Gaussian 09 GINC-KIMIK2097 CBGUSER 000016823 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.08319999999998 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:22OOO1O1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12610.inp" -scrdir="/scratch/" chk=000016823.chk nprocshared=8 mem=21GB #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 000016823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 21 12 22 11 12 6 7 11 13 8 12 14 9 15 16 10 17 18 10 19 20 1.3555 0.981 1.3555 0.9809 1.222 1.222 1.5343 1.5358 1.5029 1.0996 1.5358 1.503 1.0996 1.4988 1.0974 1.097 1.4986 1.0974 1.0971 1.3384 1.0862 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 15 6 6 6 10 10 17 7 7 10 8 8 9 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 7 11 13 11 13 13 8 12 14 12 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 19 9 20 20 3 5 5 4 6 6 111.9235 111.9212 113.5371 109.2989 110.3151 110.5616 106.3635 106.5041 113.5388 109.2764 110.3169 110.5659 106.3682 106.516 114.4164 109.1218 110.3197 107.4057 108.832 106.4052 114.4285 109.1165 110.3153 107.3976 108.8349 106.4073 123.5192 117.3959 119.0849 123.527 117.3912 119.0818 124.2656 110.6828 125.0515 124.2747 110.6753 125.0499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 21 21 22 22 7 7 7 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 7 7 13 13 5 5 5 12 12 12 14 14 14 5 5 8 8 14 14 5 5 15 15 16 16 6 6 17 17 18 18 7 7 19 19 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 3 5 4 6 8 12 14 8 12 14 8 12 14 9 15 16 9 15 16 9 15 16 1 3 1 3 1 3 10 17 18 10 17 18 10 17 18 2 4 2 4 2 4 10 19 10 19 10 19 9 20 9 20 9 20 8 20 8 20 0.0929 179.9776 0.0872 179.966 -48.5545 75.382 -167.8336 75.3925 -160.671 -43.8866 -167.8253 -43.8887 72.8956 35.9701 -84.3676 159.0718 -87.2879 152.3745 35.8139 157.4751 37.1375 -79.4231 88.0011 -92.1153 -146.3185 33.5651 -31.1697 148.7139 35.8999 -84.4315 159.011 -87.3328 152.3358 35.7783 157.4114 37.08 -79.4775 88.0052 -92.1171 -146.3254 33.5522 -31.1623 148.7153 -11.4798 168.4783 109.8075 -70.2345 -135.3809 44.5772 -11.4069 168.5407 109.8756 -70.1769 -135.3131 44.6345 -1.1336 178.9196 178.909 -1.0377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4097 LenP2D= 14705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.03D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00534 0.00615 0.00727 0.01317 0.01376 0.01813 0.02184 0.02279 0.03109 0.03376 0.03925 0.04175 0.04203 0.04564 0.04912 0.05044 0.05186 0.05818 0.05975 0.06056 0.09057 0.09359 0.09711 0.10049 0.13943 0.15196 0.15729 0.15997 0.16000 0.16002 0.17669 0.19683 0.21035 0.21964 0.24978 0.25096 0.26426 0.27141 0.28083 0.28490 0.31717 0.32064 0.32110 0.33568 0.33744 0.33975 0.33996 0.34013 0.34175 0.34661 0.35249 0.35709 0.45571 0.51140 0.51204 0.53870 0.56150 0.88412 0.94515 RFO step: Lambda=-1.55398974D-07. 1 2 0.00088780 0.00000067 0.00000074 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.66014 1.88137 2.66015 1.88137 2.36008 2.36008 2.94587 2.92621 2.88719 2.09454 2.92620 2.88721 2.09454 2.86834 2.09445 2.08980 2.86835 2.09445 2.08980 2.56662 2.07491 2.07491 1.89972 1.89973 1.95238 1.95846 1.88257 1.93436 1.89659 1.83389 1.95240 1.95840 1.88258 1.93437 1.89661 1.83390 1.96175 1.90558 1.90009 1.92119 1.91421 1.85800 1.96174 1.90557 1.90010 1.92120 1.91420 1.85801 2.15949 2.03554 2.08816 2.15948 2.03555 2.08815 2.11409 1.95746 2.20999 2.11409 1.95745 2.21004 -0.00877 3.07504 -0.00914 3.07550 -1.00327 1.18343 -3.08809 1.18346 -2.91302 -0.90136 -3.08804 -0.90134 1.11032 0.73056 -1.40651 2.85492 -1.46941 2.67671 0.65495 2.80707 0.66999 -1.35177 0.58817 -2.61506 2.78475 -0.41848 -1.45288 1.62707 0.73062 -1.40645 2.85496 -1.46928 2.67684 0.65506 2.80716 0.67009 -1.35168 0.58780 -2.61454 2.78436 -0.41798 -1.45324 1.62761 -0.23038 2.90725 1.89785 -1.24771 -2.34668 0.79095 -0.23044 2.90718 1.89778 -1.24779 -2.34672 0.79089 -0.02763 3.11806 3.11805 -0.01945 -0.00013 -0.00004 -0.00013 -0.00004 0.00001 0.00001 0.00004 0.00001 -0.00009 -0.00002 0.00001 -0.00009 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00005 0.00002 0.00004 -0.00006 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00000 -0.00012 0.00000 0.00004 0.00004 -0.00021 0.00007 0.00009 0.00003 0.00007 0.00009 0.00004 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00006 0.00006 0.00008 0.00012 0.00019 -0.00009 -0.00016 -0.00015 0.00007 0.00012 0.00018 -0.00009 -0.00017 -0.00013 