Gaussian 09 GINC-KIMIK2026 CBGUSER 000074517 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:6,7,10,11,5,4,8,9,3,1,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s3;s2s3;s8;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26629.inp" -scrdir="/scratch/" chk=000074517.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000074517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 8 9 5 8 9 5 6 7 12 13 14 15 16 17 18 19 20 10 11 21 22 23 24 25 26 1.2345 1.2325 1.466 1.4176 1.4169 1.5328 1.5291 1.5303 1.0971 1.0969 1.0923 1.0966 1.0931 1.0933 1.0942 1.0944 1.0961 1.5086 1.5134 1.0927 1.0955 1.0929 1.0935 1.095 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 8 5 5 5 6 6 7 3 3 3 4 4 13 4 4 4 15 15 16 4 4 4 18 18 19 1 1 3 2 2 3 8 8 8 21 21 22 9 9 9 24 24 25 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 9 6 7 12 7 12 12 4 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 10 10 3 11 11 21 22 23 22 23 23 24 25 26 25 26 26 120.4366 119.1197 120.4436 110.047 111.654 108.1821 109.9432 108.6537 108.2792 112.3576 108.1232 111.693 108.9597 109.2555 106.2275 109.5711 111.3157 113.1096 106.5134 106.5062 109.5048 112.5236 111.126 109.8761 109.0877 106.8433 107.1551 124.2951 118.7476 116.9567 125.3847 118.4829 116.1067 110.4527 108.7436 111.2866 107.4735 111.7313 106.9725 110.7122 108.8429 111.2866 107.2317 110.6183 108.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 8 8 8 9 9 9 5 5 9 9 5 5 8 8 6 6 6 7 7 7 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 6 6 6 12 12 12 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 4 13 14 4 13 14 1 10 1 10 2 11 2 11 3 13 14 3 13 14 3 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 24 25 26 24 25 26 89.996 -30.2869 -146.816 -90.003 149.7141 33.1849 -0.0048 -179.6908 179.9943 0.3082 150.0028 -31.8762 -29.9963 148.1247 61.0099 -179.1923 -63.5342 -61.3698 58.4279 174.086 179.5788 -60.6234 55.0347 175.4803 57.9291 -65.8632 -61.1347 -178.6859 57.5218 57.2015 -60.3496 175.8581 68.1767 -54.4907 -172.9107 -54.2626 -176.93 64.65 -172.8297 64.503 -53.9171 -107.9204 9.7875 127.3709 71.7838 -170.5083 -52.9249 135.2052 17.5806 -101.3348 -43.052 -160.6766 80.408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 133 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4517 LenP2D= 15850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.10D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00216 0.00358 0.00365 0.00550 0.01042 0.01304 0.01431 0.02141 0.03436 0.03770 0.03955 0.04822 0.05067 0.05231 0.05312 0.05452 0.05618 0.05668 0.06466 0.06583 0.06875 0.07187 0.07284 0.09887 0.13429 0.14492 0.15565 0.15913 0.16000 0.16002 0.16006 0.16018 0.16038 0.16082 0.16097 0.16280 0.16501 0.18181 0.20958 0.23683 0.24867 0.25226 0.25661 0.27233 0.28811 0.29748 0.30180 0.31464 0.32475 0.33526 0.33916 0.34064 0.34125 0.34153 0.34210 0.34262 0.34295 0.34377 0.34421 0.34441 0.34524 0.34565 0.34967 0.35822 0.36446 0.37699 0.44174 0.48219 0.65120 0.86226 0.91129 RFO step: Lambda=-6.95584807D-08. 1 2 0.00081039 0.00000040 0.00000035 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.38635 2.38540 2.82945 2.72899 2.70074 2.94722 2.92358 2.92328 2.10083 2.08395 2.08397 2.08882 2.09124 2.09106 2.09044 2.08349 2.08931 2.86561 2.88671 2.08288 2.08021 2.08370 2.08810 2.07883 2.08202 2.01643 2.11601 2.14918 1.98680 1.96837 1.81555 1.92733 1.87660 1.88044 2.00932 1.85286 1.89932 1.89226 1.91527 1.89084 1.91958 1.95554 1.94540 1.87527 1.86948 1.89521 1.93572 1.94805 1.92166 1.87822 1.87767 1.90047 2.07465 2.11219 2.09579 2.13345 2.09900 2.04973 1.93938 1.86781 1.96097 1.92431 1.84517 1.92718 1.94520 1.86775 1.96316 1.90556 1.88573 1.89536 1.63879 -0.45472 -2.48651 -1.56106 2.62862 0.59683 0.01962 3.12603 -3.06249 0.04392 2.83841 -0.35119 -0.36596 2.72762 1.22608 -2.98543 -0.92334 -0.98744 1.08423 -3.13686 -3.02001 -0.94833 1.11376 3.11259 1.02808 -1.09980 -0.93584 -3.02035 1.13495 1.11135 -0.97316 -3.10104 1.19832 -0.89586 -3.00864 -1.04647 -3.14065 1.02975 -3.09129 1.09771 -1.01507 -2.00223 0.09949 2.21759 1.17532 -3.00615 -0.88805 2.17183 0.08963 -1.99044 -0.92274 -3.00494 1.19817 0.00000 0.00012 0.00001 0.00005 -0.00014 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00005 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00017 