Gaussian 09 GINC-KIMIK2131 CBGUSER 000070258 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 92.0523 0 1 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3,6.1,7.1/rA:11O1O1CC3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5s6;s3;s3;s6;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12466.inp" -scrdir="/scratch/" chk=000070258.chk nprocshared=8 mem=31GB #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 000070258 1 2 3 4 5 6 7 8 9 10 11 16 16 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 3 4 5 6 6 7 4 5 4 5 8 9 6 7 7 10 11 1.2198 1.2198 1.5012 1.5012 1.0913 1.0912 1.4792 1.4792 1.3369 1.0774 1.0774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 1 1 3 2 2 3 4 4 7 5 5 6 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 5 8 9 8 9 9 3 6 6 3 7 7 7 10 10 6 11 11 100.9929 110.4576 110.4603 110.4559 110.4604 113.3392 125.8751 123.9617 110.1632 125.8628 123.9712 110.1661 109.3365 123.8479 126.8157 109.3414 123.8429 126.8157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 9 9 4 4 8 8 9 9 1 1 3 3 2 2 3 3 4 4 10 10 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 1 6 1 6 1 6 2 7 2 7 2 7 7 10 7 10 6 11 6 11 5 11 5 11 179.9767 0.0206 -63.1225 116.9214 63.0696 -116.8865 -179.9942 -0.014 63.1037 -116.9161 -63.0872 116.893 -179.9781 0.0319 -0.021 179.989 179.9829 -0.0101 0.0023 -179.9907 0.0112 -179.996 -179.9992 -0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 63 100 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 11 11 11 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= 1275 NPrTT= 6714 LenC2= 1250 LenP2D= 5015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 1.85D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00804 0.00862 0.00875 0.01688 0.01758 0.02266 0.05155 0.05622 0.08696 0.09711 0.16000 0.16033 0.22687 0.24961 0.25000 0.27374 0.31327 0.31575 0.33559 0.33958 0.34670 0.35427 0.36315 0.37310 0.57274 0.88334 0.95455 RFO step: Lambda=-3.84052283D-05 EMin= 8.03769772D-03 1 2 3 0.00242582 0.00001007 0.00000000 0.00001162 0.00000405 0.00000405 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.37279 2.37281 2.90895 2.90894 2.08674 2.08675 2.83831 2.83829 2.58878 2.06687 2.06687 1.81424 1.94240 1.94241 1.94240 1.94243 1.88081 2.21448 2.19319 1.87552 2.21446 2.19320 1.87553 1.92975 2.13012 2.22332 1.92975 2.13012 2.22332 3.14143 0.00013 -1.04927 2.09261 1.04892 -2.09238 -3.14154 -0.00012 1.04917 -2.09260 -1.04903 2.09239 -3.14141 0.00020 -0.00010 3.14151 3.14148 -0.00008 0.00006 -3.14151 0.00002 3.14159 -3.14158 -0.00001 0.00100 0.00099 -0.00108 -0.00107 0.00018 0.00018 -0.00103 -0.00103 -0.00054 -0.00031 -0.00031 0.00017 0.00015 0.00015 0.00015 0.00015 -0.00071 0.00017 -0.00011 -0.00006 0.00017 -0.00011 -0.00006 -0.00002 -0.00020 0.00023 -0.00002 -0.00020 0.00023 0.00000 -0.00001 0.00036 0.00035 -0.00034 -0.00035 0.00000 0.00001 -0.00035 -0.00035 0.00035 0.00035 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00101 0.00101 -0.00024 -0.00024 0.00106 0.00106 -0.00011 -0.00010 -0.00147 0.00063 0.00063 -0.00223 0.00228 0.00231 0.00229 0.00230 -0.00654 -0.00126 -0.00038 0.00165 -0.00125 -0.00039 0.00164 -0.00053 0.00038 0.00015 -0.00053 0.00038 0.00014 -0.00002 0.00005 0.00256 0.00263 -0.00261 -0.00255 0.00000 -0.00005 -0.00258 -0.00262 0.00260 0.00256 0.00003 0.00003 -0.00004 -0.00004 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00083 0.00082 -0.00386 -0.00385 0.00003 0.00002 -0.00321 -0.00319 0.00024 -0.00131 -0.00130 0.00351 0.00132 0.00121 0.00130 0.00122 -0.00800 0.00200 0.00018 -0.00217 0.00201 0.00017 -0.00218 0.00042 -0.00193 0.00151 0.00042 -0.00193 0.00151 0.00050 -0.00072 0.00479 0.00357 -0.00365 -0.00487 -0.00020 0.00066 -0.00451 -0.00365 0.00394 0.00480 -0.00065 -0.00072 0.00055 0.00048 0.00049 0.00043 -0.00036 -0.00041 -0.00012 -0.00006 -0.00005 0.00001 0.00184 0.00183 -0.00409 -0.00408 0.00109 0.00108 -0.00332 -0.00329 -0.00123 -0.00067 -0.00067 0.00128 0.00359 0.00351 0.00358 0.00351 -0.01452 0.00073 -0.00021 -0.00052 0.00075 -0.00022 -0.00054 -0.00011 -0.00155 0.00166 -0.00011 -0.00155 0.00166 0.00048 -0.00067 0.00736 0.00621 -0.00627 -0.00742 -0.00021 0.00061 -0.00709 -0.00627 0.00654 0.00736 -0.00063 -0.00069 0.00051 0.00044 0.00047 0.00041 -0.00033 -0.00039 -0.00011 -0.00005 -0.00004 0.00002 2.37464 2.37464 2.90485 2.90485 2.08783 2.08783 2.83500 2.83499 2.58755 2.06620 2.06620 1.81552 1.94599 1.94592 1.94598 1.94594 1.86629 2.21521 2.19298 1.87499 2.21521 2.19298 1.87499 1.92964 2.12857 2.22498 1.92964 2.12857 2.22497 -3.14127 -0.00054 -1.04191 2.09882 1.04265 -2.09981 3.14144 0.00049 1.04207 -2.09887 -1.04249 2.09975 3.14115 -0.00050 0.00041 -3.14124 -3.14123 0.00033 -0.00027 3.14129 -0.00009 3.14154 3.14156 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001076 0.000408 0.008394 0.002430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.711545e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 3 4 5 6 6 7 4 5 4 5 8 9 6 7 7 10 11 1.2556 1.2556 1.5393 1.5393 1.1043 1.1043 1.502 1.502 1.3699 1.0937 1.0937 -DE/DX = 0.001|-DE/DX = 0.001|-DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.001|-DE/DX = -0.001|-DE/DX = -0.0005|-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 4 4 4 5 5 8 1 1 3 2 2 3 4 4 7 5 5 6 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 5 8 9 8 9 9 3 6 6 3 7 7 7 10 10 6 11 11 103.948 111.2916 111.2919 111.2912 111.2929 107.7624 126.8801 125.6607 107.4592 126.879 125.661 107.46 110.5663 122.0471 127.3866 110.5665 122.0469 127.3866 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 5 5 8 8 9 9 4 4 8 8 9 9 1 1 3 3 2 2 3 3 4 4 10 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 1 6 1 6 1 6 2 7 2 7 2 7 7 10 7 10 6 11 6 11 5 11 5 -180.0091 0.0075 -60.1189 119.8976 60.0986 -119.8848 180.0032 -0.0067 60.1128 -119.8971 -60.1052 119.8849 180.0105 0.0113 -0.0058 -180.005 -180.0062 -0.0049 0.0036 180.0049 0.0014 180.0 180.