0.00003 -0.00002 -0.00004 0.00004 -0.00002 0.00001 0.00004 -0.00002 -0.00003 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00006 0.00008 -0.00012 0.00004 0.00007 -0.00013 -0.00023 0.00022 0.00014 -0.00018 0.00021 0.00024 0.00026 0.00025 0.00028 0.00030 0.00025 0.00028 0.00030 -0.00016 -0.00021 -0.00019 -0.00031 -0.00036 -0.00034 0.00001 -0.00004 -0.00002 0.00001 0.00050 0.00014 0.00063 -0.00018 0.00031 -0.00016 -0.00021 -0.00019 -0.00031 -0.00036 -0.00034 -0.00001 -0.00006 -0.00004 0.00045 0.00012 0.00057 0.00024 0.00025 -0.00008 0.00012 0.00012 0.00014 0.00014 0.00016 0.00016 0.00012 0.00012 0.00014 0.00014 0.00016 0.00016 -0.00007 -0.00007 -0.00007 -0.00007 -0.00027 -0.00008 -0.00028 -0.00008 0.00002 0.00002 0.00014 0.00008 -0.00030 -0.00006 0.00008 -0.00031 -0.00006 -0.00004 0.00002 -0.00006 -0.00004 0.00002 -0.00006 0.00005 0.00001 0.00001 -0.00010 -0.00011 0.00006 0.00022 -0.00007 -0.00010 -0.00035 0.00024 0.00004 0.00029 -0.00007 -0.00011 -0.00037 0.00021 0.00004 -0.00013 -0.00007 0.00008 0.00005 0.00003 0.00005 -0.00013 -0.00008 0.00008 0.00006 0.00002 0.00002 0.00008 -0.00010 0.00002 0.00007 -0.00009 0.00003 0.00014 -0.00019 0.00004 0.00016 -0.00023 -0.00018 -0.00060 -0.00018 -0.00066 0.00030 0.00040 0.00078 0.00038 0.00048 0.00086 0.00074 0.00085 0.00122 -0.00012 -0.00016 -0.00009 -0.00038 -0.00042 -0.00035 -0.00041 -0.00044 -0.00037 -0.00182 -0.00226 -0.00166 -0.00210 -0.00199 -0.00243 -0.00015 -0.00018 -0.00010 -0.00047 -0.00051 -0.00043 -0.00045 -0.00049 -0.00041 -0.00174 -0.00224 -0.00156 -0.00205 -0.00193 -0.00243 -0.00018 -0.00014 -0.00026 -0.00022 -0.00014 -0.00010 -0.00016 -0.00012 -0.00024 -0.00019 -0.00013 -0.00009 0.00033 0.00028 0.00029 0.00024 -0.00039 -0.00007 -0.00039 -0.00007 0.00006 0.00006 -0.00008 0.00015 -0.00021 -0.00003 0.00015 -0.00022 -0.00003 -0.00003 0.00002 -0.00004 -0.00003 0.00002 -0.00004 0.00007 0.00002 0.00002 -0.00004 -0.00005 0.00013 0.00035 0.00011 -0.00019 -0.00051 0.00009 0.00011 0.00042 0.00010 -0.00021 -0.00054 0.00008 0.00007 -0.00015 -0.00011 0.00012 0.00002 0.00004 0.00008 -0.00015 -0.00011 0.00011 0.00003 0.00003 0.00001 0.00008 -0.00009 0.00001 0.00007 -0.00008 0.00009 0.00023 -0.00031 0.00008 0.00024 -0.00036 -0.00041 -0.00038 -0.00004 -0.00083 0.00051 0.00065 0.00104 0.00063 0.00076 0.00116 0.00099 0.00113 0.00152 -0.00028 -0.00037 -0.00028 -0.00069 -0.00078 -0.00069 -0.00039 -0.00049 -0.00039 -0.00181 -0.00176 -0.00152 -0.00147 -0.00217 -0.00212 -0.00031 -0.00040 -0.00029 -0.00078 -0.00087 -0.00077 -0.00046 -0.00055 -0.00044 -0.00129 -0.00212 -0.00099 -0.00182 -0.00168 -0.00251 -0.00006 -0.00002 -0.00012 -0.00008 0.00002 0.00005 -0.00004 0.00000 -0.00010 -0.00005 0.00003 0.00007 0.00026 0.00022 0.00022 0.00018 2.65975 1.88130 2.65976 1.88129 2.36014 2.36014 2.94579 2.92636 2.88698 2.09451 2.92636 2.88699 2.09451 2.86831 2.09447 2.08976 2.86831 2.09447 2.08976 2.56669 2.07493 2.07493 1.89968 1.89968 1.95251 1.95880 1.88268 1.93417 1.89607 1.83398 1.95251 1.95881 1.88268 1.93416 1.89607 1.83398 1.96183 1.90543 1.89998 1.92131 1.91423 1.85804 1.96182 1.90542 1.89999 1.92131 1.91423 1.85805 2.15950 2.03561 2.08807 2.15949 2.03562 2.08807 2.11418 1.95768 2.20968 2.11417 1.95769 2.20968 -0.00918 3.07466 -0.00918 3.07467 -1.00276 1.18408 -3.08705 1.18409 -2.91226 -0.90020 -3.08705 -0.90022 1.11184 0.73028 -1.40688 2.85464 -1.47009 2.67593 0.65426 2.80667 0.66951 -1.35216 0.58636 -2.61681 2.78323 -0.41995 -1.45505 1.62496 0.73032 -1.40684 2.85467 -1.47006 2.67596 0.65429 2.80671 0.66955 -1.35213 0.58651 -2.61666 2.78337 -0.41980 -1.45492 1.62510 -0.23044 2.90723 1.89773 -1.24779 -2.34666 0.79100 -0.23048 2.90718 1.89768 -1.24785 -2.34670 0.79096 -0.02736 3.11828 3.11827 -0.01928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000026 0.004004 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.458739e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 21 12 22 11 12 6 7 11 13 8 12 14 9 15 16 10 17 18 10 19 20 1.4077 0.9956 1.4077 0.9956 1.2489 1.2489 1.5589 1.5485 1.5278 1.1084 1.5485 1.5278 1.1084 1.5179 1.1083 1.1059 1.5179 1.1083 1.1059 1.3582 1.098 1.098 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 15 6 6 6 10 10 17 7 7 10 8 8 9 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 7 11 13 11 13 13 8 12 14 12 14 14 9 15 16 15 16 16 10 17 18 17 18 18 10 19 19 9 20 20 3 5 5 4 6 6 108.8461 108.8464 111.8633 112.2113 107.8633 110.8309 108.6664 