Gaussian 09 GINC-KIMIK2030 CBGUSER 000196996 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 93.98166419999998 0 1 AuxInfo=1/0/N:5,2,3,4,1/CRV:4.1,5.4/rA:9P4FOO1CHHHH/rB:s1;s1;s1;s1;s5;s5;s5;s3;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8194.inp" -scrdir="/scratch/" chk=000196996.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 000196996 1 2 3 4 5 6 7 8 9 31 19 16 16 12 1 1 1 1 30.9737634 18.9984033 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 3 5 5 5 2 3 4 5 9 6 7 8 1.5487 1.6548 1.4705 1.8388 0.993 1.1022 1.1003 1.1013 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 2 2 2 3 3 4 1 1 1 1 6 6 7 1 1 1 1 1 1 3 5 5 5 5 5 5 3 4 5 4 5 5 9 6 7 8 7 8 8 97.7085 111.3024 105.1011 115.961 102.0143 121.623 116.7901 111.5676 112.0537 111.2296 107.4959 107.1616 107.0676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 9 9 9 6 7 8 6 7 8 6 7 8 -91.1306 27.1411 161.5564 -71.5332 49.059 168.8674 29.9727 150.5649 -89.6267 161.0177 -78.3902 41.4182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 100 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 9 9 9 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= 4394 LenC2= 886 LenP2D= 3242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 8.62D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.01164 0.05929 0.06046 0.06542 0.10666 0.14913 0.15727 0.16114 0.16545 0.18306 0.18632 0.24947 0.26202 0.33426 0.33573 0.33801 0.34056 0.40027 0.49305 0.70346 RFO step: Lambda=-3.21773350D-07. 1 2 3 0.00167359 0.00000299 0.00000000 0.00000372 0.00000187 0.00000187 R1 R2 R3 R4 R5 R6 R7 R8 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 3.29681 3.24798 2.98832 3.47614 1.87182 2.07776 2.07892 2.07856 1.77284 1.95582 1.76509 2.03836 1.76425 2.11798 2.02185 1.90088 1.89744 1.90911 1.91734 1.92055 1.91825 -1.50114 0.63168 2.96789 -0.96777 1.12102 -3.06741 0.85256 2.94136 -1.24707 3.14040 -1.05399 1.04077 -0.00002 0.00008 0.00035 0.00003 0.00007 -0.00002 0.00001 0.00000 -0.00007 -0.00003 0.00008 0.00000 0.00005 -0.00003 -0.00006 0.00001 0.00006 0.00000 -0.00002 -0.00002 -0.00003 0.00010 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00081 0.00012 0.00090 0.00049 0.00016 -0.00006 -0.00008 0.00001 -0.00066 -0.00025 0.00122 0.00015 -0.00004 -0.00036 -0.00037 0.00037 0.00026 -0.00037 0.00016 -0.00018 -0.00022 0.00449 0.00381 0.00340 0.00036 0.00091 0.00058 -0.00004 0.00052 0.00018 -0.00014 0.00041 0.00008 0.00016 0.00020 0.00000 -0.00032 0.00000 0.00001 0.00010 0.00002 0.00006 -0.00003 -0.00008 0.00014 0.00007 -0.00015 -0.00002 -0.00010 0.00011 0.00000 -0.00001 0.00002 -0.00001 0.00154 0.00163 0.00160 -0.00127 -0.00128 -0.00123 -0.00121 -0.00122 -0.00117 -0.00106 -0.00107 -0.00102 -0.00065 0.00032 0.00090 0.00017 0.00016 -0.00006 0.00002 0.00003 -0.00060 -0.00028 0.00113 0.00030 0.00003 -0.00051 -0.00040 0.00026 0.00037 -0.00038 0.00015 -0.00016 -0.00023 0.00604 0.00543 0.00499 -0.00091 -0.00037 -0.00065 -0.00125 -0.00070 -0.00099 -0.00120 -0.00065 -0.00094 3.29615 3.24830 2.98922 3.47631 1.87198 2.07771 2.07894 2.07859 1.77224 1.95554 1.76623 2.03866 1.76429 2.11747 2.02145 1.90114 1.89781 1.90873 1.91748 1.92039 1.91802 -1.49510 0.63710 2.97288 -0.96869 1.12065 -3.06806 0.85132 2.94066 -1.24806 3.13921 -1.05464 