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 92.0523 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3,6.1,7.1/rA:11O1O1CC3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5s6;s3;s3;s6;s7;/rC:;;;;;;;;;;; 0.000000 4.677200 0.000000 2.426520 2.426327 0.000000 1.219825 3.510438 1.501241 0.000000 3.510447 1.219850 1.501150 2.316600 0.000000 2.385827 3.456239 2.443935 1.479244 2.298951 0.000000 3.456152 2.385897 2.443853 2.298932 1.479182 1.336900 0.000000 2.802777 2.802411 1.091255 2.142367 2.142266 3.159652 3.159517 0.000000 2.802507 2.802373 1.091228 2.142380 2.142302 3.159415 3.159380 1.823500 0.000000 2.763240 4.464092 3.471567 2.263668 3.348467 1.077360 2.161993 4.134870 4.134588 0.000000 4.464010 2.763277 3.471453 3.348460 2.263561 2.161993 1.077360 4.134689 4.134515 2.628100 0.000000 6.6820307 2.2659315 1.7113216 -9.94811 -9.92573 -0.99926 -0.99480 -0.81948 -0.70463 -0.61557 -0.53869 -0.50225 -0.46300 -0.45347 -0.40640 -0.39933 -0.38592 -0.37394 -0.37186 -0.35450 -0.28864 -0.23989 -0.21259 -0.13822 -0.06200 0.01169 0.09066 0.09903 0.10898 0.12504 0.15578 0.16616 0.19552 0.19783 0.23051 0.24713 0.25940 0.30862 0.31788 0.31947 0.32876 0.36717 0.36967 0.37052 0.37932 0.40610 0.42938 0.44854 0.49815 0.54931 0.55651 0.58929 0.63671 0.71880 0.72629 0.72836 0.76278 0.79316 0.83348 0.88041 0.89181 0.90677 0.95744 1.11870 1.14511 1.29143 1.30265 1.63379 1.65652 22.27416 22.43956 22.48622 22.62521 22.67092 41.51490 41.52641 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 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 -18.77898 -18.77897 -10.01005 -10.01004 -9.94874 -9.94811 -9.92573 -0.99926 -0.99480 -0.81948 -0.70463 -0.61557 -0.53869 -0.50225 -0.46300 -0.45347 -0.40640 -0.39933 -0.38592 -0.37394 -0.37186 -0.35450 -0.28864 -0.23989 -0.21259 -0.13822 -0.06200 0.01169 0.09066 0.09903 0.10898 0.12504 0.15578 0.16616 0.19552 0.19783 0.23051 0.24713 0.25940 0.30862 0.31788 0.31947 0.32876 0.36717 0.36967 0.37052 0.37932 0.40610 0.42938 0.44854 0.49815 0.54931 0.55651 0.58929 0.63671 0.71880 0.72629 0.72836 0.76278 0.79316 0.83348 0.88041 0.89181 0.90677 0.95744 1.11870 1.14511 1.29143 1.30265 1.63379 1.65652 22.27416 22.43956 22.48622 22.62521 22.67092 41.51490 41.52641 0.57996 -0.02583 -0.00007 -0.00003 0.00000 0.00000 0.00000 -0.08258 0.08492 0.03105 0.01255 0.03279 0.01162 0.03211 0.00000 0.03281 -0.01001 -0.02074 -0.03286 0.00013 -0.03459 0.00001 0.00000 0.00113 0.00159 0.00000 0.00001 0.00001 -0.00157 0.01469 0.01483 0.01837 0.00931 0.01904 -0.03979 0.00043 -0.02187 0.00002 -0.03137 0.00002 -0.00362 0.00005 -0.00288 -0.00001 0.00521 0.00004 0.00335 0.01899 0.00650 -0.01478 -0.02183 -0.02651 -0.00135 0.00161 0.00524 -0.00017 -0.00163 0.00001 0.00002 0.00880 -0.00656 0.01537 0.00510 0.00632 -0.00236 0.00002 -0.00361 -0.01346 0.00425 0.10727 -0.10727 -0.00403 -0.00519 0.00354 0.00143 -0.00058 -1.22435 1.22318 0.45884 -0.02044 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.10983 0.11299 0.04154 0.01682 0.04403 0.01567 0.04318 0.00001 0.04411 -0.01337 -0.02771 -0.04393 0.00017 -0.04630 0.00001 0.00000 0.00161 0.00220 0.00000 0.00001 0.00001 -0.00172 0.02006 0.01959 0.02453 0.01246 0.02594 -0.05269 0.00057 -0.02883 0.00002 -0.04106 0.00003 -0.00553 0.00007 -0.00375 -0.00001 0.00637 0.00005 0.00400 0.02560 0.00617 -0.01682 -0.03169 -0.03597 -0.00377 0.00214 0.00760 0.00075 -0.00277 0.00001 0.00003 0.01370 -0.00997 0.02383 0.00844 0.01018 -0.00396 0.00003 -0.00591 -0.02164 0.00639 0.17973 -0.18041 0.00114 0.00162 -0.00108 -0.00056 0.00029 1.33493 -1.33415 0.00878 -0.00040 0.00012 0.00000 0.00000 0.00008 -0.00009 