Gaussian 09 GINC-KIMIK2072 CBGUSER 000139061 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:10,7,8,9,4,5,6,3,2,1/E:(2,3,4)(5,6,7)/rA:26OCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;s3s4;s3s5;s3s6;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7175.inp" -scrdir="/scratch/" chk=000139061.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 2 10 4 5 6 7 8 9 11 7 12 13 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 1.418 1.4224 1.5384 1.5374 1.5382 1.5393 1.5392 1.5393 1.0953 1.5341 1.0944 1.0972 1.5341 1.0974 1.0975 1.5341 1.0972 1.0943 1.0966 1.0968 1.0966 1.0965 1.0968 1.0966 1.0962 1.0912 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 2 1 1 1 4 4 5 7 7 7 8 8 9 2 2 2 7 7 12 2 2 2 8 8 14 2 2 2 9 9 16 3 3 3 4 4 18 3 3 3 5 5 20 3 3 3 6 6 22 1 1 1 24 24 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 4 5 6 5 6 6 8 9 11 9 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 24 25 26 25 26 26 111.6602 110.4702 109.5389 110.4605 108.7061 108.9027 108.7196 108.6699 108.6991 110.2554 108.6665 110.2439 110.2591 110.1462 112.8815 110.5994 106.805 110.5299 105.7411 110.208 110.3762 110.3746 110.2467 110.2437 105.2927 110.151 110.5825 112.9343 110.5216 106.7974 105.7153 110.2586 110.1368 110.0742 109.7027 109.9872 106.6156 110.212 110.1821 110.194 109.7685 109.765 106.6555 110.2554 110.0716 110.134 109.9862 109.6991 106.6292 105.9792 113.5512 113.7199 105.1864 105.2048 112.2277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 D83 D84 D85 D86 D87 10 10 10 2 2 2 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 8 8 8 9 9 9 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 8 8 8 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 2 10 10 10 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 5 6 24 25 26 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 3 22 23 3 22 23 3 22 23 -60.0074 -179.7249 60.5471 -179.5698 65.4654 -64.4948 -179.4749 61.2443 -56.9982 -59.2566 -178.5374 63.2201 59.0439 -60.2369 -178.4793 -179.9807 58.0074 -57.9739 59.2255 -62.7863 -178.7676 -59.1906 178.7975 62.8162 179.4746 57.0164 -61.2163 -59.0383 178.5036 60.2708 59.2538 -63.2044 178.5629 59.0071 -62.198 -179.4731 -59.094 179.7009 62.4259 179.938 58.7329 -58.5422 -59.0475 179.6659 62.2424 59.0741 -62.2125 -179.6359 -179.9855 58.7279 -58.6956 59.1006 -62.4143 -179.7027 -59.0026 179.4825 62.1941 -179.9336 58.5515 -58.7369 0.0965 121.56 -121.475 123.0147 -115.5218 1.4432 -122.4212 -0.9577 116.0073 -0.022 121.5108 -121.5673 122.0664 -116.4008 0.5211 -122.1063 -0.5735 116.3484 -0.1063 121.4593 -121.5619 122.3878 -116.0467 0.9322 -123.087 -1.5214 115.4574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21168 LenC2= 4209 LenP2D= 15324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 9.62D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00565 0.00567 0.01394 0.01454 0.01912 0.01918 0.02175 0.03159 0.03192 0.03656 0.04304 0.04346 0.04715 0.04769 0.04923 0.04977 0.05338 0.05349 0.05420 0.06015 0.06992 0.07123 0.07792 0.07796 0.07832 0.07838 0.07870 0.07948 0.08275 0.08435 0.08686 0.08690 0.08861 0.09609 0.10551 0.10627 0.12648 0.12780 0.15717 0.16000 0.16119 0.17939 0.17978 0.24000 0.25256 0.25427 0.26279 0.26731 0.26770 0.28675 0.28710 0.29006 0.30135 0.33890 0.33967 0.33984 0.33992 0.34009 0.34036 0.34046 0.34059 0.34062 0.34070 0.34130 0.34226 0.34317 0.34532 0.34685 0.35009 0.41965 0.47637 RFO step: Lambda=-1.58416701D-05. 1 2 3 0.00140668 0.00000236 0.00000000 0.00000181 0.00000099 0.00000099 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 R27 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 A52 A53 A54 A55 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 D80 D81 D82 D83 D84 D85 D86 D87 2.79275 2.75503 2.93223 2.91863 2.93216 2.93192 2.93133 2.93190 2.09349 2.96594 2.09133 2.09073 2.95925 2.08877 2.08878 2.96589 2.09066 2.09131 2.09143 2.09186 2.09158 2.09158 2.09185 2.09142 2.08354 2.09760 2.09761 2.04015 1.96308 1.81535 1.96264 1.90565 1.90832 1.90569 1.90426 1.90711 1.91660 1.90418 1.91493 1.91662 1.91300 1.91851 1.89492 1.92512 1.94191 1.86975 1.92050 1.89109 1.89099 1.94741 1.94742 1.86416 1.91309 1.89469 1.91848 1.94197 1.92512 1.86986 1.91634 1.91311 1.91324 1.92670 1.93065 1.86312 1.91301 1.91285 1.91289 1.93065 1.93058 1.86326 1.91628 1.91325 1.91311 1.93071 1.92664 1.86316 1.83774 1.96528 