1.03983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000351 0.000073 0.005252 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.775002e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 1 3 5 5 5 2 3 4 5 9 6 7 8 1.7446 1.7188 1.5813 1.8395 0.9905 1.0995 1.1001 1.0999 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 3 3 4 1 1 1 1 6 6 7 1 1 1 1 1 1 3 5 5 5 5 5 5 3 4 5 4 5 5 9 6 7 8 7 8 8 101.5763 112.0601 101.1325 116.7893 101.0843 121.3515 115.8433 108.9122 108.7154 109.3837 109.8553 110.0395 109.9076 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 2 4 5 2 2 2 3 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 9 9 9 6 7 8 6 7 8 6 7 -86.0091 36.1924 170.0475 -55.4494 64.2298 -175.7497 48.8483 168.5275 -71.452 179.9318 -60.389 -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 1 0 0 0 0 0 0 0 0 0 93.98166419999998 AuxInfo=1/0/N:5,2,3,4,1/CRV:4.1,5.4/rA:9P4FOO1CHHHH/rB:s1;s1;s1;s1;s5;s5;s5;s3;/rC:;;;;;;;;; 0.000000 1.548698 0.000000 1.654810 2.413374 0.000000 1.470542 2.493130 2.651686 0.000000 1.838795 2.695076 2.717783 2.894694 0.000000 2.466983 3.053569 2.737874 3.759831 1.102187 0.000000 2.472090 2.885911 3.643642 3.351483 1.100316 1.776150 0.000000 2.461838 3.643741 3.212306 3.121821 1.101311 1.773144 1.770566 0.000000 2.281607 2.920846 0.993001 2.826510 3.636068 3.727358 4.540389 4.037892 0.000000 4.4417570 4.0158110 3.8332147 -6.50278 -4.72022 -4.71850 -4.71537 -1.16659 -0.98849 -0.93762 -0.70936 -0.58907 -0.50896 -0.46453 -0.42904 -0.40300 -0.40091 -0.38693 -0.36482 -0.32862 -0.31042 -0.27028 -0.26669 -0.01161 0.01561 0.03966 0.07691 0.08733 0.10597 0.15283 0.17497 0.23707 0.24043 0.25054 0.36757 0.41594 0.45615 0.48684 0.58045 0.60037 0.65035 0.69294 0.73933 0.78750 0.83225 0.85693 0.87925 0.91474 0.96986 1.02118 1.04348 1.06082 1.35362 1.49916 1.83133 4.58700 4.62263 4.68426 6.13722 22.53355 41.41264 41.50570 52.91800 166.49889 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 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 -76.52337 -24.29420 -18.80263 -18.74790 -9.93521 -6.50278 -4.72022 -4.71850 -4.71537 -1.16659 -0.98849 -0.93762 -0.70936 -0.58907 -0.50896 -0.46453 -0.42904 -0.40300 -0.40091 -0.38693 -0.36482 -0.32862 -0.31042 -0.27028 -0.26669 -0.01161 0.01561 0.03966 0.07691 0.08733 0.10597 0.15283 0.17497 0.23707 0.24043 0.25054 0.36757 0.41594 0.45615 0.48684 0.58045 0.60037 0.65035 0.69294 0.73933 0.78750 0.83225 0.85693 0.87925 0.91474 0.96986 1.02118 1.04348 1.06082 1.35362 1.49916 1.83133 4.58700 4.62263 4.68426 6.13722 22.53355 41.41264 41.50570 52.91800 166.49889 0.39763 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0.00002 0.00006 0.00017 0.00015 0.00009 0.00031 0.00003 0.00000 0.00016 0.00920 0.10721 -0.07562 -0.05685 -0.17608 -0.14201 0.03211 0.02224 -0.07100 -0.05617 -0.10314 -0.02520 -0.06537 0.02066 0.00754 -0.00029 0.13484 -0.07111 -0.09867 0.03935 -0.14048 0.05782 0.00983 0.02097 -0.00131 -0.01429 -0.08339 -0.06690 0.09071 0.02272 -0.01578 -0.00440 0.20567 -0.08163 0.36622 0.21083 -0.45393 -0.57582 0.77135 -0.01213 0.10949 0.67292 -0.01265 0.26389 -0.21884 -0.23773 -0.33794 0.25621 0.01276 -0.01746 -0.00942 -0.02719 -0.00375 -0.01138 -0.01821 -0.00637 -0.00452 0.00008 -0.00037 0.00078 -0.00013 0.00029 0.00136 -0.00078 -0.00050 0.00165 -0.00232 0.01692 -0.00626 -0.02267 -0.07112 -0.08118 0.02689 0.00105 -0.04133 -0.01287 -0.04924 -0.00208 -0.04028 0.02616 0.02269 0.01253 0.73983 -0.26035 -0.72247 0.88819 -0.73093 0.40898 0.05434 -0.26202 -0.00935 0.04491 0.02002 -0.46829 0.33340 0.01143 -0.07907 0.11130 -0.07266 -0.00745 0.20636 -0.63344 1.59069 -0.16237 -1.01621 0.22669 0.09601 -0.27541 0.07675 0.37887 0.23319 -0.14961 -0.14432 -0.31899 0.11735 -0.03896 -0.06743 -0.07359 -0.01044 -0.03794 -0.00452 0.03525 -0.01496 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 0.74221 1.22738 0.95233 1.02889 1.05838 0.13791 1.83467 1.83205 1.82991 0.16350 0.16528 0.16581 0.63371 0.57964 0.55034 0.29865 0.16996 0.23824 1.13091 0.86142 1.00953 0.95133 1.34060 1.37276 1.25106 0.49912 0.51676 0.43768 1.13225 0.85963 0.92833 0.94293 1.15346 1.12490 1.20400 0.44646 0.44188 0.47713 1.13253 0.85917 0.95806 0.98363 1.15667 1.10055 1.14506 0.44425 0.38463 0.45052 1.17408 0.81442 0.71368 0.82818 0.86657 0.96522 0.95381 0.16998 0.23474 0.23475 0.49690 0.21363 0.49923 0.22075 0.49861 0.21843 0.46215 0.12876 -2.4509 -1.3560 -0.0959 2.8026 -32.4400 -40.8815 -36.6803 -5.6422 -3.1954 4.2974 4.2273 -4.2143 -0.0130 -5.6422 -3.1954 4.2974 0.7600 -6.1753 -1.6484 1.3213 -5.3780 -1.0946 1.4562 -4.0689 3.8476 7.2035 -212.2325 -180.8165 -139.3501 -5.7183 11.0441 -9.5928 5.3535 5.0873 7.5339 -60.1216 -56.3657 -48.0509 4.6879 -0.7988 -9.2106 0 0 0 0 0 0 0 0 0 93.98166419999998 AuxInfo=1/0/N:5,2,3,4,1/CRV:4.1,5.4/rA:9P4FOO1CHHHH/rB:s1;s1;s1;s1;s5;s5;s5;s3;/rC:;;;;;;;;; 0.000000 1.744595 0.000000 1.718758 2.683504 0.000000 1.581349 2.759815 2.811551 0.000000 1.839495 2.768862 2.748371 2.985182 0.000000 2.429761 2.899502 2.828437 3.850594 1.099505 0.000000 2.427478 2.976986 3.706806 3.257383 1.100118 1.800231 0.000000 2.436520 3.742705 3.038798 3.263145 1.099928 1.802106 1.801154 0.000000 2.327988 3.123594 0.990527 2.992413 3.673474 3.808754 4.575224 3.923454 0.000000 3.8157458 3.6513263 3.5723384 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= 65 65 65 65 65 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 4394 LenC2= 884 LenP2D= 3205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 9.45D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 65 65 65 65 65 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -631.290654163547 -631.164595109966 0.126059053581 -631.467985753044 -0.303390643078 -631.559400149542 -0.091414396499 -631.629215100736 -0.069814951193 -631.633533758212 -0.004318657476 -631.634236193686 -0.000702435473 -631.634281384313 -0.000045190627 -631.634283018471 -0.000001634158 -631.634309165784 -0.000026147313 -631.634309116658 0.000000049126 -631.634309188694 -0.000000072036 -631.634309215124 -0.000000026430 -631.634309216519 -0.000000001396 -631.634309216573 -0.000000000053 -631.634309216575 -0.000000000002 -631.634309216576 -0.000000000001 -631.634309217 17 6.301886050434e+02 -2.037151965612e+03 5.055598880693e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3363806. IVT= 32428 IEndB= 32428 NGot= 939524096 MDV= 937046303 LenX= 937046303 LenY= 937041506 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.64249565e-01 -5.33483080e-01 -3.77402870e-02 1 2 3 4 5 6 7 8 9 15 9 8 8 6 1 1 1 1 -0.108814066 -0.038861635 -0.032817894 0.052456121 -0.027807400 0.115559944 0.002846175 -0.032388923 -0.025836456 0.056037613 0.099946888 -0.059617835 -0.012043082 -0.000377719 0.002554426 0.005187123 -0.001324213 -0.000384624 0.004821837 0.001658791 0.001040827 0.004425400 0.000170856 -0.002651949 -0.004917123 -0.001016646 0.002153562 0.115559944 0.043024273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.670969773001 -631.671004502086 -0.000034729085 -631.670987058337 0.000017443750 -631.671007096390 -0.000020038053 -631.671007996028 -0.000000899638 -631.671008009486 -0.000000013458 -631.671008012803 -0.000000003317 -631.671008012813 -0.000000000010 -631.671008012819 -0.000000000007 -631.671008013 9 6.293727572139e+02 -2.008477763596e+03 4.919150221534e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3363806. IVT= 32428 IEndB= 32428 NGot= 939524096 MDV= 937046303 LenX= 937046303 LenY= 937041506 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -76.525143 -24.271874 -18.818908 -18.768728 -9.945375 -6.495893 -4.713323 -4.712631 -4.709767 -1.080796 -0.977673 -0.906312 -0.717526 -0.584409 -0.488595 -0.440428 -0.423341 -0.410815 -0.390632 -0.365139 -0.341666 -0.329232 -0.313115 -0.266321 -0.262160 -0.066692 -0.022177 0.011359 0.051094 0.065528 0.094857 0.140304 0.150490 0.229472 0.232830 0.242421 0.361422 0.399602 0.430070 0.477103 0.584059 0.604306 0.672819 0.701098 0.723999 0.774575 0.838402 0.846154 0.890958 0.898377 0.962986 1.017838 1.027107 1.047153 1.320240 1.434586 1.782870 4.572203 4.592928 4.651583 6.090826 22.521903 41.378671 41.451225 52.884904 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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 0.74230 1.22726 0.95413 1.02767 1.07255 0.22188 1.83312 1.82906 1.82679 0.16398 0.16566 0.16612 0.60805 0.54666 0.51510 0.30828 0.18051 0.27309 1.13106 0.86137 1.01741 0.96009 1.34932 1.35692 1.18480 0.52839 0.53399 0.47490 1.13237 0.85953 0.93811 0.95353 1.12811 1.11990 1.18884 0.42449 0.45890 0.47850 1.13276 0.85902 0.97112 1.00551 1.14779 1.02135 1.13417 0.46446 0.38955 0.47129 1.17412 0.81440 0.71918 0.82303 0.84651 0.97003 0.95792 0.15777 0.22861 0.23236 0.49760 0.21243 0.49828 0.21810 0.49865 0.21726 0.46616 0.12783 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 P F O O C H H H H 1.337805 -0.398263 -0.682287 -0.597036 -0.923915 0.289968 0.283620 0.284095 0.406013 0.00000 -1.03307379e+00 -5.67018536e-01 -2.63782661e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6258 -1.4412 -0.6705 3.0694 -32.6911 -40.7910 -37.6900 -5.9239 -3.8435 4.0872 4.3663 -3.7336 -0.6327 -5.9239 -3.8435 4.0872 1.6177 -8.4418 -4.8521 1.4250 -5.8394 -1.8767 1.6829 -3.0743 3.5797 7.5759 -214.7520 -192.5216 -167.5229 -9.1878 9.4295 -14.9211 5.9002 1.1743 7.5903 -63.3839 -59.7516 -53.8359 4.9853 -3.7051 -9.9458 0 -631.671008 8.355E-9 1.027E-4 3.2462066,-2.7758423,-0.4703643,-4.4043076,-2.8575758,3.0387096 C01 [X(C1H4F1O2P1)] -1.0330738 -0.5670185 -0.2637827 @ -0.000190139 -0.000226500 0.000194486 0.000043699 -0.000001694 -0.000044774 -0.000084198 -0.000057361 -0.000055869 0.000162988 0.000277079 -0.000138928 0.000032162 0.000007645 0.000011507 -0.000017770 0.000016371 -0.000029791 -0.000041064 0.000001971 0.000004555 -0.000006787 