Gaussian 09 GINC-KIMIK2024 CBGUSER 000249263 EM64L-G09RevD.01 3-Feb-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 136.1064 0 1 AuxInfo=1/0/N:10,9,5,11,6,3,7,4,2,8,1/CRV:4.3,8.3,10.3,11.1/rA:25O1CCC3CCCC3CCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s2s7;s6;s9;s4s10;s2;s3;s3;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5455.inp" -scrdir="/scratch/" chk=000249263.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249263 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 8 3 4 8 12 5 13 14 6 11 7 15 16 9 17 18 8 19 20 10 21 22 11 23 24 25 1.2051 1.5452 1.4934 1.5324 1.1221 1.5415 1.1016 1.1058 1.512 1.3435 1.5332 1.1048 1.1029 1.5477 1.102 1.108 1.5172 1.1049 1.1067 1.5507 1.1014 1.1008 1.5072 1.1042 1.1034 1.0749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 8 2 2 2 5 5 13 2 2 6 3 3 3 7 7 15 4 4 4 9 9 17 5 5 5 8 8 19 1 1 2 6 6 6 10 10 21 9 9 9 11 11 23 4 4 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 4 8 12 8 12 12 5 13 14 13 14 14 6 11 11 7 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 2 7 7 10 21 22 21 22 22 11 23 24 23 24 24 10 25 25 112.0784 105.2039 109.6061 114.2308 108.9587 106.5357 106.9016 111.1566 110.419 111.6721 110.5889 106.1566 121.8058 126.0025 112.189 106.7868 110.6216 111.1368 110.6107 111.5112 106.2338 104.7227 111.5716 110.5047 111.8871 111.5486 106.6945 106.631 112.5608 111.9921 110.7644 109.6162 105.3195 125.6583 124.4132 109.9168 106.1593 110.9159 111.0505 110.9929 111.0291 106.7605 104.9943 111.4142 111.5683 111.0132 111.2609 106.6815 111.9199 127.7725 120.3075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 4 4 4 8 8 8 12 12 12 3 3 8 8 12 12 3 3 4 4 12 12 2 2 2 13 13 13 14 14 14 2 2 2 11 11 11 2 2 6 6 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 6 21 21 21 22 22 22 9 9 23 23 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 5 13 14 5 13 14 5 13 14 6 11 6 11 6 11 1 7 1 7 1 7 7 15 16 7 15 16 7 15 16 9 17 18 9 17 18 10 25 10 25 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 1 2 1 2 1 2 11 23 24 11 23 24 11 23 24 4 25 4 25 4 25 -144.0567 93.8396 -23.7058 -19.3631 -141.4668 100.9878 94.8351 -27.2687 -144.8141 97.2785 -82.0785 -22.2531 158.3899 -141.2406 39.4024 -171.2972 9.9061 -47.9678 133.2355 72.3812 -106.4155 21.8508 -98.5719 143.6711 143.6302 23.2075 -94.5495 -98.3914 141.1859 23.4289 -178.4507 -57.229 61.3032 0.9876 122.2092 -119.2586 179.0822 -1.0571 -0.3277 179.533 -15.5324 -137.1848 104.3689 104.8972 -16.7551 -135.2015 -137.1161 101.2316 -17.2148 -1.2128 -121.8793 119.5735 -122.2262 117.1073 -1.4398 118.3354 -2.3311 -120.8782 -175.3797 3.4352 -52.5951 126.2198 63.1963 -117.9888 1.0467 -119.2045 121.6796 121.6634 1.4121 -117.7037 -119.7535 119.9953 0.8795 -0.4773 179.6503 120.0394 -59.833 -121.313 58.8146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4293 LenP2D= 15209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.42D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00147 0.00295 0.00342 0.00966 0.01168 0.01590 0.01647 0.02361 0.03277 0.03425 0.03709 0.04396 0.04774 0.04915 0.05059 0.05245 0.05365 0.05501 0.05819 0.05920 0.06101 0.06551 0.06703 0.06910 0.07080 0.07145 0.07504 0.08154 0.08239 0.08622 0.09482 0.09638 0.10808 0.11084 0.14206 0.15247 0.20136 0.20951 0.21476 0.21633 0.23321 0.24981 0.26707 0.27072 0.27369 0.27444 0.27792 0.29241 0.30158 0.30535 0.31408 0.31510 0.32826 0.33000 0.33071 0.33145 0.33205 0.33225 0.33289 0.33401 0.33476 0.33534 0.33588 0.33637 0.34521 0.36826 0.54267 0.90908 RFO step: Lambda=-2.93567252D-08. 1 2 3 0.00199617 0.00000226 0.00000000 0.00000851 0.00000835 0.00000835 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.36752 2.94547 2.85084 2.93716 2.10326 2.93950 2.08397 2.09208 2.89041 2.57094 2.92372 2.09125 2.08490 2.94879 2.09267 2.09607 2.90677 2.08570 2.09582 2.95454 2.08599 2.08959 2.87542 2.09788 2.09110 2.07173 2.03625 1.79964 1.88279 1.99886 1.89674 1.83615 1.81915 1.95450 1.91527 1.97312 1.92383 1.87795 2.13952 2.20846 1.93397 1.81292 1.91630 1.96441 1.92185 1.97127 1.87700 1.80633 1.97790 1.90945 1.95823 1.94941 1.86392 1.83376 2.01159 1.94070 1.93567 1.87480 1.86399 2.19154 2.18817 1.90342 1.83812 1.96449 1.91068 1.96539 1.90586 1.87862 1.79732 1.94755 1.96201 1.92483 1.97316 1.86084 1.96159 2.17579 2.14458 -2.78266 1.36166 -0.72265 -0.57590 -2.71476 1.48411 1.36108 -0.77778 -2.86210 1.19260 -2.00744 -0.91130 2.17185 -2.95841 0.12474 -2.86489 0.26548 -0.63445 2.49592 1.44697 -1.70585 0.67974 -1.37510 2.81786 2.80634 0.75150 -1.33872 -1.37438 2.85396 0.76374 -2.94394 -0.81854 1.25917 0.24789 2.37328 -1.83219 -3.09974 -0.01004 -0.01083 3.07887 -0.50572 -2.64171 1.51719 1.54527 -0.59073 -2.71501 -2.63931 1.50788 -0.61640 -0.37536 -2.52299 1.67172 -2.51388 1.62168 -0.46680 1.67700 -0.47063 -2.55911 -3.00425 0.14854 -0.81986 2.33293 1.21108 -1.91932 0.36749 -1.69691 2.49661 2.51454 0.45014 -1.63952 -1.68285 2.53594 0.44627 -0.23008 