105.0741 111.864 112.2078 107.8639 110.8312 108.6679 105.0746 112.4002 109.1816 108.8673 110.0761 109.6761 106.4553 112.3993 109.1811 108.8678 110.0767 109.6756 106.4562 123.7294 116.6277 119.6425 123.7288 116.6285 119.6423 121.1284 112.1541 126.623 121.1286 112.1534 126.6262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 21 21 22 22 7 7 7 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 7 7 13 13 5 5 5 12 12 12 14 14 14 5 5 8 8 14 14 5 5 15 15 16 16 6 6 17 17 18 18 7 7 19 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 11 11 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 5 4 6 8 12 14 8 12 14 8 12 14 9 15 16 9 15 16 9 15 16 1 3 1 3 1 3 10 17 18 10 17 18 10 17 18 2 4 2 4 2 4 10 19 10 19 10 19 9 20 9 20 9 20 8 20 8 -0.5024 176.1868 -0.5236 176.2134 -57.483 67.8058 -176.9345 67.8075 -166.9037 -51.644 -176.9318 -51.6431 63.6166 41.8582 -80.5871 163.5747 -84.1908 153.364 37.5258 160.833 38.3877 -77.4505 33.6999 -149.8317 159.5546 -23.977 -83.2439 93.2245 41.8616 -80.5834 163.5773 -84.1835 153.3714 37.5321 160.8386 38.3936 -77.4457 33.6787 -149.8019 159.532 -23.9486 -83.2644 93.2551 -13.1998 166.573 108.7387 -71.4885 -134.4546 45.3182 -13.203 166.5691 108.7347 -71.4933 -134.4574 45.3146 -1.5828 178.6517 178.6509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:22OOO1O1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.295073 0.000000 2.279423 5.307573 0.000000 5.307659 2.279535 5.371650 0.000000 2.352678 3.125459 2.421033 3.249059 0.000000 3.125825 2.352639 3.249359 2.421112 1.534299 0.000000 3.614720 4.107820 2.863768 3.396776 1.535771 2.568003 0.000000 4.108390 3.614836 3.397439 2.863894 2.568078 1.535831 2.993905 0.000000 4.585603 4.763399 3.245074 3.459911 2.551052 2.897550 1.498774 2.500592 0.000000 4.762987 4.586134 3.459177 3.246135 2.897365 2.551152 2.500635 1.498626 1.338420 0.000000 1.355491 4.244526 1.221978 4.644812 1.502900 2.477290 2.497716 3.159089 3.295475 3.534524 0.000000 4.244690 1.355487 4.644897 1.222001 2.477012 1.502984 3.158560 2.497899 3.535048 3.296186 3.769521 0.000000 2.386279 2.828916 3.201653 3.445800 1.099609 2.175937 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85941 0.95323 0.86617 1.12912 1.10508 1.24313 0.32760 0.30091 0.47605 1.13230 0.85941 0.95323 0.86615 1.12913 1.10506 1.24315 0.32758 0.30089 0.47604 1.13248 0.85919 0.97551 0.83673 1.17362 1.18376 1.04155 0.31321 0.33209 0.34872 1.13248 0.85919 0.97551 0.83674 1.17361 1.18369 1.04160 0.31328 0.33206 0.34869 1.17422 0.81401 0.72467 0.61554 0.84900 0.93238 0.88519 0.05823 0.11678 0.03741 1.17422 0.81401 0.72467 0.61556 0.84897 0.93234 0.88518 0.05822 0.11674 0.03745 1.17421 0.81420 0.72424 0.65462 0.93867 0.85994 0.90250 0.20211 0.02336 0.17715 1.17421 0.81420 0.72424 0.65457 0.93864 0.85996 0.90254 0.20204 0.02334 0.17719 1.17440 0.81419 0.75160 0.48998 0.78780 0.90463 0.91443 0.22631 0.07419 0.03735 1.17440 0.81419 0.75159 0.48999 0.78779 0.90463 0.91445 0.22630 0.07414 0.03739 1.17457 0.81382 0.81074 0.20512 0.91095 0.80342 0.75614 0.15186 0.07258 0.18507 1.17457 0.81382 0.81074 0.20516 0.91087 0.80342 0.75619 0.15186 0.07261 0.18506 0.51446 0.20928 0.51446 0.20928 0.51490 0.25059 0.51358 0.25583 0.51493 0.25061 0.51353 0.25586 0.52103 0.27210 0.52097 0.27222 0.47845 0.14240 0.47848 0.14238 0.0010 2.5707 0.0008 2.5707 -70.1443 -67.7904 -64.4956 0.0022 1.1510 -0.0024 -2.6675 -0.3136 2.9811 0.0022 1.1510 -0.0024 0.0209 -6.2171 0.0011 -0.0129 59.3678 0.0066 -0.0064 0.0152 0.0031 -15.6863 -1103.0298 -788.0741 -327.6803 -0.0028 -11.8025 0.0124 -0.0011 -4.3743 0.0128 -242.7333 -241.1665 -178.2800 -0.0012 -21.3147 -0.0029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:22OOO1O1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.572727 0.000000 2.314955 5.189628 0.000000 5.189991 2.314962 6.092346 0.000000 2.436788 2.768094 2.484068 3.712127 0.000000 2.768316 2.436791 3.712249 2.484111 1.558885 0.000000 3.760190 3.317591 2.901825 4.076808 1.548481 2.574055 0.000000 3.318058 3.760128 4.077180 2.901799 2.574066 1.548481 3.044035 0.000000 4.325180 4.151832 3.591931 4.058667 2.548144 2.892794 1.517862 2.537326 0.000000 4.152307 4.324870 4.059149 3.591573 2.892819 2.548132 2.537330 1.517865 1.358196 0.000000 1.407687 4.177786 1.248899 5.005275 1.527837 2.562246 2.532728 3.145045 3.276099 3.496544 0.000000 4.177930 1.407693 5.005271 1.248898 2.562202 1.527847 3.144954 2.532740 3.496419 3.276019 