0.31946 -0.32954 -0.12466 -0.05070 -0.13287 -0.04918 -0.13108 -0.00002 -0.13303 0.03893 0.08069 0.12858 -0.00052 0.13751 -0.00002 0.00000 -0.00604 -0.00761 0.00000 -0.00003 -0.00005 -0.00543 -0.06672 -0.04711 -0.06615 -0.03009 -0.07989 0.12633 -0.00136 0.06613 -0.00005 0.08587 -0.00009 0.03234 -0.00037 0.00796 -0.00006 -0.00190 0.00006 0.00049 -0.06770 0.04413 -0.03084 0.14262 0.10467 0.06125 -0.00435 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-0.02304 0.02081 0.07998 -0.11023 -0.00023 -0.00003 0.11303 -0.12992 -0.09811 0.08223 -0.03180 0.23119 -0.00010 -1.05834 -0.06877 -1.13559 -0.04911 -0.05163 0.03244 -0.01106 0.00923 -0.00429 -0.00534 -0.00106 -0.00205 0.00032 -0.00025 0.00003 0.00270 0.00257 0.00016 -0.00002 -0.00213 0.01275 -0.01258 -0.00095 0.00753 -0.02219 0.02364 0.00003 0.04883 -0.10921 -0.01884 0.14355 -0.00019 0.05788 -0.00004 -0.00001 0.01855 -0.05597 -0.00002 0.00003 -0.00004 -0.34740 0.17804 -0.74603 -0.06466 -0.83136 0.47123 -0.28452 0.00285 -0.79888 -0.00007 1.23485 0.00023 1.06485 -0.01127 -0.60256 -0.02891 2.89609 0.03645 -0.66415 0.73299 1.77578 -0.09868 -0.38801 -0.40840 0.66495 -1.09681 -2.37461 0.37071 -1.48637 -0.00348 -0.00079 0.65127 0.08529 0.00722 -0.44215 -0.01234 -1.55716 0.00019 3.14939 1.09977 3.48496 -0.15725 0.40355 -0.16303 0.04771 -0.02466 0.05378 0.00385 -0.04037 0.03626 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13249 0.85916 0.98001 0.83538 1.10783 1.34636 0.93362 0.20647 0.42395 0.32660 1.13249 0.85916 0.98001 0.83539 1.10784 1.34634 0.93362 0.20649 0.42395 0.32660 1.17410 0.81419 0.73123 0.60705 0.88265 0.92093 0.95383 0.07257 0.13290 0.28909 1.17458 0.81395 0.79937 0.32070 0.89119 0.92352 0.68514 0.05305 0.05844 0.15547 1.17458 0.81395 0.79937 0.32062 0.89120 0.92355 0.68515 0.05306 0.05842 0.15547 1.17446 0.81401 0.77173 0.51032 0.95916 0.93846 0.70918 0.04184 0.12875 0.21474 1.17446 0.81401 0.77173 0.51029 0.95917 0.93847 0.70920 0.04179 0.12877 0.21475 0.50463 0.20715 0.50464 0.20708 0.51416 0.19489 0.51416 0.19490 0.0003 -1.7165 0.0005 1.7165 -56.2131 -34.3170 -38.0678 -0.0004 0.0004 0.0007 -13.3471 8.5490 4.7982 -0.0004 0.0004 0.0007 0.0031 -6.5992 0.0022 0.0005 -15.4007 0.0048 0.0000 4.3989 -0.0002 0.0002 -650.2853 -217.8888 -42.6459 0.0019 0.0063 0.0009 0.0017 0.0031 -0.0027 -125.9183 -91.6980 -46.1216 0.0020 0.0005 0.0007 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3,6.1,7.1/rA:11O1O1CC3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5s6;s3;s3;s6;s7;/rC:;;;;;;;;;;; 0.000000 4.849803 0.000000 2.503232 2.503221 0.000000 1.255629 3.652162 1.539349 0.000000 3.652158 1.255637 1.539343 2.425182 0.000000 2.455900 3.560238 2.452116 1.501971 2.361818 0.000000 3.560238 2.455896 2.452110 2.361829 1.501956 1.369924 0.000000 2.880046 2.879991 1.104255 2.196234 2.196223 3.209002 3.208989 0.000000 2.879942 2.879977 1.104258 2.196240 2.196247 3.208919 3.208922 1.784029 0.000000 2.815879 4.584168 3.494459 2.279373 3.426215 1.093741 2.211903 4.198524 4.198414 0.000000 4.584169 2.815870 3.494450 3.426226 2.279357 2.211903 1.093740 4.198505 4.198416 2.698141 0.000000 6.5608559 2.1063915 1.6107789 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= 