0.00003 -0.00003 0.00006 -0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00006 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00002 -0.00003 0.00003 -0.00002 -0.00004 -0.00002 0.00010 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00007 0.00004 0.00004 -0.00004 0.00003 0.00001 0.00005 0.00001 -0.00012 0.00003 0.00002 0.00004 0.00002 0.00006 -0.00008 -0.00006 0.00002 -0.00006 0.00004 0.00003 -0.00005 0.00002 0.00012 0.00004 0.00001 0.00001 -0.00010 -0.00007 0.00009 0.00008 -0.00001 -0.00010 -0.00006 -0.00001 -0.00013 -0.00019 -0.00011 -0.00044 -0.00051 -0.00043 0.00003 -0.00007 0.00035 0.00026 0.00044 0.00048 0.00009 0.00014 -0.00032 -0.00027 -0.00027 -0.00024 -0.00019 -0.00019 -0.00027 -0.00022 -0.00022 -0.00030 -0.00033 -0.00040 -0.00037 -0.00041 -0.00048 -0.00040 -0.00043 -0.00051 -0.00013 -0.00024 -0.00020 -0.00004 -0.00016 -0.00011 -0.00003 -0.00014 -0.00010 -0.00041 -0.00031 -0.00037 -0.00031 -0.00021 -0.00027 -0.00070 -0.00069 -0.00072 -0.00074 -0.00073 -0.00076 0.00003 0.00011 0.00003 0.00008 -0.00014 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00005 0.00003 0.00001 0.00002 0.00000 0.00002 0.00004 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00000 0.00003 0.00006 0.00006 -0.00011 0.00005 0.00000 0.00002 -0.00005 0.00005 0.00001 -0.00003 -0.00006 -0.00001 -0.00004 0.00010 -0.00005 0.00007 0.00004 0.00001 -0.00004 -0.00003 0.00003 -0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00000 -0.00004 0.00005 -0.00001 0.00004 0.00000 -0.00003 0.00005 -0.00001 0.00001 0.00006 -0.00007 -0.00004 0.00028 -0.00009 -0.00017 0.00007 -0.00003 -0.00007 -0.00031 -0.00040 -0.00046 -0.00037 -0.00045 -0.00051 0.00028 0.00033 0.00035 0.00039 0.00017 0.00037 0.00011 0.00031 0.00008 0.00010 0.00022 0.00000 0.00002 0.00014 0.00006 0.00008 0.00020 -0.00026 -0.00026 -0.00022 -0.00020 -0.00019 -0.00016 -0.00020 -0.00019 -0.00016 0.00014 0.00011 0.00014 0.00008 0.00006 0.00009 0.00006 0.00004 0.00007 -0.00053 -0.00043 -0.00047 -0.00057 -0.00047 -0.00052 0.00171 0.00151 0.00175 0.00151 0.00132 0.00155 0.00001 0.00012 0.00006 0.00009 -0.00031 -0.00001 -0.00001 0.00006 -0.00003 0.00000 0.00003 0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00006 -0.00001 0.00000 -0.00001 0.00007 -0.00001 0.00000 0.00008 0.00003 -0.00008 0.00003 -0.00005 0.00000 0.00004 0.00003 0.00001 -0.00004 -0.00005 0.00000 -0.00011 0.00014 0.00000 0.00003 0.00007 0.00002 0.00001 -0.00002 -0.00009 0.00001 0.00003 0.00002 -0.00002 0.00009 -0.00006 -0.00006 -0.00002 -0.00001 0.00003 0.00007 -0.00005 -0.00001 0.00017 0.00003 0.00002 0.00007 -0.00018 -0.00011 0.00038 -0.00001 -0.00018 -0.00003 -0.00009 -0.00008 -0.00044 -0.00059 -0.00057 -0.00081 -0.00096 -0.00094 0.00031 0.00026 0.00070 0.00064 0.00061 0.00085 0.00020 0.00045 -0.00024 -0.00017 -0.00005 -0.00024 -0.00017 -0.00005 -0.00021 -0.00014 -0.00003 -0.00056 -0.00059 -0.00062 -0.00057 -0.00060 -0.00063 -0.00059 -0.00063 -0.00066 0.00001 -0.00014 -0.00006 0.00004 -0.00010 -0.00003 0.00003 -0.00011 -0.00003 -0.00094 -0.00074 -0.00084 -0.00088 -0.00068 -0.00078 0.00101 0.00083 0.00103 0.00077 0.00059 0.00079 2.38636 2.38552 2.82952 2.72908 2.70043 2.94721 2.92357 2.92334 2.10080 2.08395 2.08400 2.08885 2.09123 2.09108 2.09043 2.08349 2.08935 2.86555 2.88670 2.08288 2.08021 2.08377 2.08809 2.07882 2.08210 2.01646 2.11593 2.14922 1.98675 1.96838 1.81559 1.92736 1.87662 1.88040 2.00927 1.85285 1.89921 1.89240 1.91527 1.89087 1.91965 1.95556 1.94541 1.87525 1.86939 1.89522 1.93575 1.94807 1.92164 1.87831 1.87761 1.90041 2.07463 2.11218 2.09583 2.13352 2.09895 2.04972 1.93956 1.86784 1.96098 1.92437 1.84500 1.92708 1.94557 1.86775 1.96299 1.90554 1.88564 1.89527 1.63835 -0.45531 -2.48708 -1.56187 2.62766 0.59589 0.01993 3.12629 -3.06179 0.04457 2.83902 -0.35035 -0.36576 2.72806 1.22584 -2.98560 -0.92339 -0.98768 1.08406 -3.13691 -3.02022 -0.94848 1.11373 3.11203 1.02749 -1.10043 -0.93641 -3.02095 1.13432 1.11075 -0.97379 -3.10170 1.19833 -0.89599 -3.00870 -1.04643 -3.14075 1.02973 -3.09126 1.09761 -1.01510 -2.00316 0.09875 2.21675 1.17444 -3.00683 -0.88883 2.17284 0.09046 -1.98941 -0.92198 -3.00435 1.19896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000019 0.003411 