1.96579 1.89737 1.89730 1.89762 -1.07702 -3.13688 1.08661 -3.13597 1.08249 -1.07105 -3.04612 1.11841 -0.92166 -1.04034 3.12419 1.08412 1.04361 -1.07504 -3.11512 -3.14087 1.00888 -1.00749 1.04326 -1.09017 -3.10654 -1.04231 3.10744 1.09107 3.04651 0.92207 -1.11798 -1.04297 3.11578 1.07573 1.04095 -1.08348 -3.12353 1.04109 -1.07821 -3.11781 -1.03948 3.12440 1.08481 3.14047 1.02117 -1.01843 -1.04073 3.12055 1.08113 1.04167 -1.08025 -3.11967 -3.14113 1.02014 -1.01928 1.04014 -1.08419 -3.12385 -1.04048 3.11838 1.07872 -3.13983 1.01903 -1.02063 -0.00125 2.10988 -2.11510 2.11342 -2.05863 -0.00042 -2.09726 0.01387 2.07208 -0.00073 2.11045 -2.11192 2.09901 -2.07300 -0.01218 -2.10035 0.01083 2.07165 0.00012 2.11397 -2.11095 2.09593 -2.07340 -0.01513 -2.11458 -0.00072 2.05754 0.00218 0.00164 -0.00007 0.00064 -0.00007 -0.00014 0.00029 -0.00013 -0.00007 -0.00011 -0.00014 -0.00020 -0.00034 -0.00011 -0.00011 -0.00011 -0.00020 -0.00014 -0.00011 -0.00007 -0.00008 -0.00008 -0.00007 -0.00011 -0.00011 -0.00030 -0.00029 0.00036 0.00001 -0.00004 0.00000 -0.00001 0.00005 -0.00001 0.00005 -0.00011 0.00001 0.00005 -0.00003 0.00001 -0.00011 0.00011 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00006 -0.00006 0.00003 0.00003 0.00003 -0.00011 0.00000 0.00011 0.00003 -0.00002 -0.00001 0.00012 -0.00014 0.00003 0.00004 -0.00007 0.00002 -0.00007 0.00002 0.00003 0.00003 0.00003 -0.00004 0.00012 0.00003 -0.00014 -0.00007 0.00004 0.00002 0.00001 -0.00015 -0.00016 0.00007 0.00008 0.00015 -0.00004 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00008 0.00010 0.00005 0.00002 0.00005 0.00000 0.00003 0.00006 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00004 -0.00002 -0.00004 -0.00001 -0.00008 -0.00006 -0.00010 -0.00003 0.00000 -0.00005 -0.00002 0.00000 -0.00004 0.00005 0.00001 0.00005 0.00001 -0.00002 0.00002 0.00006 0.00002 0.00006 0.00003 0.00003 0.00004 -0.00004 -0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00004 -0.00005 -0.00001 -0.00005 -0.00006 -0.00002 0.00005 -0.00002 -0.00002 0.00011 0.00003 0.00003 0.00010 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00004 0.00004 0.00004 0.00003 -0.00005 0.00002 0.00002 -0.00010 -0.00003 -0.00003 -0.00010 -0.00003 -0.00003 0.00096 0.00099 -0.00030 0.00009 -0.00029 -0.00006 -0.00035 -0.00006 0.00005 -0.00044 -0.00013 -0.00013 -0.00035 -0.00021 -0.00021 -0.00045 -0.00013 -0.00014 -0.00015 -0.00009 -0.00009 -0.00009 -0.00009 -0.00015 -0.00062 0.00001 0.00002 -0.00292 0.00022 -0.00132 0.00024 0.00016 0.00048 0.00015 0.00011 0.00015 -0.00004 0.00011 -0.00028 -0.00004 -0.00043 -0.00058 -0.00015 0.00020 0.00041 0.00056 -0.00006 -0.00053 -0.00053 0.00023 0.00023 0.00064 -0.00043 -0.00015 -0.00061 0.00041 0.00020 0.00057 0.00006 0.00021 -0.00024 -0.00022 -0.00001 0.00021 -0.00035 -0.00015 -0.00016 0.00023 0.00023 0.00022 0.00006 -0.00024 0.00021 -0.00001 -0.00021 0.00020 -0.00016 -0.00009 -0.00009 0.00078 0.00076 -0.00106 -0.00047 0.00002 0.00052 -0.00017 -0.00095 0.00061 0.00127 0.00168 0.00142 -0.00012 0.00028 0.00002 0.00044 0.00085 0.00059 0.00000 0.00010 -0.00009 0.00040 0.00050 0.00031 -0.00037 -0.00027 -0.00046 -0.00122 -0.00137 -0.00164 -0.00041 -0.00056 -0.00082 0.00016 0.00001 -0.00025 0.00044 0.00054 0.00031 0.00016 0.00026 0.00003 0.00014 0.00024 0.00001 -0.00014 -0.00010 -0.00018 0.00017 0.00021 0.00012 0.00002 0.00006 -0.00003 -0.00012 0.00001 -0.00021 -0.00040 -0.00027 -0.00049 -0.00010 0.00003 -0.00020 -0.00009 0.00007 0.00018 -0.00096 -0.00080 -0.00069 0.00011 0.00028 0.00039 -0.00003 -0.00030 0.00025 -0.00059 -0.00086 -0.00031 0.00053 0.00026 0.00081 0.00002 -0.00025 -0.00014 -0.00017 -0.00044 -0.00034 0.00093 0.00066 0.00076 0.00546 0.00417 -0.00051 0.00300 -0.00051 -0.00003 0.00103 -0.00003 -0.00008 -0.00002 -0.00015 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2.09698 2.09702 2.03826 1.96313 1.81306 1.96253 1.90648 1.90894 1.90653 1.90475 1.90661 1.91607 1.90468 1.91552 1.91608 1.91125 1.91964 1.89404 1.92514 1.94255 1.87066 1.92081 1.88979 1.88965 1.94801 1.94801 1.86520 1.91135 1.89381 1.91949 1.94261 1.92522 1.87078 1.91725 1.91236 1.91316 1.92668 1.93054 1.86312 1.91163 1.91310 1.91314 1.93120 1.93111 1.86312 1.91719 1.91318 1.91237 1.93061 1.92663 1.86315 1.83744 1.96392 1.96432 1.89913 1.89905 1.89748 -1.07783 -3.13734 1.08659 -3.13712 1.08012 -1.07106 -3.04298 1.12193 -0.91937 -1.03946 3.12545 1.08415 1.04639 -1.07190 -3.11319 -3.14054 1.00912 -1.00709 1.04437 -1.08915 -3.10536 -1.04296 3.10670 1.09049 3.04371 0.92010 -1.12112 -1.04530 3.11428 1.07305 1.04051 -1.08310 -3.12432 1.04299 -1.07639 -3.11551 -1.03817 3.12563 1.08651 -3.14010 1.02370 -1.01542 -1.04049 3.12083 1.08129 1.04187 -1.08000 -3.11954 -3.14091 1.02040 -1.01913 1.03928 -1.08546 -3.12463 -1.04193 3.11652 1.07735 3.14120 1.01646 -1.02271 -0.00239 2.10839 -2.11666 2.11257 -2.05984 -0.00170 -2.09656 0.01422 2.07235 -0.00111 2.10984 -2.11204 2.09759 -2.07465 -0.01334 -2.09964 0.01130 2.07261 0.00051 2.11481 -2.11020 2.09449 -2.07439 -0.01622 -2.11439 -0.00009 2.05809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002182 0.000232 0.005710 0.001407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.586532e-05 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 R27 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 2 10 4 5 6 7 8 9 11 7 12 13 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 1.4779 1.4579 1.5517 1.5445 1.5516 1.5515 1.5512 1.5515 1.1078 1.5695 1.1067 1.1064 1.566 1.1053 1.1053 1.5695 1.1063 1.1067 1.1067 1.107 1.1068 1.1068 1.107 1.1067 1.1026 1.11 1.11 -DE/DX = 0.0022|-DE/DX = 0.0016|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003 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 A52 A53 A54 A55 2 1 1 1 4 4 5 7 7 7 8 8 9 2 2 2 7 7 12 2 2 2 8 8 14 2 2 2 9 9 16 3 3 3 4 4 18 3 3 3 5 5 20 3 3 3 6 6 22 1 1 1 24 24 25 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 4 5 6 5 6 6 8 9 11 9 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 24 25 26 25 26 26 116.8918 112.4759 104.012 112.4512 109.1859 109.3387 109.188 109.1063 109.2696 109.8128 109.1017 109.7171 109.8142 109.6067 109.9225 108.5708 110.3012 111.2634 107.1287 110.0368 108.3515 108.3455 111.5782 111.579 106.8084 109.612 108.5576 109.9208 111.2665 110.3013 107.1348 109.7985 109.6131 109.6204 110.3916 110.6182 106.7487 109.6076 109.5981 109.6008 110.6182 110.6141 106.7571 109.7947 109.6214 109.6133 110.6213 110.3884 106.7514 105.2945 112.6025 112.6312 108.7113 108.7073 108.7256 -DE/DX = 0.0004|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 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 D80 D81 D82 D83 D84 D85 D86 10 10 10 2 2 2 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 8 8 8 9 9 9 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 8 8 8 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 1 1 1 1 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 10 10 10 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 5 6 24 25 26 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 3 22 23 3 22 23 3 22 -61.7089 -179.7302 62.2584 -179.6777 62.0219 -61.3667 -174.5296 64.0803 -52.8074 -59.6068 179.0031 62.1154 59.7945 -61.5955 -178.4832 -179.9588 57.8047 -57.7249 59.7746 -62.4619 -177.9915 -59.72 178.0435 62.5138 174.5521 52.831 -64.0554 -59.7578 178.5211 61.6347 59.6422 -62.0789 -178.9653 59.65 -61.7771 -178.6371 -59.5579 179.015 62.155 -180.0643 58.5085 -58.3515 -59.6292 178.7942 61.9441 59.6831 -61.8936 -178.7437 -179.9736 58.4497 -58.4003 59.5957 -62.1193 -178.9833 -59.6151 178.6699 61.8059 180.1012 58.3862 -58.4778 -0.0717 120.8874 -121.186 121.0901 -117.9509 -0.0243 -120.1641 0.795 118.7216 -0.0418 120.9198 -121.0041 120.2643 -118.774 -0.698 -120.3411 0.6206 118.6966 0.0066 121.1218 -120.9483 120.088 -118.7968 -0.8669 -121.1565 -0.0413 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,7,8,9,4,5,6,3,2,1/E:(2,3,4)(5,6,7)/rA:26OCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;s3s4;s3s5;s3s6;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.417960 0.000000 4.014857 2.596953 0.000000 2.429636 1.538422 2.521568 0.000000 2.415055 1.537427 2.520766 2.499507 0.000000 2.429331 1.538229 2.521512 2.503232 2.499561 0.000000 3.772610 2.519102 1.539326 1.534089 2.933169 2.935251 0.000000 3.763721 2.519232 1.539222 2.933696 1.534088 2.933494 2.501133 0.000000 3.772479 2.519054 1.539272 2.935240 2.933359 1.534136 2.501631 2.501037 0.000000 1.422448 2.350086 4.736452 2.841729 3.703453 2.846909 4.249392 4.868963 4.252862 0.000000 5.110156 3.692259 1.095306 3.476495 3.475810 3.476492 2.176384 2.176146 2.176383 5.797487 0.000000 2.746526 2.207646 3.242328 1.094385 3.479896 2.782166 2.126474 3.929881 3.325681 2.572842 4.115265 0.000000 