3.906966 0.000000 2.832842 2.359737 2.971552 3.963023 1.108384 2.172248 2.173694 3.512018 3.466182 3.925428 2.107988 2.719201 0.000000 2.359961 2.833023 3.963139 2.971791 2.172254 1.108381 3.512014 2.173711 3.925426 3.466199 2.719279 2.108001 2.499865 0.000000 4.590781 2.853465 3.865831 3.861027 2.180365 2.984858 1.108336 3.661302 2.165011 3.186027 3.440776 3.002178 2.369873 3.945240 0.000000 3.989699 4.197900 2.476101 5.173392 2.174459 3.503686 1.105875 3.935957 2.158059 3.316702 2.600688 4.194087 2.613736 4.311225 1.773629 0.000000 2.854017 4.590778 3.861435 3.865934 2.984830 2.180356 3.661258 1.108334 3.186005 2.165020 3.002242 3.440806 3.945228 2.369917 4.462876 4.358538 0.000000 4.198352 3.989741 5.173750 2.476199 3.503703 2.174465 3.935977 1.105873 3.316705 2.158054 4.194169 2.600746 4.311229 2.613728 4.358616 4.911099 1.773637 0.000000 5.288407 5.024104 4.208624 4.902864 3.536513 3.983502 2.236830 3.527441 1.097995 2.127307 4.151589 4.455514 4.373283 5.023314 2.666911 2.507152 4.120769 4.203981 0.000000 5.024669 5.288086 4.903449 4.208230 3.983532 3.536503 3.527440 2.236843 2.127304 1.097994 4.455669 4.151499 5.023315 4.373310 4.120773 4.203978 2.666963 2.507141 2.444370 0.000000 0.995578 5.540859 2.378316 6.168076 3.296319 3.741246 4.479841 4.117579 4.996414 4.845056 1.969309 5.171177 3.661385 3.318617 5.378016 4.519035 3.478816 5.004841 5.872364 5.628919 0.000000 5.540936 0.995578 6.167647 2.378332 3.740981 3.296340 4.116934 4.479771 4.844374 4.995970 5.171018 1.969318 3.318362 3.661667 3.478009 5.004191 5.378051 4.519105 5.628073 5.871888 6.512792 0.000000 1.3498835 0.7360376 0.6569398 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= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4096 LenP2D= 14666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.16D-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= 138 138 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -610.666206260836 -610.565684140689 0.100522120147 -610.857802549436 -0.292118408746 -610.817044025290 0.040758524145 -610.953880000375 -0.136835975084 -610.989615858809 -0.035735858435 -610.989883683314 -0.000267824504 -610.989912823100 -0.000029139786 -610.989913259350 -0.000000436250 -610.990045589784 -0.000132330434 -610.990045974836 -0.000000385052 -610.990045771889 0.000000202947 -610.990046060606 -0.000000288717 -610.990046064327 -0.000000003721 -610.990046064595 -0.000000000268 -610.990046064665 -0.000000000070 -610.990046064675 -0.000000000010 -610.990046064660 0.000000000015 -610.990046065 18 6.090124853127e+02 -2.907307439938e+03 9.493313491516e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 2818572288 MDV= 2769779550 LenX= 2769779550 LenY= 2769759509 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. 3.82075360e-04 1.01137332e+00 3.10035118e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001220140 0.032046782 -0.001056184 -0.001229915 0.032017319 0.001071572 -0.033824313 -0.026868217 0.014953324 0.033785909 -0.026828667 -0.014968200 -0.004868624 0.001744105 -0.017798483 0.004882985 0.001699186 0.017749550 0.005608993 -0.006574183 -0.000874871 -0.005556215 -0.006478166 0.000920775 -0.005686714 -0.002174954 -0.005627909 0.005714034 -0.002326354 0.005611957 0.026151756 -0.004560057 -0.011163117 -0.026180612 -0.004581375 0.011240097 0.002525934 0.006828737 0.002759884 -0.002508411 0.006822144 -0.002760122 0.004623602 0.002547530 -0.006696811 -0.005321801 0.001468162 -0.003054607 -0.004629243 0.002557317 0.006735293 0.005275748 0.001464350 0.003026571 -0.002209650 -0.006031697 -0.004968833 0.002181612 -0.005952907 0.004926278 -0.011218445 0.001580289 0.005436598 0.011263229 0.001600658 -0.005462760 0.033824313 0.012098554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -611.007130480677 -611.007237519157 -0.000107038480 -611.007236617807 0.000000901350 -611.007238087090 -0.000001469283 -611.007290099889 -0.000052012799 -611.007290185899 -0.000000086011 -611.007290329742 -0.000000143843 -611.007290469183 -0.000000139441 -611.007290517689 -0.000000048505 -611.007290517996 -0.000000000307 -611.007290518075 -0.000000000079 -611.007290518096 -0.000000000021 -611.007290518105 -0.000000000009 -611.007290518 13 6.081805650303e+02 -2.886795326522e+03 9.395450226742e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 2818572288 MDV= 2769779550 LenX= 2769779550 LenY= 2769759509 