78 78 78 78 78 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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= 1275 NPrTT= 6714 LenC2= 1246 LenP2D= 4979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.10D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -342.762273808044 -342.805170014097 -0.042896206052 -342.879867383473 -0.074697369376 -342.712190224799 0.167677158674 -342.903539945346 -0.191349720547 -342.916010392159 -0.012470446813 -342.916093479631 -0.000083087472 -342.916098061769 -0.000004582138 -342.916137990813 -0.000039929045 -342.916137673261 0.000000317552 -342.916138051549 -0.000000378288 -342.916138052801 -0.000000001252 -342.916138054905 -0.000000002104 -342.916138055041 -0.000000000136 -342.916138055054 -0.000000000013 -342.916138055052 0.000000000003 -342.916138055 16 3.420162514186e+02 -1.340747045910e+03 3.866188176992e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684353. IVT= 37916 IEndB= 37916 NGot= 4160749568 MDV= 4155963832 LenX= 4155963832 LenY= 4155957307 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.83904567e-05 -6.75319725e-01 2.02658504e-04 1 2 3 4 5 6 7 8 9 10 11 8 8 6 6 6 6 6 1 1 1 1 0.058573546 0.016188009 0.000015726 -0.058554122 0.016149643 0.000004705 0.000048986 -0.010432985 0.000067121 -0.012368107 -0.010419881 -0.000081010 0.012317036 -0.010384990 -0.000028742 0.015270271 -0.004592480 0.000042095 -0.015293182 -0.004635452 0.000005561 -0.000000918 0.010275261 0.001572844 0.000003546 0.010273228 -0.001590285 0.009410608 -0.006207893 -0.000005223 -0.009407664 -0.006212461 -0.000002792 0.058573546 0.016507329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -342.926868556742 -342.926884658568 -0.000016101826 -342.926815672805 0.000068985763 -342.926923408148 -0.000107735343 -342.926926342138 -0.000002933990 -342.926983541575 -0.000057199437 -342.926983562661 -0.000000021086 -342.926983551005 0.000000011656 -342.926983571948 -0.000000020943 -342.926983572107 -0.000000000159 -342.926983572122 -0.000000000015 -342.926983572126 -0.000000000004 -342.926983572127 -0.000000000001 -342.926983572 13 3.413756939942e+02 -1.326897373260e+03 3.800899510205e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684353. IVT= 37916 IEndB= 37916 NGot= 4160749568 MDV= 4155963832 LenX= 4155963832 LenY= 4155957307 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= 3081 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 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 -18.786456 -18.786455 -10.019551 -10.019541 -9.959509 -9.959055 -9.934058 -0.981849 -0.978053 -0.806499 -0.693222 -0.620967 -0.533550 -0.501084 -0.454991 -0.447294 -0.400524 -0.396672 -0.384349 -0.375879 -0.366031 -0.346978 -0.286861 -0.243164 -0.218711 -0.148990 -0.071202 -0.001264 0.092131 0.092725 0.106626 0.113983 0.138393 0.151247 0.185659 0.186081 0.221017 0.243186 0.248704 0.298841 0.308781 0.314117 0.325654 0.354471 0.365340 0.367731 0.372652 0.373562 0.418438 0.439231 0.457181 0.504893 0.548343 0.583541 0.601087 0.726434 0.732141 0.732231 0.748891 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-0.05457 -0.03318 0.00000 0.00003 0.00018 -0.00036 -0.00046 0.00017 -0.00009 0.00544 0.00330 0.04591 -0.06172 -0.09523 -0.10269 0.11636 0.12644 -0.00001 0.16634 -0.02046 -0.11160 0.06386 0.00001 -0.00001 0.00000 0.00657 -0.04697 -0.00001 0.00000 -0.00001 -0.02394 0.08884 -0.09365 -0.04178 -0.09927 0.05931 -0.00104 0.04231 -0.04625 0.00001 0.08999 -0.02049 -0.00001 0.00008 0.19919 0.10226 -0.08970 -0.00053 -0.02318 0.00024 -0.01797 -0.02247 -0.03121 0.02870 -0.13847 -0.01820 0.00655 0.07669 -0.12076 -0.00168 0.00004 0.12655 -0.11630 -0.15299 0.09765 -0.06102 0.26980 -0.00005 -1.04292 -1.11219 -0.03543 -0.02988 -0.06155 0.03158 -0.00934 0.00756 -0.00313 -0.00823 -0.00032 -0.00226 0.00047 -0.00010 -0.00074 0.00241 0.00254 -0.00039 0.00002 0.00003 0.01310 -0.01311 -0.00348 0.00512 -0.02833 0.03411 0.05248 0.00000 0.11330 0.02474 -0.14372 0.05671 0.00002 -0.00002 -0.00001 0.00626 -0.05493 -0.00001 0.00000 -0.00002 -0.39793 0.21204 -0.88581 -0.18301 -0.50210 0.71201 0.00550 -0.21597 -0.54065 0.00019 1.35256 0.18829 -0.00019 0.00052 1.05408 1.63253 -2.18336 -0.01338 -0.07445 0.00065 -1.79261 -0.05577 -0.36363 0.19125 -0.76862 -0.30485 2.60103 0.18757 -1.31392 -0.01839 0.00038 0.55998 0.06054 0.06371 -0.55572 0.02594 -1.54212 0.00014 2.99641 3.43151 0.97109 -0.34061 0.39971 -0.15949 0.03698 -0.02063 0.04568 0.02831 -0.05457 0.03317 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13257 0.85909 0.98393 0.85413 1.08333 1.33687 0.93500 0.22110 0.42870 0.33661 1.13257 0.85909 0.98393 0.85413 1.08332 1.33688 0.93500 0.22110 0.42871 0.33661 1.17419 0.81421 0.72665 0.65153 0.85840 0.91047 0.94448 0.08535 0.13997 0.27321 1.17468 0.81400 0.79804 0.34869 0.87523 0.90938 0.66777 0.04947 0.05692 0.16340 1.17468 0.81400 0.79804 0.34869 0.87523 0.90938 0.66777 0.04947 0.05691 0.16340 1.17453 0.81406 0.77136 0.53085 0.94235 0.92675 0.70127 0.03989 0.12142 0.22205 1.17453 0.81406 0.77136 0.53084 0.94234 0.92676 0.70127 0.03988 0.12143 0.22205 0.49965 0.21929 0.49964 0.21928 0.50700 0.21140 0.50700 0.21140 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C H H H H -0.171350 -0.171357 -0.578466 0.142429 0.142435 -0.244516 -0.244513 0.281059 0.281076 0.281601 0.281602 0.00000 4.19969447e-05 -6.99168432e-01 6.30331918e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -1.7771 0.0002 1.7771 -56.7676 -34.3097 -38.7034 -0.0006 0.0004 0.0004 -13.5074 8.9506 4.5568 -0.0006 0.0004 0.0004 0.0049 -5.7969 0.0036 -0.0001 -16.2223 0.0031 0.0006 4.3884 0.0003 0.0002 -699.7846 -221.8347 -43.7597 -0.0077 0.0069 -0.0050 0.0006 0.0037 -0.0022 -132.9281 -98.4341 -47.6212 0.0011 0.0013 -0.0016 0 -342.9269836 4.739E-9 8.928E-4 -10.0424233,6.6545222,3.3879011,-0.0004288,0.0003049,0.0002767 C01 [X(C5H4O2)] 0.000042 -0.6991684 0.000063 @ 0.000995162 0.000149420 0.000011340 -0.000988356 0.000145873 0.000006621 0.000003246 -0.003583347 0.000019094 -0.002011153 -0.000273535 -0.000033554 0.001999624 -0.000264367 -0.000020197 -0.000200255 0.000612411 0.000012133 0.000202201 0.000607603 0.000005109 -0.000000345 0.000937314 -0.000455470 -0.000000151 0.000931896 0.000456427 -0.000021715 0.000368626 -0.000000882 0.000021742 0.000368106 -0.000000619 92.0523 