Gaussian 09 GINC-KIMIK2034 CBGUSER 000185311 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.15689999999984 0 1 AuxInfo=1/0/N:20,21,19,14,18,12,8,7,17,16,10,9,13,15,11,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s2s9;s7;s3s10;s8;s4s11;s5s12s15;s6s13;s14s17;s2;s3;s4;s12;s14;s18;s5;s19;s19;s19;s6;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-954.inp" -scrdir="/scratch/" chk=000185311.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 000185311 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 16 16 16 16 16 16 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 11 12 12 13 14 14 15 17 18 19 19 19 20 20 20 21 21 21 9 10 11 19 13 20 15 21 16 25 17 29 8 9 12 10 14 11 13 15 16 22 17 18 23 16 18 24 26 27 28 30 31 32 33 34 35 1.4241 1.3994 1.368 1.4555 1.3782 1.4541 1.3863 1.4552 1.365 1.0089 1.3666 0.9931 1.4539 1.4253 1.3907 1.4284 1.3935 1.4008 1.3985 1.4125 1.4018 1.0858 1.4184 1.3954 1.0897 1.4205 1.41 1.0866 1.0958 1.0957 1.095 1.0963 1.0947 1.0929 1.0917 1.0952 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 9 11 13 15 16 17 8 8 9 7 7 10 1 1 7 1 1 8 2 2 9 7 7 16 3 3 10 8 8 18 4 4 11 5 5 12 6 6 13 14 14 17 2 2 2 26 26 27 3 3 3 30 30 31 4 4 4 33 33 34 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 19 20 21 25 29 9 12 12 10 14 14 7 11 11 8 13 13 9 15 15 16 22 22 10 17 17 18 23 23 11 16 16 12 15 15 13 18 18 17 24 24 26 27 28 27 28 28 30 31 32 31 32 32 33 34 35 34 35 35 104.3604 116.1655 114.0985 114.3918 110.1837 111.6014 105.7238 133.6648 120.6113 105.8581 134.2014 119.94 111.7614 125.0558 123.1827 112.296 125.1077 122.5884 127.4283 116.6733 115.8866 116.8716 122.5602 120.5679 125.9162 118.1323 115.7437 118.8569 120.4004 120.7426 125.1036 113.9844 120.7244 117.4305 119.8455 122.7225 115.5419 122.1682 122.2894 120.5636 119.8712 119.5632 110.2234 101.8432 109.7063 111.8693 111.1352 111.6883 101.6227 110.2436 110.0718 111.5428 111.2795 111.6518 110.2722 101.9107 109.6001 111.9744 111.4597 111.2193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 19 19 11 11 11 20 20 13 13 13 21 21 15 15 15 25 25 29 29 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 1 1 7 7 1 1 8 8 2 2 9 9 7 7 22 22 3 3 10 10 8 8 23 23 4 4 11 11 6 6 13 13 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 9 9 10 10 11 11 19 19 19 13 13 20 20 20 15 15 21 21 21 16 16 17 17 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 7 11 8 13 9 15 26 27 28 10 17 30 31 32 11 16 33 34 35 12 15 13 18 10 14 10 14 1 11 1 11 16 22 16 22 1 13 1 13 18 23 18 23 2 15 2 15 3 17 3 17 4 16 4 16 5 15 5 15 6 18 6 18 17 24 17 24 5 12 5 12 14 24 14 24 -0.1423 179.713 0.1524 179.151 -0.2374 178.4568 -59.3918 -178.2633 63.2996 -53.6604 131.8195 179.9416 61.5549 -62.0483 -58.1488 126.8223 -59.9484 -178.9993 63.1116 -179.163 0.4086 177.3264 -2.4191 0.0143 179.7508 -179.9534 -0.2168 0.0807 -179.7778 -179.9465 0.195 179.6426 -0.1583 -0.3212 179.8778 -0.1072 -179.1349 -179.8892 1.0831 179.5724 -0.3292 -0.7201 179.3784 -1.1936 -179.8965 178.6459 -0.0571 6.2601 -179.1046 -174.8396 -0.2043 6.5008 -178.7836 -174.6518 0.0638 179.8954 0.337 -0.2994 -179.8578 -5.6903 174.0548 179.2353 -1.0195 -0.4683 -179.9407 179.4329 -0.0395 -4.4923 175.0558 -179.7619 -0.2138 -178.8802 0.5938 1.3915 -179.1346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10390 LenP2D= 33609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.58D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00222 0.00328 0.00516 0.00783 0.01311 0.01569 0.01648 0.01821 0.01844 0.01882 0.01895 0.01928 0.01958 0.02013 0.02028 0.02033 0.02096 0.02101 0.02133 0.02142 0.02165 0.02273 0.02370 0.02505 0.03038 0.09901 0.09996 0.10128 0.10309 0.10610 0.10755 0.14400 0.15285 0.15358 0.15749 0.15777 0.15961 0.16002 0.16014 0.16064 0.16140 0.16295 0.16350 0.16506 0.16962 0.19567 0.22005 0.22313 0.23062 0.23838 0.24380 0.24760 0.24820 0.24952 0.25116 0.25236 0.25337 0.25694 0.26450 0.28758 0.32530 0.33477 0.34017 0.34099 0.34162 0.34224 0.34252 0.34439 0.34511 0.34773 0.34899 0.34965 0.35202 0.35306 0.36017 0.37351 0.37740 0.38453 0.39377 0.39730 0.41231 0.41460 0.42360 0.43090 0.44017 0.44513 0.45831 0.46104 0.46525 0.46708 0.47082 0.47655 0.48015 0.49148 0.50649 0.52090 0.56237 0.58308 RFO step: Lambda=-3.04757751D-07. 1 2 3 0.00185870 0.00000548 0.00000000 0.00000254 0.00000056 0.00000056 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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A56 A57 A58 A59 A60 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 2.70022 2.69682 2.65009 2.79195 2.63362 2.78271 2.67436 2.80332 2.64249 1.88545 2.65391 1.87018 2.76204 2.68690 2.66804 2.69490 2.66359 2.66751 2.66578 2.68466 2.65698 2.06378 2.70181 2.66393 2.06636 2.70302 2.68217 2.07436 2.08345 2.07931 2.08880 2.07907 2.08825 2.08574 2.09132 2.07979 2.08081 1.83383 2.05060 2.07464 2.03799 1.86694 1.91830 1.85407 2.32652 2.10254 1.86083 2.33574 2.08654 1.94149 2.19217 2.14952 1.93452 2.18890 2.15974 2.20858 2.05307 2.02074 2.04937 2.14364 2.09015 2.23804 2.03092 2.01388 2.06305 2.11608 2.10405 2.17076 1.99072 2.11849 2.09321 2.06511 2.12484 2.02572 2.13511 2.12236 2.12073 2.09030 2.07214 1.93735 1.82876 1.92933 1.92879 1.91579 1.92247 1.82282 1.93922 1.94079 1.92373 1.92394 1.91200 1.92512 1.83472 1.91915 1.92501 1.92416 1.93400 0.00361 -3.13958 0.00127 3.13566 0.61527 -2.57130 -1.20900 2.99192 0.92124 0.33303 -2.83811 2.98389 0.91015 -1.22450 -1.00238 2.22461 -1.03170 -3.10664 1.09405 -3.08498 0.04866 -3.13767 0.00575 0.00735 -3.12029 -3.12307 0.03248 -0.00690 3.13624 3.12526 -0.01479 3.11871 -0.01603 -0.01043 3.13801 -0.00542 -3.13996 3.12459 -0.00994 3.12610 -0.01233 -0.00012 -3.13855 -0.00089 -3.09823 3.13893 0.04159 -0.00835 -3.12063 3.12515 0.01287 0.08678 3.13702 -3.09494 -0.04470 3.14001 0.00666 -0.00821 -3.14157 0.02110 -3.12230 3.13700 -0.00641 0.00623 3.14103 -3.13851 -0.00370 -0.05226 3.08123 -3.11130 0.02219 3.13677 0.00190 -0.00289 -3.13776 0.00002 -0.00003 0.00007 0.00002 0.00001 0.00003 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00005 0.00003 0.00005 -0.00006 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00005 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00019 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00004 -0.00002 0.00002 0.00000 0.00003 -0.00007 0.00004 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00019 0.00017 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00012 -0.00002 0.00002 -0.00012 -0.00007 -0.00001 0.00000 -0.00010 -0.00003 -0.00006 -0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00003 -0.00001 0.00001 0.00002 0.00003 0.00000 0.00010 0.00002 0.00000 -0.00001 -0.00007 0.00001 0.00004 0.00000 -0.00002 -0.00002 -0.00009 0.00008 0.00001 0.00000 0.00001 0.00004 0.00009 0.00033 -0.00009 0.00007 0.00003 0.00000 -0.00005 0.00004 0.00001 -0.00007 0.00007 0.00002 0.00002 -0.00004 -0.00007 0.00010 -0.00003 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00040 -0.00032 -0.00005 -0.00005 0.00001 0.00004 -0.00012 0.00007 0.00005 0.00004 0.00003 -0.00006 -0.00010 0.00006 0.00004 0.00002 0.00002 -0.00004 -0.00007 -0.00002 0.00004 -0.00001 0.00006 -0.00001 -0.00010 0.00004 -0.00009 0.00011 -0.00001 0.00004 0.00002 -0.00003 -0.00002 0.00003 -0.00002 0.00002 0.00019 0.00008 -0.00033 -0.00003 0.00047 0.00022 0.00093 0.00099 0.00099 -0.01758 -0.01595 0.00748 0.00739 0.00736 -0.00064 -0.00071 0.00034 0.00032 0.00032 0.00000 0.00006 -0.00019 -0.00032 -0.00021 -0.00079 -0.00021 -0.00080 0.00001 0.00012 0.00001 0.00012 0.00002 0.00008 0.00002 0.00008 0.00034 0.00005 0.00082 0.00054 0.00069 0.00038 0.00005 -0.00026 -0.00026 -0.00003 -0.00039 -0.00015 0.00053 -0.00108 0.00086 -0.00075 0.00018 0.00026 -0.00003 0.00004 -0.00005 -0.00011 -0.00011 -0.00017 -0.00113 -0.00100 0.00029 0.00042 -0.00035 -0.00010 -0.00005 0.00020 0.00008 0.00015 0.00002 0.00008 0.00025 0.00001 0.00011 -0.00013 0.00015 -0.00014 0.00013 -0.00001 0.00021 0.00013 0.00001 0.00002 0.00017 0.00007 0.00011 0.00003 -0.00004 0.00000 0.00003 -0.00010 0.00008 0.00003 -0.00002 -0.00006 -0.00006 0.00000 -0.00018 -0.00005 0.00000 0.00004 0.00013 -0.00001 -0.00015 -0.00002 0.00014 0.00002 0.00010 -0.00006 -0.00001 0.00000 -0.00002 -0.00004 -0.00028 -0.00050 0.00004 -0.00008 -0.00008 0.00001 0.00005 -0.00006 -0.00001 0.00015 -0.00014 -0.00005 0.00001 0.00004 0.00009 -0.00017 0.00009 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00062 0.00054 0.00006 0.00008 -0.00001 -0.00007 0.00015 -0.00010 -0.00006 -0.00002 -0.00004 0.00006 0.00019 -0.00013 -0.00006 -0.00003 -0.00002 0.00005 0.00025 -0.00002 -0.00017 0.00016 -0.00011 -0.00010 0.00015 -0.00001 0.00003 -0.00017 0.00001 0.00000 -0.00008 0.00005 0.00002 -0.00004 0.00005 -0.00001 -0.00017 -0.00015 0.00025 0.00041 0.00224 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-0.00008 -0.00002 0.00000 -0.00016 0.00008 -0.00008 2.70024 2.69679 2.65019 2.79197 2.63372 2.78277 2.67436 2.80334 2.64256 1.88550 2.65397 1.87020 2.76203 2.68690 2.66806 2.69485 2.66364 2.66753 2.66577 2.68461 2.65694 2.06378 2.70173 2.66390 2.06636 2.70306 2.68223 2.07436 2.08333 2.07929 2.08892 2.07907 2.08826 2.08577 2.09131 2.07979 2.08080 1.83383 2.05041 2.07447 2.03794 1.86692 1.91826 1.85409 2.32652 2.10252 1.86083 2.33582 2.08647 1.94146 2.19220 2.14952 1.93454 2.18883 2.15980 2.20853 2.05310 2.02074 2.04938 2.14362 2.09017 2.23783 2.03114 2.01390 2.06309 2.11608 2.10401 2.17079 1.99069 2.11848 2.09323 2.06509 2.12484 2.02581 2.13505 2.12233 2.12072 2.09029 2.07215 1.93753 1.82872 1.92920 1.92894 1.91573 1.92237 1.82287 1.93925 1.94073 1.92367 1.92394 1.91204 1.92506 1.83474 1.91914 1.92500 1.92419 1.93402 0.00363 -3.13965 0.00119 3.13603 0.61798 -2.56888 -1.20791 2.99276 0.92230 0.32844 -2.84204 2.98823 0.91451 -1.22017 -1.00249 2.22447 -1.03207 -3.10698 1.09367 -3.08508 0.04862 -3.13777 0.00573 0.00727 -3.12091 -3.12289 0.03212 -0.00686 3.13637 3.12508 -0.01488 3.11846 -0.01623 -0.01039 3.13810 -0.00532 -3.14030 3.12514 -0.00983 3.12667 -0.01176 -0.00014 -3.13857 -0.00097 -3.09804 3.13875 0.04168 -0.00829 -3.12123 3.12571 0.01277 0.08696 3.13723 -3.09501 -0.04474 3.14009 0.00667 -0.00818 3.14158 0.02061 -3.12287 3.13708 -0.00640 0.00616 3.14112 -3.13857 -0.00361 -0.05230 3.08125 -3.11137 0.02217 3.13678 0.00175 -0.00281 -3.13784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000030 0.007997 0.001858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.419445e-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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 11 12 12 13 14 14 15 17 18 19 19 19 20 20 20 21 21 21 9 10 11 19 13 20 15 21 16 25 17 29 8 9 12 10 14 11 13 15 16 22 17 18 23 16 18 24 26 27 28 30 31 32 33 34 35 1.4289 1.4271 1.4024 1.4774 1.3937 1.4725 1.4152 1.4835 1.3983 0.9977 1.4044 0.9897 1.4616 1.4218 1.4119 1.4261 1.4095 1.4116 1.4107 1.4207 1.406 1.0921 1.4297 1.4097 1.0935 1.4304 1.4193 1.0977 1.1025 1.1003 1.1053 1.1002 1.1051 1.1037 1.1067 1.1006 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 11 13 15 16 17 8 8 9 7 7 10 1 1 7 1 1 8 2 2 9 7 7 16 3 3 10 8 8 18 4 4 11 5 5 12 6 6 13 14 14 17 2 2 2 26 26 27 3 3 3 30 30 31 4 4 4 33 33 34 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 19 20 21 25 29 9 12 12 10 14 14 7 11 11 8 13 13 9 15 15 16 22 22 10 17 17 18 23 