2.96234 1.85018 -1.24059 -2.35166 0.84076 0.00005 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00010 0.00003 0.00000 -0.00004 -0.00006 0.00000 -0.00003 0.00013 0.00000 -0.00002 -0.00002 0.00002 -0.00018 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00009 0.00000 0.00002 0.00006 0.00002 -0.00002 0.00001 -0.00019 0.00007 -0.00002 0.00000 0.00013 0.00002 0.00005 -0.00012 -0.00001 0.00001 0.00006 0.00002 -0.00015 0.00032 -0.00017 0.00002 0.00007 -0.00004 0.00004 -0.00006 -0.00002 -0.00025 0.00015 -0.00005 0.00007 0.00006 0.00001 -0.00001 0.00004 -0.00004 0.00000 -0.00003 0.00004 -0.00002 0.00000 0.00002 -0.00031 0.00020 -0.00005 0.00017 -0.00010 0.00006 -0.00022 0.00000 0.00007 -0.00007 0.00016 0.00006 -0.00014 0.00012 0.00001 0.00054 0.00056 0.00063 0.00047 0.00050 0.00056 0.00052 0.00054 0.00061 0.00160 0.00148 0.00166 0.00153 0.00154 0.00142 -0.00050 -0.00065 -0.00068 -0.00083 -0.00051 -0.00066 -0.00014 -0.00023 -0.00023 -0.00025 -0.00034 -0.00034 -0.00018 -0.00027 -0.00027 0.00129 0.00130 0.00138 0.00138 0.00140 0.00147 -0.00011 -0.00017 -0.00023 -0.00028 -0.00027 -0.00029 -0.00034 -0.00016 -0.00018 -0.00023 -0.00020 -0.00021 -0.00027 -0.00195 -0.00208 -0.00225 -0.00201 -0.00214 -0.00231 -0.00212 -0.00225 -0.00242 0.00041 0.00056 0.00045 0.00060 0.00049 0.00064 0.00182 0.00203 0.00191 0.00197 0.00217 0.00205 0.00208 0.00229 0.00217 -0.00102 -0.00097 -0.00117 -0.00112 -0.00105 -0.00100 0.00005 -0.00006 0.00000 -0.00004 0.00002 0.00005 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00003 -0.00004 -0.00002 0.00001 0.00007 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00008 0.00008 0.00011 -0.00011 -0.00007 0.00010 -0.00001 0.00006 0.00000 0.00003 -0.00003 -0.00004 -0.00001 -0.00001 0.00005 -0.00008 -0.00003 0.00005 -0.00007 0.00008 0.00004 -0.00001 0.00006 -0.00011 0.00009 -0.00003 0.00000 -0.00008 0.00016 -0.00026 0.00015 -0.00005 0.00007 -0.00006 0.00004 0.00002 0.00003 0.00004 -0.00001 0.00000 -0.00003 -0.00002 -0.00004 0.00003 0.00000 0.00005 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00046 0.00040 0.00041 0.00033 0.00027 0.00028 0.00051 0.00045 0.00047 0.00070 0.00131 0.00075 0.00136 0.00073 0.00135 -0.00088 -0.00072 -0.00099 -0.00083 -0.00106 -0.00091 0.00017 0.00031 0.00024 0.00025 0.00039 0.00032 0.00020 0.00034 0.00027 0.00024 0.00038 0.00033 -0.00029 -0.00015 -0.00020 -0.00020 -0.00032 0.00035 0.00024 -0.00061 -0.00083 -0.00084 -0.00073 -0.00095 -0.00096 -0.00066 -0.00089 -0.00090 0.00012 0.00008 0.00010 0.00001 -0.00003 -0.00002 -0.00003 -0.00007 -0.00006 0.00100 0.00085 0.00123 0.00108 0.00137 0.00121 0.00006 0.00001 0.00000 0.00013 0.00008 0.00007 0.00008 0.00002 0.00002 -0.00025 -0.00014 -0.00021 -0.00010 -0.00021 -0.00010 0.00008 0.00004 0.00004 -0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00011 0.00001 -0.00004 -0.00001 0.00001 -0.00019 0.00002 -0.00002 -0.00006 -0.00003 0.00002 -0.00001 0.00002 0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00027 0.00015 0.00009 -0.00010 0.00006 0.00012 0.00004 -0.00006 -0.00002 0.00004 0.00003 -0.00002 -0.00017 0.00029 -0.00009 -0.00006 0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00022 0.00020 -0.00018 0.00015 0.00002 0.00001 -0.00009 0.00020 -0.00030 0.00015 -0.00009 0.00012 -0.00008 0.00004 0.00004 -0.00022 0.00022 -0.00007 0.00015 -0.00014 0.00004 -0.00022 0.00002 0.00006 -0.00003 0.00011 0.00005 -0.00014 0.00010 0.00003 0.00099 0.00096 0.00104 0.00080 0.00077 0.00085 0.00103 0.00099 0.00107 0.00230 0.00279 0.00240 0.00289 0.00228 0.00277 -0.00137 -0.00137 -0.00167 -0.00166 -0.00157 -0.00157 0.00003 0.00008 0.00002 0.00000 0.00005 -0.00001 0.00001 0.00007 0.00000 0.00153 0.00168 0.00171 0.00110 0.00125 0.00127 -0.00031 -0.00048 0.00012 -0.00004 -0.00088 -0.00112 -0.00118 -0.00089 -0.00113 -0.00119 -0.00086 -0.00110 -0.00117 -0.00182 -0.00200 -0.00215 -0.00201 -0.00218 -0.00233 -0.00215 -0.00232 -0.00247 0.00142 0.00141 0.00168 0.00168 0.00185 0.00185 0.00189 0.00204 0.00191 0.00211 0.00226 0.00213 0.00216 0.00231 0.00219 -0.00127 -0.00111 -0.00138 -0.00122 -0.00126 -0.00110 2.36759 2.94551 2.85088 2.93712 2.10324 2.93950 2.08397 2.09207 2.89053 2.57095 2.92368 2.09123 2.08491 2.94859 2.09268 2.09605 2.90671 2.08567 2.09584 2.95452 2.08601 2.08960 2.87547 2.09790 2.09108 2.07173 2.03599 1.79978 1.88288 1.99876 1.89680 1.83627 1.81919 1.95444 1.91525 1.97316 1.92386 1.87792 2.13935 2.20875 1.93387 1.81286 1.91633 1.96443 1.92182 1.97129 1.87703 1.80612 1.97810 1.90927 1.95838 1.94944 1.86394 1.83366 2.01179 1.94040 1.93582 1.87471 1.86410 2.19146 2.18822 1.90345 1.83790 1.96471 1.91061 1.96554 1.90572 1.87866 1.79710 1.94758 1.96207 1.92480 1.97327 1.86089 1.96146 2.17589 2.14461 -2.78167 1.36262 -0.72161 -0.57510 -2.71400 1.48495 1.36210 -0.77679 -2.86102 1.19490 -2.00465 -0.90889 2.17474 -2.95613 0.12751 -2.86626 0.26412 -0.63612 2.49425 1.44540 -1.70741 0.67977 -1.37502 