0.000017047 0.000002525 0.000101108 -0.000034557 0.000056289 93.98166419999998 AuxInfo=1/0/N:5,2,3,4,1/CRV:4.1,5.4/rA:9P4FOO1CHHHH/rB:s1;s1;s1;s1;s5;s5;s5;s3;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000196996 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(CH4FO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 93.98166419999998 0 1 AuxInfo=1/0/N:5,2,3,4,1/CRV:4.1,5.4/rA:9P4FOO1CHHHH/rB:s1;s1;s1;s1;s5;s5;s5;s3;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31754.inp" -scrdir="/scratch/" chk=000196996-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 000196996 1 2 3 4 5 6 7 8 9 31 19 16 16 12 1 1 1 1 30.9737634 18.9984033 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 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 (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| 0.000253 0.000103 0.016714 0.007375 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.911677e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 255.5189616366 66 148 66 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 93.98166419999998 AuxInfo=1/0/N:5,2,3,4,1/CRV:4.1,5.4/rA:9P4FOO1CHHHH/rB:s1;s1;s1;s1;s5;s5;s5;s3;/rC:;;;;;;;;; 0.000000 1.744595 0.000000 1.718758 2.683505 0.000000 1.581348 2.759815 2.811551 0.000000 1.839495 2.768862 2.748372 2.985182 0.000000 2.429761 2.899502 2.828437 3.850593 1.099504 0.000000 2.427479 2.976986 3.706807 3.257383 1.100118 1.800230 0.000000 2.436520 3.742706 3.038798 3.263145 1.099929 1.802106 1.801154 0.000000 2.327988 3.123594 0.990526 2.992412 3.673474 3.808754 4.575224 3.923454 0.000000 CH4FO2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 93.98166419999998 AuxInfo=1/0/N:5,2,3,4,1/CRV:4.1,5.4/rA:9P4FOO1CHHHH/rB:s1;s1;s1;s1;s5;s5;s5;s3;/rC:;;;;;;;;; 3.8157451 3.6513261 3.5723377 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= 4394 LenC2= 884 LenP2D= 3205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 9.45D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 65 65 65 65 65 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -631.312036124728 -631.376249772201 -0.064213647473 -631.211241841515 0.165007930686 -631.132708108500 0.078533733015 -631.668685617019 -0.535977508518 -631.669450036094 -0.000764419076 -631.670906018701 -0.001455982607 -631.670962791521 -0.000056772821 -631.670965933346 -0.000003141825 -631.670966421736 -0.000000488389 -631.670991856446 -0.000025434710 -631.670991811020 0.000000045425 -631.670991862091 -0.000000051071 -631.670991894858 -0.000000032767 -631.670991895842 -0.000000000985 -631.670991895855 -0.000000000013 -631.670991895856 -0.000000000001 -631.670991895860 -0.000000000003 -631.670991896 18 6.293728254297e+02 -2.008477866659e+03 4.919150876968e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3363914. IVT= 32536 IEndB= 32536 NGot= 939524096 MDV= 937046195 LenX= 937046195 LenY= 937041398 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= 2211 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 939523936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3332559. 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 3.42D-15 3.33D-09 XBig12= 5.66D+01 3.24D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.42D-15 3.33D-09 XBig12= 1.46D+01 1.02D+00. 