0.000810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.377639e-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 R24 R25 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 8 9 5 8 9 5 6 7 12 13 14 15 16 17 18 19 20 10 11 21 22 23 24 25 26 1.2628 1.2623 1.4973 1.4441 1.4292 1.5596 1.5471 1.5469 1.1117 1.1028 1.1028 1.1054 1.1066 1.1065 1.1062 1.1025 1.1056 1.5164 1.5276 1.1022 1.1008 1.1026 1.105 1.1001 1.1018 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 8 5 5 5 6 6 7 3 3 3 4 4 13 4 4 4 15 15 16 4 4 4 18 18 19 1 1 3 2 2 3 8 8 8 21 21 22 9 9 9 24 24 25 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 9 6 7 12 7 12 12 4 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 10 10 3 11 11 21 22 23 22 23 23 24 25 26 25 26 26 115.5327 121.2387 123.1391 113.8351 112.7795 104.0233 110.4281 107.5215 107.7412 115.1256 106.1608 108.823 108.4184 109.7371 108.3372 109.9838 112.0442 111.4631 107.4452 107.1134 108.5873 110.9087 111.6151 110.103 107.6142 107.5826 108.889 118.8687 121.0197 120.0802 122.2377 120.2639 117.441 111.1183 107.0175 112.355 110.2548 105.7205 110.4194 111.4515 107.0145 112.4809 109.1807 108.0445 108.5959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 8 8 8 9 9 9 5 5 9 9 5 5 8 8 6 6 6 7 7 7 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 6 6 6 12 12 12 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 5 5 5 5 5 5 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 4 13 14 4 13 14 1 10 1 10 2 11 2 11 3 13 14 3 13 14 3 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 24 25 26 24 25 93.8958 -26.0536 -142.4667 -89.4419 150.6088 34.1956 1.1242 179.1084 -175.4676 2.5166 162.6289 -20.122 -20.9681 156.281 70.2492 -171.0526 -52.9033 -56.5762 62.122 -179.7287 -173.0337 -54.3355 63.8138 178.3382 58.9048 -63.014 -53.6198 -173.0532 65.028 63.6755 -55.7578 -177.6767 68.6589 -51.3288 -172.3823 -59.9583 -179.946 59.0005 -177.1179 62.8944 -58.1591 -114.7191 5.7004 127.0585 67.3408 -172.2396 -50.8816 124.4368 5.1356 -114.0438 -52.8692 -172.1704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:6,7,10,11,5,4,8,9,3,1,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s3;s2s3;s8;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.134372 0.000000 2.346401 2.355726 0.000000 3.535031 4.206932 2.491627 0.000000 2.866211 3.601066 1.465990 1.532823 0.000000 4.565575 3.791605 2.974881 1.529054 2.508864 0.000000 3.058264 4.675968 3.010467 1.530283 2.534247 2.505193 0.000000 1.234522 2.914192 1.417554 3.340707 2.502814 4.029243 3.219726 0.000000 3.611011 1.232528 1.416945 3.322938 2.485672 3.155984 4.051469 2.460217 0.000000 2.364640 2.650372 2.494865 4.639585 3.859282 5.002070 4.438252 1.508637 2.822093 0.000000 4.777726 2.364031 2.487047 3.801443 2.889717 3.490020 4.936431 3.742700 1.513405 4.216713 0.000000 4.290921 5.210629 3.416076 1.097134 2.145405 2.148219 2.144445 4.267546 4.241850 5.645573 4.446693 0.000000 2.517711 4.417555 2.086337 2.155313 1.096926 3.455987 2.752393 2.599484 3.328887 4.072763 3.753735 2.466110 0.000000 3.836591 3.861511 2.127447 2.155683 1.092299 2.765717 3.470496 3.361128 2.647525 4.582100 2.426744 2.432048 1.751007 0.000000 5.318174 4.705523 3.993934 2.159608 3.460164 1.096606 2.747779 4.910474 4.201314 5.860069 4.532483 2.456612 4.287500 3.737967 0.000000 5.231776 3.945614 3.319367 2.178968 2.750406 1.093067 3.468365 4.589081 3.210263 5.532587 3.045547 2.501258 3.752716 2.558356 1.754638 0.000000 4.381129 2.974183 2.732388 2.201276 2.840552 1.093311 2.770928 3.657847 2.648329 4.348932 3.301663 3.083627 3.834485 3.231930 1.754751 1.785540 0.000000 2.761422 4.071456 2.794659 2.195857 2.882014 2.737915 1.094176 2.746475 3.704209 3.694883 4.847723 3.075147 3.225742 3.882103 3.059184 3.764686 2.551435 0.000000 2.667186 5.282067 3.315058 2.178728 2.753939 3.467433 1.094447 3.230902 4.578072 4.553111 5.464228 2.521822 2.518605 3.733402 3.765127 4.323734 3.774301 1.782765 0.000000 4.078340 5.490177 4.037041 2.164171 3.478556 2.781706 1.096064 4.275699 4.946201 5.404117 5.757159 2.435592 3.719971 4.291323 2.572030 3.773459 3.151592 1.758857 1.762620 0.000000 3.012115 2.410657 2.872678 4.717292 4.239004 4.807714 4.410605 2.149877 2.942431 1.092674 4.425508 5.790660 4.641515 4.986475 5.553553 5.416131 3.982002 