2.81788 2.80634 0.75155 -1.33873 -1.37437 2.85403 0.76374 -2.94240 -0.81686 1.26087 0.24898 2.37453 -1.83092 -3.10006 -0.01053 -0.01070 3.07883 -0.50660 -2.64283 1.51601 1.54438 -0.59185 -2.71620 -2.64017 1.50678 -0.61757 -0.37718 -2.52498 1.66957 -2.51589 1.61950 -0.46913 1.67485 -0.47295 -2.56158 -3.00283 0.14995 -0.81818 2.33461 1.21293 -1.91747 0.36938 -1.69488 2.49852 2.51665 0.45240 -1.63739 -1.68069 2.53824 0.44846 -0.23135 2.96123 1.84880 -1.24181 -2.35292 0.83966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.009675 0.001996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.421621e-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 R23 R24 R25 R26 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 8 3 4 8 12 5 13 14 6 11 7 15 16 9 17 18 8 19 20 10 21 22 11 23 24 25 1.2528 1.5587 1.5086 1.5543 1.113 1.5555 1.1028 1.1071 1.5295 1.3605 1.5472 1.1066 1.1033 1.5604 1.1074 1.1092 1.5382 1.1037 1.1091 1.5635 1.1039 1.1058 1.5216 1.1101 1.1066 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 8 2 2 2 5 5 13 2 2 6 3 3 3 7 7 15 4 4 4 9 9 17 5 5 5 8 8 19 1 1 2 6 6 6 10 10 21 9 9 9 11 11 23 4 4 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 4 8 12 8 12 12 5 13 14 13 14 14 6 11 11 7 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 2 7 7 10 21 22 21 22 22 11 23 24 23 24 24 10 25 25 116.6688 103.1115 107.8761 114.5265 108.6751 105.2038 104.2294 111.9847 109.7368 113.0514 110.2273 107.5984 122.5854 126.5356 110.808 103.8726 109.7957 112.5526 110.1139 112.9453 107.5443 103.4953 113.325 109.4033 112.1982 111.6932 106.7949 105.0665 115.2555 111.194 110.9057 107.418 106.7986 125.5658 125.373 109.0578 105.3165 112.5568 109.4739 112.6087 109.198 107.6368 102.9789 111.5866 112.4148 110.2848 113.0535 106.6181 112.3909 124.6636 122.8755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4 4 4 8 8 8 12 12 12 3 3 8 8 12 12 3 3 4 4 12 12 2 2 2 13 13 13 14 14 14 2 2 2 11 11 11 2 2 6 6 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 6 21 21 21 22 22 22 9 9 23 23 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 5 13 14 5 13 14 5 13 14 6 11 6 11 6 11 1 7 1 7 1 7 7 15 16 7 15 16 7 15 16 9 17 18 9 17 18 10 25 10 25 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 1 2 1 2 1 2 11 23 24 11 23 24 11 23 24 4 25 4 25 4 -159.4348 78.0174 -41.4051 -32.9968 -155.5446 85.033 77.9841 -44.5637 -163.9862 68.331 -115.0179 -52.2134 124.4378 -169.5041 7.1471 -164.146 15.211 -36.3515 143.0054 82.9053 -97.7378 38.946 -78.7876 161.4515 160.7914 43.0578 -76.7031 -78.7464 163.5201 43.7591 -168.6752 -46.8992 72.145 14.2028 135.9789 -104.9769 -177.6021 -0.5754 -0.6204 176.4063 -28.9756 -151.3589 86.9286 88.5372 -33.8461 -155.5587 -151.2214 86.3953 -35.3173 -21.5063 -144.5564 95.7826 -144.0345 92.9153 -26.7457 96.0849 -26.9652 -146.6262 -172.1309 8.5107 -46.9747 133.6668 69.3897 -109.9687 21.0556 -97.2258 143.0453 144.0726 25.7912 -93.9377 -96.4202 145.2984 25.5695 -13.1824 169.7294 106.0074 -71.0808 -134.74 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:10,9,5,11,6,3,7,4,2,8,1/CRV:4.3,8.3,10.3,11.1/rA:25O1CCC3CCCC3CCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s2s7;s6;s9;s4s10;s2;s3;s3;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.440012 0.000000 3.611004 1.545228 0.000000 3.022878 1.493385 2.520453 0.000000 3.607281 2.479738 1.541533 3.731246 0.000000 3.087631 2.626105 3.522898 1.511994 4.449095 0.000000 2.412689 2.496838 2.468213 3.692929 1.533162 4.069671 0.000000 1.205137 1.532383 2.444976 2.541024 2.446238 2.966767 1.517225 0.000000 4.505100 3.859899 4.674549 2.423037 5.812451 1.547744 5.589926 4.458982 0.000000 5.065661 3.813529 4.575265 2.363947 5.956658 2.477140 6.020604 4.847261 1.550730 0.000000 4.229182 2.528590 3.317325 1.343458 4.739403 2.371771 4.933050 3.799693 2.426053 1.507179 0.000000 2.828877 1.122067 2.193253 2.139637 3.028535 3.457149 3.109558 2.141490 4.509366 4.169097 2.744990 0.000000 4.465262 2.197733 1.101615 3.071116 2.200939 4.307468 3.367506 3.334152 5.257857 4.840743 3.480075 2.370981 0.000000 4.132504 2.191527 1.105794 2.564101 2.190433 3.260813 3.049852 3.047493 4.258313 4.273988 3.278704 3.050644 1.764731 0.000000 4.178807 3.061782 2.190075 4.453652 1.104766 5.360422 2.182562 3.083465 6.695952 6.675607 5.334109 3.240101 2.373827 3.031285 0.000000 4.427036 3.376340 2.195205 4.417633 1.102923 4.940451 2.192514 3.313288 6.250424 6.494779 5.403270 4.051597 2.788798 2.365525 1.765846 0.000000 3.366869 2.926757 3.400554 2.173902 4.130263 1.102032 3.795740 3.067889 2.209446 3.255982 3.136116 3.953744 4.311090 2.905449 5.158090 4.394903 0.000000 2.474038 2.940052 4.087180 2.165078 4.758865 1.108036 4.026724 2.788859 2.209757 3.229887 3.111684 3.648380 4.939001 4.031385 5.623968 5.337938 1.773071 0.000000 2.741565 3.288092 3.346543 4.586410 2.207075 5.007207 1.104884 2.170569 6.537093 6.939038 5.793879 3.616076 4.074403 4.066816 2.365018 2.842258 