2.681663 2.181350 3.277791 1.097182 2.769846 3.468518 2.176650 3.347940 3.944355 3.192319 4.160833 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2.511847 4.934697 4.441861 2.955477 2.362283 3.470110 4.446621 3.779071 4.341990 0.000000 4.446964 3.301731 2.187044 3.374774 2.213084 3.985153 2.775801 1.106817 3.492712 5.712654 2.511571 4.447906 3.472768 2.362201 2.955016 4.440559 4.935043 2.562417 3.779338 1.776648 0.000000 4.575335 3.305476 2.187683 3.379649 3.980328 2.216391 2.781068 3.492932 1.106961 4.959900 2.513634 3.479689 4.454674 4.926722 4.439982 2.955988 2.343310 3.785337 2.572593 3.779050 4.341995 0.000000 4.520591 3.301804 2.187409 3.986691 3.368680 2.213235 3.494910 2.774767 1.106733 5.280655 2.513986 4.451050 4.930801 4.444609 3.471334 2.356382 2.937992 4.342943 3.785398 2.562043 3.778946 1.776633 0.000000 2.046736 3.393306 5.972568 4.035884 4.420275 4.034830 5.547796 5.832986 5.546920 1.102561 7.073268 3.820404 4.089026 4.462056 4.460810 4.087620 3.818791 6.203392 6.019926 6.464221 6.465421 6.018561 6.202441 0.000000 2.145108 2.835076 5.077261 2.799333 4.185835 3.530125 4.298808 5.308268 4.806247 1.110001 6.117587 2.254687 2.930401 4.271386 4.635142 4.059693 3.128299 4.953180 4.581275 6.133928 5.864206 5.067512 5.697961 1.798043 0.000000 2.145463 2.830712 5.070728 3.514243 4.186950 2.799988 4.792379 5.306602 4.296093 1.110008 6.110740 3.106522 4.043150 4.634497 4.279495 2.942148 2.249841 5.683235 5.051424 5.865985 6.130611 4.574455 4.955906 1.798004 1.804252 0.000000 2.2620410 1.0584064 1.0391164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21168 LenC2= 4201 LenP2D= 15233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 8.52D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.920461069431 -426.983949600570 -0.063488531139 -427.166982349039 -0.183032748469 -427.168002146208 -0.001019797170 -427.169556207863 -0.001554061655 -427.169570068725 -0.000013860862 -427.169578748619 -0.000008679894 -427.169331191975 0.000247556644 -427.169331715449 -0.000000523474 -427.169331703388 0.000000012061 -427.169331780718 -0.000000077330 -427.169331782701 -0.000000001983 -427.169331782906 -0.000000000205 -427.169331782923 -0.000000000017 -427.169331782920 0.000000000003 -427.169331783 15 4.256028951568e+02 -2.202058337684e+03 7.453771586440e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.95985750e-01 6.10382259e-01 -1.56648180e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017701459 -0.022155793 -0.000137183 -0.021760833 0.009344512 0.000061267 0.000797453 -0.000180917 0.000034350 -0.002904124 0.004121574 0.006952968 0.011104109 -0.006460979 -0.000013897 -0.002991213 0.003926752 -0.007205258 -0.011604492 0.000836283 0.002510426 -0.009086533 0.000600050 -0.000068092 -0.011585808 0.000783657 -0.002513767 0.037029009 -0.003938313 0.000223095 -0.007229100 0.001497882 -0.000002438 0.007430254 0.002947355 -0.003566373 0.003180732 -0.006436994 0.002317762 0.004836377 -0.000217233 0.005488899 0.004828016 -0.000267419 -0.005469354 0.003143346 -0.006464866 -0.002206268 0.007519204 0.003035434 0.003570708 -0.005561600 -0.001901809 0.004386973 -0.003129055 0.006112514 -0.000454318 -0.004770241 -0.001117180 -0.004812581 -0.004810121 -0.001101768 0.004901961 -0.003140172 0.006143543 0.000389301 -0.005556021 -0.001913223 -0.004338298 0.005766711 -0.004593371 -0.000073295 -0.004502499 0.008707804 0.005474211 -0.004704856 0.008692504 -0.005450798 0.037029009 0.007569262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -427.183643389256 -427.183784493870 -0.000141104614 -427.183774471965 0.000010021905 -427.183811299163 -0.000036827198 -427.183811708868 -0.000000409705 -427.183785870553 0.000025838315 -427.183786440906 -0.000000570352 -427.183786443747 -0.000000002842 -427.183786449143 -0.000000005396 -427.183786450088 -0.000000000945 -427.183786450182 -0.000000000093 -427.183786450181 0.000000000001 -427.183786450 12 4.248941246718e+02 -2.179128466375e+03 7.344146960799e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 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 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 -18.745020 -9.941676 -9.924420 -9.894515 -9.887706 -9.887677 -9.884338 -9.884251 -9.884187 -9.878139 -0.914546 -0.766232 -0.673485 -0.661628 -0.659452 -0.602620 -0.545363 -0.541412 -0.510995 -0.448739 -0.429560 -0.421036 -0.419479 -0.379713 -0.374842 -0.365959 -0.349898 -0.335433 -0.327421 -0.321644 -0.320721 -0.311213 -0.309503 -0.269661 -0.269095 -0.254910 -0.247609 -0.229256 -0.188557 0.060349 0.075836 0.097483 0.104094 0.112425 0.114353 0.121051 0.131606 0.141694 0.147886 0.149914 0.151633 0.167355 0.168538 0.179709 0.183397 0.189423 0.210486 0.212857 0.216412 0.217028 0.231605 0.244935 0.246398 0.259942 0.295944 0.302780 0.306112 0.314568 0.323049 0.323442 0.325419 0.336750 0.341335 0.351998 0.355539 0.363889 0.372419 0.412160 0.422419 0.465119 0.466135 0.476755 0.483983 0.488242 0.496338 0.508332 0.532137 0.554174 0.557915 0.585457 0.590948 0.670526 0.739106 0.773494 0.839206 0.909832 0.919756 0.922005 0.958047 1.000638 1.001670 1.005248 1.012570 1.031760 1.040814 1.048157 1.070233 1.080562 1.096433 1.135470 1.166396 1.196418 1.203125 1.227830 1.243985 1.252782 1.265039 1.294534 1.451838 1.500792 1.632359 1.808268 22.428547 22.549999 22.619555 22.619986 22.629808 22.642101 22.680650 22.697677 22.737237 41.607552 29.117397 15.960724 15.958628 15.959004 15.958084 15.958444 15.958225 15.957145 15.957306 15.956724 2.451499 1.334113 1.530153 1.380958 1.387481 1.578289 1.355553 1.370045 1.448298 1.212250 1.404559 0.926394 0.917581 1.093327 1.132625 1.495114 1.008070 1.085617 1.098070 1.179396 1.180581 1.249162 1.326353 1.140931 1.498942 1.581924 1.365430 1.776770 2.195895 1.512311 1.317473 1.225152 1.180569 1.104673 1.136732 1.164451 1.088772 1.103400 1.326015 1.634279 1.172843 1.263498 1.060922 1.227581 1.432569 1.289803 1.429761 1.470558 1.366568 1.308861 1.387006 1.586863 1.675440 1.128158 1.371337 1.759122 1.389130 1.301605 1.330138 1.089671 1.633034 2.073515 1.730619 1.362299 1.658387 1.564662 2.039660 2.377578 2.635939 2.054038 2.697676 2.756163 2.310294 1.149436 1.970510 1.887320 1.782072 1.825156 1.953881 1.858867 1.937115 1.940220 2.493404 1.302300 2.817104 3.045301 2.757630 2.832076 3.000519 3.065721 3.100053 3.193855 3.015320 2.533266 3.015124 2.810855 2.612605 2.647928 2.565431 2.729302 2.628077 2.706815 2.662595 2.907294 2.759325 2.774497 2.852791 2.836738 2.835212 2.955523 3.313434 5.454492 57.421299 57.393368 57.413956 57.403828 57.412710 57.378315 57.388302 57.389917 57.376702 105.840810 4.248941246718D+02 PT464.900S 2017-07-11T15:52:36.000+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 23 24 25 26 O C C C C C C C C C H H H H H H H H H H H H H H H H -0.258918 0.413285 -0.084462 -0.534347 -0.522889 -0.534072 -0.474058 -0.461443 -0.473536 -0.578024 0.209383 0.216787 0.234534 0.227425 0.227415 0.234514 0.216110 0.217525 0.211652 0.215065 0.215157 0.211634 0.217524 0.234481 0.209935 0.209319 0.00000 -9.88768 -9.88434 -9.88425 -9.88419 -9.87814 -0.91455 -0.76623 -0.67349 -0.66163 -0.65945 -0.60262 -0.54536 -0.54141 -0.51099 -0.44874 -0.42956 -0.42104 -0.41948 -0.37971 -0.37484 -0.36596 -0.34990 -0.33543 -0.32742 -0.32164 -0.32072 -0.31121 -0.30950 -0.26966 -0.26910 -0.25491 -0.24761 -0.22926 -0.18856 0.06035 0.07584 0.09748 0.10409 0.11243 0.11435 0.12105 0.13161 0.14169 0.14789 0.14991 0.15163 0.16736 0.16854 0.17971 0.18340 0.18942 0.21049 0.21286 0.21641 0.21703 0.23160 0.24494 0.24640 0.25994 0.29594 0.30278 0.30611 0.31457 0.32305 0.32344 0.32542 0.33675 0.34134 0.35200 0.35554 0.36389 0.37242 0.41216 0.42242 0.46512 0.46614 0.47675 0.48398 0.48824 0.49634 0.50833 0.53214 0.55417 0.55792 0.58546 0.59095 0.67053 0.73911 0.77349 0.83921 0.90983 0.91976 0.92201 0.95805 1.00064 1.00167 1.00525 1.01257 1.03176 1.04081 1.04816 1.07023 1.08056 1.09643 1.13547 1.16640 1.19642 1.20312 1.22783 1.24398 1.25278 1.26504 1.29453 1.45184 1.50079 1.63236 1.80827 22.42855 22.55000 22.61956 22.61999 22.62981 22.64210 22.68065 22.69768 22.73724 41.60755 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 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 -18.74502 -9.94168 -9.92442 -9.89452 -9.88771 -9.88768 -9.88434 -9.88425 -9.88419 -9.87814 -0.91455 -0.76623 -0.67349 -0.66163 -0.65945 -0.60262 -0.54536 -0.54141 -0.51099 -0.44874 -0.42956 -0.42104 -0.41948 -0.37971 -0.37484 -0.36596 -0.34990 -0.33543 -0.32742 -0.32164 -0.32072 -0.31121 -0.30950 -0.26966 -0.26910 -0.25491 -0.24761 -0.22926 -0.18856 0.06035 0.07584 0.09748 0.10409 0.11243 0.11435 0.12105 0.13161 0.14169 0.14789 0.14991 0.15163 0.16736 0.16854 0.17971 0.18340 0.18942 0.21049 