23 11 16 16 12 15 15 13 18 18 17 24 24 26 27 28 27 28 28 30 31 32 31 32 32 33 34 35 34 35 35 105.0706 117.4906 118.8682 116.7684 106.9678 109.9106 106.2306 133.2999 120.4666 106.6175 133.8281 119.5499 111.2394 125.6021 123.1584 110.84 125.4147 123.7439 126.5424 117.6321 115.7797 117.4204 122.8215 119.7569 128.2305 116.3631 115.3869 118.2043 121.2424 120.5531 124.3752 114.0599 121.3804 119.9321 118.322 121.7442 116.0649 122.333 121.602 121.5089 119.7652 118.7248 111.0018 104.7801 110.5424 110.5116 109.7667 110.1496 104.4398 111.1088 111.1991 110.2217 110.2337 109.5494 110.3013 105.1215 109.959 110.2949 110.2462 110.8102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 19 19 11 11 11 20 20 13 13 13 21 21 15 15 15 25 25 29 29 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 1 1 7 7 1 1 8 8 2 2 9 9 7 7 22 22 3 3 10 10 8 8 23 23 4 4 11 11 6 6 13 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 9 9 10 10 11 11 19 19 19 13 13 20 20 20 15 15 21 21 21 16 16 17 17 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 7 11 8 13 9 15 26 27 28 10 17 30 31 32 11 16 33 34 35 12 15 13 18 10 14 10 14 1 11 1 11 16 22 16 22 1 13 1 13 18 23 18 23 2 15 2 15 3 17 3 17 4 16 4 16 5 15 5 15 6 18 6 18 17 24 17 24 5 12 5 12 14 24 14 0.2068 -179.8846 0.0726 179.6601 35.2525 -147.3247 -69.2703 171.4244 52.7834 19.0813 -162.6119 170.9646 52.148 -70.1588 -57.4321 127.4609 -59.112 -177.9972 62.6842 -176.7562 2.788 -179.7752 0.3297 0.4211 -178.7792 -178.9385 1.8612 -0.3952 179.6935 179.0641 -0.8472 178.6892 -0.9184 -0.5975 179.7949 -0.3108 -179.9065 179.026 -0.5697 179.1123 -0.7064 -0.0068 -179.8255 -0.0509 -177.5153 179.8474 2.383 -0.4783 -178.7991 179.058 0.7373 4.9724 179.7381 -177.3269 -2.5612 179.9096 0.3813 -0.4703 180.0015 1.2091 -178.8949 179.737 -0.367 0.3568 179.9679 -179.8232 -0.2121 -2.9943 176.5413 -178.2642 1.2714 179.7239 0.1089 -0.1656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:20,21,19,14,18,12,8,7,17,16,10,9,13,15,11,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s2s9;s7;s3s10;s8;s4s11;s5s12s15;s6s13;s14s17;s2;s3;s4;s12;s14;s18;s5;s19;s19;s19;s6;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.051319 0.000000 3.014398 5.828976 0.000000 4.972624 2.828362 7.986533 0.000000 5.528107 4.777037 8.316913 2.666383 0.000000 4.833819 7.883080 2.660277 9.510387 9.114064 0.000000 2.358911 3.777250 4.764019 4.173885 3.617193 5.564041 0.000000 2.348498 4.769546 3.772021 5.598495 4.965935 4.150994 1.453888 0.000000 1.424115 2.482515 4.370940 3.698757 4.115174 5.839693 1.425255 2.295268 0.000000 1.399392 4.378996 2.473106 5.920277 5.892042 3.612743 2.299818 1.428423 2.230460 0.000000 2.506405 1.367955 5.513095 2.483816 3.703047 7.201521 2.485777 3.647135 1.400820 3.591168 0.000000 3.664825 4.264839 6.148343 3.672770 2.364597 6.754661 1.390691 2.615305 2.446217 3.678234 2.900200 0.000000 2.482970 5.528550 1.378152 7.290480 7.259867 2.356043 3.645657 2.479524 3.592545 1.398495 4.905982 4.991279 0.000000 3.648233 6.157825 4.250197 6.776414 5.709222 3.696905 2.623089 1.393497 3.677852 2.443178 4.999604 3.385606 2.877374 0.000000 3.738574 2.366724 6.739292 1.386321 2.410636 8.148532 2.798666 4.215957 2.384396 4.577011 1.412538 2.477068 5.961987 5.412968 0.000000 4.164311 3.680447 6.986127 2.353890 1.365016 7.941175 2.379367 3.803873 2.750166 4.592787 2.462419 1.401808 5.978767 4.744327 1.420531 0.000000 3.717081 6.752172 2.398862 8.205394 7.747737 1.366584 4.205153 2.784910 4.572657 2.385541 5.959068 5.388845 1.418399 2.436395 6.833376 6.579555 0.000000 4.170333 7.019743 3.706721 7.992134 7.089153 2.430499 3.823263 2.401213 4.614092 2.779946 6.003775 4.746155 2.477212 1.395385 6.611910 6.073309 1.409977 0.000000 2.697038 1.455461 4.933927 4.282738 6.070956 7.276695 4.292718 4.896505 2.867705 4.090587 2.396998 5.137690 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0.34457 0.76934 0.92631 0.90587 0.01167 0.07978 0.24679 1.17437 0.81388 0.77093 0.31615 0.87213 0.86411 0.82705 -0.04699 -0.00734 0.20144 1.17436 0.81391 0.77189 0.32744 0.77531 0.95390 0.83318 -0.00467 -0.01195 0.20482 1.17427 0.81411 0.74205 0.53044 0.93074 0.90089 0.82469 0.12549 0.06605 0.28250 1.17434 0.81419 0.75366 0.68622 0.84471 0.81741 0.98314 0.11707 0.12924 0.19638 1.17433 0.81425 0.74993 0.69015 0.95627 0.85331 0.84016 0.17243 0.14960 0.13242 1.17434 0.81426 0.75030 0.68595 0.92876 0.87936 0.83926 0.18006 0.14586 0.12963 0.51336 0.21747 0.51704 0.23752 0.51746 0.25811 0.46395 0.16101 0.51459 0.24268 0.51636 0.25320 0.51636 0.24971 0.48208 0.15994 0.51578 0.24885 0.51711 0.23909 0.51767 0.25835 0.51870 0.26423 0.51699 0.25424 0.50982 0.21958 0.0078 -1.1026 -0.1935 1.1195 -107.6781 -109.5577 -123.5801 17.9156 9.7656 -3.1058 5.9272 4.0476 -9.9748 17.9156 9.7656 -3.1058 -8.4875 -25.0098 -25.2980 41.4436 63.0996 -31.4927 4.3294 -5.4125 -1.2650 -17.1142 -5449.1751 -1969.1739 -216.4809 458.3872 40.1639 134.3516 39.4409 -91.1668 62.8926 -1336.3604 -1125.2020 -406.6839 3.0435 -10.8374 -6.8608 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 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:20,21,19,14,18,12,8,7,17,16,10,9,13,15,11,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s2s9;s7;s3s10;s8;s4s11;s5s12s15;s6s13;s14s17;s2;s3;s4;s12;s14;s18;s5;s19;s19;s19;s6;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.078615 0.000000 3.100854 5.938003 0.000000 5.018693 2.872974 8.119290 0.000000 5.596288 4.842356 8.466527 2.672275 0.000000 4.920455 7.995914 2.665835 9.643440 9.269153 0.000000 2.352741 3.809812 4.830403 4.216143 3.696042 5.644044 0.000000 2.349121 4.810036 3.820540 5.650628 5.050862 4.221914 1.461611 