4.815543 4.808630 0.000000 2.782906 3.222401 3.115803 4.125598 2.201381 4.121654 1.106674 2.157334 5.637430 6.314770 5.427426 4.025456 4.122111 3.355910 3.014512 2.371981 3.602854 4.042472 1.758295 0.000000 4.742737 4.569370 5.575049 3.192562 6.624765 2.196723 6.203546 4.963023 1.101359 2.200337 3.194026 5.120144 6.189156 5.254909 7.492656 7.118730 2.931471 2.348271 7.066881 6.219564 0.000000 5.265001 4.542422 5.075022 3.177058 6.179350 2.198017 6.055494 5.120589 1.100818 2.200387 3.180485 5.316508 5.674149 4.435964 7.135392 6.437385 2.354107 2.954217 7.070409 5.952423 1.767494 0.000000 5.515253 4.493960 5.436699 3.111975 6.802272 3.231784 6.770956 5.469642 2.207797 1.104198 2.164339 4.644002 5.638347 5.266440 7.449712 7.431456 4.149717 3.719970 7.607725 7.124160 2.348582 2.947186 0.000000 5.996349 4.495972 4.952121 3.121777 6.399446 3.250175 6.665123 5.641503 2.209166 1.103443 2.166863 4.889242 5.096865 4.476076 7.121572 6.810163 3.781182 4.146267 7.641435 6.919589 2.935700 2.351440 1.770971 0.000000 4.852669 2.901989 3.510104 2.174703 4.979428 3.417695 5.379814 4.330489 3.448409 2.249902 1.074889 2.762296 3.333518 3.630363 5.381866 5.692201 4.130019 4.101466 6.157934 6.022330 4.164379 4.149664 2.634962 2.632788 0.000000 2.1899548 0.7245608 0.6240274 -9.89719 -9.89621 -9.88472 -9.88309 -9.88299 -9.88102 -0.98013 -0.77748 -0.75208 -0.68079 -0.63440 -0.63018 -0.60732 -0.52791 -0.51372 -0.48545 -0.46095 -0.44567 -0.41359 -0.41184 -0.40118 -0.38355 -0.36944 -0.35456 -0.34236 -0.33964 -0.32151 -0.31194 -0.30958 -0.29765 -0.29344 -0.28870 -0.28308 -0.27711 -0.20221 -0.18792 -0.05639 -0.00481 0.07287 0.08681 0.09865 0.11059 0.11202 0.11831 0.12582 0.13064 0.13975 0.14093 0.15076 0.16540 0.17131 0.17889 0.19093 0.20476 0.21522 0.21999 0.22745 0.24486 0.24880 0.25926 0.26776 0.27103 0.27928 0.28589 0.28752 0.29276 0.30318 0.31063 0.32103 0.33010 0.33819 0.35675 0.37344 0.38174 0.39297 0.40327 0.41469 0.41669 0.42558 0.44552 0.45309 0.46678 0.48026 0.48932 0.50150 0.52046 0.54495 0.56836 0.58537 0.59014 0.60232 0.61960 0.63852 0.71678 0.75457 0.80182 0.83517 0.88866 0.90070 0.91950 0.93609 0.94861 0.96968 0.97689 1.00429 1.01298 1.02527 1.05060 1.05766 1.07211 1.11327 1.14171 1.18699 1.19097 1.21148 1.21587 1.25309 1.34010 1.36688 1.45512 1.50689 1.69283 22.37732 22.50116 22.54882 22.58632 22.61993 22.63915 22.67630 22.69166 22.70957 22.77090 41.55911 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 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8.9465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:10,9,5,11,6,3,7,4,2,8,1/CRV:4.3,8.3,10.3,11.1/rA:25O1CCC3CCCC3CCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s2s7;s6;s9;s4s10;s2;s3;s3;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.500116 0.000000 3.642925 1.558675 0.000000 3.022051 1.508599 2.610770 0.000000 3.661256 2.457851 1.555518 3.840800 0.000000 3.420665 2.664727 3.386433 1.529542 4.557825 0.000000 2.483312 2.518555 2.442829 3.792390 1.547165 4.286995 0.000000 1.252836 1.554280 2.438110 2.576501 2.448877 3.208271 1.538196 0.000000 4.749595 3.876051 4.599624 2.426604 5.939364 1.560430 5.805136 4.648598 0.000000 4.864850 3.861568 4.862861 2.396522 6.211929 2.483603 6.151800 4.820732 1.563473 0.000000 3.956371 2.563295 3.678552 1.360481 4.956633 2.380933 5.006558 3.704909 2.414198 1.521608 0.000000 2.924329 1.112998 2.175606 2.142408 2.817993 3.560089 3.033632 2.135860 4.551900 4.162665 2.678532 0.000000 4.577236 2.220938 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3.161207 2.927430 4.169216 2.205542 4.269548 1.109058 2.148808 5.826147 6.436947 5.485855 3.910158 3.978167 2.902836 3.086792 2.458255 3.918169 4.080349 1.776430 0.000000 5.183110 4.758961 5.535270 3.346809 6.782507 2.230459 6.468292 5.292104 1.103860 2.233812 3.333299 5.467978 5.964730 5.091123 7.494908 7.409079 2.822699 2.441143 7.373146 6.370187 0.000000 5.564563 4.311956 4.702793 2.972741 6.145354 2.192742 6.243948 5.263493 1.105762 2.191838 2.963588 5.004192 4.870009 4.199651 6.830683 6.667379 2.395735 3.068353 7.263209 6.224775 1.783497 0.000000 4.923065 4.435361 5.637235 3.044393 6.859671 3.066819 6.594409 5.148500 2.225762 1.110148 2.172320 4.655864 5.892837 5.667131 7.247501 7.738017 4.100126 3.279341 7.330225 6.885440 2.439640 3.063205 0.000000 5.909615 4.645038 5.480983 3.246336 6.918499 3.394196 7.037831 5.769745 2.233456 1.106565 2.204193 4.840165 5.436689 5.447951 7.286160 7.688075 4.150943 4.091297 7.902106 7.352385 2.834621 2.393247 1.777517 0.000000 4.370919 2.898807 4.014413 2.179318 5.183672 3.437792 5.353944 4.091662 3.466956 2.308289 1.096312 2.565437 3.948412 4.508094 5.240883 6.140517 4.250465 4.003889 6.023582 6.008643 4.356899 3.932010 2.751041 2.671457 0.000000 2.2287301 0.6718626 0.6150360 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4288 LenP2D= 15117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.39D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.764114553498 -463.859349342653 -0.095234789155 -463.974141962049 -0.114792619396 -463.505089360858 0.469052601191 -463.977576728836 -0.472487367978 -464.029551021941 -0.051974293106 -464.029784075118 -0.000233053177 -464.029810859325 -0.000026784207 -464.029811776906 -0.000000917582 -464.029828880719 -0.000017103812 -464.029829081447 -0.000000200728 -464.029829079485 0.000000001962 -464.029829085124 -0.000000005639 -464.029829085441 -0.000000000317 -464.029829085534 -0.000000000093 -464.029829085531 0.000000000003 -464.029829085535 -0.000000000004 -464.029829086 17 4.621693545562e+02 -2.305053730895e+03 7.662624616853e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.34297185e-01 -1.09716862e+00 -8.09734968e-02 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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017495417 0.075059219 0.010203362 0.004294105 -0.004602001 -0.011004350 -0.002432867 -0.008548531 -0.000963247 0.003423154 0.008386759 0.000821138 0.011799924 -0.007846487 -0.000394049 0.000250928 0.006914941 0.003205736 0.012096346 -0.003570377 0.005618527 0.016422920 -0.058679484 -0.011397307 -0.003945346 0.001256956 0.005028256 -0.008730913 -0.002766760 -0.002380999 -0.013527806 0.001405799 0.005063032 0.000622149 -0.001164809 0.006768919 -0.000741782 -0.001414384 -0.000656440 -0.000963841 0.002193946 0.000626590 -0.000059908 0.000969603 -0.000918913 0.000723626 -0.001292597 -0.000238622 0.003204747 -0.001566744 0.003859172 0.001058494 -0.001822623 0.000471514 -0.001059275 0.002571127 0.000046392 -0.002387240 0.001263365 0.000538666 -0.000752573 0.001243139 0.000458004 -0.001046270 -0.001357796 0.001524282 -0.002503703 0.000408087 -0.002014586 -0.003046927 -0.002465054 -0.000647121 0.004797474 -0.004575296 -0.013617954 0.075059219 0.012314906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.041831745314 -464.041883279722 -0.000051534408 -464.042058226434 -0.000174946711 -464.042058278870 -0.000000052437 -464.042058461277 -0.000000182407 -464.042058490502 -0.000000029224 -464.042058517390 -0.000000026888 -464.042058517910 -0.000000000520 -464.042058517998 -0.000000000088 -464.042058517994 0.000000000004 -464.042058518 10 4.616237049736e+02 -2.288696871488e+03 7.583856957607e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755483 -9.986389 -9.914254 -9.906336 -9.905562 -9.903647 -9.899984 -9.890111 -9.889185 -9.888891 -9.887714 -0.951531 -0.774483 -0.751768 -0.677074 -0.631513 -0.628786 -0.605758 -0.532055 -0.512009 -0.486124 -0.458217 -0.442356 -0.414141 -0.411980 -0.397226 -0.381715 -0.365076 -0.354247 -0.339776 -0.336869 -0.317577 -0.312721 -0.306274 -0.298294 -0.295639 -0.293266 -0.287954 -0.281145 -0.206377 -0.187715 -0.065029 -0.008277 0.072063 0.084936 0.092642 0.105632 0.112129 0.119625 0.121844 0.132223 0.143029 0.151640 0.154663 0.162469 0.165784 0.171382 0.186639 0.193682 0.194291 0.212221 0.217738 0.223555 0.233231 0.239181 0.246020 0.253645 0.263585 0.270261 0.280188 0.289911 0.292687 0.299270 0.316751 0.333083 0.343425 0.344802 0.365090 0.382261 0.392119 0.404405 0.415661 0.423458 0.425085 0.430180 0.441709 0.456405 0.483773 0.488548 0.499551 0.516048 0.533458 0.539409 0.558171 0.579569 0.602760 0.633847 0.674337 0.729069 0.732115 0.807738 0.847235 0.865037 0.894519 0.911427 0.922320 0.954500 0.961854 0.969358 0.984529 1.021434 1.041678 1.050381 1.073348 1.092845 1.101225 1.125369 1.174647 1.193512 1.200576 1.217938 1.263169 1.323314 1.361280 1.420656 1.452671 1.695372 22.379877 22.500030 22.540485 22.577498 22.617922 22.628053 22.658019 22.684483 22.688153 22.750626 41.553720 29.116661 15.956308 15.955707 15.956034 15.958209 15.957764 15.955534 15.958245 15.957416 15.958469 15.955384 2.658150 1.402530 1.377546 1.427624 1.476940 1.490347 1.554684 1.310130 1.331763 1.414760 1.163776 0.974864 1.646865 0.922242 1.191816 1.175427 1.241435 1.207489 1.306937 1.707400 1.429093 1.284807 1.356402 1.274936 1.397992 1.280196 1.246896 1.397916 1.715954 1.759204 1.952850 1.459312 0.992958 1.067909 1.107343 1.087777 1.108876 1.097318 1.140577 1.163508 1.079836 1.253062 1.228043 1.235073 1.360109 1.481762 1.153847 1.209469 1.371657 1.396965 1.187499 1.254784 1.520057 1.371949 1.425571 1.242840 1.460973 1.234469 1.304783 1.493881 1.485980 1.318399 1.361920 1.685297 1.830049 1.370363 1.873325 1.610214 2.175358 2.179673 1.689977 1.885134 1.747542 1.665910 2.217973 2.645648 2.038076 2.194125 2.202406 2.097428 2.135138 2.444752 2.456852 2.144942 1.983784 2.176297 2.292092 2.255986 2.232577 2.446099 2.499883 2.733341 2.946435 2.908775 3.053664 3.000530 2.974698 3.051430 2.994406 2.983514 2.708359 2.667310 2.869955 2.749057 2.623448 2.635941 2.653257 2.764891 2.636487 2.708651 2.707743 2.707463 2.754440 2.840279 2.843854 5.167714 57.415817 57.408283 57.410807 57.408934 57.410720 57.397842 57.373221 57.377483 57.387703 57.393148 