Gaussian 09 GINC-KIMIK2064 CBGUSER 000289299 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 132.0731 0 1 AuxInfo=1/0/N:7,10,5,9,8,4,6,3,2,1/CRV:5.3,7.3,8.1,9.1/rA:22OO1O1CCC3CC3CCHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s3s4;s1;s9;s4;s5;s5;s7;s7;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-898.inp" -scrdir="/scratch/" chk=000289299.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289299 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 4 5 5 5 7 7 7 8 9 9 9 10 10 10 6 9 6 8 5 6 8 11 7 12 13 14 15 16 17 10 18 19 20 21 22 1.3699 1.4658 1.2094 1.2058 1.5432 1.51 1.5314 1.1249 1.5236 1.1109 1.1101 1.0992 1.0966 1.0971 1.1015 1.5134 1.1056 1.1045 1.0968 1.1006 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 5 5 5 6 6 8 4 4 4 7 7 12 1 1 2 5 5 5 14 14 15 3 3 4 1 1 1 10 10 18 9 9 9 20 20 21 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 6 8 11 8 11 11 7 12 13 12 13 13 2 4 4 14 15 16 15 16 16 4 17 17 10 18 19 18 19 19 20 21 22 21 22 22 118.2218 110.1474 109.6633 108.0261 110.6843 109.3215 108.9446 113.3991 108.4044 108.6599 110.0065 110.1478 105.9335 122.8537 108.8056 128.3328 112.1351 112.1397 111.0435 107.1096 107.1645 106.9467 120.9549 123.6833 115.3596 109.8744 100.6032 108.4345 113.3978 112.7624 110.9951 111.4295 111.2491 111.6512 107.3533 107.6945 107.2382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 6 6 6 6 8 8 8 11 11 11 5 5 8 8 11 11 5 5 6 6 11 11 4 4 4 12 12 12 13 13 13 1 1 1 18 18 18 19 19 19 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 2 4 10 18 19 7 12 13 7 12 13 7 12 13 1 2 1 2 1 2 3 17 3 17 3 17 14 15 16 14 15 16 14 15 16 20 21 22 20 21 22 20 21 22 2.6861 -178.2572 76.8505 -163.3299 -46.8024 64.6077 -172.9219 -58.2301 -57.4409 65.0295 179.7213 -176.0505 -53.5801 61.1118 91.726 -89.2841 -146.8317 32.1582 -26.8242 152.1656 -84.0915 95.3814 154.1811 -26.346 33.9483 -146.5788 -50.0212 70.5356 -169.8799 -171.5992 -51.0425 68.542 71.9915 -167.4517 -47.8672 171.2992 -68.938 50.8282 59.608 179.3708 -60.863 -67.6148 52.148 171.9142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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= 3570 NPrTT= 18012 LenC2= 3424 LenP2D= 12093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.54D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00360 0.00404 0.00576 0.00646 0.00738 0.02079 0.03480 0.04151 0.04642 0.04676 0.04897 0.05150 0.05235 0.05465 0.05533 0.05648 0.05670 0.05850 0.05957 0.08632 0.11678 0.12321 0.13746 0.15150 0.15937 0.15960 0.16002 0.16006 0.16080 0.16114 0.17132 0.18783 0.21348 0.22257 0.22841 0.23890 0.25448 0.25708 0.27389 0.29559 0.30533 0.30919 0.31220 0.31716 0.32508 0.32590 0.33078 0.33207 0.33569 0.33736 0.33904 0.33976 0.34037 0.34054 0.35260 0.38823 0.51115 0.80837 1.00880 RFO step: Lambda=-9.07313176D-08. 1 2 3 0.00141951 0.00000106 0.00000000 0.00000155 0.00000127 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.63373 2.83406 2.37209 2.36730 2.98106 2.87036 2.89446 2.08716 2.91623 2.09020 2.09050 2.08634 2.08798 2.08754 2.10959 2.89206 2.08140 2.08629 2.08960 2.08463 2.08564 2.03756 1.93162 1.90899 1.86611 1.93677 1.91457 1.90426 2.00324 1.85609 1.87748 1.92106 1.92598 1.87449 2.16098 1.93085 2.19129 1.95240 1.94672 1.91831 1.87845 1.88711 1.87817 2.13646 2.12745 2.01895 1.92921 1.80590 1.89193 1.95830 1.94657 1.92605 1.91368 1.93637 1.93642 1.88589 1.88753 1.90258 0.03117 -3.09930 1.52828 -2.65512 -0.61013 1.09461 -3.06008 -1.05609 -1.04445 1.08405 3.08804 -3.10416 -0.97566 1.02833 1.61680 -1.51344 -2.54361 0.60934 -0.43819 2.71476 -1.34562 1.76905 2.80158 -0.36693 0.69008 -2.47843 -0.99893 1.10609 -3.09545 -3.09177 -0.98675 1.09490 1.12557 -3.05259 -0.97094 3.05377 -1.14768 0.96998 1.04781 3.12955 -1.03598 -1.12327 0.95846 3.07611 0.00004 -0.00006 0.00003 0.00000 -0.00009 -0.00001 0.00005 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00005 0.00005 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00000 0.00005 0.00003 -0.00012 0.00004 0.00019 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00006 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00007 0.00012 0.00001 0.00008 -0.00011 -0.00005 -0.00005 0.00001 -0.00002 0.00008 -0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00001 0.00001 -0.00004 0.00007 0.00010 -0.00006 0.00002 -0.00010 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00012 