937553 -0.000000000028 -537.020965937546 0.000000000008 -537.020965937563 -0.000000000018 -537.020965938 18 5.344830627261e+02 -2.517737578185e+03 8.148647772927e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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=42147485. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.37D-15 1.39D-09 XBig12= 1.31D+02 4.82D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.37D-15 1.39D-09 XBig12= 6.63D+01 3.22D+00. 69 vectors produced by pass 2 Test12= 5.37D-15 1.39D-09 XBig12= 1.05D-01 4.05D-02. 69 vectors produced by pass 3 Test12= 5.37D-15 1.39D-09 XBig12= 4.29D-05 6.69D-04. 39 vectors produced by pass 4 Test12= 5.37D-15 1.39D-09 XBig12= 2.51D-09 6.68D-06. 3 vectors produced by pass 5 Test12= 5.37D-15 1.39D-09 XBig12= 2.63D-13 4.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 318 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.136 5.462 95.633 1.144 -2.060 72.097 181.770 -1.336 169.144 8.295 -17.814 121.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT772.300S 2017-12-15T17:01:52.000+01:00 -18.81344 -18.76538 -18.75672 -10.03936 -9.99942 -9.96459 -9.94792 -9.92349 -9.92173 -9.90176 -9.89771 -1.01417 -0.95456 -0.93602 -0.80826 -0.71244 -0.68165 -0.62716 -0.57908 -0.55507 -0.53457 -0.49304 -0.45750 -0.43945 -0.42643 -0.41245 -0.40531 -0.39395 -0.38449 -0.37302 -0.36698 -0.35298 -0.34720 -0.33872 -0.32969 -0.31621 -0.29961 -0.28879 -0.26668 -0.26298 -0.24077 -0.20562 -0.07007 -0.05671 0.03843 0.07663 0.07868 0.09053 0.09699 0.10681 0.11656 0.11781 0.12617 0.14225 0.14401 0.15574 0.16561 0.17021 0.18569 0.18802 0.19460 0.20626 0.21303 0.23011 0.23271 0.24511 0.24616 0.26207 0.26922 0.27428 0.27618 0.28595 0.30397 0.31759 0.32520 0.34832 0.36724 0.37189 0.38251 0.39761 0.41059 0.42198 0.44186 0.45695 0.46144 0.48267 0.49902 0.50553 0.52700 0.53379 0.55366 0.63303 0.72108 0.73678 0.74455 0.76529 0.80308 0.82963 0.87512 0.87955 0.89437 0.90833 0.91865 0.94506 0.97707 0.99087 1.01318 1.03912 1.06676 1.07970 1.10218 1.11834 1.12960 1.14652 1.15140 1.20474 1.22057 1.26609 1.29571 1.32050 1.65841 1.68601 1.77155 22.34952 22.47909 22.52446 22.53870 22.60571 22.60770 22.62663 22.66101 41.50630 41.53360 41.56516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C H H H H H H H H H H H H -0.278294 -0.222736 -0.250716 -0.004066 -0.503062 -0.508138 0.197792 0.234164 -0.753659 -0.259629 -0.666582 0.266102 0.289855 0.272673 0.281200 0.244899 0.230372 0.266905 0.238592 0.224811 0.221868 0.225183 0.252465 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.278294 -0.222736 -0.250716 -0.004066 0.052895 0.045735 0.197792 0.234164 -0.011484 0.203774 0.032934 0.00000 1.16579856e+00 2.08039947e-01 1.01246770e-01 1.13136419e+02 5.46243906e+00 9.56327021e+01 1.14390863e+00 -2.06025204e+00 7.20967708e+01 -8.7160 -1.4211 -0.0005 -0.0004 -0.0002 6.6979 33.4520 45.9132 65.5968 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4227 