Gaussian 09 GINC-KIMIK2068 CBGUSER 000173173 EM64L-G09RevD.01 24-Sep-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 64.04220000000001 0 1 AuxInfo=1/0/N:5,3,2,4,1/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5;s5;s1;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16946.inp" -scrdir="/scratch/" chk=000173173.chk nprocshared=4 mem=3800MB #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 000173173 1 2 3 4 5 6 7 8 9 10 11 16 12 12 12 12 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 2 3 3 4 5 5 4 11 3 4 6 5 7 8 9 10 1.368 0.9728 1.4432 1.3363 1.0871 1.3377 1.0868 1.0801 1.0849 1.0848 estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 4 2 2 5 1 1 2 3 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 11 4 6 6 5 7 7 2 8 8 9 10 10 108.4229 122.9723 117.3808 119.6469 123.3456 117.8658 118.7886 122.9009 111.4623 125.6368 120.2404 122.0477 117.7119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 4 4 6 6 3 3 6 6 2 2 7 7 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 3 3 3 3 4 4 4 4 5 5 5 5 2 8 5 7 5 7 1 8 1 8 9 10 9 10 -0.0082 -179.9938 -179.9948 0.0026 0.0145 -179.9882 -179.9806 0.0029 0.01 179.9935 -179.9976 -0.0025 0.005 -179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 100 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= 903 NPrTT= 4588 LenC2= 889 LenP2D= 3536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 2.91D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01517 0.02116 0.02229 0.02240 0.02702 0.02913 0.02913 0.02932 0.15547 0.16000 0.16000 0.16000 0.16002 0.16992 0.20376 0.21988 0.22530 0.35128 0.35156 0.35366 0.35418 0.35899 0.39580 0.52011 0.52986 0.57840 0.59092 RFO step: Lambda=-6.84062087D-06 EMin= 1.51673625D-02 1 2 3 0.00294090 0.00000458 0.00000000 0.00000275 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.63930 1.87170 2.75919 2.58501 2.08196 2.58283 2.08000 2.06631 2.06846 2.07290 1.94107 2.14944 2.04578 2.08796 2.17894 2.03226 2.07198 2.20551 1.91979 2.15789 2.11875 2.12500 2.03944 -0.00002 -3.14159 -3.14155 0.00004 0.00006 -3.14153 -3.14156 0.00001 0.00001 3.14158 3.14159 0.00000 0.00001 -3.14159 0.00075 0.00064 -0.00003 -0.00044 -0.00017 -0.00040 -0.00004 0.00003 -0.00005 -0.00001 0.00006 -0.00066 0.00045 0.00021 0.00022 -0.00022 0.00000 0.00000 0.00013 -0.00012 0.00016 -0.00014 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00008 -0.00032 -0.00030 0.00005 -0.00026 0.00012 0.00012 -0.00003 0.00009 -0.00113 -0.00059 0.00043 0.00016 -0.00022 0.00011 0.00011 -0.00016 -0.00008 0.00024 -0.00006 -0.00005 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00170 0.00129 0.00012 -0.00058 -0.00052 -0.00053 -0.00016 0.00005 -0.00010 -0.00005 0.00099 -0.00288 0.00217 0.00071 0.00119 -0.00131 0.00012 0.00012 0.00084 -0.00096 0.00109 -0.00088 -0.00022 0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00004 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00151 0.00137 -0.00020 -0.00088 -0.00047 -0.00080 -0.00004 0.00017 -0.00013 0.00003 -0.00013 -0.00348 0.00260 0.00087 0.00097 -0.00120 0.00023 -0.00004 0.00076 -0.00072 0.00103 -0.00092 -0.00011 0.00002 -0.00001 -0.00003 -0.00001 -0.00005 -0.00004 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 2.64081 1.87307 2.75898 2.58413 2.08150 2.58203 2.07996 2.06648 2.06833 2.07293 1.94094 2.14597 2.04839 2.08883 2.17991 2.03106 2.07221 2.20546 1.92055 2.15717 2.11978 2.12407 2.03933 0.00000 3.14158 -3.14158 0.00002 0.00001 -3.14157 3.14158 0.00000 -0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000748 0.000245 0.009810 0.002943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.715712e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 2 3 3 4 5 5 4 11 3 4 6 5 7 8 9 10 1.3967 0.9905 1.4601 1.3679 1.1017 1.3668 1.1007 1.0934 1.0946 1.0969 -DE/DX = 0.0007|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-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 4 3 3 4 2 2 5 1 1 2 3 3 9 1 2 2 2 3 3 3 4 4 4 5 5 5 11 4 6 6 5 7 7 2 8 8 9 10 10 111.2152 123.1541 117.2147 119.6312 124.8439 116.4402 118.7159 126.3661 109.9957 123.6381 121.3952 121.7535 116.8514 -DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 11 11 4 4 6 6 3 3 6 6 2 2 7 1 1 2 2 2 2 2 2 2 2 3 3 3 4 4 3 3 3 3 4 4 4 4 5 5 5 2 8 5 7 5 7 1 8 1 8 9 10 9 -0.0009 180.0001 -179.9975 0.0021 0.0037 -179.9966 180.0019 0.0007 0.0006 -180.0006 -180.0 -0.0001 0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 64.04220000000001 AuxInfo=1/0/N:5,3,2,4,1/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5;s5;s1;/rC:;;;;;;;;;;; 0.000000 2.375457 0.000000 3.711268 1.443243 0.000000 1.367950 1.336282 2.442907 0.000000 4.823722 2.448433 1.337688 3.668059 0.000000 2.624993 1.087101 2.169761 2.098708 2.682832 0.000000 4.049532 2.174957 1.086828 2.683267 2.090665 3.117411 0.000000 2.029596 2.152745 2.771155 1.080143 4.102992 3.096589 2.564867 0.000000 5.782896 3.429363 2.104325 4.545795 1.084893 3.762973 2.407514 4.803372 0.000000 4.999659 2.721746 2.122816 4.052425 1.084840 2.500954 3.072796 4.705520 1.857008 0.000000 0.972751 2.409456 3.849705 1.912746 4.764656 2.228121 4.419363 2.829317 5.800657 4.725701 0.000000 31.9215750 2.2555519 2.1066946 -0.99327 -0.73562 -0.66426 -0.57839 -0.51315 -0.47235 -0.43307 -0.37160 -0.36531 -0.35154 -0.32165 -0.30497 -0.27251 -0.18324 -0.04302 0.03536 0.03608 0.09982 0.11683 0.13604 0.15916 0.18901 0.20499 0.26115 0.26587 0.27158 0.29490 0.31461 0.31820 0.35468 0.36679 0.41082 0.41873 0.44808 0.46652 0.49716 0.52730 0.58133 0.66341 0.66626 0.70121 0.79848 0.86815 0.89658 0.92198 0.98018 1.08189 1.18797 1.20604 1.28302 1.34794 1.66289 22.30927 22.48151 22.66311 22.73223 41.47841 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 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 -18.79927 -9.95831 -9.90354 -9.89872 -9.88208 -0.99327 -0.73562 -0.66426 -0.57839 -0.51315 -0.47235 -0.43307 -0.37160 -0.36531 -0.35154 -0.32165 -0.30497 -0.27251 -0.18324 -0.04302 0.03536 0.03608 0.09982 0.11683 0.13604 0.15916 0.18901 0.20499 0.26115 0.26587 0.27158 0.29490 0.31461 0.31820 0.35468 0.36679 0.41082 0.41873 0.44808 