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3,6.1,7.1/rA:11O1O1CC3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5s6;s3;s3;s6;s7;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000070258 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C5H4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3,6.1,7.1/rA:11O1O1CC3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5s6;s3;s3;s6;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27316.inp" -scrdir="/scratch/" chk=000070258-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 000070258 1 2 3 4 5 6 7 8 9 10 11 16 16 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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| 0.003583 0.000893 0.009160 0.003472 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.218943e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 262.5047676322 78 184 78 25 25 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3,6.1,7.1/rA:11O1O1CC3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5s6;s3;s3;s6;s7;/rC:;;;;;;;;;;; 0.000000 4.849803 0.000000 2.503232 2.503221 0.000000 1.255628 3.652162 1.539349 0.000000 3.652157 1.255637 1.539342 2.425182 0.000000 2.455899 3.560238 2.452116 1.501972 2.361818 0.000000 3.560238 2.455895 2.452110 2.361829 1.501956 1.369924 0.000000 2.880045 2.879991 1.104255 2.196234 2.196223 3.209002 3.208988 0.000000 2.879941 2.879977 1.104258 2.196240 2.196247 3.208918 3.208922 1.784029 0.000000 2.815880 4.584168 3.494459 2.279374 3.426215 1.093741 2.211903 4.198524 4.198414 0.000000 4.584169 2.815870 3.494450 3.426226 2.279357 2.211903 1.093740 4.198505 4.198416 2.698140 0.000000 C5H4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/CRV:1.3,2.3,4.3,5.3,6.1,7.1/rA:11O1O1CC3C3C3C3HHHH/rB:;;s1s3;s2s3;s4;s5s6;s3;s3;s6;s7;/rC:;;;;;;;;;;; 6.5608575 2.1063918 1.6107792 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= 1275 NPrTT= 6714 LenC2= 1246 LenP2D= 4979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.10D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -342.772818832224 -342.809535224068 -0.036716391844 -342.889107492432 -0.079572268364 -342.696233683669 0.192873808764 -342.912095176239 -0.215861492570 -342.926819521816 -0.014724345577 -342.926919338818 -0.000099817002 -342.926926079530 -0.000006740712 -342.926983524598 -0.000057445068 -342.926983388758 0.000000135840 -342.926983561426 -0.000000172668 -342.926983569222 -0.000000007796 -342.926983572050 -0.000000002828 -342.926983572467 -0.000000000417 -342.926983572481 -0.000000000014 -342.926983572482 -0.000000000001 -342.926983572 16 3.413756962723e+02 -1.326897419944e+03 3.800899724674e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684325. IVT= 37888 IEndB= 37888 NGot= 939524096 MDV= 934738388 LenX= 934738388 LenY= 934731863 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= 3081 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5659672. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.68D-15 2.78D-09 XBig12= 3.18D+02 1.64D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.68D-15 2.78D-09 XBig12= 1.02D+02 2.02D+00. 33 vectors produced by pass 2 Test12= 3.68D-15 2.78D-09 XBig12= 3.20D-01 1.22D-01. 