0.00018 -0.00012 -0.00016 -0.00019 -0.00047 -0.00051 -0.00048 -0.00042 -0.00046 -0.00043 -0.00041 -0.00045 -0.00043 -0.00003 0.00003 -0.00001 0.00005 -0.00018 -0.00012 0.00094 0.00032 0.00085 0.00023 0.00102 0.00040 0.00017 0.00014 0.00015 0.00021 0.00018 0.00018 0.00025 0.00022 0.00022 -0.00018 -0.00016 -0.00020 -0.00021 -0.00019 -0.00023 -0.00006 -0.00004 -0.00009 0.00006 -0.00020 -0.00003 -0.00006 -0.00035 -0.00001 0.00023 0.00003 0.00007 0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00009 0.00004 0.00004 0.00000 -0.00002 -0.00004 -0.00003 -0.00023 0.00041 0.00012 0.00010 -0.00016 -0.00022 -0.00024 0.00003 -0.00002 0.00014 -0.00005 -0.00005 -0.00006 -0.00022 0.00009 0.00013 0.00006 0.00002 0.00001 -0.00004 -0.00005 -0.00002 -0.00009 0.00005 0.00004 0.00011 0.00001 -0.00010 0.00004 -0.00001 -0.00005 0.00007 -0.00006 -0.00013 0.00008 0.00001 0.00004 0.00041 -0.00001 -0.00055 -0.00045 -0.00055 -0.00027 -0.00032 -0.00034 -0.00042 -0.00047 -0.00048 -0.00025 -0.00030 -0.00031 -0.00093 -0.00135 -0.00061 -0.00103 -0.00116 -0.00158 0.00179 0.00204 0.00130 0.00156 0.00184 0.00209 0.00020 0.00021 0.00021 0.00024 0.00024 0.00025 0.00037 0.00038 0.00038 -0.00039 -0.00028 -0.00036 -0.00049 -0.00038 -0.00046 -0.00044 -0.00033 -0.00042 0.00016 -0.00020 0.00003 -0.00003 -0.00047 0.00003 0.00042 0.00006 0.00005 0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00007 0.00003 0.00001 -0.00002 -0.00004 -0.00002 -0.00016 0.00053 0.00013 0.00018 -0.00027 -0.00027 -0.00029 0.00004 -0.00004 0.00021 -0.00007 -0.00009 -0.00006 -0.00022 0.00011 0.00011 0.00005 0.00000 0.00002 -0.00005 -0.00003 0.00000 -0.00012 0.00007 0.00005 0.00007 0.00008 0.00000 -0.00002 0.00002 -0.00015 0.00008 -0.00007 -0.00015 0.00009 0.00003 0.00002 0.00053 0.00017 -0.00067 -0.00061 -0.00074 -0.00074 -0.00083 -0.00082 -0.00083 -0.00092 -0.00091 -0.00066 -0.00075 -0.00074 -0.00096 -0.00132 -0.00062 -0.00098 -0.00134 -0.00170 0.00273 0.00236 0.00216 0.00179 0.00286 0.00249 0.00037 0.00035 0.00036 0.00044 0.00042 0.00043 0.00061 0.00059 0.00060 -0.00057 -0.00044 -0.00056 -0.00070 -0.00057 -0.00070 -0.00050 -0.00038 -0.00050 2.63389 2.83386 2.37212 2.36727 2.98060 2.87040 2.89488 2.08722 2.91629 2.09023 2.09049 2.08632 2.08797 2.08750 2.10955 2.89213 2.08144 2.08630 2.08958 2.08458 2.08563 2.03740 1.93215 1.90912 1.86629 1.93649 1.91430 1.90397 2.00328 1.85606 1.87769 1.92099 1.92589 1.87442 2.16077 1.93096 2.19140 1.95245 1.94673 1.91833 1.87841 1.88709 1.87817 2.13634 2.12751 2.01900 1.92928 1.80598 1.89194 1.95829 1.94659 1.92590 1.91376 1.93631 1.93627 1.88598 1.88756 1.90260 0.03170 -3.09913 1.52760 -2.65573 -0.61087 1.09386 -3.06091 -1.05691 -1.04529 1.08313 3.08713 -3.10482 -0.97641 1.02759 1.61583 -1.51477 -2.54423 0.60836 -0.43953 2.71306 -1.34289 1.77141 2.80374 -0.36514 0.69294 -2.47594 -0.99856 1.10644 -3.09509 -3.09132 -0.98632 1.09533 1.12619 -3.05200 -0.97034 3.05321 -1.14812 0.96941 1.04711 3.12897 -1.03668 -1.12378 0.95808 3.07561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000020 0.003975 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.823986e-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 1 1 2 3 4 4 4 4 5 5 5 7 7 7 8 9 9 9 10 10 10 6 9 6 8 5 6 8 11 7 12 13 14 15 16 17 10 18 19 20 21 22 1.3937 1.4997 1.2553 1.2527 1.5775 1.5189 1.5317 1.1045 1.5432 1.1061 1.1062 1.104 1.1049 1.1047 1.1163 1.5304 1.1014 1.104 1.1058 1.1031 1.1037 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 5 5 5 6 6 8 4 4 4 7 7 12 1 1 2 5 5 5 14 14 15 3 3 4 1 1 1 10 10 18 9 9 9 20 20 21 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 6 8 11 8 11 11 7 12 13 12 13 13 2 4 4 14 15 16 15 16 16 4 17 17 10 18 19 18 19 19 20 21 22 21 22 22 116.7437 110.6737 109.377 106.9204 110.9687 109.6968 109.1063 114.7772 106.3464 107.5716 110.0687 110.3504 107.4001 123.8153 110.6296 125.5517 111.8644 111.539 109.9111 107.6274 108.1236 107.6115 122.4102 121.8937 115.6776 110.5356 103.4704 108.3999 112.2026 111.5302 110.3545 109.6457 110.946 110.9488 108.0536 108.1477 109.0098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 6 6 6 6 6 6 8 8 8 11 11 11 5 5 8 8 11 11 5 5 6 6 11 11 4 4 4 12 12 12 13 13 13 1 1 1 18 18 18 19 19 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 6 6 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 2 4 10 18 19 7 12 13 7 12 13 7 12 13 1 2 1 