0.46652 0.49716 0.52730 0.58133 0.66341 0.66626 0.70121 0.79848 0.86815 0.89658 0.92198 0.98018 1.08189 1.18797 1.20604 1.28302 1.34794 1.66289 22.30927 22.48151 22.66311 22.73223 41.47841 0.58055 -0.00001 0.00000 0.00000 0.00000 -0.12637 0.02395 -0.02859 -0.00612 -0.01732 0.01327 0.01559 0.02010 -0.01667 -0.00001 0.03425 0.02711 0.00000 0.00000 0.00001 -0.00060 0.04962 -0.01665 -0.02835 -0.00924 0.01966 -0.00812 -0.01916 0.01915 0.00002 -0.00861 0.00049 0.00011 0.00000 -0.01945 0.00000 0.00000 0.00405 -0.00405 -0.01799 -0.01242 -0.00794 0.00332 0.00002 -0.00920 0.01233 0.01367 0.01968 0.00730 0.00413 -0.04755 -0.02444 -0.00220 0.03094 0.00253 -0.00487 0.13929 -0.00054 -0.00129 0.00186 0.00059 -1.73067 0.45927 -0.00001 -0.00002 0.00000 0.00001 -0.16801 0.03213 -0.03847 -0.00814 -0.02326 0.01808 0.02085 0.02703 -0.02236 -0.00001 0.04620 0.03645 0.00000 0.00000 0.00001 -0.00080 0.06632 -0.02284 -0.03777 -0.01248 0.02537 -0.01147 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0.00995 -0.83383 0.14774 0.50846 0.17910 -0.50632 0.03014 0.31621 -0.18633 -0.00001 0.27558 -0.16519 -0.05940 0.00017 0.28233 -0.00041 -0.00032 0.49250 0.46375 0.74546 0.09516 0.52961 0.05985 -0.00008 0.01777 -0.25217 -0.07291 0.57996 -0.04082 0.55395 -0.41926 -0.43608 0.02614 0.24648 -0.15191 -0.09569 3.99946 0.03632 -0.01061 0.04713 0.00741 0.53043 0.00151 -0.00037 -0.00003 0.00004 0.00000 0.16095 0.02060 -0.06878 -0.13983 -0.05494 -0.10970 0.24309 -0.01425 -0.25662 -0.00015 0.29452 0.37309 0.00013 -0.00008 -0.00002 0.00173 -0.14259 0.09507 0.17221 0.00240 -0.12682 0.19745 0.08746 -0.14156 -0.00019 -0.22050 -0.02320 0.15757 -0.00016 0.08244 0.00019 0.00011 -0.18359 -0.22151 -0.17319 0.06280 -0.34022 -0.11397 -0.00151 0.47300 -0.48621 -0.02998 0.07281 -0.05900 0.05487 -0.26365 -0.05094 0.05336 0.02759 -0.02009 0.02172 -0.02564 0.00921 0.00925 -0.00776 0.00623 -0.00536 0.00072 0.00013 0.00009 0.00005 0.00007 0.06161 -0.05143 0.12621 0.37530 -0.07603 0.30002 -0.06743 0.17225 -0.07228 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-0.00003 0.10796 0.09006 0.00001 0.00000 0.00001 -0.00196 0.16460 0.02446 -0.02950 -0.04560 0.01915 0.10112 0.05018 -0.03207 -0.00004 -0.04325 -0.01829 0.11848 -0.00010 0.02048 0.00006 -0.00003 0.02176 -0.01538 0.14738 -0.04491 0.10483 -0.11473 0.00107 -0.31442 0.35670 0.32465 0.26144 0.03546 0.04730 -1.22336 -0.12830 0.08230 -0.04721 -0.04210 0.08742 -0.61419 -0.00688 -0.00816 0.00019 -0.00098 -0.02548 0.00055 -0.00034 0.00083 -0.00070 0.00081 0.00972 -0.00836 0.01694 0.09325 -0.02429 0.08538 -0.03409 0.06712 0.02337 -0.00002 0.10718 0.05084 0.00002 0.00000 0.00004 -0.01528 1.27645 0.42325 0.03322 -0.56887 -0.21500 0.68510 0.66433 0.00447 0.00005 0.08695 0.06768 0.66209 -0.00050 -0.38598 0.00008 -0.00029 0.50266 0.43270 0.40053 0.08108 0.10455 -0.20582 -0.00053 0.14562 -0.38454 -1.03029 -0.87513 -1.16528 -1.21060 0.81605 0.60607 0.04841 -0.15566 0.08708 -0.17588 0.38133 0.00066 0.05893 0.01646 -0.02091 -0.01657 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13228 