105.843314 4.616237049736D+02 PT1767S Sat Feb 3 20:40:48 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C H H H H H H H H H H H H H H -0.156093 -0.325872 -0.486889 0.489114 -0.428723 -0.564237 -0.533644 0.098913 -0.459429 -0.455567 -0.458652 0.257743 0.231148 0.233890 0.223595 0.222612 0.214484 0.259305 0.254667 0.250938 0.225644 0.220290 0.217823 0.213608 0.255330 0.00000 -9.90365 -9.89998 -9.89011 -9.88918 -9.88889 -9.88771 -0.95153 -0.77448 -0.75177 -0.67707 -0.63151 -0.62879 -0.60576 -0.53205 -0.51201 -0.48612 -0.45822 -0.44236 -0.41414 -0.41198 -0.39723 -0.38172 -0.36508 -0.35425 -0.33978 -0.33687 -0.31758 -0.31272 -0.30627 -0.29829 -0.29564 -0.29327 -0.28795 -0.28115 -0.20638 -0.18772 -0.06503 -0.00828 0.07206 0.08494 0.09264 0.10563 0.11213 0.11963 0.12184 0.13222 0.14303 0.15164 0.15466 0.16247 0.16578 0.17138 0.18664 0.19368 0.19429 0.21222 0.21774 0.22355 0.23323 0.23918 0.24602 0.25364 0.26358 0.27026 0.28019 0.28991 0.29269 0.29927 0.31675 0.33308 0.34343 0.34480 0.36509 0.38226 0.39212 0.40441 0.41566 0.42346 0.42508 0.43018 0.44171 0.45640 0.48377 0.48855 0.49955 0.51605 0.53346 0.53941 0.55817 0.57957 0.60276 0.63385 0.67434 0.72907 0.73211 0.80774 0.84724 0.86504 0.89452 0.91143 0.92232 0.95450 0.96185 0.96936 0.98453 1.02143 1.04168 1.05038 1.07335 1.09284 1.10123 1.12537 1.17465 1.19351 1.20058 1.21794 1.26317 1.32331 1.36128 1.42066 1.45267 1.69537 22.37988 22.50003 22.54049 22.57750 22.61792 22.62805 22.65802 22.68448 22.68815 22.75063 41.55372 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75548 -9.98639 -9.91425 -9.90634 -9.90556 -9.90365 -9.89998 -9.89011 -9.88918 -9.88889 -9.88771 -0.95153 -0.77448 -0.75177 -0.67707 -0.63151 -0.62879 -0.60576 -0.53205 -0.51201 -0.48612 -0.45822 -0.44236 -0.41414 -0.41198 -0.39723 -0.38172 -0.36508 -0.35425 -0.33978 -0.33687 -0.31758 -0.31272 -0.30627 -0.29829 -0.29564 -0.29327 -0.28795 -0.28115 -0.20638 -0.18772 -0.06503 -0.00828 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-0.02194 0.02428 0.01649 -0.03528 0.03477 -0.02064 0.06180 0.02285 -0.01071 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13254 0.85913 0.97929 0.85181 1.28066 1.08661 1.00135 0.41605 0.22202 0.35355 1.17427 0.81397 0.71997 0.68480 0.88352 0.85770 0.90756 0.06944 0.06001 0.19601 1.17431 0.81423 0.72448 0.63211 0.84715 0.89025 0.91350 0.07423 0.17934 0.21688 1.17445 0.81398 0.75794 0.35879 0.89716 0.77396 0.88878 -0.16868 0.16473 -0.20157 1.17429 0.81428 0.72406 0.62058 0.87423 0.85957 0.92344 0.10824 0.10051 0.21909 1.17428 0.81419 0.72241 0.66603 0.85997 0.92377 0.88469 0.11404 0.22715 0.16319 1.17426 0.81421 0.72678 0.62924 0.88879 0.87747 0.91527 0.15850 0.09456 0.22542 1.17475 0.81378 0.79662 0.38512 0.87884 0.87108 0.66566 0.07823 0.05595 0.17042 1.17433 0.81426 0.72531 0.62749 0.85607 0.92289 0.86438 0.11119 0.23956 0.12216 1.17431 0.81426 0.72687 0.62900 0.89166 0.91792 0.85023 0.14587 0.21591 0.07600 1.17445 0.81406 0.74807 0.58475 0.89143 0.77091 0.92328 0.08903 0.26007 0.20614 0.50730 0.23167 0.51511 0.24665 0.51405 0.27300 0.51427 0.27187 0.51443 0.26060 0.51488 0.27672 0.50968 0.24878 0.50824 0.23930 0.50493 0.25177 0.51540 0.26823 0.51551 0.26678 0.51032 0.27011 0.51352 0.27456 0.51555 0.24568 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C H H H H H H H H H H H H H H -0.183011 -0.367251 -0.466484 0.540451 -0.418292 -0.549715 -0.504483 0.109538 -0.457639 -0.442025 -0.462192 0.261035 0.238243 0.212947 0.213860 0.224966 0.208405 0.241537 0.252461 0.243303 0.216368 0.217715 0.219564 0.211928 0.238773 0.00000 2.83229240e-01 -1.14017681e+00 1.54117565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7199 -2.8980 0.3917 3.0117 -60.1146 -74.3037 -63.3292 -3.8301 0.2868 1.3239 5.8012 -8.3878 2.5866 -3.8301 0.2868 1.3239 10.0889 -6.0159 -12.0599 -6.9538 3.7301 -2.9248 3.3075 2.0412 0.2571 -0.0941 -1886.3992 -491.1299 -298.8784 40.5530 9.4259 7.1717 -0.4382 11.9295 -2.0221 -400.3202 -365.5699 -124.2749 -1.1600 -0.2307 11.4084 0 -464.0420585 6.951E-9 1.788E-5 4.3130775,-6.2361576,1.9230801,-2.847611,0.2132108,0.9843033 C01 [X(C10H14O1)] 0.2832292 -1.1401768 0.1541176 @ -0.000020964 0.000049707 -0.000021020 0.000047531 -0.000037430 0.000003463 -0.000022381 0.000019897 -0.000012352 -0.000019168 0.000016609 0.000011069 0.000010728 0.000003366 0.000020036 -0.000006979 0.000024418 -0.000002103 0.000012667 0.000034062 -0.000044742 0.000017659 -0.000044578 0.000032985 0.000028031 -0.000040843 -0.000000334 0.000008573 0.000017963 -0.000018748 -0.000021466 -0.000026218 0.000006630 -0.000013536 0.000013502 0.000000069 0.000007091 -0.000001085 0.000001861 0.000005170 -0.000000950 0.000000570 -0.000004046 0.000015283 0.000000494 0.000006016 0.000007660 -0.000000696 0.000000246 0.000003034 0.000011116 0.000000448 -0.000009808 -0.000007103 -0.000005035 0.000013156 0.000014937 -0.000016969 -0.000015364 0.000009203 -0.000010305 -0.000018007 