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. (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 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 -18.819520 -18.819520 -18.774715 -18.774713 -10.045235 -10.045219 -9.936651 -9.936576 -9.905843 -9.905832 -9.901057 -9.900545 -1.025253 -1.024495 -0.944219 -0.944204 -0.782567 -0.700151 -0.695474 -0.630949 -0.592882 -0.546981 -0.542987 -0.476173 -0.467211 -0.454872 -0.437929 -0.419345 -0.411225 -0.402275 -0.389431 -0.374167 -0.364922 -0.364703 -0.347369 -0.345163 -0.337753 -0.329654 -0.295035 -0.286802 -0.283108 -0.279247 -0.249519 -0.233423 -0.213437 -0.065453 -0.053079 -0.015366 0.028104 0.031228 0.096142 0.098154 0.109215 0.115822 0.127448 0.139823 0.145606 0.149414 0.151743 0.154177 0.182565 0.184970 0.199901 0.201599 0.212957 0.226471 0.239101 0.256974 0.264782 0.284034 0.295187 0.321464 0.329077 0.340135 0.347014 0.356222 0.372788 0.380298 0.391927 0.404667 0.416114 0.420786 0.435767 0.441710 0.455636 0.468858 0.484536 0.487626 0.517311 0.529643 0.551714 0.572081 0.598579 0.606806 0.630210 0.632286 0.687440 0.698483 0.734376 0.737084 0.763952 0.779739 0.788157 0.801925 0.819038 0.832746 0.842584 0.893938 0.912567 0.915955 0.991262 1.011284 1.024143 1.035636 1.083713 1.125589 1.129661 1.133607 1.186255 1.200415 1.211216 1.326344 1.370002 1.485896 1.600001 1.624406 1.713809 1.715339 22.332223 22.438695 22.454557 22.592417 22.620036 22.649786 22.656122 22.721303 41.449366 41.456285 41.531694 41.538387 29.116073 29.116073 29.116801 29.116911 15.956227 15.958017 15.957384 15.956277 15.956531 15.957475 15.955940 15.957983 2.502274 2.515187 2.857972 2.857974 1.405809 1.566482 1.504320 1.681808 1.659819 1.604288 1.825991 1.434433 1.090658 1.668970 1.370749 2.389510 2.104501 1.425379 1.727610 1.399904 1.712169 1.398467 1.581259 1.499649 1.716226 1.786526 1.520175 2.242269 2.303333 1.551220 2.425981 2.472132 1.165547 2.248144 2.333907 1.365505 1.571792 1.578748 1.264899 1.391702 1.404641 1.913066 1.730371 1.702194 1.833729 1.627857 1.047100 1.258497 1.524767 1.712852 1.895117 1.520064 1.376763 1.460759 1.917193 1.500173 1.299970 1.516513 1.290430 2.057159 1.671612 1.276553 1.724196 1.493526 2.013443 1.941091 1.695677 1.881761 2.231829 1.647779 1.872528 2.220217 2.133762 1.795255 3.038217 3.346164 2.216768 1.916083 2.726624 1.994786 2.319011 2.516327 2.357503 2.872138 2.572481 2.472915 2.622699 1.856533 2.388630 2.563084 2.885360 2.690333 2.638456 3.078891 2.895003 2.948892 3.050768 2.752196 3.096742 2.961368 3.103534 3.123211 2.783632 2.869749 2.655294 2.720042 2.928638 2.669336 2.705194 2.755598 2.909928 3.595338 4.940554 4.241451 5.214831 5.191886 57.411305 57.395160 57.401820 57.405232 57.413593 57.387319 57.389828 57.380503 105.854359 105.852766 105.841153 105.841469 6.081805650303D+02 PT1144.500S 2017-04-22T22:10:28.000+02:00 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 O O O O C C C C C C C C H H H H H H H H H H -0.392998 -0.392945 -0.196848 -0.196856 -0.207425 -0.207366 -0.470982 -0.470923 -0.174872 -0.174864 0.115719 0.115704 0.276259 0.276259 0.234507 0.230596 0.234464 0.230604 0.206870 0.206810 0.379149 0.379138 0.00000 -10.04522 -9.93665 -9.93658 -9.90584 -9.90583 -9.90106 -9.90055 -1.02525 -1.02450 -0.94422 -0.94420 -0.78257 -0.70015 -0.69547 -0.63095 -0.59288 -0.54698 -0.54299 -0.47617 -0.46721 -0.45487 -0.43793 -0.41934 -0.41122 -0.40228 -0.38943 -0.37417 -0.36492 -0.36470 -0.34737 -0.34516 -0.33775 -0.32965 -0.29504 -0.28680 -0.28311 -0.27925 -0.24952 -0.23342 -0.21344 -0.06545 -0.05308 -0.01537 0.02810 0.03123 0.09614 0.09815 0.10921 0.11582 0.12745 0.13982 0.14561 0.14941 0.15174 0.15418 0.18256 0.18497 0.19990 0.20160 0.21296 0.22647 0.23910 0.25697 0.26478 0.28403 0.29519 0.32146 0.32908 0.34014 0.34701 0.35622 0.37279 0.38030 0.39193 0.40467 0.41611 0.42079 0.43577 0.44171 0.45564 0.46886 0.48454 0.48763 0.51731 0.52964 0.55171 0.57208 0.59858 0.60681 0.63021 0.63229 0.68744 0.69848 0.73438 0.73708 0.76395 0.77974 0.78816 0.80192 0.81904 0.83275 0.84258 0.89394 0.91257 0.91596 0.99126 1.01128 1.02414 1.03564 1.08371 1.12559 1.12966 1.13361 1.18625 1.20041 1.21122 1.32634 1.37000 1.48590 1.60000 1.62441 1.71381 1.71534 22.33222 22.43870 22.45456 22.59242 22.62004 22.64979 22.65612 22.72130 41.44937 41.45628 41.53169 41.53839 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|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 -18.81952 -18.81952 -18.77471 -18.77471 -10.04524 -10.04522 -9.93665 -9.93658 -9.90584 -9.90583 -9.90106 -9.90055 -1.02525 -1.02450 -0.94422 -0.94420 -0.78257 -0.70015 -0.69547 -0.63095 -0.59288 -0.54698 -0.54299 -0.47617 -0.46721 -0.45487 -0.43793 -0.41934 -0.41122 -0.40228 -0.38943 -0.37417 -0.36492 -0.36470 -0.34737 -0.34516 -0.33775 -0.32965 -0.29504 -0.28680 -0.28311 -0.27925 -0.24952 -0.23342 -0.21344 -0.06545 -0.05308 -0.01537 0.02810 0.03123 0.09614 0.09815 0.10921 0.11582 0.12745 0.13982 0.14561 0.14941 0.15174 0.15418 0.18256 0.18497 0.19990 0.20160 0.21296 0.22647 0.23910 0.25697 0.26478 0.28403 0.29519 0.32146 0.32908 0.34014 0.34701 0.35622 0.37279 0.38030 0.39193 0.40467 0.41611 0.42079 0.43577 0.44171 0.45564 0.46886 0.48454 0.48763 0.51731 0.52964 0.55171 0.57208 0.59858 0.60681 0.63021 0.63229 0.68744 0.69848 0.73438 0.73708 0.76395 0.77974 0.78816 0.80192 0.81904 0.83275 0.84258 0.89394 0.91257 0.91596 0.99126 1.01128 1.02414 1.03564 1.08371 1.12559 1.12966 1.13361 1.18625 1.20041 1.21122 1.32634 1.37000 1.48590 1.60000 1.62441 1.71381 1.71534 22.33222 22.43870 22.45456 22.59242 22.62004 22.64979 22.65612 22.72130 41.44937 41.45628 41.53169 41.53839 0.36971 0.44760 0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06767 0.06776 -0.06111 0.06374 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85937 0.95282 0.89210 1.11691 1.19833 1.12945 0.33721 0.44826 0.36461 1.13237 0.85937 0.95282 0.89210 1.11690 1.19844 1.12934 0.33722 0.44833 0.36454 1.13254 0.85914 0.97826 0.84989 1.13652 1.08130 1.15729 0.26721 0.37070 0.38769 1.13254 0.85914 0.97826 0.84989 1.13654 1.08122 1.15735 0.26723 0.37062 0.38774 1.17428 0.81406 0.72251 0.63186 0.83077 0.92209 0.88634 0.03336 0.13225 0.05188 1.17428 0.81406 0.72251 0.63187 0.83076 0.92208 0.88636 0.03336 0.13222 0.05192 1.17424 0.81423 0.72128 0.67677 0.94340 0.84407 0.89579 0.21076 0.03392 0.16186 1.17424 0.81423 0.72129 0.67676 0.94339 0.84407 0.89580 0.21075 0.03392 0.16186 1.17445 0.81421 0.75087 0.51086 0.76695 0.90155 0.91372 0.24570 0.08272 0.03086 1.17445 0.81421 0.75087 0.51086 0.76696 0.90156 0.91370 0.24570 0.08275 0.03083 1.17472 0.81383 0.80983 0.25650 0.92898 0.72733 0.75285 0.12330 0.14820 0.11684 1.17472 0.81383 0.80983 0.25650 0.92897 0.72735 0.75283 0.12332 0.14816 0.11687 0.50493 0.19946 0.50493 0.19947 0.50970 0.25448 0.50702 0.24343 0.50971 0.25448 0.50702 0.24343 0.51518 0.27690 0.51518 0.27690 0.47173 0.14523 0.47173 0.14523 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 O O O O C C C C C C C C H H H H H H H H H H -0.431416 -0.431428 -0.220542 -0.220524 -0.199404 -0.199419 -0.476326 -0.476311 -0.191884 -0.191881 0.147623 0.147625 0.295619 0.295600 0.235819 0.249555 0.235812 0.249547 0.207919 0.207920 0.383048 0.383048 0.00000 8.95548757e-05 5.62732302e-01 8.54729932e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 1.4303 0.0002 1.4303 -76.7169 -66.0720 -65.9056 0.0023 -11.0413 0.0019 -7.1520 3.4928 3.6592 0.0023 -11.0413 0.0019 0.0014 -5.6775 -0.0109 -0.0162 35.3076 -0.0020 0.0039 -1.2679 0.0018 -11.7468 -1326.3604 -626.6410 -442.4830 0.1250 -197.7688 0.0523 0.0063 -40.2620 -0.0007 -271.7059 -258.6794 -169.4006 0.0323 -18.0782 0.0340 0 -611.0072905 4.792E-9 4.625E-5 -5.3173669,2.5968245,2.7205424,0.0017193,-8.2089617,0.0013978 C01 [X(C8H10O4)] 0.0000896 0.5627323 0.0000855 @ -0.000021114 -0.000082482 -0.000074207 0.000028617 -0.000060290 0.000091682 0.000008636 -0.000026339 -0.000014430 -0.000010072 0.000004427 0.000035869 -0.000130300 0.000049543 0.000046580 0.000140391 0.000079069 -0.000036136 -0.000022272 -0.000024148 -0.000014382 0.000025239 -0.000023542 0.000012358 -0.000021929 0.000008688 -0.000047102 0.000020903 0.000008828 0.000046426 0.000056780 0.000103669 0.000088275 -0.000064711 0.000024411 -0.000144560 0.000008722 -0.000036262 -0.000015198 -0.000017547 -0.000035738 0.000019414 -0.000000526 0.000018326 -0.000003151 0.000001760 -0.000000538 0.000009119 -0.000000653 0.000018169 0.000005120 -0.000001838 -0.000000275 -0.000008322 -0.000010052 -0.000013587 0.000010069 0.000010027 -0.000013063 -0.000008965 0.000038909 -0.000000010 -0.000016268 -0.000038969 0.000001144 0.000017807 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:22OOO1O1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000016823 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:22OOO1O1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4422.inp" -scrdir="/scratch/" chk=000016823-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 