0.85949 0.95131 0.87713 1.13741 1.03458 1.30171 0.36703 0.21346 0.52265 1.17429 0.81421 0.75381 0.44145 0.91874 0.91412 0.83374 0.05106 0.09306 0.27276 1.17443 0.81416 0.76773 0.41793 0.92455 0.93614 0.75320 -0.01451 0.06217 0.23554 1.17444 0.81421 0.77807 0.40380 0.82521 0.93955 0.79898 0.05743 0.12415 0.21962 1.17439 0.81432 0.75318 0.57094 0.93926 0.93192 0.76597 0.15022 0.20740 0.29583 0.51772 0.26550 0.52042 0.25729 0.52020 0.22427 0.51747 0.26697 0.51802 0.26590 0.49392 0.15783 0.2446 0.9312 -0.0002 0.9628 -34.3386 -23.7922 -34.1603 -3.0384 -0.0005 0.0006 -3.5749 6.9715 -3.3966 -3.0384 -0.0005 0.0006 13.2183 0.6129 0.0002 -8.1581 5.5374 -0.0007 -5.4527 -0.4610 -0.0004 0.0019 -638.9945 -65.6829 -36.8408 -24.3983 -0.0056 -4.5889 -0.0001 0.0013 -0.0015 -90.3704 -118.5155 -20.5155 0.0018 0.0013 -0.7901 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,3,2,4,1/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5;s5;s1;/rC:;;;;;;;;;;; 0.000000 2.467291 0.000000 3.804754 1.460100 0.000000 1.396655 1.367926 2.487517 0.000000 4.971487 2.506060 1.366774 3.751513 0.000000 2.745856 1.101727 2.194774 2.138988 2.748514 0.000000 4.099676 2.185085 1.100690 2.703026 2.127255 3.144016 0.000000 2.047120 2.173472 2.789661 1.093447 4.153306 3.135522 2.549030 0.000000 5.931605 3.496822 2.150554 4.637373 1.094584 3.838202 2.466024 4.858745 0.000000 5.178901 2.790932 2.156232 4.151713 1.096930 2.579071 3.117347 4.776157 1.867087 0.000000 0.990461 2.572356 4.025138 1.983139 5.005778 2.426801 4.551040 2.887635 6.044822 4.999056 0.000000 32.5344828 2.1296905 1.9988470 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= 62 62 62 62 62 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= 903 NPrTT= 4588 LenC2= 886 LenP2D= 3503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 3.09D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -230.765252663040 -230.798503311118 -0.033250648077 -230.866616627548 -0.068113316430 -230.677890929068 0.188725698479 -230.871312691247 -0.193421762179 -230.892475399275 -0.021162708029 -230.892474667146 0.000000732129 -230.892480115039 -0.000005447893 -230.892481084029 -0.000000968990 -230.892480857876 0.000000226154 -230.892481131434 -0.000000273559 -230.892481130867 0.000000000567 -230.892481133027 -0.000000002160 -230.892481133225 -0.000000000198 -230.892481133230 -0.000000000005 -230.892481133231 -0.000000000001 -230.892481133 16 2.301214592823e+02 -8.477958170453e+02 2.323214537085e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820905. IVT= 30848 IEndB= 30848 NGot= 498073600 MDV= 496134672 LenX= 496134672 LenY= 496130387 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.62479055e-02 3.66375667e-01 -9.21435851e-05 1 2 3 4 5 6 7 8 9 10 11 8 6 6 6 6 1 1 1 1 1 1 -0.024706994 -0.006830608 0.000008981 0.021811654 0.001032262 -0.000004254 -0.014693563 -0.005297968 0.000013252 -0.011173443 -0.012207401 -0.000018043 0.024360996 0.005944899 -0.000006511 0.000672842 0.009638676 0.000002358 -0.001911104 -0.008645445 -0.000001937 0.000413635 -0.008514934 0.000003935 0.007615129 -0.000766273 0.000000709 0.001467728 0.007657955 0.000002660 -0.003856881 0.017988836 -0.000001151 0.024706994 0.009507287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -230.897474622700 -230.897520431422 -0.000045808722 -230.897504008056 0.000016423366 -230.897527043614 -0.000023035559 -230.897527679038 -0.000000635423 -230.897547722378 -0.000020043340 -230.897547696770 0.000000025608 -230.897547733167 -0.000000036397 -230.897547737891 -0.000000004723 -230.897547738855 -0.000000000964 -230.897547739149 -0.000000000294 -230.897547739152 -0.000000000003 -230.897547739152 0.000000000000 -230.897547739 13 2.297332630063e+02 -8.409980389023e+02 2.291786803097e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820905. IVT= 30848 IEndB= 30848 NGot= 498073600 MDV= 496134672 LenX= 496134672 LenY= 496130387 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= 1953 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 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 -18.803303 -9.964886 -9.910856 -9.907018 -9.889267 -0.978502 -0.728007 -0.658600 -0.573828 -0.510322 -0.468266 -0.425668 -0.370838 -0.362634 -0.343504 -0.317918 -0.306703 -0.269327 -0.183704 -0.050605 0.026934 0.030365 0.099523 0.108983 0.131403 0.154355 0.168953 0.200388 0.254575 0.268597 0.269303 0.293637 0.300390 0.316740 0.352581 0.368913 0.407986 0.408798 0.445300 0.456043 0.475160 0.527677 0.561311 0.643036 0.661232 0.688880 0.787726 0.861096 0.888964 0.912828 0.976757 1.061993 1.175134 1.197988 1.273187 1.328220 1.661588 22.304537 22.473911 22.642532 22.707184 41.473752 29.117377 15.958371 15.957552 15.955807 15.957366 2.609270 1.597397 1.694542 1.669431 1.336142 1.406824 1.235555 1.433223 1.278272 1.630550 1.625506 1.621119 1.291099 1.491231 1.538728 1.442172 1.353067 1.172001 1.397570 1.144297 1.563765 1.733107 1.010344 1.494640 1.017539 1.249390 1.197178 1.181786 1.455031 1.365846 1.533991 1.524831 2.000122 1.516672 2.147995 2.549624 1.938351 2.159687 3.023329 2.676076 2.256368 3.062973 3.095667 3.010040 3.054526 2.424913 2.807686 2.607609 2.683363 2.704130 2.752126 4.863983 57.401153 57.392662 57.405075 57.388739 105.849076 2.297332630063D+02 PT128.500S 2017-09-24T01:05:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C H H H H H H -0.397039 -0.267229 -0.071324 -0.135455 -0.603429 0.216778 0.222282 0.255535 0.215561 0.216074 0.348245 0.00000 -0.97850 -0.72801 -0.65860 -0.57383 -0.51032 -0.46827 -0.42567 -0.37084 -0.36263 -0.34350 -0.31792 -0.30670 -0.26933 -0.18370 -0.05060 0.02693 0.03037 0.09952 0.10898 0.13140 0.15435 0.16895 0.20039 0.25458 0.26860 0.26930 0.29364 0.30039 0.31674 0.35258 0.36891 0.40799 0.40880 0.44530 0.45604 0.47516 0.52768 0.56131 0.64304 0.66123 0.68888 0.78773 0.86110 0.88896 0.91283 0.97676 1.06199 1.17513 1.19799 1.27319 1.32822 1.66159 22.30454 22.47391 22.64253 22.70718 41.47375 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 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 -18.80330 -9.96489 -9.91086 -9.90702 -9.88927 -0.97850 -0.72801 -0.65860 -0.57383 -0.51032 -0.46827 -0.42567 -0.37084 -0.36263 -0.34350 -0.31792 -0.30670 -0.26933 -0.18370 -0.05060 0.02693 0.03037 0.09952 0.10898 0.13140 0.15435 0.16895 0.20039 0.25458 0.26860 0.26930 0.29364 0.30039 0.31674 0.35258 0.36891 0.40799 0.40880 0.44530 0.45604 0.47516 0.52768 0.56131 0.64304 0.66123 0.68888 0.78773 0.86110 0.88896 0.91283 0.97676 1.06199 1.17513 1.19799 1.27319 1.32822 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0.03395 0.02905 -0.00606 -0.00340 -0.00562 0.00242 0.00005 0.00095 -0.00036 0.00278 0.00128 -0.00294 0.00085 0.01452 -0.02256 -0.07601 0.02278 -0.04019 0.03989 -0.08510 0.00000 0.08640 -0.13959 0.00000 0.00000 0.00000 0.04428 0.00001 -0.45640 -0.51749 -0.00166 -0.59764 0.33268 -1.42450 0.93704 0.60763 -0.00096 -0.86331 -1.23241 0.00017 0.15946 -0.00016 -0.00036 0.66436 1.23277 -0.66892 1.00094 0.68118 -2.55368 -0.23490 0.00014 0.71011 0.14607 -0.92515 0.14985 0.49926 0.13457 -0.98346 -2.60384 -0.76620 0.37942 2.59458 -0.07498 -0.10220 -0.02393 -0.01585 0.09383 -0.00736 0.00029 0.00013 0.00001 0.00011 -0.00004 0.13014 -0.04334 0.08164 0.17495 -0.04168 0.13455 -0.03572 -0.08326 -0.00054 0.00000 0.11424 0.08355 0.00000 0.00000 0.00000 0.17012 0.00004 -0.03388 -0.01961 -0.04887 0.00850 0.11264 0.04472 0.03545 -0.03090 0.00005 -0.01076 0.10670 -0.00001 -0.00505 0.00000 -0.00002 0.02944 -0.04416 -0.10884 -0.12051 -0.10404 -0.05666 -0.18458 0.00008 0.46260 0.35505 0.34962 -0.09876 0.27415 -1.13997 -0.15525 0.07975 0.01986 -0.04413 0.07356 -0.59376 -0.00508 -0.00513 -0.00244 0.00101 -0.02593 0.00046 -0.00027 0.00059 -0.00056 0.00067 0.01193 -0.00893 0.01845 0.09087 -0.03261 0.08835 -0.02945 -0.05664 0.02706 0.00000 0.11636 0.05352 0.00000 0.00000 0.00000 1.24576 0.00024 -0.50836 0.13852 -0.52681 -0.29414 0.64569 0.49763 -0.11682 0.12537 -0.00017 0.05049 0.48888 -0.00003 -0.35425 -0.00001 -0.00021 0.38925 0.20227 -0.53562 -0.14885 -0.26142 -0.08723 0.07738 -0.00006 -0.47176 -1.14447 -1.00000 1.06216 -1.11718 0.30174 0.57736 0.08607 -0.13121 0.04106 -0.12680 0.40146 0.00235 0.04680 0.01567 -0.01463 -0.01047 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13233 0.85945 0.95222 0.88978 1.10914 1.03979 1.30061 0.36734 0.23559 0.52694 1.17435 0.81426 0.75250 0.46123 0.90154 0.90927 0.82137 0.04252 0.09626 0.27674 1.17448 0.81421 0.76672 0.44126 0.91142 0.92584 0.74782 -0.01808 0.05408 0.24235 1.17451 0.81426 0.77595 0.42787 0.80452 0.92899 0.79201 0.05393 0.12817 0.23189 1.17443 0.81436 0.75258 0.58692 0.92744 0.92411 0.75881 0.14646 0.20303 0.30147 0.51103 0.27451 0.51448 0.27562 0.51445 0.24158 0.51276 0.27372 0.51258 0.27677 0.48330 0.16419 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C H H H H H H -0.413168 -0.250046 -0.060106 -0.132087 -0.589615 0.214458 0.209908 0.243971 0.213516 0.210651 0.352518 0.00000 5.69360305e-02 4.21553787e-01 1.70516991e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1447 1.0715 0.0000 1.0812 -33.4739 -23.9431 -34.5174 -3.6481 -0.0002 0.0008 -2.8291 6.7017 -3.8725 -3.6481 -0.0002 0.0008 12.0737 0.7368 0.0029 -8.4943 8.5056 0.0014 -5.5517 -0.4536 0.0008 0.0003 -661.5990 -65.6729 -37.6232 -33.3871 -0.0008 -5.2388 -0.0004 0.0020 -0.0020 -93.8007 -125.6161 -20.7111 0.0025 0.0005 -0.9667 0 -230.8975477 3.364E-9 2.926E-4 -2.1033818,4.9825271,-2.8791452,-2.7122548,-0.0001785,0.0005978 C01 [X(C4H6O1)] 0.056936 0.4215538 0.0000171 @ -0.000652498 -0.000261651 0.000001007 -0.000271050 0.000413887 -0.000001153 0.000228100 0.000112926 0.000001565 0.001058220 -0.000375705 -0.000001769 -0.000216176 -0.000458990 -0.000000624 -0.000115054 -0.000172981 0.000000662 -0.000105467 0.000044819 0.000000226 0.000115496 -0.000032097 0.000000222 0.000005928 0.000093922 -0.000000016 -0.000052291 -0.000012936 -0.000000078 0.000004792 0.000648807 -0.000000040 64.04220000000001 AuxInfo=1/0/N:5,3,2,4,1/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5;s5;s1;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000173173 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 64.04220000000001 0 1 AuxInfo=1/0/N:5,3,2,4,1/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5;s5;s1;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17220.inp" -scrdir="/scratch/" chk=000173173-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000173173 1 2 3 4 5 6 7 8 9 10 11 16 12 12 12 12 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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| 0.001057 0.000292 0.013056 0.004765 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.814900e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 151.1885503270 62 144 62 19 19 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 64.04220000000001 AuxInfo=1/0/N:5,3,2,4,1/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5;s5;s1;/rC:;;;;;;;;;;; 0.000000 2.467291 0.000000 3.804754 1.460100 0.000000 1.396655 1.367926 2.487517 0.000000 4.971488 2.506061 1.366774 3.751513 0.000000 2.745857 1.101726 2.194774 2.138988 2.748514 0.000000 4.099676 2.185084 1.100690 2.703025 2.127254 3.144015 0.000000 2.047121 2.173472 2.789661 1.093447 4.153306 3.135522 2.549030 0.000000 5.931605 3.496822 2.150554 4.637373 1.094583 3.838201 2.466024 4.858745 0.000000 5.178901 2.790932 2.156232 4.151712 1.096930 2.579071 3.117346 4.776157 1.867086 0.000000 0.990461 2.572355 4.025137 1.983138 5.005778 2.426801 4.551040 2.887635 6.044822 4.999055 0.000000 C4H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,3,2,4,1/CRV:1.3,2.3,3.3,4.3/rA:11OC3C3C3C3HHHHHH/rB:;s2;s1s2;s3;s2;s3;s4;s5;s5;s1;/rC:;;;;;;;;;;; 32.5345005 2.1296902 1.9988468 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= 903 NPrTT= 4588 LenC2= 886 LenP2D= 3503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 3.09D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -230.779991021303 -230.804212242514 -0.024221221211 -230.866927123191 -0.062714880677 -230.634872138324 0.232054984867 -230.871066150213 -0.236194011889 -230.897119797564 -0.026053647351 -230.897465050393 -0.000345252829 -230.897523640782 -0.000058590389 -230.897528099077 -0.000004458295 -230.897528474520 -0.000000375443 -230.897545766375 -0.000017291856 -230.897545772852 -0.000000006477 -230.897545768339 0.000000004513 -230.897545774399 -0.000000006060 -230.897545774545 -0.000000000146 -230.897545774554 -0.000000000009 -230.897545774554 0.000000000000 -230.897545775 17 2.297332731858e+02 -8.409980556140e+02 2.291786863267e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2821009. IVT= 30952 IEndB= 30952 NGot= 402653184 MDV= 400714152 LenX= 400714152 LenY= 400709867 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= 1953 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= 402653008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2791734. 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= 1953 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= 2.27D-15 2.78D-09 XBig12= 3.52D+02 1.81D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.27D-15 2.78D-09 XBig12= 6.62D+01 1.72D+00. 33 vectors produced by pass 2 Test12= 2.27D-15 2.78D-09 XBig12= 4.37D-01 1.36D-01. 33 vectors produced by pass 3 Test12= 2.27D-15 2.78D-09 XBig12= 2.59D-04 2.88D-03. 15 vectors produced by pass 4 Test12= 2.27D-15 2.78D-09 XBig12= 1.08D-08 2.10D-05. 2 vectors produced by pass 5 Test12= 2.27D-15 2.78D-09 XBig12= 7.23D-13 1.94D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 149 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.164 -7.162 42.872 0.000 0.002 20.233 221.807 -35.665 73.793 -0.002 0.004 26.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT86S 2017-09-24T01:06:18.000+02:00 -18.80330 -9.96489 -9.91086 -9.90702 -9.88927 -0.97850 -0.72801 -0.65860 -0.57383 -0.51032 -0.46827 -0.42567 -0.37084 -0.36263 -0.34350 -0.31792 -0.30670 -0.26933 -0.18370 -0.05061 0.02693 0.03037 0.09952 0.10898 0.13140 0.15435 0.16895 0.20039 0.25458 0.26860 0.26930 0.29364 0.30039 0.31674 0.35258 0.36892 0.40799 0.40880 0.44530 0.45604 0.47516 0.52768 0.56131 0.64304 0.66123 0.68888 0.78773 0.86110 0.88896 0.91283 0.97676 1.06199 1.17513 1.19799 1.27319 1.32822 1.66159 22.30454 22.47391 22.64253 22.70719 41.47375 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C H H H H H H -0.413168 -0.250044 -0.060101 -0.132087 -0.589620 0.214455 0.209906 0.243971 0.213517 0.210653 0.352517 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O C C C C -0.060651 -0.035588 0.149805 0.111884 -0.165450 0.00000 5.23146958e-02 -4.22153537e-01 -1.70883134e-05 9.41639164e+01 -7.16238877e+00 4.28717285e+01 -2.13861651e-04 1.86436976e-03 2.02329509e+01 -9.3187 0.0007 0.0009 0.0011 2.3498 32.6657 162.1624 196.0465 265.9865 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 162.1585 196.0462 265.9458 458.6063 472.1597 488.7684 652.0923 831.4587 905.8345 925.6535 943.1219 1003.1948 1061.4345 1167.6193 1219.8717 1282.3832 1296.0189 1344.6437 1432.8683 1604.7574 1656.8974 3076.4899 3090.1226 3100.1763 3178.1846 3206.9368 3566.7820 3.5262 3.2128 1.7667 3.0169 1.3319 3.5348 1.4284 1.8385 1.1891 1.2825 1.4736 1.1169 2.3728 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