2 1 2 3 17 3 17 3 17 14 15 16 14 15 16 14 15 16 20 21 22 20 21 22 20 21 1.7861 -177.5769 87.5637 -152.1271 -34.9579 62.7163 -175.3296 -60.5093 -59.8427 62.1115 176.9317 -177.8555 -55.9013 58.9189 92.6356 -86.7139 -145.7379 34.9126 -25.1064 155.5441 -77.0985 101.3594 160.5188 -21.0234 39.5385 -142.0037 -57.2348 63.3741 -177.3562 -177.1452 -56.5364 62.7333 64.4906 -174.9005 -55.6308 174.9684 -65.7572 55.5756 60.0353 179.3098 -59.3574 -64.3589 54.9155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0731 AuxInfo=1/0/N:7,10,5,9,8,4,6,3,2,1/CRV:5.3,7.3,8.1,9.1/rA:22OO1O1CCC3CC3CCHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s3s4;s1;s9;s4;s5;s5;s7;s7;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266444 0.000000 4.535618 4.102189 0.000000 2.343212 2.451135 2.387156 0.000000 3.171767 3.279928 3.163098 1.543216 0.000000 1.369929 1.209351 3.592202 1.510046 2.503409 0.000000 4.025013 3.305986 3.777586 2.563310 1.523639 3.063563 0.000000 3.613493 2.914964 1.205784 1.531361 2.513363 2.501777 2.993194 0.000000 1.465769 2.733596 5.861713 3.728757 4.462837 2.433987 5.058863 4.865308 0.000000 2.438684 3.162625 6.666467 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13235 0.85930 0.94931 0.88032 1.00284 1.23556 1.20399 0.15450 0.45227 0.38055 1.13244 0.85922 0.97184 0.83426 1.29436 1.03723 1.08403 0.43063 0.37005 0.20159 1.13249 0.85917 0.98001 0.83427 1.14915 0.97437 1.26916 0.25627 0.34023 0.34960 1.17425 0.81401 0.72719 0.62059 0.86230 0.88564 0.91656 0.04619 0.05968 0.15167 1.17429 0.81424 0.72593 0.62668 0.93992 0.81907 0.89818 0.23385 0.05458 0.11224 1.17455 0.81389 0.80446 0.24276 0.87053 0.74900 0.86030 0.04655 0.16015 0.06712 1.17419 0.81438 0.72279 0.68854 0.93039 0.92010 0.88105 0.22648 0.21181 0.13711 1.17461 0.81390 0.80180 0.47227 0.85989 0.67852 0.95691 0.06963 0.14746 0.14091 1.17442 0.81420 0.75267 0.59194 0.71424 0.92508 0.94942 0.06105 0.11390 0.16504 1.17419 0.81439 0.72793 0.66993 0.92166 0.88434 0.93047 0.20541 0.14542 0.21131 0.49896 0.21842 0.51041 0.24707 0.51165 0.26124 0.51159 0.24315 0.51478 0.25470 0.51340 0.26233 0.51493 0.27143 0.51480 0.26224 0.51134 0.26002 0.51029 0.26371 0.50912 0.23509 0.51056 0.26128 3.3095 1.3536 0.3217 3.5901 -63.2651 -57.4055 -64.2569 -4.6669 3.6642 0.2400 -1.6226 4.2370 -2.6144 -4.6669 3.6642 0.2400 62.1741 -30.5758 -2.2233 -0.9379 -4.5446 -17.2237 -4.3703 -7.9422 -1.4062 -4.3225 -1620.9932 -490.7222 -262.7443 13.2215 95.7769 69.0823 20.3464 53.0654 14.1527 -338.5662 -303.4478 -127.3960 14.4637 18.8494 23.6920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:7,10,5,9,8,4,6,3,2,1/CRV:5.3,7.3,8.1,9.1/rA:22OO1O1CCC3CC3CCHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s3s4;s1;s9;s4;s5;s5;s7;s7;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337799 0.000000 4.666214 4.167689 0.000000 2.396099 2.469818 2.443810 0.000000 3.262777 3.304630 3.172398 1.577510 0.000000 1.393711 1.255255 3.674602 1.518930 2.547072 0.000000 4.112753 3.321159 3.821663 2.628784 1.543204 3.126925 0.000000 3.657102 2.918171 1.252722 1.531684 2.537307 2.513629 3.079458 0.000000 1.499721 2.783228 6.006877 3.794501 4.562585 2.464296 5.128246 4.912703 0.000000 2.490298 3.393886 6.881609 4.510025 4.797744 3.247603 5.093086 5.743479 1.530412 0.000000 2.449744 3.305675 2.661318 1.104477 2.173151 2.158212 3.538268 2.161803 3.939026 4.802602 0.000000 4.127554 4.272905 2.917281 2.166594 1.106087 3.468963 2.185487 2.743213 5.519531 5.826904 2.422977 0.000000 3.018572 3.654800 4.136068 2.183117 1.106243 2.765431 2.189205 3.478242 4.223713 4.253508 2.462550 1.782980 0.000000 3.787361 2.693984 4.425460 2.890256 2.206671 2.810686 1.104045 3.444283 4.528957 4.353193 3.885461 3.114927 2.584866 0.000000 4.764622 3.585130 3.383602 2.932623 2.203252 3.576410 1.104913 2.794621 5.807356 5.932012 3.893888 2.525783 3.114658 1.782853 0.000000 4.917043 4.326807 4.673111 3.572327 2.182416 4.099825 1.104680 4.087402 5.880785 5.621295 4.345598 2.540605 2.499449 1.788295 1.783184 0.000000 3.937202 2.517308 2.072024 2.252574 3.203452 2.628348 3.288883 1.116344 4.945134 5.751487 3.066934 3.609513 4.133812 3.379911 2.843124 4.357201 0.000000 2.057154 3.758812 6.551513 4.425956 5.275647 3.276322 6.036269 5.565067 1.101432 2.197559 4.310145 6.132777 4.853287 5.531856 6.727865 6.767323 5.704304 0.000000 2.124445 2.442328 6.018059 4.045127 