0.000000 1.428892 2.513272 4.460450 3.738398 4.178137 5.932802 1.421847 2.306444 0.000000 1.427097 4.439322 2.522987 5.996012 5.988880 3.669100 2.315643 1.426082 2.266880 0.000000 2.526405 1.402366 5.620999 2.508273 3.741639 7.307348 2.491942 3.668154 1.411587 3.640432 0.000000 3.680573 4.309996 6.233957 3.705496 2.427814 6.846402 1.411865 2.638213 2.459820 3.712631 2.910055 0.000000 2.521865 5.593031 1.393653 7.377327 7.371289 2.404364 3.678041 2.501730 3.638929 1.410669 4.965416 5.041204 0.000000 3.669320 6.213266 4.294457 6.833496 5.792424 3.762545 2.641276 1.409512 3.702872 2.450123 5.031756 3.406153 2.905339 0.000000 3.760712 2.415143 6.846336 1.415212 2.428828 8.251439 2.809013 4.237059 2.398995 4.624434 1.420659 2.477714 6.020983 5.438589 0.000000 4.198081 3.741442 7.096026 2.387336 1.398343 8.047902 2.408021 3.836394 2.780404 4.646740 2.486068 1.406011 6.045509 4.773110 1.430378 0.000000 3.761792 6.826468 2.399173 8.297269 7.864919 1.404391 4.246605 2.817834 4.625158 2.400734 6.023343 5.442963 1.429735 2.468432 6.895212 6.647176 0.000000 4.195259 7.078745 3.719728 8.061057 7.185944 2.473672 3.848374 2.419113 4.646146 2.779073 6.045488 4.779673 2.487053 1.409690 6.649582 6.115977 1.419343 0.000000 2.963425 1.477435 5.308086 4.211184 6.075404 7.609753 4.410163 5.077448 3.021751 4.356777 2.462161 5.206761 5.254513 6.459826 3.688396 4.890294 6.594859 7.094055 0.000000 2.896286 5.188582 1.472547 7.683127 8.472061 4.100479 5.074766 4.426766 4.312396 3.009280 5.197143 6.468071 2.468252 5.237344 6.546303 7.076069 3.736540 4.938490 4.428561 0.000000 5.546452 2.978052 8.575063 1.483452 3.824404 10.305997 5.140595 6.503669 4.445532 6.661906 3.127777 4.798044 7.981685 7.748631 2.468709 3.560146 9.009246 8.903808 4.366371 7.925163 0.000000 4.556657 5.400898 6.805427 4.553212 2.658909 7.016302 2.203986 3.009792 3.466682 4.308871 4.001795 1.092105 5.511016 3.321671 3.460974 2.166512 5.642970 4.729838 6.278520 7.217749 5.674197 0.000000 4.535591 6.772763 5.387130 6.951869 5.498633 4.649974 2.991226 2.186590 4.282890 3.451802 5.482525 3.294956 3.998758 1.093470 5.618917 4.699930 3.458260 2.179463 7.179349 6.313175 7.951024 2.862776 0.000000 5.292690 8.152864 4.570924 8.998140 7.903105 2.707313 4.788428 3.418597 5.694842 3.876501 7.080705 5.558260 3.467399 2.174538 7.596388 6.939834 2.171883 1.097706 8.184479 5.877238 9.877694 5.326974 2.510522 0.000000 5.975106 4.673157 8.970042 2.074088 0.997739 9.986970 4.347902 5.771343 4.549043 6.562293 3.805511 3.230250 7.968002 6.635535 2.388264 1.940406 8.585385 8.007604 5.970652 8.830720 3.161252 3.617521 6.421504 8.777696 0.000000 2.402776 2.136805 4.367795 4.962216 6.573450 6.788977 4.329175 4.716643 2.943057 3.757500 2.837338 5.353717 4.469706 6.060068 4.220696 5.282790 5.867508 6.523767 1.102515 3.374380 5.071772 6.393735 6.892294 7.617352 6.594490 0.000000 4.009840 2.054986 6.137319 4.617709 6.790219 8.556058 5.465551 6.166884 4.072409 5.409851 3.329156 6.179250 6.231205 7.552549 4.394191 5.709659 7.604369 8.163733 1.100324 5.098281 4.507334 7.262238 8.271402 9.256327 6.548530 1.810084 0.000000 3.095776 2.133236 5.339712 4.390706 6.048816 7.500752 4.356745 4.981113 3.117275 4.337413 2.715636 5.128963 5.221268 6.300549 3.826483 4.887059 6.484537 6.932575 1.105346 4.674048 4.854456 6.148710 6.990950 7.993772 5.989342 1.805993 1.808432 0.000000 5.708094 8.783369 3.650875 10.246186 9.639292 0.989659 6.126179 4.667389 6.596560 4.372830 7.997053 7.214390 3.243549 3.917981 8.838122 8.493736 1.974433 2.514953 8.471684 5.084390 10.969786 7.239190 4.632769 2.321586 10.417650 7.690799 9.446894 8.326998 0.000000 3.982588 6.068592 2.046168 8.673756 9.559220 4.453828 6.173317 5.477678 5.394395 4.066183 6.212566 7.568046 3.323893 6.189946 7.585420 8.163156 4.412844 5.727428 5.178661 1.100195 8.838895 8.308895 7.277585 6.577463 9.895175 4.111026 5.696494 5.435912 5.430086 0.000000 2.769384 4.883529 2.135793 7.304005 8.103708 4.486663 4.844002 4.319411 4.061447 3.004798 4.882728 6.181652 2.734399 5.198268 6.187042 6.731078 3.982783 5.040925 4.375151 1.105054 7.408859 6.949071 6.227416 6.000417 8.446117 3.304252 5.029814 4.841575 5.424881 1.808880 0.000000 2.525929 4.462518 2.135895 7.056353 8.048787 4.768194 4.833821 4.418053 3.884979 3.024871 4.606040 6.188905 2.858403 5.406162 5.998271 6.655738 4.231337 5.308364 3.516183 1.103727 7.340882 7.025042 6.447407 6.310171 8.329509 2.517104 4.176425 3.664977 5.740335 1.807923 1.804331 0.000000 5.666504 3.490219 8.621529 2.136484 3.803306 10.232683 5.126492 6.445179 4.571146 6.674156 3.439299 4.735301 7.977554 7.621761 2.757065 3.592689 8.938203 8.780113 4.937014 8.003145 1.106677 5.534587 7.781339 9.719039 3.265612 5.458073 5.158459 5.533777 10.861918 8.925607 7.360725 7.557620 0.000000 6.584063 3.880921 9.622188 2.064874 4.287814 11.364703 6.114294 7.511456 5.466137 7.707797 4.120336 5.645734 9.036695 8.732567 3.347673 4.314395 10.059290 9.921425 5.164687 8.951410 1.100575 6.449951 8.877343 10.881253 3.442760 5.968403 5.156123 5.579647 12.022082 9.845098 8.461367 8.318893 1.811332 0.000000 5.146918 2.291209 8.068218 2.127965 4.639077 10.013953 5.225374 6.479438 4.264418 6.399359 2.910282 5.175485 7.637498 7.810028 2.775074 4.094358 8.783112 8.851485 3.552705 7.274415 1.101116 6.156804 8.158067 9.877687 4.076271 4.264455 3.541155 4.180454 10.749031 8.119413 6.780274 6.643830 1.811238 1.812404 0.000000 0.5990371 0.1879018 0.1456814 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10346 LenP2D= 33312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.72D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1029.72245256434 -1029.75293152172 -0.030478957388 -1029.93016353175 -0.177232010025 -1029.95410930686 -0.023945775112 -1029.99204706546 -0.037937758596 -1029.99477831738 -0.002731251928 -1029.99486729487 -0.000088977490 -1029.99489063556 -0.000023340688 -1029.99489297381 -0.000002338250 -1029.99500693028 -0.000113956469 -1029.99500730271 -0.000000372425 -1029.99500726561 0.000000037098 -1029.99500736531 -0.000000099706 -1029.99500737255 -0.000000007232 -1029.99500737284 -0.000000000291 -1029.99500737289 -0.000000000056 -1029.99500737290 -0.000000000005 -1029.99500737 17 1.026311706702e+03 -5.788478082574e+03 2.043030420073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.05136106e-03 -4.33813218e-01 -7.61400803e-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 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001626692 -0.000112646 -0.001538647 -0.007435991 -0.008521735 0.002659695 0.004982856 -0.000027561 -0.005353635 -0.005382397 0.002950936 0.006322730 -0.031743017 0.012846791 -0.000277244 0.031175292 -0.003178026 -0.000413794 0.007697603 -0.012625963 0.000501662 -0.006843585 -0.013167257 0.001829041 -0.004220455 0.004534520 -0.001243638 0.008278745 0.011515965 0.001549354 -0.000758120 0.014674240 -0.001859949 -0.002751063 0.002970102 -0.000476456 -0.001211895 0.010791754 -0.005245493 -0.003755795 0.011124655 -0.000956665 0.014219901 0.014092730 0.003238845 0.012310235 -0.003667340 0.001276697 -0.011781614 0.003130115 -0.001363754 0.000541022 0.000171756 0.000376394 -0.008978255 -0.011257598 0.000140604 0.005444164 -0.011596365 -0.006848953 -0.012767745 -0.007263009 0.006515267 -0.000922627 0.004180999 -0.000280714 -0.000220407 0.003118536 -0.000222353 0.005550687 0.004869592 0.000009727 0.011740362 0.002179322 0.000874229 0.003622233 -0.003072240 -0.002098015 0.004734204 -0.006804405 0.000119750 0.004232411 -0.003244173 0.002657996 -0.002712467 -0.003194389 0.000460267 -0.002509949 -0.006524896 0.006110618 -0.005449334 -0.003570352 0.002940260 0.000341102 0.000534528 0.008779027 -0.000298181 0.001622054 -0.009571312 -0.005775269 -0.004775002 -0.006108702 -0.000979342 -0.002705640 -0.002502841 0.031743017 0.007451346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1030.00704758913 -1030.00804757184 -0.000999982713 -1030.00804984206 -0.000002270219 -1030.00804956595 0.000000276117 -1030.00805569914 -0.000006133197 -1030.00811029355 -0.000054594409 -1030.00811062907 -0.000000335516 -1030.00811049038 0.000000138682 -1030.00811068784 -0.000000197455 -1030.00811069061 -0.000000002767 -1030.00811069099 -0.000000000380 -1030.00811069100 -0.000000000014 -1030.00811069098 0.000000000017 -1030.00811069 13 1.025336940459e+03 -5.743935939124e+03 2.021377592907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827419 -18.800716 -18.797684 -18.793689 -18.792756 -18.782344 -9.978800 -9.973998 -9.972806 -9.969446 -9.967106 -9.965271 -9.964889 -9.952322 -9.946584 -9.945531 -9.923627 -9.919872 -9.914111 -9.912731 -9.905873 -1.012349 -0.982877 -0.979006 -0.969794 -0.961384 -0.948793 -0.790123 -0.780732 -0.718800 -0.696457 -0.682242 -0.677128 -0.651113 -0.633168 -0.621866 -0.579621 -0.574227 -0.555244 -0.531274 -0.507909 -0.497702 -0.474576 -0.464143 -0.460843 -0.453737 -0.435909 -0.426888 -0.424612 -0.415971 -0.406973 -0.404563 -0.397534 -0.393256 -0.391429 -0.382356 -0.373764 -0.358714 -0.356873 -0.348278 -0.341315 -0.328417 -0.316715 -0.309923 -0.308614 -0.303575 -0.293958 -0.292133 -0.276951 -0.271013 -0.257878 -0.255488 -0.217938 -0.197110 -0.185658 -0.171967 -0.057658 -0.031085 -0.020262 -0.001197 0.005307 0.016644 0.039922 0.046185 0.055010 0.081282 0.087099 0.095050 0.101366 0.113178 0.114425 0.122839 0.130386 0.135172 0.141901 0.148569 0.156891 0.160903 0.166744 0.168411 0.169325 0.178809 0.182517 0.191363 0.197470 0.202132 0.208257 0.213447 0.223790 0.229754 0.231344 0.239204 0.248210 0.258183 0.264259 0.267655 0.273718 0.279504 0.288185 0.292256 0.299649 0.300663 0.303013 0.311878 0.326608 0.333401 0.335417 0.341182 0.343364 0.350335 0.363162 0.370769 0.375597 0.385400 0.390428 0.394289 0.401141 0.404553 0.409721 0.416569 0.427783 0.435161 0.442804 0.448933 0.453919 0.483101 0.487841 0.496527 0.505721 0.520049 0.523506 0.544828 0.554871 0.574120 0.582181 0.589588 0.597970 0.615416 0.637302 0.645454 0.668639 0.690355 0.694738 0.702090 0.714242 0.717803 0.725065 0.756285 0.764743 0.779474 0.800626 0.813219 0.842438 0.848029 0.858981 0.867231 0.876920 0.879808 0.887758 0.907457 0.919619 0.924350 0.940077 0.947676 0.974768 0.989539 1.002822 1.027545 1.030701 1.045584 1.048023 1.064680 1.068645 1.092769 1.097379 1.105252 1.109108 1.122149 1.145393 1.155384 1.168483 1.177444 1.184244 1.198450 1.206127 1.236292 1.263878 1.304950 1.339133 1.347935 1.412818 1.690750 1.741768 1.753473 1.770635 1.789894 1.841964 22.225364 22.437035 22.510224 22.518077 22.520688 22.555486 22.563957 22.576475 22.607778 22.638523 22.684838 22.714745 22.723479 22.773323 22.824453 41.508600 41.530246 41.539139 41.550880 41.563102 41.573566 29.116010 29.116930 29.117874 29.116822 29.116487 29.116822 15.955148 15.955075 15.956144 15.952968 15.955540 15.952595 15.955086 15.958357 15.958227 15.958484 15.952028 15.951774 15.954798 15.955004 15.953795 2.449585 2.431001 2.514732 2.563304 2.634171 2.693407 1.678024 1.641517 1.765755 1.760168 1.801668 1.792941 1.656735 1.677618 1.733909 1.699557 1.680723 1.765746 1.692525 1.780555 1.739267 1.501762 1.808978 1.743369 1.729869 1.766801 1.330662 1.327167 1.221327 1.391588 1.525011 1.332527 1.264278 1.329486 1.346098 1.541696 1.314725 1.659925 1.525187 1.588269 2.138792 1.780683 2.090605 