0.000007154 0.000001753 -0.000004530 -0.000001158 -0.000003571 -0.000011249 -0.000008114 -0.000002005 -0.000003921 -0.000000396 0.000000511 -0.000004673 -0.000002820 136.1064 AuxInfo=1/0/N:10,9,5,11,6,3,7,4,2,8,1/CRV:4.3,8.3,10.3,11.1/rA:25O1CCC3CCCC3CCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s2s7;s6;s9;s4s10;s2;s3;s3;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000249263 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,9,5,11,6,3,7,4,2,8,1/CRV:4.3,8.3,10.3,11.1/rA:25O1CCC3CCCC3CCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s2s7;s6;s9;s4s10;s2;s3;s3;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31372.inp" -scrdir="/scratch/" chk=000249263-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249263 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000165 0.000041 0.069270 0.023413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.043634e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 604.6454135689 138 320 138 41 41 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:10,9,5,11,6,3,7,4,2,8,1/CRV:4.3,8.3,10.3,11.1/rA:25O1CCC3CCCC3CCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s2s7;s6;s9;s4s10;s2;s3;s3;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.500116 0.000000 3.642925 1.558675 0.000000 3.022051 1.508599 2.610769 0.000000 3.661256 2.457851 1.555518 3.840799 0.000000 3.420665 2.664727 3.386433 1.529543 4.557825 0.000000 2.483312 2.518555 2.442828 3.792389 1.547164 4.286995 0.000000 1.252835 1.554280 2.438110 2.576501 2.448877 3.208271 1.538197 0.000000 4.749595 3.876051 4.599623 2.426604 5.939364 1.560431 5.805136 4.648597 0.000000 4.864850 3.861568 4.862861 2.396522 6.211929 2.483603 6.151800 4.820732 1.563473 0.000000 3.956371 2.563295 3.678552 1.360481 4.956633 2.380934 5.006558 3.704909 2.414198 1.521609 0.000000 2.924330 1.112998 2.175606 2.142408 2.817992 3.560090 3.033631 2.135860 4.551900 4.162666 2.678533 0.000000 4.577236 2.220938 1.102787 3.050551 2.231397 3.988073 3.424309 3.399526 4.934929 5.019042 3.802861 2.444371 0.000000 3.977941 2.195577 1.107082 2.757928 2.199107 3.013475 2.838807 2.885473 4.229287 4.834452 3.932027 3.082490 1.783260 0.000000 4.075046 2.847286 2.193230 4.322821 1.106641 5.299011 2.189966 2.936794 6.598076 6.635166 5.244446 2.763578 2.479798 3.096456 0.000000 4.567344 3.437706 2.225596 4.697492 1.103280 5.214554 2.223031 3.396241 6.589016 7.024344 5.854029 3.876104 2.720773 2.482883 1.782684 0.000000 3.868846 2.935039 3.131415 2.215203 4.269887 1.107390 4.134911 3.424440 2.228672 3.398332 3.243479 3.970660 3.766198 2.427671 5.158139 4.715708 0.000000 2.880981 3.040002 3.948316 2.167269 4.836092 1.109193 4.199464 3.046004 2.223690 3.057168 3.011687 3.922162 4.728028 3.629865 5.593814 5.522171 1.779454 0.000000 2.780379 3.356233 3.411732 4.673931 2.251445 5.242882 1.103702 2.189931 6.750835 6.990823 5.795288 3.611774 4.287718 3.917092 2.471164 2.809754 5.178348 5.031391 0.000000 2.852834 3.161207 2.927430 4.169216 2.205542 4.269548 1.109059 2.148809 5.826147 6.436946 5.485855 3.910158 3.978167 2.902836 3.086792 2.458256 3.918168 4.080349 1.776431 0.000000 5.183111 4.758961 5.535269 3.346810 6.782507 2.230459 6.468293 5.292104 1.103861 2.233812 3.333300 5.467979 5.964730 5.091123 7.494909 7.409080 2.822699 2.441143 7.373145 6.370187 0.000000 5.564562 4.311955 4.702792 2.972740 6.145353 2.192742 6.243947 5.263492 1.105762 2.191838 2.963588 5.004192 4.870008 4.199651 6.830683 6.667378 2.395734 3.068352 7.263208 6.224774 1.783497 0.000000 4.923065 4.435361 5.637234 3.044393 6.859671 3.066819 6.594408 5.148499 2.225762 1.110147 2.172320 4.655865 5.892836 5.667131 7.247501 7.738017 4.100125 3.279340 7.330224 6.885439 2.439640 3.063204 0.000000 5.909615 4.645038 5.480982 3.246336 6.918498 3.394196 7.037831 5.769745 2.233456 1.106564 2.204193 4.840165 5.436689 5.447951 7.286160 7.688075 4.150943 4.091297 7.902106 7.352384 2.834621 2.393246 1.777517 0.000000 4.370919 2.898807 4.014412 2.179317 5.183671 3.437793 5.353943 4.091662 3.466955 2.308289 1.096312 2.565437 3.948412 4.508094 5.240883 6.140517 4.250465 4.003888 6.023582 6.008643 4.356899 3.932009 2.751040 2.671457 0.000000 C10H14O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:10,9,5,11,6,3,7,4,2,8,1/CRV:4.3,8.3,10.3,11.1/rA:25O1CCC3CCCC3CCC3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s2s7;s6;s9;s4s10;s2;s3;s3;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.2287300 0.6718626 0.6150361 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= 4465 NPrTT= 22428 LenC2= 4288 LenP2D= 15117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.39D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.784914304633 -463.873440877592 -0.088526572958 -463.956660323721 -0.083219446129 -463.382801996361 0.573858327359 -463.984448247676 -0.601646251315 -464.041157721032 -0.056709473356 -464.041890586663 -0.000732865631 -464.041972920079 -0.000082333416 -464.041975180318 -0.000002260239 -464.042104322036 -0.000129141718 -464.042104031204 0.000000290833 -464.042104536427 -0.000000505223 -464.042104561523 -0.000000025096 -464.042104578037 -0.000000016515 -464.042104579670 -0.000000001633 -464.042104579691 -0.000000000021 -464.042104579687 0.000000000003 -464.042104580 17 4.616234470212e+02 -2.288696428272e+03 7.583854631018e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 1.45D+02 6.39D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 3.86D+01 1.87D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 8.09D-02 2.99D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 4.02D-05 5.52D-04. 