4.986479 2.576196 5.363682 4.871921 1.104019 2.191155 4.344546 5.965462 4.861811 4.668174 5.880065 6.219670 4.672326 1.810505 0.000000 3.444885 4.199586 7.889085 5.560083 5.894697 4.221791 6.111635 6.729832 2.168592 1.105770 5.837695 6.930798 5.349692 5.296007 6.924528 6.616111 6.649787 2.537421 2.556838 0.000000 2.802194 2.950269 6.635517 4.330223 4.435351 3.079485 4.412500 5.448314 2.183147 1.103136 4.859194 5.520669 4.012014 3.538975 5.222261 4.909656 5.338009 3.111681 2.515632 1.787651 0.000000 2.721398 4.075665 7.078142 4.638884 4.693046 3.646133 5.143100 6.032328 2.183590 1.103675 4.784308 5.636699 3.930886 4.556353 6.099945 5.515989 6.222398 2.551901 3.107951 1.789151 1.796708 0.000000 2.2033554 0.7309709 0.6493523 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= 123 123 123 123 123 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 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= 3570 NPrTT= 18012 LenC2= 3413 LenP2D= 12004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.68D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -498.702491516236 -498.788722934824 -0.086231418587 -498.870051801505 -0.081328866681 -498.380572237816 0.489479563689 -498.924745562352 -0.544173324536 -498.965742534558 -0.040996972206 -498.970674524959 -0.004931990401 -498.970861643338 -0.000187118379 -498.970877032537 -0.000015389199 -498.970878449724 -0.000001417186 -498.970912535452 -0.000034085729 -498.970912675321 -0.000000139869 -498.970912658650 0.000000016671 -498.970912686647 -0.000000027997 -498.970912689942 -0.000000003296 -498.970912690009 -0.000000000067 -498.970912690010 -0.000000000001 -498.970912690011 -0.000000000001 -498.970912690 18 4.972161350836e+02 -2.271597375628e+03 7.230505993479e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31097910. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30206820e+00 5.32560395e-01 1.26584419e-01 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 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000635193 0.002395366 0.021142637 -0.000241732 -0.009188455 -0.070005855 -0.063468650 -0.013174158 0.034176826 -0.001140759 -0.011266614 0.010189622 0.000072502 0.011722966 0.011016597 -0.008874418 0.005096206 0.054997646 0.000627583 0.005701672 -0.007904762 0.056251779 0.012327349 -0.020734105 0.004769202 -0.007266032 0.006745737 0.003849531 0.007118383 -0.007936207 -0.001063582 0.003663276 -0.012005760 0.001330677 -0.002113396 -0.001717201 -0.000874126 -0.001963594 -0.000983192 0.002711957 -0.001207257 -0.002026948 -0.005354741 -0.001635454 -0.001694765 0.000119248 0.004961084 0.001318169 -0.000152686 -0.001913767 -0.010637041 0.004883519 -0.001091625 -0.005918091 0.002843632 -0.000110991 -0.000769808 0.005200112 -0.002420075 -0.000628164 -0.001331877 -0.001291463 -0.001774869 0.000478023 0.001656578 0.005149533 0.070005855 0.016976651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -498.981546923571 -498.981571149458 -0.000024225886 -498.981569317393 0.000001832065 -498.981571508370 -0.000002190978 -498.981571529262 -0.000000020892 -498.981571535303 -0.000000006041 -498.981571536478 -0.000000001175 -498.981571536492 -0.000000000014 -498.981571536500 -0.000000000008 -498.981571537 9 4.966164653965e+02 -2.251233089725e+03 7.132815760814e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31095853. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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= 7750 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 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 -18.815497 -18.776771 -18.772089 -10.039007 -9.996093 -9.964894 -9.935993 -9.922294 -9.902949 -9.892562 -1.016519 -0.968168 -0.940274 -0.753536 -0.707875 -0.664026 -0.602737 -0.571652 -0.532220 -0.493770 -0.474645 -0.440300 -0.423844 -0.417451 -0.404546 -0.391980 -0.383215 -0.369450 -0.361224 -0.348452 -0.345341 -0.335582 -0.323575 -0.312351 -0.306482 -0.301131 -0.266231 -0.241328 -0.211509 -0.088260 -0.057260 0.043795 0.077542 0.090237 0.095270 0.107813 0.111963 0.123009 0.125279 0.140073 0.144911 0.159796 0.166640 0.172422 0.177244 0.179999 0.187918 0.189233 0.201162 0.223629 0.238677 0.252268 0.257166 0.264330 0.274297 0.281110 0.291785 0.295271 0.309691 0.326690 0.344391 0.360073 0.374026 0.383241 0.406294 0.427339 0.431748 0.458538 0.462173 0.489498 0.518100 0.526110 