2.058353 2.113763 1.651379 1.834108 2.093430 2.169269 1.767516 2.170799 1.715491 1.930028 1.807272 1.919383 1.679618 1.695144 1.913456 2.134613 1.845345 1.949339 1.785535 1.763546 1.741202 1.984886 1.790009 1.717997 1.532570 1.932659 1.565783 1.419042 1.744880 1.812120 1.651822 1.917263 1.813860 1.472972 1.671306 1.387340 1.577463 1.488804 1.313908 1.766798 2.206423 2.282820 1.398657 1.466923 1.750351 1.226504 1.723614 1.160552 1.865895 1.689047 1.298614 1.469911 1.730545 1.467813 1.395233 1.909649 1.653903 1.638906 1.828726 1.747130 2.205115 1.629527 1.510975 1.850010 1.766239 2.163394 1.577867 2.052457 1.940687 2.288672 2.213225 1.948360 1.800658 2.457448 2.051685 2.345306 2.030048 1.802729 1.909012 1.793811 1.735125 2.065709 2.160966 1.666181 1.819723 2.078621 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.313467 -0.295892 -0.240381 -0.323243 -0.428478 -0.401365 0.334797 0.246564 0.064456 0.085686 0.163786 -0.599818 0.076311 -0.407730 0.005224 0.197804 0.167389 -0.365429 -0.513807 -0.511454 -0.516137 0.264306 0.243782 0.217895 0.374766 0.246167 0.234093 0.227972 0.354487 0.238607 0.226062 0.227669 0.218283 0.230252 0.270842 0.00000 -1.36735090e-01 -6.74107432e-01 -2.92499055e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3475 -1.7134 -0.7435 1.8998 -112.1399 -107.3403 -123.3437 19.2501 2.3783 -1.0602 2.1348 6.9343 -9.0691 19.2501 2.3783 -1.0602 -38.2710 -40.2265 -36.9202 50.6175 50.5344 -51.3100 -11.3795 -10.9548 -2.1866 4.5433 -5710.5679 -2006.1403 -248.4425 516.6930 -5.8357 81.4706 48.6386 -140.5272 79.5122 -1336.6167 -1157.6575 -418.4981 80.2443 -75.0646 0.1844 0 -1030.0081107 6.083E-9 2.461E-5 1.587141,5.1555007,-6.7426417,14.3120077,1.768196,-0.7882268 C01 [X(C15H14O6)] -0.1367351 -0.6741074 -0.2924991 @ 0.000075835 -0.000011908 -0.000003652 -0.000050010 -0.000023988 0.000038546 0.000012881 -0.000047987 -0.000017398 0.000001631 0.000019323 -0.000005224 0.000000519 0.000029660 -0.000004512 0.000022211 0.000000568 -0.000010576 0.000010416 -0.000004456 0.000012414 -0.000037836 -0.000028967 0.000006940 -0.000001115 0.000014569 -0.000016782 -0.000000233 0.000014903 0.000022985 -0.000015229 0.000053586 -0.000036163 -0.000020707 -0.000003055 0.000007343 0.000026308 0.000073506 0.000022432 0.000039352 -0.000012935 -0.000022793 0.000017796 -0.000048271 0.000000211 0.000039137 0.000006660 0.000015974 -0.000047293 -0.000037453 -0.000003119 -0.000005367 0.000029433 -0.000009284 0.000038566 -0.000066066 -0.000081775 -0.000037905 0.000014830 0.000007011 -0.000005016 -0.000012455 0.000005324 0.000007331 -0.000000708 -0.000003277 0.000006123 -0.000001371 0.000004283 0.000000846 0.000000766 0.000002809 -0.000013623 -0.000011802 -0.000003649 -0.000029851 0.000022404 0.000045863 -0.000003683 0.000006114 0.000012451 -0.000003216 0.000008337 0.000022685 0.000006638 0.000007434 0.000003891 -0.000017518 -0.000006483 -0.000002009 0.000012032 -0.000016467 -0.000022723 -0.000026877 0.000012279 0.000005124 -0.000001384 0.000011588 0.000005657 0.000000816 0.000001220 -0.000001016 -0.000001571 0.000007190 0.000002007 276.15689999999984 AuxInfo=1/0/N:20,21,19,14,18,12,8,7,17,16,10,9,13,15,11,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s2s9;s7;s3s10;s8;s4s11;s5s12s15;s6s13;s14s17;s2;s3;s4;s12;s14;s18;s5;s19;s19;s19;s6;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000185311 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.15689999999984 0 1 AuxInfo=1/0/N:20,21,19,14,18,12,8,7,17,16,10,9,13,15,11,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s2s9;s7;s3s10;s8;s4s11;s5s12s15;s6s13;s14s17;s2;s3;s4;s12;s14;s18;s5;s19;s19;s19;s6;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9723.inp" -scrdir="/scratch/" chk=000185311-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 000185311 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 16 16 16 16 16 16 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000112 0.000033 0.130379 0.029214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.448499e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1667.2133491272 238 560 238 76 76 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 35 35 35 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 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:20,21,19,14,18,12,8,7,17,16,10,9,13,15,11,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s2s9;s7;s3s10;s8;s4s11;s5s12s15;s6s13;s14s17;s2;s3;s4;s12;s14;s18;s5;s19;s19;s19;s6;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.078615 0.000000 3.100853 5.938002 0.000000 5.018692 2.872973 8.119289 0.000000 5.596287 4.842356 8.466527 2.672275 0.000000 4.920455 7.995913 2.665835 9.643439 9.269153 0.000000 2.352741 3.809812 4.830402 4.216143 3.696042 5.644043 0.000000 2.349121 4.810036 3.820541 5.650628 5.050862 4.221914 1.461611 0.000000 1.428892 2.513272 4.460449 3.738398 4.178137 5.932801 1.421847 2.306444 0.000000 1.427096 4.439322 2.522987 5.996012 5.988880 3.669100 2.315643 1.426082 2.266879 0.000000 2.526405 1.402366 5.620999 2.508272 3.741639 7.307348 2.491941 3.668154 1.411587 3.640432 0.000000 3.680573 4.309995 6.233957 3.705496 2.427814 6.846402 1.411865 2.638213 2.459820 3.712631 2.910055 0.000000 2.521865 5.593030 1.393653 7.377326 7.371289 2.404364 3.678041 2.501731 3.638928 1.410669 4.965416 5.041204 0.000000 3.669320 6.213266 4.294457 6.833496 5.792424 3.762545 2.641276 1.409512 3.702873 2.450123 5.031756 3.406153 2.905340 0.000000 3.760712 2.415143 6.846335 1.415212 2.428827 8.251438 2.809012 4.237059 2.398995 4.624433 1.420659 2.477714 6.020983 5.438589 0.000000 4.198081 3.741442 7.096027 2.387336 1.398343 