3.493589 4.728343 5.243401 0.000000 2.461464 3.725957 3.394812 5.386188 4.626997 5.908204 4.961062 2.130319 3.894573 1.095503 5.252608 6.344465 4.626546 5.417768 6.710541 6.510050 5.294572 4.210787 4.883680 5.900888 1.764345 0.000000 3.129232 2.458991 2.752151 5.162876 4.160163 5.425415 5.233197 2.160426 2.689265 1.092866 3.862899 6.136476 4.421263 4.660125 6.376174 5.764794 4.775483 4.577590 5.374999 6.234691 1.809025 1.758824 0.000000 4.728217 3.159468 2.670584 4.044295 2.838309 4.090800 5.221783 3.838883 2.157941 4.456493 1.093492 4.539330 3.449682 2.184245 5.155196 3.630422 4.091304 5.266070 5.557202 6.114900 4.904023 5.386907 4.025285 0.000000 5.597794 2.476574 3.374122 4.833226 3.966604 4.340920 5.910932 4.473871 2.135408 4.626821 1.095030 5.501241 4.808565 3.508750 5.323112 3.841453 3.999626 5.710113 6.478114 6.708395 4.754901 5.661791 4.080649 1.761888 0.000000 5.262344 2.978338 2.938141 3.460740 2.922453 2.883526 4.763799 4.320971 2.162151 4.966869 1.089596 3.963184 3.902368 2.319186 3.830946 2.184615 2.904433 4.816569 5.412057 5.430382 5.049747 6.019875 4.774639 1.795013 1.767483 0.000000 1.2344587 1.0809925 0.7153285 -9.93855 -9.91047 -9.90706 -9.88617 -9.88575 -9.87391 -0.99238 -0.97131 -0.87530 -0.74193 -0.69958 -0.67313 -0.63408 -0.62059 -0.58252 -0.52953 -0.47125 -0.45183 -0.44647 -0.42646 -0.41350 -0.39880 -0.39534 -0.38390 -0.38061 -0.36954 -0.35409 -0.34722 -0.34315 -0.33795 -0.32710 -0.31635 -0.30487 -0.29821 -0.29183 -0.23652 -0.22092 -0.21077 -0.07021 -0.01570 0.06660 0.07924 0.09176 0.10315 0.11226 0.11600 0.11938 0.12449 0.13744 0.14217 0.14468 0.16173 0.17632 0.17982 0.18404 0.18793 0.19154 0.20191 0.20674 0.21102 0.21661 0.22088 0.24168 0.25645 0.26732 0.27547 0.28717 0.29738 0.30750 0.30844 0.32411 0.32705 0.34894 0.35434 0.37203 0.37381 0.39447 0.40035 0.41524 0.43584 0.45010 0.47415 0.47522 0.48613 0.50528 0.51817 0.54050 0.56407 0.59828 0.63692 0.65150 0.67860 0.72893 0.76198 0.76756 0.83146 0.85830 0.86640 0.88626 0.90435 0.92637 0.94414 0.96782 0.99132 1.00433 1.04934 1.07118 1.07319 1.08575 1.11281 1.13060 1.13234 1.14355 1.16975 1.18200 1.19968 1.23087 1.29306 1.31010 1.33547 1.40118 1.45078 1.69400 1.70635 22.38486 22.43351 22.49274 22.60386 22.62181 22.63363 22.64681 22.67486 31.48576 41.55006 41.55896 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 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1.105616 4.412393 5.050628 5.549521 5.706431 2.484467 3.793567 4.360378 2.508273 3.768795 3.203180 1.784660 1.796449 0.000000 3.120030 2.510824 2.929907 4.896045 4.305310 5.349386 4.514125 2.172277 3.084186 1.102212 4.601285 5.910816 4.593688 5.056049 6.071874 6.041454 4.661125 3.647800 4.599441 5.419286 0.000000 2.491782 3.818578 3.441223 5.446291 4.602424 6.308821 5.007436 2.118572 4.052416 1.100801 5.492158 6.271852 4.459496 5.391690 7.068953 6.966909 5.867045 4.403536 4.685243 5.992901 1.807408 0.000000 3.198683 2.443522 2.840247 5.328448 4.250918 5.894532 5.351141 2.187981 2.855279 1.102645 4.169474 6.225959 4.412479 4.744385 6.812987 6.335613 5.327640 4.736466 5.316343 6.393952 1.757636 1.809571 0.000000 4.853990 3.179374 2.793072 4.071601 2.949981 4.062895 5.291333 4.038630 2.188395 4.757652 1.104975 4.576027 3.655909 2.216853 5.147904 3.649788 3.937669 5.284816 5.687651 6.156639 5.134489 5.698098 4.389293 0.000000 5.687842 2.487801 3.413114 4.802285 4.025584 4.320075 5.826833 4.607484 2.127696 4.913106 1.100068 5.541346 4.931152 3.569933 5.311109 3.995888 3.777537 5.528055 6.430633 6.605523 4.942119 5.979405 4.454764 1.797179 0.000000 5.184498 3.132406 2.916143 3.331389 2.906070 2.707605 4.571531 4.344510 2.198741 5.135309 1.101757 3.949483 3.940654 2.370107 3.705721 2.231731 2.472178 4.522230 5.276309 5.223854 5.180341 6.165490 5.028758 1.785789 1.788020 0.000000 1.2225150 1.0023927 0.6629536 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 4656 NPrTT= 23281 LenC2= 4500 LenP2D= 15687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.06D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.003957236445 -517.857378026531 0.146579209914 -518.262215612855 -0.404837586324 -518.337576425785 -0.075360812929 -518.372610160857 -0.035033735072 -518.384942553010 -0.012332392153 -518.385488893995 -0.000546340985 -518.385499393648 -0.000010499653 -518.385424168495 0.000075225153 -518.385423404976 0.000000763519 -518.385424589321 -0.000001184344 -518.385424630189 -0.000000040869 -518.385424644630 -0.000000014441 -518.385424645241 -0.000000000611 -518.385424645352 -0.000000000111 -518.385424645349 0.000000000003 -518.385424645 16 5.165061621979e+02 -2.565045907815e+03 8.523301239809e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.06671202e-01 -1.04451966e+00 6.61380153e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027662055 0.024215234 0.020406065 0.021860896 0.004267502 -0.032896117 0.006417031 -0.001038769 0.000422268 0.006673654 0.000416293 -0.010844223 -0.008392171 0.012372940 0.012360117 -0.012525604 -0.003927827 -0.003249559 -0.009996184 0.003770322 0.000082410 0.021479432 -0.009794182 -0.018985634 -0.013711504 -0.018037200 0.022855045 0.007452133 0.008318341 0.001223570 0.004251879 -0.002308608 0.006421865 -0.004641881 -0.001193566 0.006486664 0.001296088 0.006237355 0.002500938 0.004244633 -0.006114898 0.001886680 -0.004757163 -0.000505509 -0.004450887 0.001284995 -0.008292284 0.002776156 0.006653574 0.001069299 -0.002405110 0.005777731 0.000996885 -0.001857182 0.002835684 0.005399166 0.002171990 -0.005989238 -0.000831637 -0.004511555 0.003935018 -0.006968979 -0.003369878 -0.003102701 0.006019408 0.002862288 0.005353120 -0.007621525 -0.004655158 -0.004062660 -0.000377766 0.007812190 0.002604911 -0.001282237 -0.004596002 -0.007279617 -0.004787758 0.001553061 0.032896117 0.009655324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -518.399371174020 -518.399381219659 -0.000010045638 -518.399381094944 0.000000124715 -518.399381280658 -0.000000185715 -518.399381307972 -0.000000027313 -518.399381309227 -0.000000001255 -518.399381309277 -0.000000000050 -518.399381309290 -0.000000000013 -518.399381309295 -0.000000000005 -518.399381309 9 5.158413657761e+02 -2.536978867777e+03 8.387733916699e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757281 -18.751797 -14.055478 -10.024985 -10.017333 -9.939114 -9.916140 -9.912990 -9.895357 -9.892559 -9.879345 -0.975896 -0.957882 -0.857608 -0.731934 -0.695073 -0.671807 -0.630415 -0.616991 -0.577168 -0.524569 -0.460397 -0.448666 -0.442791 -0.426840 -0.404116 -0.392861 -0.390087 -0.382429 -0.377451 -0.370014 -0.352780 -0.346844 -0.340317 -0.337082 -0.327512 -0.315320 -0.303057 -0.294102 -0.292638 -0.234916 -0.220776 -0.213772 -0.074430 -0.022674 0.065066 0.077059 0.089644 0.098516 0.108369 0.111028 0.118209 0.121956 0.134408 0.137625 0.143173 0.153260 0.165791 0.168318 0.175967 0.179289 0.185192 0.191682 0.196752 0.206673 0.211293 0.218800 0.238680 0.250192 0.256237 0.264493 0.278270 0.289538 0.299099 0.312106 0.319206 0.327992 0.335698 0.345756 0.354975 0.373316 0.373628 0.391533 0.417214 0.424382 0.436959 0.461572 0.466142 0.469554 0.485095 0.497147 0.514153 0.558937 0.587141 0.636192 0.658393 0.689965 0.723844 0.748601 0.765015 0.794308 0.848714 0.863299 0.878615 0.897705 0.902970 0.921077 0.975728 0.988384 0.994683 1.029639 1.053403 1.073654 1.083165 1.088317 1.114203 1.132503 1.147217 1.149959 1.172880 1.185000 1.193724 1.275230 1.302866 1.322351 1.408927 1.457108 1.655172 1.705335 22.369661 22.410208 22.484725 22.601441 22.614199 22.621120 22.636232 22.660985 31.475201 41.531844 41.553891 29.116890 29.116908 22.045920 15.958942 15.958853 15.957941 15.960081 15.954521 15.954647 15.956992 15.956875 2.408580 2.625633 2.191041 1.411817 1.505504 1.484551 1.505986 1.352730 1.703654 1.412806 1.342685 1.535692 1.255193 1.445561 1.044584 1.091312 1.169269 1.142807 1.326702 1.677654 1.911370 1.447482 1.136538 1.298573 1.236517 1.569849 1.439304 1.246018 1.232324 2.072699 2.363962 2.393716 2.150433 2.127478 1.283992 1.466927 1.087817 1.108873 1.366498 1.311367 1.209209 1.265256 1.149325 1.050009 1.215256 1.365514 1.242880 1.134018 1.181521 1.256865 1.150833 1.284212 1.533869 1.406046 1.458758 1.518504 1.229544 1.305808 1.461223 1.478669 1.393437 1.806375 1.650683 1.429823 1.737039 1.601923 1.805091 1.614761 1.541438 1.727976 1.776522 2.674963 2.627740 1.777676 2.115357 2.058511 2.687197 2.315393 2.793412 2.232966 2.703301 1.802692 2.043044 2.414773 2.347515 2.257011 2.227753 2.539826 2.606928 2.649215 2.803662 