0.21286 0.21641 0.21703 0.23160 0.24494 0.24640 0.25994 0.29594 0.30278 0.30611 0.31457 0.32305 0.32344 0.32542 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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 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13238 0.85934 0.94099 0.93082 0.94528 1.11152 1.35578 0.17435 0.35282 0.49238 1.17452 0.81388 0.74345 0.46500 0.71205 0.88943 0.88614 -0.05732 0.01747 -0.00787 1.17435 0.81412 0.72228 0.57519 0.90074 0.85410 0.84999 0.15951 0.02344 0.01633 1.17429 0.81420 0.72248 0.62815 0.86293 0.90880 0.88691 0.15062 0.19938 0.15164 1.17429 0.81415 0.72398 0.63140 0.85471 0.87328 0.93209 0.10307 0.13309 0.25653 1.17429 0.81420 0.72251 0.62780 0.86281 0.90931 0.88650 0.15055 0.20030 0.15080 1.17432 0.81422 0.72237 0.63429 0.84818 0.91020 0.88899 0.11589 0.19091 0.14195 1.17431 0.81424 0.72218 0.63029 0.86098 0.86818 0.92046 0.14272 0.09632 0.20788 1.17432 0.81422 0.72238 0.63415 0.84828 0.91048 0.88861 0.11604 0.19148 0.14113 1.17434 0.81433 0.74440 0.68204 0.83468 0.84905 0.95155 0.15166 0.14690 0.19257 0.51809 0.27996 0.51700 0.27490 0.51412 0.26159 0.51447 0.26173 0.51446 0.26177 0.51412 0.26146 0.51699 0.27536 0.51601 0.27637 0.51614 0.28229 0.51623 0.27905 0.51623 0.27906 0.51615 0.28227 0.51601 0.27640 0.51402 0.25535 0.51422 0.28223 0.51420 0.28266 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O C C C C C C C C C H H H H H H H H H H H H H H H H -0.295654 0.363253 -0.090050 -0.499412 -0.496598 -0.499075 -0.441331 -0.437556 -0.441106 -0.541533 0.201944 0.208093 0.224296 0.223798 0.223768 0.224414 0.207642 0.207621 0.201569 0.204718 0.204710 0.201582 0.207590 0.230629 0.203552 0.203137 0.00000 -2.65042334e-01 6.04157545e-01 -1.42097907e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6737 1.5356 -0.0004 1.6769 -61.0351 -63.0217 -61.7887 4.1798 -0.0036 0.0027 0.9134 -1.0732 0.1598 4.1798 -0.0036 0.0027 14.2829 -4.4904 0.0805 -1.9670 6.2103 -0.0192 -0.7687 -6.1228 -0.0576 -0.0030 -1013.4125 -409.1020 -388.6065 6.7248 -0.1277 -6.4338 -0.0191 -0.0228 0.0152 -257.6121 -246.5846 -132.9993 0.0545 0.0116 2.9454 0 -427.1837865 5.757E-9 4.543E-4 0.6790806,-0.7979068,0.1188262,3.1076116,-0.0026737,0.001973 C01 [X(C9H16O1)] -0.2650423 0.6041575 -0.0001421 @ 0.000799329 -0.001741586 -0.000030080 -0.001958482 0.001320823 0.000025158 -0.000192966 0.000036357 -0.000000798 0.000250348 0.000088761 0.000137443 -0.000753430 -0.000701226 0.000007126 0.000250686 0.000092714 -0.000151581 0.000169785 -0.000002517 -0.000164318 0.000269850 -0.000394782 0.000003557 0.000173654 -0.000008587 0.000166310 0.001533822 0.001534347 0.000011094 0.000083902 0.000086202 -0.000000739 -0.000181980 -0.000050050 0.000081352 -0.000022744 0.000052734 -0.000206692 0.000025006 0.000128569 -0.000058637 0.000026251 0.000125628 0.000061753 -0.000024505 0.000049628 0.000209955 -0.000172795 -0.000057210 -0.000080103 -0.000006906 0.000018505 -0.000127782 -0.000002728 -0.000072013 0.000019586 0.000003156 0.000011672 0.000095216 0.000003159 0.000010271 -0.000095544 -0.000002942 -0.000073286 -0.000018447 -0.000007982 0.000020644 0.000124653 -0.000112437 0.000027916 0.000007004 -0.000076594 -0.000245750 -0.000195815 -0.000072457 -0.000257764 0.000180327 124.09570000000001 AuxInfo=1/0/N:10,7,8,9,4,5,6,3,2,1/E:(2,3,4)(5,6,7)/rA:26OCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;s3s4;s3s5;s3s6;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000139061 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,7,8,9,4,5,6,3,2,1/E:(2,3,4)(5,6,7)/rA:26OCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;s3s4;s3s5;s3s6;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15896.inp" -scrdir="/scratch/" chk=000139061-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 000139061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002069 0.000460 0.012542 0.004133 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.164049e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 592.6358338454 132 304 132 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,7,8,9,4,5,6,3,2,1/E:(2,3,4)(5,6,7)/rA:26OCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;s3s4;s3s5;s3s6;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.477858 0.000000 4.088723 2.615703 0.000000 2.518940 1.551669 2.553454 0.000000 2.382176 1.544472 2.547305 2.523533 