27 vectors produced by pass 2 Test12= 3.42D-15 3.33D-09 XBig12= 5.99D-02 7.94D-02. 27 vectors produced by pass 3 Test12= 3.42D-15 3.33D-09 XBig12= 2.01D-05 8.87D-04. 19 vectors produced by pass 4 Test12= 3.42D-15 3.33D-09 XBig12= 2.71D-09 1.16D-05. 3 vectors produced by pass 5 Test12= 3.42D-15 3.33D-09 XBig12= 2.44D-13 1.13D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 130 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 39.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 43.192 0.678 39.680 2.056 2.546 35.368 69.726 11.300 77.728 12.266 12.535 70.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT77.800S 2017-10-30T21:12:50.000+01:00 -76.52514 -24.27187 -18.81891 -18.76873 -9.94537 -6.49589 -4.71332 -4.71263 -4.70977 -1.08079 -0.97768 -0.90631 -0.71752 -0.58441 -0.48860 -0.44043 -0.42334 -0.41081 -0.39063 -0.36513 -0.34166 -0.32923 -0.31312 -0.26632 -0.26216 -0.06669 -0.02218 0.01136 0.05109 0.06552 0.09486 0.14031 0.15049 0.22948 0.23284 0.24242 0.36140 0.39956 0.43005 0.47707 0.58406 0.60431 0.67280 0.70109 0.72400 0.77458 0.83841 0.84615 0.89098 0.89838 0.96298 1.01784 1.02711 1.04715 1.32023 1.43458 1.78282 4.57225 4.59293 4.65158 6.09084 22.52191 41.37867 41.45122 52.88491 166.43300 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 P F O O C H H H H 1.337672 -0.398250 -0.682246 -0.597024 -0.923767 0.289935 0.283593 0.284073 0.406015 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 P F O O C 1.337672 -0.398250 -0.276232 -0.597024 -0.066165 0.00000 8.76223346e-01 7.94629963e-01 -2.43109606e-01 4.31917038e+01 6.77550095e-01 3.96802269e+01 2.05647438e+00 2.54640642e+00 3.53679688e+01 -15.4773 -14.1575 -0.0017 -0.0012 0.0014 6.5804 156.0646 203.6060 226.7226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 156.0582 203.6022 226.7221 287.1421 306.4735 336.0645 365.6118 619.9166 706.4089 745.2017 953.7364 984.5887 1009.4493 1100.8446 1365.3358 1433.4187 1435.3236 3033.4437 3154.6990 3158.9629 3605.5456 1.0454 3.4734 4.4670 2.5299 5.5940 7.0068 1.7792 9.0818 9.1114 5.2192 1.5355 1.3778 1.3048 4.8521 1.1609 1.0432 1.0415 1.0321 1.1022 1.1025 1.0663 0.0150 0.0848 0.1353 0.1229 0.3096 0.4662 0.1401 2.0563 2.6789 1.7077 0.8229 0.7869 0.7834 3.4644 1.2750 1.2629 1.2642 5.5955 6.4630 6.4823 8.1671 0.6971 7.1724 7.1564 12.6534 26.8717 61.7941 146.5599 40.1671 138.1424 144.1612 10.1243 43.2115 45.1159 182.7485 24.5836 15.7396 10.9892 0.0168 0.2362 0.1627 71.4497 15 9 8 8 6 1 1 1 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.01 0.00 -0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.08 -0.42 0.36 -0.08 -0.13 -0.58 -0.01 0.55 0.15 0.00 0.01 0.06 -0.01 0.01 -0.02 0.21 -0.09 -0.03 -0.08 0.00 -0.14 -0.15 0.11 0.02 0.02 -0.01 0.23 -0.11 -0.12 0.42 -0.04 -0.04 0.20 0.25 0.12 0.32 -0.09 -0.09 -0.62 0.00 0.04 -0.01 0.11 0.16 0.03 -0.24 -0.02 0.14 0.13 0.04 -0.16 0.00 -0.28 0.00 0.21 -0.42 0.01 -0.30 -0.40 0.01 0.10 -0.37 0.00 -0.28 -0.22 -0.07 0.02 0.02 0.12 -0.06 -0.11 0.09 -0.04 0.01 -0.11 0.08 0.11 -0.03 -0.01 -0.02 -0.13 0.20 -0.02 -0.26 0.00 -0.03 -0.24 -0.27 -0.03 -0.19 -0.05 -0.09 -0.79 -0.03 0.18 -0.01 0.00 -0.22 -0.10 -0.05 0.22 -0.11 0.15 -0.17 0.19 -0.04 -0.13 0.02 0.19 -0.24 -0.02 -0.38 -0.26 0.12 0.10 -0.32 0.00 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