36 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 1.75D-09 4.04D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 5.92D-14 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 339 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.807 -1.410 90.857 9.274 2.584 90.763 192.321 -3.506 163.113 28.076 5.517 161.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT892S Sat Feb 3 20:44:36 2018 -18.75548 -9.98640 -9.91426 -9.90634 -9.90557 -9.90365 -9.90000 -9.89012 -9.88919 -9.88889 -9.88773 -0.95153 -0.77449 -0.75177 -0.67708 -0.63152 -0.62879 -0.60576 -0.53206 -0.51201 -0.48613 -0.45822 -0.44236 -0.41414 -0.41198 -0.39723 -0.38172 -0.36508 -0.35425 -0.33978 -0.33687 -0.31758 -0.31272 -0.30627 -0.29830 -0.29564 -0.29327 -0.28796 -0.28115 -0.20638 -0.18772 -0.06503 -0.00828 0.07205 0.08493 0.09264 0.10563 0.11213 0.11962 0.12184 0.13222 0.14303 0.15163 0.15465 0.16246 0.16578 0.17138 0.18663 0.19368 0.19429 0.21222 0.21774 0.22356 0.23323 0.23918 0.24601 0.25364 0.26358 0.27026 0.28018 0.28990 0.29268 0.29924 0.31673 0.33307 0.34340 0.34478 0.36510 0.38226 0.39210 0.40440 0.41566 0.42345 0.42508 0.43016 0.44172 0.45640 0.48378 0.48854 0.49953 0.51605 0.53342 0.53940 0.55816 0.57956 0.60270 0.63382 0.67432 0.72907 0.73210 0.80774 0.84722 0.86502 0.89451 0.91142 0.92231 0.95449 0.96184 0.96935 0.98453 1.02143 1.04167 1.05037 1.07334 1.09285 1.10122 1.12536 1.17464 1.19351 1.20056 1.21794 1.26317 1.32332 1.36128 1.42064 1.45267 1.69538 22.37987 22.50002 22.54048 22.57749 22.61791 22.62804 22.65801 22.68448 22.68815 22.75062 41.55372 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C H H H H H H H H H H H H H H -0.183026 -0.367365 -0.466444 0.540359 -0.418268 -0.549674 -0.504578 0.109591 -0.457681 -0.442052 -0.462207 0.261069 0.238241 0.212957 0.213873 0.224962 0.208419 0.241541 0.252490 0.243342 0.216381 0.217731 0.219592 0.211957 0.238790 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.183026 -0.106296 -0.015246 0.540359 0.020567 -0.099714 -0.008746 0.109591 -0.023569 -0.010503 -0.223417 0.00000 3.27661032e-01 -1.11904874e+00 2.10024843e-01 1.29806680e+02 -1.40962012e+00 9.08569874e+01 9.27422616e+00 2.58355316e+00 9.07630862e+01 -16.1071 -8.0906 -0.0007 -0.0007 -0.0005 9.4447 35.8233 60.7179 92.2420 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.0033 60.5776 92.2322 135.4444 162.0319 228.0714 268.3116 322.1289 408.6941 456.7433 519.6421 552.7577 592.1929 628.8534 675.0996 761.8646 799.5756 816.9808 828.4182 868.8076 891.3207 896.4867 911.9957 920.3758 948.6436 964.1619 1009.2031 1043.2909 1045.2691 1054.1604 1102.8115 1125.8567 1130.9570 1159.3260 1164.8923 1196.6609 1201.0777 1211.8700 1247.8284 1260.7133 1270.2187 1275.7699 1289.4835 1297.0584 1305.6911 1315.2661 1339.4505 1427.2639 1461.7269 1466.2296 1472.5820 1479.4988 1480.6394 1652.4257 1664.8850 2946.8383 2965.2990 2970.2305 2988.3963 3000.4733 3001.2732 3002.4215 3019.8709 3026.7190 3066.4375 3073.0161 3074.0357 3083.3281 3138.0867 3.1246 3.0910 3.3608 2.5357 1.9045 1.9908 3.1450 4.0746 2.8812 3.7336 2.6516 2.8704 2.2928 2.3095 3.2117 3.4319 1.6787 1.5663 1.7667 2.3277 1.7420 2.0167 2.1093 2.2468 1.5734 1.8440 1.7926 1.7765 2.4218 1.9167 2.7175 1.1979 1.8799 1.3636 1.5838 1.4561 1.2483 1.3414 1.7311 1.2924 1.4262 1.4180 1.3859 1.5196 1.4149 1.6811 1.9447 1.0803 1.0874 1.0813 1.0822 1.0993 1.0977 11.3159 7.5992 1.0808 1.0639 1.0596 1.0653 1.0701 1.0693 1.0612 1.0982 1.0890 1.0958 1.0989 1.1039 1.1036 1.0959 0.0021 0.0067 0.0168 0.0274 0.0295 0.0610 0.1334 0.2491 0.2835 0.4589 0.4219 0.5167 0.4737 0.5381 0.8624 1.1737 0.6323 0.6159 0.7143 1.0352 0.8154 0.9549 1.0336 1.1213 0.8343 1.0100 1.0757 1.1393 1.5590 1.2549 1.9473 0.8946 1.4167 1.0798 1.2663 1.2286 1.0610 1.1607 1.5881 1.2102 1.3558 1.3598 1.3577 1.5062 1.4212 1.7135 2.0557 1.2966 1.3689 1.3696 1.3826 1.4177 1.4179 18.2046 12.4105 5.5300 5.5116 5.5079 5.6055 5.6763 5.6747 5.6365 5.9006 5.8779 6.0706 6.1141 6.1461 6.1818 6.3584 0.8007 3.1561 1.9221 3.2633 0.4381 0.6146 0.7373 0.1119 1.9269 4.3100 11.6609 8.2800 4.4091 1.0554 2.3078 3.9522 15.3679 4.3753 15.8021 2.5623 3.5914 5.7977 1.8675 3.7988 12.0599 7.3184 14.3719 4.9274 1.5897 2.2196 18.4265 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