0.000000 2.518547 1.551634 2.553366 2.531763 2.523537 0.000000 3.880417 2.550578 1.551507 1.569507 2.969573 2.978377 0.000000 3.793063 2.548524 1.551196 2.975622 1.565965 2.975050 2.527629 0.000000 3.880224 2.550613 1.551498 2.978057 2.970067 1.569481 2.530437 2.527549 0.000000 1.457900 2.501716 4.991154 3.071601 3.760227 3.076235 4.541238 5.033204 4.544179 0.000000 5.195903 3.723529 1.107827 3.519952 3.513575 3.519890 2.190805 2.189298 2.190815 6.077955 0.000000 2.814971 2.191507 3.304325 1.106686 3.490128 2.782645 2.212101 3.984880 3.377198 2.804107 4.200193 0.000000 2.707251 2.173749 3.307251 1.106364 2.759067 3.487017 2.224153 3.369090 3.984505 3.322198 4.206546 1.780453 0.000000 2.572456 2.163824 3.304670 2.756487 1.105332 3.477494 3.365836 2.224222 3.978072 3.961953 4.204678 3.759464 2.529178 0.000000 2.571677 2.163745 3.305203 3.477439 1.105332 2.756863 3.977934 2.224232 3.367171 3.964048 4.205304 4.324793 3.750034 1.774857 0.000000 2.706693 2.173517 3.306653 3.486889 2.758548 1.106327 3.984421 3.367584 2.224142 3.329869 4.205958 3.780347 4.319063 3.749860 2.529038 0.000000 2.814268 2.191446 3.304695 2.782935 3.490099 1.106675 3.378271 3.984647 2.212072 2.808861 4.200640 2.574956 3.780464 4.324819 3.759516 1.780485 0.000000 4.520451 3.301396 2.187419 2.213301 3.367497 3.986729 1.106738 2.774620 3.494915 5.275961 2.514171 2.938409 2.356413 3.469023 4.443639 4.930244 4.451964 0.000000 4.575965 3.305864 2.187682 2.216377 3.980154 3.380691 1.106965 3.492982 2.781359 4.957723 2.513385 2.343283 2.955556 4.438842 4.927080 4.455495 3.481733 1.776609 0.000000 4.446225 3.301197 2.187008 3.985340 2.213135 3.373304 3.492759 1.106814 2.775237 5.713637 2.511847 4.934697 4.441860 2.955477 2.362283 3.470110 4.446622 3.779071 4.341990 0.000000 4.446964 3.301732 2.187044 3.374774 2.213084 3.985153 2.775801 1.106817 3.492712 5.712655 2.511571 4.447906 3.472768 2.362201 2.955016 4.440559 4.935044 2.562418 3.779338 1.776648 0.000000 4.575336 3.305476 2.187683 3.379649 3.980328 2.216391 2.781068 3.492932 1.106960 4.959901 2.513635 3.479689 4.454674 4.926723 4.439981 2.955988 2.343310 3.785337 2.572593 3.779049 4.341995 0.000000 4.520591 3.301804 2.187408 3.986691 3.368680 2.213235 3.494909 2.774767 1.106733 5.280656 2.513986 4.451049 4.930800 4.444609 3.471334 2.356382 2.937992 4.342943 3.785398 2.562043 3.778946 1.776632 0.000000 2.046735 3.393305 5.972568 4.035883 4.420276 4.034829 5.547796 5.832986 5.546920 1.102560 7.073268 3.820403 4.089026 4.462056 4.460811 4.087620 3.818790 6.203391 6.019926 6.464220 6.465421 6.018561 6.202441 0.000000 2.145108 2.835075 5.077261 2.799332 4.185835 3.530125 4.298808 5.308268 4.806247 1.110001 6.117587 2.254687 2.930401 4.271386 4.635142 4.059693 3.128298 4.953180 4.581275 6.133928 5.864206 5.067512 5.697961 1.798043 0.000000 2.145463 2.830712 5.070729 3.514243 4.186951 2.799988 4.792379 5.306603 4.296093 1.110008 6.110741 3.106522 4.043151 4.634497 4.279495 2.942147 2.249841 5.683235 5.051425 5.865985 6.130612 4.574456 4.955906 1.798004 1.804252 0.000000 C9H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,7,8,9,4,5,6,3,2,1/E:(2,3,4)(5,6,7)/rA:26OCCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;s3s4;s3s5;s3s6;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2620408 1.0584063 1.0391162 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21168 LenC2= 4201 LenP2D= 15233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 8.52D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.954572581838 -427.012565451995 -0.057992870157 -427.181314542516 -0.168749090521 -427.181856353824 -0.000541811308 -427.183730324499 -0.001873970675 -427.183781156971 -0.000050832472 -427.183795173732 -0.000014016761 -427.183783989661 0.000011184071 -427.183784569665 -0.000000580004 -427.183784567307 0.000000002358 -427.183784640148 -0.000000072841 -427.183784640563 -0.000000000416 -427.183784640717 -0.000000000153 -427.183784640718 -0.000000000002 -427.183784640727 -0.000000000008 -427.183784641 15 4.248941349586e+02 -2.179128409290e+03 7.344146558452e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714828. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.48D-15 1.23D-09 XBig12= 8.55D+01 2.32D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.48D-15 1.23D-09 XBig12= 5.31D+00 4.61D-01. 