0.539578 0.600352 0.693615 0.698266 0.715121 0.732805 0.791188 0.803044 0.813900 0.822551 0.864946 0.875496 0.902458 0.921289 0.977141 0.997331 1.017694 1.056540 1.062552 1.077310 1.087982 1.098857 1.101415 1.113869 1.150567 1.185726 1.244546 1.297840 1.381977 1.659074 1.693459 1.736216 22.367025 22.470707 22.479427 22.557346 22.603654 22.626510 22.638888 41.496553 41.510326 41.550063 29.115741 29.117206 29.116949 15.956701 15.956010 15.959641 15.955142 15.958838 15.956870 15.957334 2.483028 2.683656 2.811220 1.487821 1.514971 1.486411 1.632107 1.379834 1.647174 1.576038 1.318784 1.346953 1.522236 1.381923 1.608468 1.253769 1.565674 1.907183 1.428122 1.373799 1.675302 1.358170 1.290476 1.142545 1.527774 1.898581 2.330453 2.333924 2.291406 2.014538 2.339215 2.239878 1.278772 1.032643 1.058064 1.080589 1.292740 1.482690 1.309440 1.398657 1.101863 1.159288 1.150759 1.200451 1.402112 1.186586 1.167932 1.303020 1.724100 1.311900 1.706428 1.657919 1.270881 1.376319 1.661985 1.500394 1.702487 1.635179 1.614339 1.728977 1.480470 1.504952 2.043478 2.552153 2.022932 2.393249 2.418834 2.153138 2.124724 2.473947 2.077850 2.533465 2.405724 2.361791 2.333276 2.510157 2.680530 2.616156 2.824923 2.675736 2.614320 2.688585 2.836965 2.870780 2.844407 2.876499 2.935095 2.789480 3.016984 2.608437 2.797478 2.599824 2.645387 2.732633 2.687141 2.675335 2.676716 2.712417 2.796118 2.801276 2.941798 5.025148 5.039224 5.346693 57.407686 57.399354 57.405190 57.408368 57.380694 57.395228 57.374413 105.848435 105.845216 105.840164 4.966164653965D+02 PT819.100S 2018-04-13T15:53:22.000+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 C C C C C C C H H H H H H H H H H H H -0.250986 -0.215626 -0.144716 -0.258081 -0.399005 0.210691 -0.706827 -0.115915 -0.261958 -0.685056 0.282622 0.242517 0.227104 0.245252 0.230522 0.224274 0.213641 0.222957 0.228643 0.225999 0.255790 0.228160 0.00000 -9.96489 -9.93599 -9.92229 -9.90295 -9.89256 -1.01652 -0.96817 -0.94027 -0.75354 -0.70787 -0.66403 -0.60274 -0.57165 -0.53222 -0.49377 -0.47465 -0.44030 -0.42384 -0.41745 -0.40455 -0.39198 -0.38321 -0.36945 -0.36122 -0.34845 -0.34534 -0.33558 -0.32358 -0.31235 -0.30648 -0.30113 -0.26623 -0.24133 -0.21151 -0.08826 -0.05726 0.04379 0.07754 0.09024 0.09527 0.10781 0.11196 0.12301 0.12528 0.14007 0.14491 0.15980 0.16664 0.17242 0.17724 0.18000 0.18792 0.18923 0.20116 0.22363 0.23868 0.25227 0.25717 0.26433 0.27430 0.28111 0.29178 0.29527 0.30969 0.32669 0.34439 0.36007 0.37403 0.38324 0.40629 0.42734 0.43175 0.45854 0.46217 0.48950 0.51810 0.52611 0.53958 0.60035 0.69361 0.69827 0.71512 0.73281 0.79119 0.80304 0.81390 0.82255 0.86495 0.87550 0.90246 0.92129 0.97714 0.99733 1.01769 1.05654 1.06255 1.07731 1.08798 1.09886 1.10141 1.11387 1.15057 1.18573 1.24455 1.29784 1.38198 1.65907 1.69346 1.73622 22.36703 22.47071 22.47943 22.55735 22.60365 22.62651 22.63889 41.49655 41.51033 41.55006 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 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 -18.81550 -18.77677 -18.77209 -10.03901 -9.99609 -9.96489 -9.93599 -9.92229 -9.90295 -9.89256 -1.01652 -0.96817 -0.94027 -0.75354 -0.70787 -0.66403 -0.60274 -0.57165 -0.53222 -0.49377 -0.47465 -0.44030 -0.42384 -0.41745 -0.40455 -0.39198 -0.38321 -0.36945 -0.36122 -0.34845 -0.34534 -0.33558 -0.32358 -0.31235 -0.30648 -0.30113 -0.26623 -0.24133 -0.21151 -0.08826 -0.05726 0.04379 0.07754 0.09024 0.09527 0.10781 0.11196 0.12301 0.12528 0.14007 0.14491 0.15980 0.16664 0.17242 0.17724 0.18000 0.18792 0.18923 0.20116 0.22363 0.23868 0.25227 0.25717 0.26433 0.27430 0.28111 0.29178 0.29527 0.30969 0.32669 0.34439 0.36007 0.37403 0.38324 0.40629 0.42734 0.43175 0.45854 0.46217 0.48950 0.51810 0.52611 0.53958 0.60035 0.69361 0.69827 0.71512 0.73281 0.79119 0.80304 0.81390 0.82255 0.86495 0.87550 0.90246 0.92129 0.97714 0.99733 1.01769 1.05654 1.06255 1.07731 1.08798 1.09886 1.10141 1.11387 1.15057 1.18573 1.24455 1.29784 1.38198 1.65907 1.69346 1.73622 22.36703 22.47071 22.47943 22.55735 22.60365 22.62651 22.63889 41.49655 41.51033 41.55006 0.58054 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.09244 0.00715 0.08700 0.00603 0.02084 -0.01525 -0.00805 -0.00167 -0.03117 -0.02483 0.01263 -0.01501 0.00124 -0.01039 0.01563 -0.00490 0.01283 -0.01183 0.01729 0.00497 -0.00423 0.00959 -0.00331 -0.00342 -0.00630 -0.03023 0.00225 