33 vectors produced by pass 3 Test12= 3.68D-15 2.78D-09 XBig12= 1.33D-03 8.14D-03. 27 vectors produced by pass 4 Test12= 3.68D-15 2.78D-09 XBig12= 3.73D-07 1.36D-04. 7 vectors produced by pass 5 Test12= 3.68D-15 2.78D-09 XBig12= 2.70D-11 7.88D-07. 1 vectors produced by pass 6 Test12= 3.68D-15 2.78D-09 XBig12= 4.32D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 167 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.320 0.000 54.730 -0.001 -0.001 27.701 231.134 0.002 90.232 -0.005 0.000 41.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT142.200S Fri Jun 9 07:17:46 2017 -18.78646 -18.78645 -10.01955 -10.01954 -9.95951 -9.95906 -9.93406 -0.98185 -0.97805 -0.80650 -0.69322 -0.62097 -0.53355 -0.50108 -0.45499 -0.44729 -0.40052 -0.39667 -0.38435 -0.37588 -0.36603 -0.34698 -0.28686 -0.24316 -0.21871 -0.14899 -0.07120 -0.00126 0.09213 0.09272 0.10663 0.11398 0.13839 0.15125 0.18566 0.18608 0.22102 0.24319 0.24870 0.29884 0.30878 0.31412 0.32565 0.35447 0.36534 0.36773 0.37265 0.37356 0.41844 0.43923 0.45718 0.50489 0.54834 0.58354 0.60109 0.72643 0.73214 0.73223 0.74889 0.78823 0.82205 0.86293 0.88008 0.91363 0.94439 1.07564 1.12777 1.29338 1.30705 1.62053 1.66326 22.26738 22.42692 22.47618 22.60383 22.64023 41.50129 41.52186 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C H H H H -0.171349 -0.171358 -0.578466 0.142429 0.142435 -0.244516 -0.244513 0.281059 0.281077 0.281601 0.281602 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.171349 -0.171358 -0.016331 0.142429 0.142435 0.037085 0.037089 0.00000 -2.37404328e-05 -6.99168115e-01 -6.34638015e-05 8.33199781e+01 2.87602247e-04 5.47304587e+01 -1.12970580e-03 -5.61667855e-04 2.77009932e+01 -0.0012 -0.0011 -0.0010 7.4342 18.4616 23.1268 94.3993 245.7166 363.4084 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 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 94.3993 245.7108 363.4084 433.0517 499.9785 557.8556 626.9533 680.6191 810.4253 811.0982 832.0134 952.5525 986.9268 1053.4876 1114.5575 1119.0011 1213.9266 1219.9797 1306.0689 1395.9920 1561.7798 1628.6076 1660.9083 3027.8970 3090.7573 3170.2806 3198.4438 3.8901 4.1747 10.4209 1.7576 3.9536 10.0588 2.9840 6.4843 2.7561 1.2540 6.0560 2.7641 1.3525 1.2220 1.2306 3.5935 4.8042 1.4922 1.8144 1.0733 6.7856 11.0023 11.8002 1.0606 1.1006 1.0892 1.1082 0.0204 0.1485 0.8109 0.1942 0.5823 1.8443 0.6911 1.7698 1.0665 0.4861 2.4700 1.4777 0.7762 0.7991 0.9007 2.6512 4.1711 1.3085 1.8235 1.2323 9.7517 17.1935 19.1792 5.7290 6.1945 6.4500 6.6792 19.0084 0.0000 14.3598 4.6729 0.8622 5.5350 0.0000 2.4464 1.5623 31.2353 0.7328 32.2192 0.0000 25.5372 0.0000 1.5182 107.6572 4.7097 13.2926 31.1408 6.4619 377.5013 16.8663 0.3097 0.3308 0.1080 3.6152 8 8 6 6 6 6 6 1 1 1 1 0.00 0.00 0.24 0.00 0.00 0.24 0.00 0.00 -0.30 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 -0.32 -0.53 0.00 0.32 -0.53 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 0.31 0.00 0.00 -0.31 -0.13 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.59 0.00 0.00 -0.59 0.21 0.42 0.00 -0.21 0.42 0.00 0.00 -0.30 0.00 0.05 -0.13 0.00 -0.05 -0.13 0.00 -0.02 -0.23 0.00 0.02 -0.23 0.00 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