45.8993 65.5957 90.5955 131.9550 169.6219 222.7611 234.0651 259.0153 268.7558 324.8394 361.0576 387.6679 428.1176 466.3145 586.4249 595.6878 697.4197 716.2974 785.0743 796.3710 808.5670 820.5367 876.1980 930.0393 972.3073 980.3390 1015.5597 1032.6889 1067.8097 1091.0319 1099.3744 1100.1181 1154.1342 1164.5452 1188.6676 1278.1141 1294.2682 1304.4271 1356.9725 1371.2333 1391.1716 1414.9762 1435.2331 1440.3025 1449.6666 1456.4899 1464.2175 1484.9207 1596.9086 1620.8148 2993.4795 2996.5458 3032.1621 3087.5988 3087.9346 3095.1147 3107.0886 3111.3489 3120.8914 3125.5775 3217.2210 3234.3853 3.7937 4.4892 3.6764 3.7708 1.4260 1.5824 1.5926 2.8084 2.2063 2.6164 3.3169 4.4784 4.0313 5.4824 4.1310 2.7715 3.7084 7.1183 3.3080 3.1394 1.6160 1.2558 2.2737 2.1352 3.3050 1.2586 1.8890 2.8992 1.7735 1.1904 2.3025 2.0374 1.4825 1.6757 3.5976 1.3172 1.1247 3.4461 4.1919 1.3483 1.2437 1.2325 1.0869 1.2433 1.1181 1.0615 1.0996 1.0438 1.0509 8.0691 8.6122 1.0361 1.0359 1.0595 1.0975 1.0958 1.1028 1.0494 1.0609 1.1063 1.1018 1.1188 1.1171 0.0025 0.0056 0.0093 0.0182 0.0146 0.0268 0.0466 0.0907 0.0872 0.1113 0.2062 0.3440 0.3570 0.5920 0.5293 0.5615 0.7753 2.0399 1.0000 1.1400 0.6038 0.4837 0.9019 0.9658 1.6843 0.7010 1.0696 1.7617 1.1143 0.7997 1.6148 1.4508 1.0571 1.3151 2.8746 1.0965 1.0825 3.4011 4.2024 1.4628 1.3778 1.4054 1.2821 1.5089 1.3666 1.3143 1.3744 1.3185 1.3653 12.1237 13.3301 5.4702 5.4802 5.7390 6.1646 6.1565 6.2247 5.9690 6.0512 6.3485 6.3419 6.8231 6.8851 0.4785 7.0453 1.9292 0.2464 1.8323 0.4768 1.7573 7.0562 1.3064 4.8194 15.2677 4.3541 11.1852 2.1085 7.9659 4.3977 10.6513 5.0089 4.9571 0.7280 2.7109 7.1346 14.7126 13.4879 5.5120 3.1390 11.5307 42.4055 6.4818 8.8878 181.0307 32.0527 36.9345 23.4496 146.9776 0.0185 4.8221 162.5399 106.5768 13.2669 52.1311 27.4746 18.2276 16.6486 37.8041 18.8096 20.1026 16.0891 13.5143 225.7458 59.7150 16.7858 4.1516 29.1699 34.7579 9.2037 2.2593 8.9510 2.9234 28.2606 15.8301 0.0419 0.5052 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.08 -0.07 0.08 0.07 -0.10 0.01 0.04 0.21 -0.01 -0.02 0.01 0.02 0.02 -0.09 -0.07 -0.03 -0.08 0.03 0.00 0.03 -0.01 -0.02 0.07 0.02 -0.08 0.23 -0.03 -0.07 -0.06 -0.01 0.16 -0.14 0.02 0.03 -0.10 0.05 0.06 -0.13 -0.09 -0.05 -0.12 -0.11 -0.06 -0.08 0.05 -0.07 0.23 -0.09 -0.19 0.28 0.12 -0.05 0.34 -0.01 -0.11 0.12 -0.06 -0.21 -0.17 -0.01 0.16 -0.14 -0.03 0.20 -0.31 0.02 0.30 -0.02 0.02 -0.06 -0.04 -0.08 -0.03 0.32 -0.01 0.02 0.12 0.00 0.01 -0.02 0.03 0.06 -0.16 -0.05 -0.07 -0.16 0.00 0.00 0.06 0.00 -0.01 0.03 0.09 0.04 -0.21 0.03 -0.07 0.04 -0.02 0.10 0.01 0.05 0.11 -0.22 0.05 0.11 -0.17 -0.07 -0.09 -0.17 -0.08 -0.12 -0.19 0.12 0.07 -0.20 0.24 0.14 -0.28 -0.03 -0.05 -0.36 0.04 -0.10 0.18 0.05 -0.18 -0.03 -0.02 0.08 0.07 -0.04 0.13 -0.13 -0.05 0.21 0.09 0.00 0.07 0.04 -0.07 -0.06 -0.01 0.04 0.13 0.17 0.00 0.03 0.02 0.10 0.01 -0.08 -0.01 -0.03 -0.07 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