2.883056 2.952333 2.768691 2.934857 2.869317 2.855440 3.060632 2.954789 2.731879 2.644524 2.963163 2.615100 2.723674 2.667433 2.628420 2.756351 2.733938 2.666835 2.669285 2.663489 2.921018 2.726029 2.712591 2.977333 3.723567 5.124437 5.102736 57.403617 57.405718 57.414996 57.391206 57.393885 57.389522 57.395223 57.372802 80.073721 105.845928 105.844511 5.158413657761D+02 PT1659.500S Tue Jun 6 15:50:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.220411 -0.195714 -0.137223 -0.029346 -0.451249 -0.718040 -0.696397 0.220533 0.202356 -0.761591 -0.795767 0.212625 0.263868 0.242766 0.227646 0.200244 0.244828 0.219957 0.241080 0.212962 0.267175 0.250663 0.235409 0.236053 0.270044 0.257529 0.00000 -9.93911 -9.91614 -9.91299 -9.89536 -9.89256 -9.87935 -0.97590 -0.95788 -0.85761 -0.73193 -0.69507 -0.67181 -0.63042 -0.61699 -0.57717 -0.52457 -0.46040 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13252 0.85916 0.97272 0.87277 1.19744 1.14337 1.03471 0.36650 0.31180 0.36546 1.13253 0.85916 0.97472 0.86720 1.03454 1.32486 1.01590 0.28926 0.42989 0.30558 1.15931 0.83095 0.82867 0.72346 0.98974 0.95997 1.10385 0.17022 0.05714 0.35456 1.17437 0.81419 0.72818 0.53478 0.86648 0.85925 0.87205 0.09075 0.01162 0.06062 1.17433 0.81419 0.73108 0.66530 0.76608 0.98188 0.88343 0.04430 0.19506 0.15057 1.17426 0.81433 0.72443 0.69847 0.92138 0.87901 0.90321 0.24276 0.15315 0.19532 1.17425 0.81433 0.72474 0.69649 0.91777 0.89258 0.89710 0.21304 0.16836 0.19579 1.17465 0.81410 0.80134 0.24846 0.87558 0.81654 0.75103 0.05599 0.06148 0.13381 1.17463 0.81414 0.79885 0.25276 0.78769 0.87566 0.78789 0.08905 0.08774 0.11156 1.17419 0.81429 0.72876 0.70564 0.86362 0.95246 0.92507 0.14999 0.21097 0.20707 1.17418 0.81427 0.72563 0.72579 0.94870 0.87542 0.91722 0.23840 0.17882 0.19502 0.51499 0.28376 0.50758 0.22745 0.51768 0.26389 0.51024 0.26754 0.51289 0.28683 0.51061 0.26664 0.51045 0.27842 0.50898 0.24242 0.51147 0.27940 0.50094 0.23556 0.50683 0.25179 0.50284 0.24756 0.50524 0.25715 0.50550 0.22779 0.50730 0.22453 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.256454 -0.233651 -0.177872 -0.012291 -0.406222 -0.706330 -0.694441 0.267033 0.220027 -0.732061 -0.793458 0.201248 0.264965 0.218429 0.222217 0.200279 0.222754 0.211127 0.248598 0.209132 0.263504 0.241378 0.249608 0.237608 0.266710 0.268164 0.00000 -6.66034739e-01 -9.77587311e-01 5.04417979e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6929 -2.4848 1.2821 3.2686 -67.4535 -72.5485 -67.9579 4.1948 2.5210 -6.2829 1.8664 -3.2285 1.3621 4.1948 2.5210 -6.2829 -4.7608 -23.2851 2.0568 4.7319 15.6966 7.2159 -1.4543 1.8753 -2.2784 -7.5563 -1222.7380 -1001.8955 -285.2760 -3.5883 9.5182 -39.4425 -14.2329 -17.1298 5.6352 -360.7483 -255.5340 -217.1351 -8.6143 -5.3746 -7.5036 0 -518.3993813 4.248E-9 3.495E-5 1.3876301,-2.4003134,1.0126833,3.1186968,1.8743177,-4.6711545 C01 [X(C8H15N1O2)] -0.6660347 -0.9775873 0.504418 @ 0.000001368 0.000002240 0.000003883 0.000081754 0.000003236 -0.000092006 0.000059465 -0.000132147 -0.000043556 0.000008048 -0.000011744 0.000018291 -0.000028958 0.000003747 0.000002598 0.000010986 0.000000776 0.000023952 0.000028611 0.000014624 0.000003546 0.000011256 0.000058466 -0.000030021 -0.000132254 0.000105919 0.000118201 -0.000036735 -0.000010777 0.000009976 0.000021157 0.000026714 0.000003941 0.000004711 -0.000001002 -0.000003909 0.000014617 -0.000003674 0.000009058 0.000013111 -0.000026988 0.000006657 -0.000014709 -0.000012967 -0.000003429 0.000002710 -0.000008128 0.000003283 -0.000002976 0.000001992 -0.000006236 -0.000013143 -0.000003720 0.000000726 -0.000011690 0.000000481 0.000005258 -0.000020247 -0.000000483 -0.000002752 0.000004052 0.000001839 -0.000012687 0.000000923 0.000011064 -0.000006162 0.000016797 0.000001047 -0.000011233 -0.000007266 -0.000014281 0.000009479 0.000006405 0.000002702 -0.000003724 -0.000017995 -0.000008939 -0.000003133 142.09109999999998 AuxInfo=1/0/N:6,7,10,11,5,4,8,9,3,1,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s3;s2s3;s8;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000074517 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:6,7,10,11,5,4,8,9,3,1,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s3;s2s3;s8;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5254.inp" -scrdir="/scratch/" chk=000074517-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000431 