8.047902 2.408022 3.836394 2.780404 4.646740 2.486067 1.406011 6.045509 4.773111 1.430377 0.000000 3.761792 6.826468 2.399174 8.297269 7.864918 1.404392 4.246604 2.817834 4.625157 2.400734 6.023343 5.442963 1.429736 2.468431 6.895211 6.647176 0.000000 4.195258 7.078744 3.719728 8.061057 7.185943 2.473672 3.848374 2.419112 4.646146 2.779073 6.045488 4.779673 2.487053 1.409690 6.649582 6.115977 1.419342 0.000000 2.963425 1.477434 5.308085 4.211183 6.075403 7.609753 4.410162 5.077448 3.021751 4.356777 2.462161 5.206761 5.254513 6.459826 3.688396 4.890294 6.594859 7.094054 0.000000 2.896286 5.188581 1.472546 7.683126 8.472060 4.100478 5.074765 4.426766 4.312395 3.009280 5.197143 6.468071 2.468252 5.237344 6.546303 7.076069 3.736540 4.938490 4.428561 0.000000 5.546453 2.978052 8.575063 1.483452 3.824404 10.305997 5.140595 6.503669 4.445532 6.661906 3.127777 4.798044 7.981685 7.748632 2.468710 3.560146 9.009246 8.903808 4.366371 7.925163 0.000000 4.556657 5.400898 6.805426 4.553212 2.658909 7.016302 2.203986 3.009791 3.466682 4.308870 4.001795 1.092105 5.511016 3.321670 3.460974 2.166513 5.642969 4.729837 6.278519 7.217748 5.674197 0.000000 4.535591 6.772763 5.387130 6.951869 5.498632 4.649975 2.991226 2.186589 4.282891 3.451802 5.482525 3.294956 3.998759 1.093470 5.618917 4.699930 3.458260 2.179463 7.179349 6.313175 7.951024 2.862776 0.000000 5.292690 8.152863 4.570924 8.998139 7.903105 2.707314 4.788428 3.418597 5.694842 3.876501 7.080705 5.558259 3.467400 2.174538 7.596387 6.939834 2.171883 1.097707 8.184479 5.877238 9.877694 5.326973 2.510522 0.000000 5.975107 4.673157 8.970042 2.074088 0.997740 9.986970 4.347902 5.771343 4.549044 6.562293 3.805511 3.230250 7.968002 6.635535 2.388264 1.940405 8.585385 8.007604 5.970652 8.830720 3.161251 3.617522 6.421504 8.777696 0.000000 2.402776 2.136805 4.367795 4.962215 6.573449 6.788977 4.329175 4.716644 2.943057 3.757500 2.837338 5.353716 4.469706 6.060068 4.220695 5.282790 5.867508 6.523767 1.102515 3.374380 5.071772 6.393734 6.892294 7.617352 6.594489 0.000000 4.009839 2.054986 6.137318 4.617708 6.790218 8.556057 5.465551 6.166884 4.072409 5.409850 3.329157 6.179250 6.231204 7.552549 4.394191 5.709659 7.604368 8.163733 1.100324 5.098281 4.507334 7.262238 8.271401 9.256327 6.548530 1.810083 0.000000 3.095776 2.133236 5.339712 4.390705 6.048815 7.500751 4.356745 4.981114 3.117275 4.337413 2.715636 5.128962 5.221267 6.300549 3.826483 4.887059 6.484537 6.932575 1.105345 4.674048 4.854456 6.148711 6.990950 7.993773 5.989342 1.805993 1.808431 0.000000 5.708094 8.783368 3.650876 10.246185 9.639291 0.989659 6.126178 4.667388 6.596560 4.372830 7.997053 7.214389 3.243549 3.917980 8.838121 8.493736 1.974433 2.514953 8.471684 5.084389 10.969786 7.239189 4.632769 2.321586 10.417650 7.690799 9.446893 8.326998 0.000000 3.982588 6.068592 2.046167 8.673756 9.559220 4.453828 6.173317 5.477678 5.394394 4.066183 6.212566 7.568046 3.323893 6.189946 7.585420 8.163156 4.412844 5.727427 5.178661 1.100195 8.838896 8.308895 7.277586 6.577463 9.895175 4.111027 5.696494 5.435912 5.430086 0.000000 2.769384 4.883529 2.135792 7.304005 8.103707 4.486662 4.844002 4.319411 4.061446 3.004798 4.882728 6.181652 2.734399 5.198268 6.187042 6.731078 3.982783 5.040925 4.375151 1.105053 7.408860 6.949071 6.227416 6.000417 8.446117 3.304252 5.029814 4.841574 5.424881 1.808879 0.000000 2.525929 4.462519 2.135894 7.056353 8.048787 4.768194 4.833821 4.418053 3.884979 3.024871 4.606040 6.188905 2.858402 5.406162 5.998271 6.655739 4.231337 5.308364 3.516184 1.103726 7.340883 7.025042 6.447407 6.310171 8.329509 2.517104 4.176425 3.664977 5.740334 1.807922 1.804331 0.000000 5.666503 3.490219 8.621528 2.136484 3.803305 10.232682 5.126492 6.445178 4.571146 6.674155 3.439299 4.735301 7.977553 7.621761 2.757065 3.592688 8.938203 8.780113 4.937013 8.003144 1.106677 5.534587 7.781339 9.719039 3.265612 5.458072 5.158458 5.533776 10.861917 8.925606 7.360725 7.557619 0.000000 6.584063 3.880922 9.622188 2.064874 4.287814 11.364703 6.114294 7.511456 5.466137 7.707797 4.120337 5.645734 9.036695 8.732568 3.347674 4.314395 10.059290 9.921425 5.164687 8.951410 1.100575 6.449951 8.877343 10.881253 3.442760 5.968403 5.156124 5.579647 12.022082 9.845098 8.461367 8.318894 1.811332 0.000000 5.146919 2.291209 8.068218 2.127966 4.639077 10.013953 5.225375 6.479439 4.264419 6.399359 2.910282 5.175485 7.637498 7.810029 2.775075 4.094359 8.783113 8.851486 3.552705 7.274415 1.101117 6.156805 8.158067 9.877688 4.076271 4.264455 3.541155 4.180454 10.749031 8.119414 6.780275 6.643830 1.811237 1.812404 0.000000 C15H14O6 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 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:20,21,19,14,18,12,8,7,17,16,10,9,13,15,11,6,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s1s8;s2s9;s7;s3s10;s8;s4s11;s5s12s15;s6s13;s14s17;s2;s3;s4;s12;s14;s18;s5;s19;s19;s19;s6;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5990372 0.1879018 0.1456814 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= 11935 NPrTT= 61908 LenC2= 10346 LenP2D= 33312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.72D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1029.74947524653 -1029.76732679041 -0.017851543875 -1029.95097047287 -0.183643682463 -1029.97345168446 -0.022481211589 -1030.00477305510 -0.031321370643 -1030.00792446340 -0.003151408297 -1030.00803201905 -0.000107555646 -1030.00804982851 -0.000017809461 -1030.00805310959 -0.000003281085 -1030.00812208424 -0.000068974646 -1030.00812209133 -0.000000007099 -1030.00812232716 -0.000000235826 -1030.00812242831 -0.000000101152 -1030.00812244288 -0.000000014563 -1030.00812244347 -0.000000000591 -1030.00812244346 0.000000000006 -1030.00812244348 -0.000000000023 -1030.00812244 17 1.025336825041e+03 -5.743935556635e+03 2.021377260024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295782. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 7.91D+02 1.71D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.91D+02 1.83D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.19D+00 7.80D-02. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 5.93D-04 1.57D-03. 84 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 7.33D-08 2.04D-05. 15 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 8.82D-12 2.42D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 4.15D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 521 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.810 -7.132 212.394 -1.821 0.619 88.737 571.472 0.139 445.008 0.487 2.994 137.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2987.700S 2017-10-10T21:26:17.000+02:00 -18.82742 -18.80071 -18.79768 -18.79369 -18.79276 -18.78235 -9.97882 -9.97401 -9.97281 -9.96945 -9.96711 -9.96528 -9.96490 -9.95232 -9.94658 -9.94553 -9.92363 -9.91987 -9.91412 -9.91273 -9.90588 -1.01235 -0.98288 -0.97901 -0.96980 -0.96139 -0.94880 -0.79013 -0.78073 -0.71880 -0.69646 -0.68224 -0.67713 -0.65111 -0.63317 -0.62187 -0.57962 -0.57423 -0.55525 -0.53128 -0.50791 -0.49770 -0.47458 -0.46415 -0.46085 -0.45374 -0.43591 -0.42689 -0.42461 -0.41597 -0.40697 -0.40456 -0.39754 -0.39326 -0.39143 -0.38236 -0.37377 -0.35872 -0.35688 -0.34828 -0.34132 -0.32842 -0.31672 -0.30992 -0.30862 -0.30358 -0.29396 -0.29214 -0.27695 -0.27101 -0.25788 -0.25549 -0.21794 -0.19711 -0.18566 -0.17197 -0.05766 -0.03109 -0.02027 -0.00120 0.00530 0.01665 0.03992 0.04618 0.05501 0.08128 0.08709 0.09504 0.10136 0.11318 0.11442 0.12284 0.13038 0.13516 0.14189 0.14856 0.15688 0.16090 0.16674 0.16841 0.16932 0.17881 0.18252 0.19136 0.19746 0.20212 0.20825 0.21345 0.22378 0.22975 0.23134 0.23920 0.24819 0.25818 0.26423 0.26763 0.27370 0.27948 0.28817 0.29225 0.29964 0.30064 0.30301 0.31190 0.32660 0.33338 0.33540 0.34115 0.34337 0.35032 0.36312 0.37078 0.37560 0.38539 0.39044 0.39427 0.40111 0.40455 0.40968 0.41657 0.42777 0.43515 0.44280 0.44894 0.45389 0.48310 0.48782 0.49650 0.50572 0.52004 0.52350 0.54484 0.55487 0.57413 0.58217 0.58958 0.59798 0.61541 0.63730 0.64546 0.66864 0.69035 0.69474 0.70209 0.71424 0.71782 0.72507 0.75629 0.76472 0.77948 0.80063 0.81321 0.84244 0.84805 0.85899 0.86723 0.87691 0.87980 0.88776 0.90744 0.91962 0.92435 0.94007 0.94767 0.97476 0.98952 1.00281 1.02752 1.03068 1.04557 1.04800 1.06467 1.06863 1.09276 1.09736 1.10525 1.10908 1.12213 1.14539 1.15537 1.16847 1.17740 1.18423 1.19844 1.20609 1.23627 1.26385 1.30494 1.33912 1.34791 1.41280 1.69074 1.74177 1.75347 1.77064 1.78990 1.84196 22.22536 22.43703 22.51023 22.51808 22.52069 22.55548 22.56395 22.57647 22.60777 22.63852 22.68483 22.71474 22.72347 22.77332 22.82445 41.50860 41.53024 41.53914 41.55088 41.56310 41.57356 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 27 28 29 30 31 32 33 34 35 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.313444 -0.295831 -0.240364 -0.323312 -0.428463 -0.401362 0.334765 0.246512 0.064681 0.085587 0.163400 -0.599843 0.076369 -0.407750 0.005662 0.197655 0.167417 -0.365426 -0.513815 -0.511493 -0.516108 0.264322 0.243790 0.217888 0.374747 0.246157 0.234090 0.227975 0.354485 0.238612 0.226079 0.227685 0.218262 0.230245 0.270826 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O C C C C C C C C C C C C C C C -0.313444 -0.295831 -0.240364 -0.323312 -0.053716 -0.046878 0.334765 0.246512 0.064681 0.085587 0.163400 -0.335521 0.076369 -0.163960 0.005662 0.197655 0.167417 -0.147538 0.194407 0.180883 0.203226 0.00000 -1.45518999e-01 6.48299410e-01 3.42155309e-01 3.08810191e+02 -7.13231486e+00 2.12394111e+02 -1.82070579e+00 6.19219817e-01 8.87372318e+01 -8.0290 -4.5470 -0.0003 0.0004 0.0005 2.9066 11.9944 30.3156 53.4650 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 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|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 11.5774 30.1661 53.4451 69.2630 92.2873 100.8779 122.7757 133.9859 163.8757 172.8943 186.6590 191.2206 209.0136 211.3503 227.4165 273.5330 295.9675 297.1325 304.8140 324.1121 333.7048 340.4868 373.8663 391.9274 422.7715 471.7367 492.0559 500.5936 527.9320 564.4310 567.4174 570.8376 584.3590 609.8274 626.8455 669.3542 694.5663 734.4787 751.0779 765.7121 784.3139 786.1093 855.0117 866.2967 902.9746 905.4948 937.4991 954.3107 991.6376 1044.5352 1075.2770 1109.6819 1114.0685 1115.2491 1135.1361 1144.5591 1148.9606 1151.1559 1162.3874 1164.6811 1178.2997 1205.5951 1230.8748 1265.1711 1277.5947 1346.5303 1381.6033 1402.3883 1416.7293 1427.8843 1434.5128 1438.6217 1450.1693 1456.0410 1456.6338 1459.3380 1467.0429 1472.8921 1483.5042 1484.1107 1516.0482 1593.2535 1609.0690 1616.9846 1634.4016 2981.1227 2984.7369 2987.7941 3084.5150 3092.5448 3093.2196 3118.7617 3127.0534 3129.1492 3132.9386 3165.8035 3181.8634 3454.3023 3579.1108 2.7734 2.5927 5.1328 3.8428 3.5260 4.8807 2.7969 2.4262 1.7132 1.5240 2.8176 1.9869 2.9575 2.2707 4.8731 5.0443 5.4794 5.9917 4.1349 1.6212 4.0503 3.0703 7.1140 5.6460 6.8948 7.8488 7.2080 6.5135 4.6140 1.3109 6.8151 4.5766 3.2219 5.9671 5.8329 5.5617 5.6677 7.0990 4.0626 7.7655 2.1595 3.4174 1.6462 7.7927 7.9493 1.3515 8.6842 5.8675 6.8219 5.0651 8.2590 1.2499 1.2425 1.2551 2.1276 1.5914 1.3482 1.5072 1.4767 1.4309 2.7162 2.6815 2.8726 1.9351 2.8939 6.1330 4.0809 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