0.00312 0.00772 0.00437 -0.00123 -0.05942 0.01066 0.00157 -0.00452 -0.00736 0.00052 0.00967 0.00247 -0.01149 0.00077 -0.01322 -0.01036 -0.00172 0.00626 -0.00099 -0.00460 -0.00472 0.01434 -0.01016 0.00863 0.01367 0.00546 -0.00300 0.00758 -0.01550 -0.01755 -0.00350 -0.01083 -0.00062 -0.00692 -0.00752 0.00238 0.00749 -0.00239 0.00191 0.00521 -0.00769 -0.00409 -0.00173 0.00680 0.00188 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-0.07421 -0.09117 -0.09869 -0.25458 0.08212 0.05020 0.01943 0.06376 -0.10797 0.14442 -0.37007 -1.24077 0.54624 -0.19280 0.01529 -0.21553 -1.48921 -0.00978 0.68639 -0.14461 -1.02661 0.41950 -0.61496 -0.10562 -1.25023 -0.08953 -0.23635 0.30121 -0.01877 0.14669 0.12124 -0.00488 0.18322 0.00383 -0.03710 -0.11401 0.00370 -0.12790 -0.00546 -0.00076 0.00099 0.00653 -0.00756 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13243 0.85925 0.95330 0.89717 0.98971 1.23210 1.18730 0.16966 0.45504 0.38619 1.13253 0.85915 0.97527 0.85740 1.29229 1.03462 1.04910 0.44920 0.38300 0.21659 1.13258 0.85911 0.98249 0.85887 1.11929 0.99619 1.23942 0.26500 0.36280 0.36738 1.17427 0.81403 0.72823 0.62343 0.85483 0.87478 0.92641 0.04590 0.06246 0.14049 1.17434 0.81424 0.72714 0.63885 0.94218 0.79995 0.89583 0.21857 0.06520 0.11488 1.17466 0.81391 0.80522 0.27310 0.85118 0.73343 0.84654 0.05355 0.16918 0.05640 1.17423 0.81440 0.72281 0.69404 0.92788 0.91358 0.87137 0.22865 0.20331 0.13426 1.17470 0.81393 0.80226 0.48780 0.85013 0.68257 0.92108 0.06394 0.15974 0.14429 1.17445 0.81420 0.75109 0.60830 0.71818 0.91658 0.93807 0.06005 0.11796 0.16414 1.17423 0.81441 0.72803 0.67433 0.90924 0.88029 0.92917 0.19045 0.14639 0.21610 0.50609 0.21030 0.51142 0.24519 0.51291 0.26043 0.50939 0.25123 0.51112 0.26056 0.51006 0.27061 0.50707 0.27535 0.51569 0.25698 0.50991 0.25248 0.50664 0.27218 0.50858 0.24596 0.50848 0.26322 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 C C C C C C C H H H H H H H H H H H H -0.262141 -0.249138 -0.183137 -0.244824 -0.391159 0.222837 -0.684513 -0.100440 -0.263017 -0.662621 0.283609 0.243394 0.226652 0.239387 0.228324 0.219322 0.217585 0.227326 0.237613 0.221179 0.245462 0.228299 0.00000 1.46553178e+00 4.90502413e-01 1.30072948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7250 1.2467 0.3306 3.9420 -63.7002 -57.1800 -64.6339 -4.6743 3.5506 0.2123 -1.8622 4.6580 -2.7959 -4.6743 3.5506 0.2123 75.5829 -30.5697 -4.3353 -0.9995 -7.2638 -20.8832 -2.4899 -7.9599 -1.9389 -3.8812 -1716.0805 -501.8545 -269.2736 15.8108 108.6038 70.8802 21.0672 58.0458 16.7120 -349.6248 -321.0089 -129.5106 16.7968 20.8023 26.2171 0 -498.9815715 6.28E-9 4.198E-5 -1.3844765,3.4631335,-2.078657,-3.4752267,2.6398079,0.157803 C01 [X(C7H12O3)] 1.4655318 0.4905024 0.1300729 @ 0.000095982 -0.000046037 0.000008672 0.000032714 -0.000039895 -0.000019895 0.000004033 0.000027452 0.000007512 0.000034042 0.000208160 -0.000010519 0.000020253 -0.000105744 0.000037418 -0.000092629 0.000027599 0.000016874 -0.000006600 0.000019373 -0.000023489 -0.000007046 -0.000102597 -0.000063150 -0.000070671 0.000039871 0.000001740 0.000021342 0.000048045 -0.000045847 0.000006558 -0.000037123 0.000016316 -0.000008485 -0.000000698 -0.000000326 -0.000007184 0.000014081 -0.000005767 -0.000017258 0.000001268 0.000005529 0.000010408 0.000002053 0.000009733 0.000002871 -0.000020893 -0.000001876 -0.000013769 0.000018056 0.000042620 0.000009359 -0.000008217 0.000004479 -0.000004301 -0.000003550 0.000005459 -0.000005637 -0.000002918 0.000009182 0.000001668 -0.000022891 0.000014375 -0.000005650 -0.000015392 -0.000009042 132.0731 AuxInfo=1/0/N:7,10,5,9,8,4,6,3,2,1/CRV:5.3,7.3,8.1,9.1/rA:22OO1O1CCC3CC3CCHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s3s4;s1;s9;s4;s5;s5;s7;s7;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000289299 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:7,10,5,9,8,4,6,3,2,1/CRV:5.3,7.3,8.1,9.1/rA:22OO1O1CCC3CC3CCHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s3s4;s1;s9;s4;s5;s5;s7;s7;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1471.inp" -scrdir="/scratch/" chk=000289299-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 000289299 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000357 0.000089 0.077266 0.036743 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.910375e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 