0.000093 0.080075 0.033808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.967383e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 663.9647522361 140 324 140 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:6,7,10,11,5,4,8,9,3,1,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s3;s2s3;s8;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.176591 0.000000 2.332609 2.358094 0.000000 3.481501 4.444669 2.580164 0.000000 2.710391 3.698207 1.497283 1.559602 0.000000 4.739731 4.365547 3.240247 1.547091 2.603063 0.000000 3.146614 4.825890 3.090315 1.546930 2.587199 2.541086 0.000000 1.262803 2.924822 1.444117 3.417764 2.488233 4.349002 3.326395 0.000000 3.651213 1.262301 1.429170 3.444892 2.550269 3.491093 4.119578 2.526766 0.000000 2.422363 2.727368 2.565186 4.773318 3.900293 5.465419 4.533705 1.516415 2.988190 0.000000 4.820285 2.422919 2.527487 3.790946 2.946779 3.501244 4.893544 3.852721 1.527580 4.455263 0.000000 4.063860 5.458838 3.461017 1.111714 2.123331 2.159864 2.162632 4.239593 4.372619 5.684238 4.494007 0.000000 2.226736 4.437376 2.092159 2.176073 1.102779 3.527010 2.831670 2.495744 3.368912 3.991198 3.863899 2.383961 0.000000 3.657485 3.941668 2.126852 2.193206 1.102790 2.801321 3.532483 3.327632 2.683834 4.619839 2.478192 2.469589 1.788150 0.000000 5.458880 5.288180 4.227904 2.187272 3.550408 1.105354 2.733002 5.191402 4.522333 6.285729 4.562022 2.516312 4.344491 3.813249 0.000000 5.381587 4.665697 3.649028 2.214335 2.880588 1.106634 3.516743 4.939197 3.683236 6.068840 3.215919 2.495810 3.831831 2.633464 1.783220 0.000000 4.716849 3.557951 2.994002 2.206971 2.903487 1.106542 2.847994 4.080650 2.922412 4.944910 3.129477 3.097570 3.919799 3.181907 1.779350 1.797141 0.000000 3.063470 4.161300 2.864413 2.199571 2.921298 2.797950 1.106215 2.952708 3.712926 3.877292 4.721606 3.094375 3.317437 3.901649 3.065357 3.846255 2.655674 0.000000 2.583625 5.287342 3.316796 2.205703 2.795405 3.512828 1.102537 3.172143 4.576572 4.430292 5.450892 2.536782 2.597653 3.817913 3.762769 4.383235 3.855498 1.782537 0.000000 4.186985 5.716938 4.140462 2.188854 3.536978 2.777605 1.105616 4.412393 5.050627 5.549520 5.706431 2.484466 3.793567 4.360378 2.508273 3.768795 3.203180 1.784660 1.796448 0.000000 3.120030 2.510824 2.929907 4.896044 4.305309 5.349385 4.514125 2.172277 3.084186 1.102212 4.601285 5.910816 4.593688 5.056049 6.071874 6.041454 4.661124 3.647799 4.599440 5.419285 0.000000 2.491781 3.818578 3.441223 5.446291 4.602424 6.308821 5.007436 2.118572 4.052416 1.100801 5.492159 6.271852 4.459495 5.391690 7.068953 6.966908 5.867045 4.403536 4.685243 5.992900 1.807409 0.000000 3.198683 2.443522 2.840247 5.328447 4.250918 5.894531 5.351141 2.187981 2.855278 1.102645 4.169474 6.225959 4.412479 4.744384 6.812987 6.335612 5.327640 4.736465 5.316342 6.393952 1.757636 1.809572 0.000000 4.853989 3.179373 2.793073 4.071600 2.949981 4.062895 5.291333 4.038629 2.188395 4.757652 1.104975 4.576027 3.655909 2.216854 5.147905 3.649788 3.937669 5.284816 5.687650 6.156639 5.134489 5.698098 4.389292 0.000000 5.687842 2.487801 3.413115 4.802285 4.025584 4.320075 5.826833 4.607484 2.127696 4.913106 1.100069 5.541346 4.931152 3.569934 5.311110 3.995888 3.777537 5.528055 6.430633 6.605523 4.942118 5.979405 4.454764 1.797179 0.000000 5.184498 3.132406 2.916144 3.331389 2.906070 2.707606 4.571531 4.344510 2.198741 5.135309 1.101757 3.949484 3.940654 2.370108 3.705721 2.231731 2.472178 4.522230 5.276309 5.223854 5.180341 6.165490 5.028758 1.785789 1.788020 0.000000 C8H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:6,7,10,11,5,4,8,9,3,1,2/E:(1,2)(3,4)(7,8)(10,11)/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s3;s2s3;s8;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2225152 1.0023927 0.6629536 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= 4656 NPrTT= 23281 LenC2= 4500 LenP2D= 15687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.06D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.024572817231 -517.808299189988 0.216273627243 -518.269845228046 -0.461546038058 -518.378491842955 -0.108646614910 -518.390838709827 -0.012346866871 -518.399177237645 -0.008338527819 -518.399391876862 -0.000214639217 -518.399411267638 -0.000019390775 -518.399417015203 -0.000005747565 -518.399366759654 0.000050255549 -518.399366878139 -0.000000118485 -518.399366926083 -0.000000047944 -518.399367077973 -0.000000151889 -518.399367088086 -0.000000010113 -518.399367088205 -0.000000000119 -518.399367088284 -0.000000000079 -518.399367088306 -0.000000000022 -518.399367088 17 5.158414971612e+02 -2.536978941658e+03 8.387733251729e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 402653184 MDV= 353860482 LenX= 353860482 LenY= 353840441 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122549. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.15D-15 1.23D-09 XBig12= 1.64D+02 8.52D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.15D-15 1.23D-09 XBig12= 5.70D+01 1.68D+00. 78 vectors produced by pass 2 Test12= 5.15D-15 1.23D-09 XBig12= 6.11D-02 2.91D-02. 78 vectors produced by pass 3 Test12= 5.15D-15 1.23D-09 XBig12= 2.31D-05 4.59D-04. 36 vectors produced by pass 4 Test12= 5.15D-15 1.23D-09 XBig12= 1.45D-09 4.02D-06. 3 vectors produced by pass 5 Test12= 5.15D-15 1.23D-09 XBig12= 6.76D-14 4.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 351 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.949 -0.241 111.237 7.786 -2.281 80.861 163.179 -13.417 202.013 29.644 -24.712 146.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT899.600S Tue Jun 6 15:54:52 2017 -18.75729 -18.75179 -14.05548 -10.02499 -10.01734 -9.93911 -9.91613 -9.91300 -9.89536 -9.89255 -9.87934 -0.97590 -0.95788 -0.85761 -0.73193 -0.69508 -0.67181 -0.63041 -0.61699 -0.57717 -0.52457 -0.46040 -0.44867 -0.44279 -0.42684 -0.40411 -0.39286 -0.39009 -0.38243 -0.37746 -0.37002 -0.35278 -0.34685 -0.34032 -0.33708 -0.32751 -0.31532 -0.30306 -0.29410 -0.29264 -0.23492 -0.22078 -0.21377 -0.07443 -0.02268 0.06507 0.07706 0.08965 0.09851 0.10836 0.11103 0.11821 0.12195 0.13442 0.13763 0.14317 0.15325 0.16579 0.16831 0.17596 0.17927 0.18518 0.19168 0.19675 0.20667 0.21129 0.21880 0.23867 0.25018 0.25622 0.26450 0.27827 0.28953 0.29911 0.31211 0.31921 0.32800 0.33570 0.34575 0.35498 0.37331 0.37364 0.39152 0.41721 0.42437 0.43698 0.46155 0.46613 0.46957 0.48510 0.49716 0.51413 0.55894 0.58713 0.63618 0.65838 0.69000 0.72383 0.74858 0.76499 0.79428 0.84871 0.86328 0.87860 0.89770 0.90297 0.92109 0.97571 0.98838 0.99468 1.02963 1.05340 1.07365 1.08316 1.08831 1.11420 1.13250 1.14721 1.14996 1.17288 1.18498 1.19372 1.27521 1.30287 1.32234 1.40894 1.45712 1.65516 1.70534 22.36966 22.41020 22.48473 22.60144 22.61420 22.62112 22.63623 22.66099 31.47520 41.53184 41.55390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.256437 -0.233648 -0.177950 -0.011912 -0.406203 -0.706279 -0.694474 0.266993 0.220138 -0.732139 -0.793527 0.201133 0.264951 0.218343 0.222192 0.200243 0.222705 0.211093 0.248590 0.209103 0.263540 0.241406 0.249637 0.237623 0.266733 0.268145 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.256437 -0.233648 -0.177950 0.189222 0.077092 -0.061140 -0.025687 0.266993 0.220138 0.022443 -0.021025 0.00000 8.56080111e-01 8.19734758e-01 4.98766536e-01 1.04949331e+02 -2.41132833e-01 1.11237195e+02 7.78561507e+00 -2.28128727e+00 8.08607370e+01 -16.5465 -6.9636 -0.0009 -0.0008 -0.0007 7.8052 41.1085 59.1430 73.5640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7985 59.0499 73.4999 133.7774 150.3255 161.2235 212.4941 245.8635 256.2293 264.2897 272.4163 299.7856 373.5864 384.2113 403.8898 448.0205 490.5271 555.6267 561.2908 595.6148 627.4213 703.6853 780.3030 843.8132 910.7753 934.6204 953.4101 963.5756 976.7910 1017.5630 1036.4664 1039.5177 1076.5461 1125.0642 1142.9734 1192.7243 1224.7904 1243.4709 1295.9691 1314.7141 1347.0112 1372.2229 1377.9862 1379.3718 1390.6459 1398.4671 1430.0871 1444.1896 1449.9317 1461.3833 1466.0527 1470.6456 1478.0184 1483.9422 1492.7966 1605.1205 1610.9752 2959.2130 2968.6984 2982.2957 3002.8374 3012.2445 3035.5266 3062.1951 3067.0342 3072.7127 3093.7286 3098.7373 3102.2057 3103.0756 3131.5047 3131.8946 3.4539 3.4194 4.0941 3.9321 2.1574 1.3203 1.0367 1.0164 2.8600 4.6370 1.4259 2.1264 2.1639 2.9720 4.6614 1.8594 3.3432 3.2403 3.1003 3.8025 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