000016823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000198 0.000058 0.007182 0.002089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.489150e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 728.0624071103 140 328 140 45 45 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 22 22 22 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 0 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:22OOO1O1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.572728 0.000000 2.314956 5.189629 0.000000 5.189992 2.314962 6.092347 0.000000 2.436788 2.768095 2.484068 3.712127 0.000000 2.768317 2.436791 3.712250 2.484111 1.558886 0.000000 3.760191 3.317591 2.901825 4.076808 1.548482 2.574055 0.000000 3.318058 3.760128 4.077180 2.901799 2.574066 1.548481 3.044035 0.000000 4.325180 4.151832 3.591931 4.058667 2.548143 2.892794 1.517861 2.537326 0.000000 4.152307 4.324870 4.059149 3.591573 2.892819 2.548132 2.537330 1.517865 1.358196 0.000000 1.407687 4.177787 1.248899 5.005276 1.527837 2.562247 2.532729 3.145045 3.276099 3.496544 0.000000 4.177930 1.407693 5.005271 1.248899 2.562202 1.527847 3.144954 2.532740 3.496419 3.276019 3.906966 0.000000 2.832842 2.359738 2.971552 3.963023 1.108385 2.172249 2.173695 3.512018 3.466182 3.925428 2.107989 2.719201 0.000000 2.359962 2.833023 3.963140 2.971791 2.172254 1.108381 3.512014 2.173710 3.925426 3.466198 2.719279 2.108001 2.499865 0.000000 4.590782 2.853465 3.865831 3.861028 2.180365 2.984858 1.108336 3.661302 2.165010 3.186027 3.440777 3.002178 2.369874 3.945241 0.000000 3.989699 4.197900 2.476101 5.173392 2.174459 3.503686 1.105875 3.935957 2.158059 3.316702 2.600688 4.194086 2.613736 4.311225 1.773629 0.000000 2.854017 4.590779 3.861435 3.865935 2.984830 2.180357 3.661258 1.108334 3.186005 2.165020 3.002242 3.440807 3.945229 2.369917 4.462876 4.358537 0.000000 4.198352 3.989741 5.173750 2.476199 3.503703 2.174465 3.935977 1.105874 3.316705 2.158054 4.194169 2.600747 4.311230 2.613728 4.358616 4.911099 1.773637 0.000000 5.288407 5.024104 4.208623 4.902864 3.536512 3.983503 2.236830 3.527441 1.097995 2.127307 4.151589 4.455514 4.373283 5.023313 2.666911 2.507152 4.120768 4.203981 0.000000 5.024669 5.288086 4.903449 4.208230 3.983531 3.536503 3.527440 2.236843 2.127304 1.097994 4.455669 4.151499 5.023316 4.373309 4.120773 4.203978 2.666963 2.507141 2.444371 0.000000 0.995577 5.540860 2.378316 6.168076 3.296319 3.741246 4.479842 4.117578 4.996414 4.845056 1.969308 5.171177 3.661385 3.318617 5.378016 4.519034 3.478816 5.004841 5.872363 5.628919 0.000000 5.540936 0.995577 6.167647 2.378332 3.740982 3.296339 4.116933 4.479771 4.844373 4.995970 5.171018 1.969318 3.318362 3.661667 3.478008 5.004190 5.378051 4.519105 5.628073 5.871888 6.512792 0.000000 C8H10O4 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 0 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:1.3,2.3,7.3,8.3,10.1,12.1/rA:22OOO1O1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s3s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3498834 0.7360374 0.6569397 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= 4278 NPrTT= 22018 LenC2= 4096 LenP2D= 14666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.16D-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= 138 138 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -610.695060647755 -610.572226807344 0.122833840412 -610.869873269098 -0.297646461755 -610.800142045885 0.069731223213 -610.979625093817 -0.179483047931 -611.006605295452 -0.026980201635 -611.007157012742 -0.000551717290 -611.007174933010 -0.000017920268 -611.007175451824 -0.000000518814 -611.007288496343 -0.000113044519 -611.007288788817 -0.000000292473 -611.007288565319 0.000000223498 -611.007288876698 -0.000000311379 -611.007288879349 -0.000000002651 -611.007288879535 -0.000000000186 -611.007288879580 -0.000000000045 -611.007288879602 -0.000000000022 -611.007288879598 0.000000000005 -611.007288880 18 6.081805920470e+02 -2.886795207312e+03 9.395449192749e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121497. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 1.40D+02 7.23D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 6.88D+01 2.24D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 1.30D-01 4.35D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 7.77D-05 1.23D-03. 