78 vectors produced by pass 2 Test12= 4.48D-15 1.23D-09 XBig12= 1.66D-02 1.60D-02. 78 vectors produced by pass 3 Test12= 4.48D-15 1.23D-09 XBig12= 4.26D-06 2.53D-04. 35 vectors produced by pass 4 Test12= 4.48D-15 1.23D-09 XBig12= 2.25D-10 1.98D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.23D-09 XBig12= 1.45D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 350 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.312 -1.195 86.755 -0.001 0.001 86.202 154.580 -0.251 143.701 -0.006 -0.009 138.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT943.600S 2017-07-12T08:37:07.000+02:00 -18.74502 -9.94168 -9.92442 -9.89451 -9.88771 -9.88768 -9.88434 -9.88425 -9.88419 -9.87814 -0.91455 -0.76623 -0.67349 -0.66163 -0.65945 -0.60262 -0.54536 -0.54141 -0.51099 -0.44874 -0.42956 -0.42104 -0.41948 -0.37971 -0.37484 -0.36596 -0.34990 -0.33543 -0.32742 -0.32165 -0.32072 -0.31121 -0.30950 -0.26966 -0.26910 -0.25491 -0.24761 -0.22926 -0.18856 0.06035 0.07584 0.09748 0.10409 0.11243 0.11435 0.12105 0.13161 0.14169 0.14789 0.14991 0.15164 0.16736 0.16854 0.17971 0.18340 0.18942 0.21049 0.21286 0.21641 0.21703 0.23161 0.24494 0.24640 0.25994 0.29594 0.30278 0.30611 0.31457 0.32305 0.32344 0.32542 0.33675 0.34134 0.35201 0.35554 0.36389 0.37242 0.41216 0.42242 0.46512 0.46614 0.47676 0.48398 0.48824 0.49634 0.50833 0.53214 0.55417 0.55791 0.58546 0.59094 0.67053 0.73911 0.77349 0.83920 0.90983 0.91975 0.92201 0.95805 1.00064 1.00167 1.00525 1.01257 1.03176 1.04081 1.04816 1.07023 1.08056 1.09643 1.13547 1.16640 1.19642 1.20313 1.22783 1.24399 1.25278 1.26504 1.29453 1.45184 1.50079 1.63236 1.80827 22.42855 22.55000 22.61955 22.61999 22.62981 22.64210 22.68065 22.69768 22.73724 41.60755 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O C C C C C C C C C H H H H H H H H H H H H H H H H -0.295644 0.363237 -0.090078 -0.499413 -0.496617 -0.499072 -0.441316 -0.437536 -0.441093 -0.541515 0.201953 0.208094 0.224299 0.223795 0.223764 0.224417 0.207642 0.207620 0.201566 0.204713 0.204705 0.201580 0.207590 0.230626 0.203550 0.203134 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.295644 0.363237 0.111875 -0.067020 -0.049057 -0.067014 -0.032130 -0.028118 -0.031923 0.095795 0.00000 -2.59047419e-01 -6.06791472e-01 2.59467789e-04 1.05311509e+02 -1.19535396e+00 8.67551328e+01 -1.06882852e-03 1.24513372e-03 8.62018364e+01 -66.5877 -25.0623 -17.3991 -0.0005 0.0004 0.0007 12.0504 65.8958 196.4938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -66.5343 65.8587 196.4927 198.3807 245.2655 266.6953 319.2741 346.5839 405.6046 419.6551 486.0632 491.7535 526.6278 681.1347 778.8812 789.4043 814.8958 819.1390 864.7005 907.1686 911.2132 915.7596 979.4174 982.4095 988.6783 1035.9305 1060.9058 1065.2615 1073.8921 1105.5892 1114.7055 1116.8097 1118.3226 1163.1037 1200.6932 1204.6013 1221.3056 1260.2482 1261.3144 1276.8360 1287.2733 1307.9711 1310.6005 1318.4250 1331.0411 1339.2256 1340.0308 1438.2791 1460.6002 1460.7124 1466.1002 1474.3930 1474.8989 1477.0699 1481.0015 1502.1797 2934.6773 2974.1117 2974.2541 2978.0733 2990.7450 2992.0832 3001.7751 3009.5946 3015.4703 3022.8605 3027.0945 3030.4470 3049.8120 3058.0313 3066.9874 3086.6532 1.7585 1.9719 2.3360 1.3057 1.8547 1.9254 2.6192 2.4927 2.5649 3.3664 3.7253 3.8600 4.5808 4.9914 1.1773 2.9521 1.3960 1.4162 5.0114 1.7692 1.8243 2.2595 6.2726 2.1175 2.1747 2.3408 2.2140 6.2205 2.0668 1.0960 1.3036 1.4388 1.3271 1.3629 1.2803 1.3328 1.1357 1.3021 1.4276 1.5269 1.4773 1.7681 1.7605 1.6535 1.5533 1.4629 1.4979 1.1338 1.0735 1.0759 1.0599 1.0819 1.0764 1.0867 1.0620 1.0942 1.0337 1.0610 1.0587 1.0597 1.0625 1.0640 1.0645 1.1002 1.0774 1.1045 1.1030 1.1032 1.1045 1.1033 1.1032 1.0973 0.0046 0.0050 0.0531 0.0303 0.0657 0.0807 0.1573 0.1764 0.2486 0.3493 0.5186 0.5500 0.7485 1.3644 0.4208 1.0839 0.5462 0.5599 2.2077 0.8578 0.8924 1.1164 3.5451 1.2041 1.2525 1.4800 1.4682 4.1590 1.4043 0.7893 0.9544 1.0573 0.9779 1.0863 1.0875 1.1394 0.9981 1.2185 1.3382 1.4666 1.4423 1.7822 1.7817 1.6934 1.6214 1.5458 1.5848 1.3819 1.3494 1.3526 1.3423 1.3857 1.3796 1.3969 1.3724 1.4547 5.2453 5.5296 5.5181 5.5371 5.5993 5.6124 5.6512 5.8711 5.7722 5.9465 5.9547 5.9693 6.0527 6.0792 6.1140 6.1594 0.2368 4.4364 0.9932 0.6311 4.0790 0.8006 3.4892 0.5532 3.1936 0.5274 0.0454 0.0754 7.7582 1.9728 0.0292 0.2571 1.6919 2.7566 6.7212 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