542.3534755724 124 288 124 39 39 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 0 132.0731 AuxInfo=1/0/N:7,10,5,9,8,4,6,3,2,1/CRV:5.3,7.3,8.1,9.1/rA:22OO1O1CCC3CC3CCHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s3s4;s1;s9;s4;s5;s5;s7;s7;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337800 0.000000 4.666214 4.167688 0.000000 2.396099 2.469818 2.443810 0.000000 3.262777 3.304630 3.172398 1.577510 0.000000 1.393712 1.255255 3.674602 1.518929 2.547071 0.000000 4.112753 3.321159 3.821662 2.628783 1.543204 3.126924 0.000000 3.657103 2.918171 1.252722 1.531684 2.537307 2.513629 3.079457 0.000000 1.499722 2.783228 6.006877 3.794501 4.562585 2.464297 5.128246 4.912703 0.000000 2.490298 3.393887 6.881609 4.510025 4.797744 3.247603 5.093086 5.743479 1.530412 0.000000 2.449744 3.305675 2.661318 1.104477 2.173151 2.158212 3.538268 2.161803 3.939027 4.802602 0.000000 4.127554 4.272904 2.917281 2.166593 1.106087 3.468962 2.185487 2.743213 5.519531 5.826903 2.422977 0.000000 3.018571 3.654800 4.136068 2.183116 1.106243 2.765430 2.189205 3.478242 4.223713 4.253507 2.462550 1.782980 0.000000 3.787362 2.693984 4.425460 2.890257 2.206671 2.810686 1.104045 3.444283 4.528957 4.353193 3.885462 3.114927 2.584867 0.000000 4.764622 3.585130 3.383602 2.932623 2.203251 3.576410 1.104913 2.794621 5.807356 5.932012 3.893889 2.525783 3.114658 1.782852 0.000000 4.917043 4.326807 4.673111 3.572327 2.182416 4.099825 1.104680 4.087401 5.880785 5.621296 4.345599 2.540606 2.499450 1.788294 1.783184 0.000000 3.937203 2.517308 2.072024 2.252575 3.203452 2.628348 3.288883 1.116345 4.945135 5.751487 3.066934 3.609513 4.133813 3.379912 2.843124 4.357201 0.000000 2.057155 3.758812 6.551514 4.425956 5.275648 3.276323 6.036269 5.565068 1.101431 2.197558 4.310145 6.132777 4.853287 5.531857 6.727865 6.767323 5.704305 0.000000 2.124445 2.442328 6.018058 4.045127 4.986479 2.576197 5.363681 4.871920 1.104019 2.191154 4.344546 5.965461 4.861811 4.668174 5.880065 6.219670 4.672326 1.810504 0.000000 3.444885 4.199586 7.889085 5.560083 5.894698 4.221792 6.111634 6.729831 2.168591 1.105770 5.837696 6.930797 5.349692 5.296008 6.924528 6.616111 6.649787 2.537421 2.556837 0.000000 2.802194 2.950269 6.635516 4.330222 4.435351 3.079485 4.412500 5.448314 2.183147 1.103137 4.859195 5.520669 4.012015 3.538976 5.222261 4.909656 5.338009 3.111680 2.515631 1.787651 0.000000 2.721398 4.075665 7.078142 4.638884 4.693046 3.646133 5.143100 6.032328 2.183590 1.103675 4.784308 5.636698 3.930886 4.556353 6.099945 5.515989 6.222398 2.551902 3.107951 1.789151 1.796709 0.000000 C7H12O3 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 0 132.0731 AuxInfo=1/0/N:7,10,5,9,8,4,6,3,2,1/CRV:5.3,7.3,8.1,9.1/rA:22OO1O1CCC3CC3CCHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s5;s3s4;s1;s9;s4;s5;s5;s7;s7;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.2033555 0.7309709 0.6493523 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= 3570 NPrTT= 18012 LenC2= 3413 LenP2D= 12004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.68D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -498.711447862697 -498.788032667250 -0.076584804553 -498.849032196246 -0.060999528996 -498.423458633847 0.425573562399 -498.951261726579 -0.527803092732 -498.978906835610 -0.027645109031 -498.981363793722 -0.002456958112 -498.981514792140 -0.000150998417 -498.981520269506 -0.000005477366 -498.981528797689 -0.000008528183 -498.981528970671 -0.000000172982 -498.981528933741 0.000000036929 -498.981528999797 -0.000000066056 -498.981529007280 -0.000000007483 -498.981529007600 -0.000000000320 -498.981529007638 -0.000000000038 -498.981529007647 -0.000000000009 -498.981529007646 0.000000000000 -498.981529008 18 4.966165967941e+02 -2.251233187311e+03 7.132815859372e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31096061. IVT= 66418 IEndB= 66418 NGot= 402653184 MDV= 372551642 LenX= 372551642 LenY= 372535825 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= 7750 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31092889. 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= 7750 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= 4.80D-15 1.45D-09 XBig12= 1.14D+02 4.92D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.80D-15 1.45D-09 XBig12= 4.84D+01 1.89D+00. 66 vectors produced by pass 2 Test12= 4.80D-15 1.45D-09 XBig12= 1.64D-01 3.64D-02. 