45 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 8.77D-09 9.53D-06. 5 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 1.03D-12 1.04D-07. 1 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 3.14D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 315 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.365 -0.003 82.122 -3.664 -0.001 93.494 162.632 -0.008 134.447 -26.847 -0.002 188.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT766.300S 2017-04-22T22:14:17.000+02:00 -18.81952 -18.81952 -18.77471 -18.77471 -10.04524 -10.04522 -9.93665 -9.93658 -9.90584 -9.90583 -9.90106 -9.90055 -1.02525 -1.02450 -0.94422 -0.94420 -0.78257 -0.70015 -0.69547 -0.63095 -0.59288 -0.54698 -0.54299 -0.47617 -0.46721 -0.45487 -0.43793 -0.41935 -0.41123 -0.40228 -0.38943 -0.37417 -0.36492 -0.36470 -0.34737 -0.34516 -0.33775 -0.32965 -0.29504 -0.28680 -0.28311 -0.27925 -0.24952 -0.23342 -0.21344 -0.06545 -0.05308 -0.01537 0.02810 0.03123 0.09615 0.09816 0.10922 0.11582 0.12745 0.13982 0.14560 0.14941 0.15173 0.15418 0.18257 0.18498 0.19990 0.20160 0.21295 0.22647 0.23910 0.25697 0.26477 0.28404 0.29519 0.32146 0.32908 0.34012 0.34701 0.35623 0.37279 0.38030 0.39195 0.40466 0.41611 0.42080 0.43577 0.44171 0.45564 0.46885 0.48453 0.48763 0.51731 0.52966 0.55171 0.57209 0.59857 0.60680 0.63020 0.63229 0.68744 0.69848 0.73436 0.73708 0.76395 0.77974 0.78815 0.80191 0.81902 0.83274 0.84259 0.89393 0.91257 0.91596 0.99128 1.01127 1.02414 1.03564 1.08372 1.12558 1.12966 1.13361 1.18626 1.20042 1.21122 1.32634 1.36998 1.48590 1.60000 1.62440 1.71381 1.71534 22.33222 22.43869 22.45456 22.59242 22.62003 22.64979 22.65612 22.72130 41.44936 41.45628 41.53169 41.53839 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 O O O O C C C C C C C C H H H H H H H H H H -0.431409 -0.431421 -0.220535 -0.220518 -0.199513 -0.199526 -0.476142 -0.476125 -0.191922 -0.191921 0.147614 0.147616 0.295645 0.295626 0.235780 0.249526 0.235772 0.249518 0.207916 0.207917 0.383050 0.383050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.048359 -0.048371 -0.220535 -0.220518 0.096131 0.096100 0.009165 0.009165 0.015994 0.015997 0.147614 0.147616 0.00000 7.44268079e-05 -5.62776162e-01 4.90061313e-05 9.63652038e+01 -3.00327329e-03 8.21218364e+01 -3.66393523e+00 -6.93936564e-04 9.34942659e+01 -9.2260 -0.0010 -0.0009 -0.0007 11.4704 23.3021 38.6688 41.1018 85.5241 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 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 38.5676 41.1013 85.4814 92.0663 154.7500 208.7102 286.2100 313.3799 373.7475 389.3652 448.1619 469.6792 482.3328 558.4591 569.5936 622.6888 630.2458 660.7388 668.1562 691.0083 795.1686 795.2966 860.0443 902.5592 921.6468 929.2990 973.7213 1001.4826 1002.2458 1043.8183 1069.0661 1078.6193 1137.8739 1145.5802 1193.5358 1208.4674 1237.5533 1253.1427 1275.1889 1292.9826 1308.9823 1330.4340 1339.9309 1354.1022 1380.6876 1455.3574 1457.1431 1659.2145 1662.8030 1682.1157 2983.5246 2984.6051 3000.3056 3007.5894 3040.1522 3040.4972 3104.9567 3135.7945 3513.3129 3513.3431 8.6184 11.0415 5.5125 3.6271 4.3773 4.6250 2.8042 5.0881 2.9140 3.5067 4.3548 3.9156 3.0874 4.3123 3.6392 1.5030 1.6191 1.2203 2.8155 3.5944 2.8543 3.8326 3.2041 2.4444 2.4108 5.1308 1.2393 2.5284 2.9805 2.4426 1.8871 1.5745 1.1468 1.6336 1.0850 1.0947 1.3555 1.8755 1.6057 1.6543 1.8735 1.9592 1.4769 1.6169 1.6467 1.0993 1.0725 8.9513 8.9380 6.4593 1.0638 1.0645 1.0791 1.0816 1.0970 1.0969 1.0843 1.0995 1.0640 1.0640 0.0076 0.0110 0.0237 0.0181 0.0618 0.1187 0.1353 0.2944 0.2398 0.3132 0.5153 0.5089 0.4232 0.7924 0.6956 0.3434 0.3789 0.3139 0.7406 1.0112 1.0633 1.4282 1.3963 1.1732 1.2065 2.6107 0.6923 1.4941 1.7640 1.5680 1.2707 1.0793 0.8749 1.2631 0.9106 0.9419 1.2231 1.7352 1.5383 1.6294 1.8914 2.0432 1.5623 1.7468 1.8495 1.3719 1.3417 14.5191 14.5604 10.7683 5.5793 5.5871 5.7234 5.7643 5.9735 5.9748 6.1587 6.3699 7.7380 7.7383 1.4509 1.5562 0.0910 0.0017 0.1988 0.0028 6.9996 0.8956 1.6420 1.0976 19.7388 11.3759 29.6452 14.0893 24.6493 74.4200 97.9454 99.7871 89.2483 9.6540 0.2514 12.1605 7.5827 30.1314 4.3271 26.3460 2.0854 46.7595 49.9810 217.6615 120.8509 56.7812 1.3639 10.6742 0.0007 24.5685 0.1137 2.5566 5.6412 19.7139 30.1246 13.0208 3.1599 3.1327 2.2983 1.1346 43.2291 51.3771 363.5660 8.9261 0.3816 54.5138 13.2736 8.2716 13.4928 0.3670 6.1586 46.8435 8.3858 42.5082 8 8 8 8 6 6 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