66 vectors produced by pass 3 Test12= 4.80D-15 1.45D-09 XBig12= 5.82D-05 7.94D-04. 34 vectors produced by pass 4 Test12= 4.80D-15 1.45D-09 XBig12= 3.41D-09 7.71D-06. 3 vectors produced by pass 5 Test12= 4.80D-15 1.45D-09 XBig12= 2.70D-13 5.54D-08. 1 vectors produced by pass 6 Test12= 4.80D-15 1.45D-09 XBig12= 1.26D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 302 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.088 -2.183 73.036 0.274 -0.152 74.254 160.598 -8.149 107.243 -2.292 3.096 147.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT568.600S 2018-04-13T15:55:50.000+02:00 -18.81550 -18.77677 -18.77210 -10.03901 -9.99609 -9.96489 -9.93598 -9.92229 -9.90295 -9.89257 -1.01652 -0.96817 -0.94028 -0.75353 -0.70788 -0.66402 -0.60274 -0.57165 -0.53222 -0.49377 -0.47464 -0.44029 -0.42384 -0.41745 -0.40455 -0.39198 -0.38321 -0.36945 -0.36123 -0.34845 -0.34534 -0.33558 -0.32357 -0.31235 -0.30648 -0.30113 -0.26623 -0.24134 -0.21151 -0.08826 -0.05727 0.04379 0.07758 0.09022 0.09527 0.10782 0.11196 0.12297 0.12528 0.14007 0.14496 0.15980 0.16664 0.17243 0.17723 0.18001 0.18791 0.18923 0.20116 0.22358 0.23869 0.25226 0.25719 0.26436 0.27429 0.28109 0.29180 0.29528 0.30969 0.32670 0.34440 0.36002 0.37400 0.38324 0.40630 0.42734 0.43175 0.45854 0.46217 0.48946 0.51811 0.52613 0.53966 0.60034 0.69362 0.69831 0.71512 0.73282 0.79118 0.80303 0.81384 0.82253 0.86493 0.87550 0.90246 0.92133 0.97713 0.99732 1.01768 1.05654 1.06252 1.07732 1.08798 1.09884 1.10141 1.11385 1.15057 1.18573 1.24455 1.29784 1.38198 1.65910 1.69348 1.73623 22.36703 22.47071 22.47944 22.55734 22.60366 22.62651 22.63889 41.49655 41.51032 41.55006 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 C C C C C C C H H H H H H H H H H H H -0.262154 -0.249172 -0.183151 -0.244580 -0.391186 0.222849 -0.684541 -0.100520 -0.263004 -0.662526 0.283558 0.243384 0.226617 0.239374 0.228342 0.219333 0.217614 0.227339 0.237582 0.221159 0.245414 0.228268 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.262154 -0.249172 -0.183151 0.038978 0.078815 0.222849 0.002508 0.117093 0.201917 0.032316 0.00000 -1.37548732e+00 6.05822239e-01 -3.83443487e-01 1.05087750e+02 -2.18278862e+00 7.30361090e+01 2.74432840e-01 -1.52184044e-01 7.42544821e+01 -12.6730 -8.2401 -5.8413 -0.0009 -0.0008 -0.0005 26.2930 47.2007 73.9031 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 25.9919 47.1304 73.8900 87.1406 97.5542 155.6695 189.5229 217.8664 223.0786 270.3032 303.5508 320.0399 411.4987 440.8691 508.9943 671.5147 707.3671 764.8873 799.7434 812.2424 832.0884 911.5679 961.0184 984.3827 1015.2475 1068.3767 1079.4966 1094.6219 1115.8884 1130.8094 1156.9506 1218.0569 1256.6630 1278.4461 1308.5165 1341.8988 1357.5238 1380.6439 1392.6366 1402.4426 1457.4657 1463.5614 1465.6406 1477.2609 1482.5338 1484.6395 1622.6702 1644.9541 2925.3331 2988.4300 2992.8957 2997.8334 3031.9408 3047.5774 3054.3493 3083.3153 3088.4281 3091.1446 3092.9054 3120.0333 4.4309 2.9851 3.8327 4.5634 1.9526 2.6861 2.6419 1.3253 1.5024 1.9194 3.3744 3.2978 5.2383 3.5269 3.4415 4.7329 3.7269 1.4914 2.5661 1.3653 2.6578 2.4396 1.7435 2.0590 2.6228 2.2571 2.6560 2.2628 3.2255 1.7230 1.6794 1.2899 1.2130 1.1186 1.4706 1.3406 1.3037 1.3444 1.2343 1.2122 1.0948 1.0432 1.0800 1.0416 1.0547 1.0504 9.4253 7.7395 1.0880 1.0360 1.0359 1.0600 1.0595 1.0840 1.1027 1.0999 1.0976 1.1008 1.1027 1.1068 0.0018 0.0039 0.0123 0.0204 0.0109 0.0384 0.0559 0.0371 0.0441 0.0826 0.1832 0.1990 0.5226 0.4039 0.5253 1.2574 1.0987 0.5141 0.9670 0.5307 1.0842 1.1944 0.9487 1.1755 1.5928 1.5180 1.8236 1.5975 2.3664 1.2981 1.3245 1.1275 1.1287 1.0772 1.4836 1.4223 1.4155 1.5099 1.4104 1.4047 1.3702 1.3165 1.3669 1.3392 1.3658 1.3641 14.6220 12.3387 5.4857 5.4510 5.4673 5.6129 5.7386 5.9317 6.0610 6.1609 6.1684 6.1972 6.2149 6.3483 0.9304 0.4255 10.8525 0.2736 3.7822 1.3065 3.3985 2.4482 4.6978 6.4822 5.4681 13.6622 3.0748 2.8415 15.0979 4.7440 4.6108 10.2302 1.2661 11.6966 5.4449 9.0453 7.4145 38.3750 29.3389 14.3814 67.9587 69.8182 190.8563 79.9615 21.9387 19.1038 22.8971 4.0844 48.4458 12.3330 6.7833 9.4339 20.8662 20.7902 10.8829 16.0822 13.0369 16.3113 2.0422 15.6602 146.6710 147.9927 47.8481 22.0405 16.0891 21.2751 29.2789 4.2484 3.3868 35.0273 43.1349 28.0640 2.4125 30.2604 8 8 8 6 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