Gaussian 09 GINC-KIMIK2073 CBGUSER 000107909 EM64L-G09RevD.01 1-Aug-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 78.971961 0 1 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:7POOOHHH/rB:s1;s1;s1;s2;s3;s4;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28277.inp" -scrdir="/scratch/" chk=000107909.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000107909 1 2 3 4 5 6 7 31 16 16 16 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1 0 0 0 1 1 1 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 1 1 1 2 3 4 2 3 4 5 6 7 1.6177 1.6176 1.6179 0.981 0.981 0.9809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 2 2 3 1 1 1 1 1 1 2 3 4 3 4 4 5 6 7 98.0194 98.007 98.011 110.4052 110.4039 110.3947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 3 4 2 4 2 3 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 -70.2938 -169.6135 70.2683 169.5846 -69.9894 -169.3163 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 28 100 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 7 7 7 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= 595 NPrTT= 2867 LenC2= 590 LenP2D= 2223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 54 RedAO= T EigKep= 1.05D-02 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00595 0.02692 0.08905 0.09837 0.15668 0.17023 0.21983 0.25295 0.28941 0.46654 0.48564 0.51487 0.51906 0.53111 RFO step: Lambda=-7.93613298D-07. 1 2 3 0.00183926 0.00000741 0.00000000 0.00001173 0.00000933 0.00000933 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 D5 D6 3.29732 3.37255 3.28851 1.88008 1.86871 1.87793 1.55998 1.76037 1.78789 1.95766 2.04758 2.04981 -0.07184 -1.86164 3.00576 -1.51486 0.59752 -1.00433 -0.00007 0.00029 -0.00033 -0.00012 -0.00021 -0.00001 0.00016 0.00007 0.00009 0.00003 0.00015 0.00022 0.00008 -0.00004 -0.00005 0.00005 0.00008 -0.00013 -0.00066 0.00127 0.00015 -0.00009 -0.00008 0.00007 0.00088 0.00047 -0.00051 0.00005 -0.00036 0.00021 0.00072 0.00109 -0.00070 -0.00002 -0.00066 -0.00153 -0.00052 -0.00002 -0.00077 -0.00013 -0.00037 -0.00012 -0.00046 0.00125 0.00035 0.00037 0.00119 0.00174 0.00603 0.00572 -0.00026 0.00093 0.00024 0.00036 -0.00118 0.00124 -0.00062 -0.00022 -0.00045 -0.00005 0.00040 0.00173 -0.00018 0.00043 0.00083 0.00195 0.00675 0.00680 -0.00095 0.00090 -0.00041 -0.00118 3.29614 3.37379 3.28789 1.87986 1.86826 1.87788 1.56038 1.76210 1.78771 1.95809 2.04841 2.05176 -0.06508 -1.85484 3.00480 -1.51396 0.59711 -1.00551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000332 0.000149 0.003837 0.001840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.026310e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 1 1 2 3 4 2 3 4 5 6 7 1.7449 1.7847 1.7402 0.9949 0.9889 0.9938 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 2 2 3 1 1 1 1 1 1 2 3 4 3 4 4 5 6 7 89.3805 100.862 102.4383 112.1656 117.3177 117.4457 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002 D1 D2 D3 D4 D5 3 4 2 4 2 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 -4.116 -106.6639 172.2173 -86.795 34.2353 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 78.971961 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:7POOOHHH/rB:s1;s1;s1;s2;s3;s4;/rC:;;;;;;; 0.000000 1.617723 0.000000 1.617641 2.442120 0.000000 1.617855 2.442052 2.442065 0.000000 2.164716 0.980992 2.682175 3.329338 0.000000 2.164617 2.681905 0.980980 3.329287 2.551474 0.000000 2.164659 2.679168 3.328759 0.980922 3.618868 4.144089 0.000000 8.0158058 7.2983636 4.6548460 -4.64003 -4.63992 -4.63052 -1.02076 -0.95594 -0.94750 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-0.00366 -0.31472 0.37062 -0.01088 -0.28692 0.28976 0.41987 -0.01396 -0.13758 -0.05470 0.01895 0.06369 0.06154 0.03911 -0.00680 0.01997 0.01251 0.00002 0.00009 0.00001 0.00015 0.00024 -0.00014 0.00016 -0.00028 0.07007 -0.03219 0.11510 -0.12594 -0.20929 -0.02680 0.09192 -0.02768 -0.09013 0.03532 -0.06327 -0.01737 -0.00262 -0.00185 0.11942 -0.07977 -0.10794 -0.11001 -0.00420 -0.04261 0.00639 -0.04597 -0.04562 0.08117 -0.15571 -0.10240 -0.35047 -0.04521 -0.27021 0.19547 0.32290 0.68120 -0.66624 -0.80671 -0.08997 0.08450 0.37784 0.28732 0.03568 0.02762 0.02054 -0.02263 0.00081 -0.00997 -0.01529 -0.00364 0.00014 -0.00002 -0.00060 0.00081 0.00221 -0.00200 0.00114 0.00080 0.00399 -0.01102 0.01837 -0.06306 -0.10349 -0.01977 0.06520 -0.02129 -0.06871 0.00146 -0.06944 -0.00949 0.03111 -0.43782 0.79786 -0.40017 -0.94200 -0.91657 0.44219 -0.37492 0.01177 -0.20611 0.47262 -0.01147 -0.33776 -0.26671 -0.04569 0.26382 0.00857 -0.44322 -1.47387 -0.47950 1.27141 -0.03000 -0.08045 -0.25703 0.36402 -0.31290 -0.04620 0.11552 0.11807 -0.12817 -0.00641 -0.06010 0.01450 -0.02614 0.00001 0.00001 0.00015 0.00002 0.00018 -0.00023 -0.00019 -0.00028 0.06731 -0.08248 -0.08839 -0.14384 0.12569 -0.17347 0.08182 -0.06766 0.03495 -0.06206 -0.01118 0.00626 -0.00798 -0.03026 0.12166 0.09387 -0.00938 0.14232 -0.01144 -0.04735 0.01812 0.02900 -0.04429 0.12717 0.06746 -0.02217 -0.08867 0.50206 0.13281 -0.18265 0.37426 0.69922 0.78954 -0.09012 0.58075 0.21124 -0.38251 0.26394 0.02481 -0.02812 0.04687 -0.01725 0.00604 0.00852 -0.01438 -0.00282 0.00011 -0.00026 0.00087 -0.00056 0.00187 -0.00247 -0.00066 0.00076 0.00407 -0.01558 -0.01023 -0.06852 0.06009 -0.10271 0.06815 -0.04315 0.00886 -0.03240 -0.00297 -0.00148 0.02437 -0.50082 0.81758 0.29367 -0.15685 1.32041 0.36158 -0.44357 0.05226 0.19457 0.43397 0.02097 0.10743 -0.47671 -0.24561 0.17140 0.16817 0.46158 -0.87332 -1.15490 -1.12205 -0.57008 0.48440 0.03311 -0.34112 -0.33118 -0.05844 0.00873 0.18580 -0.10420 0.02469 0.05771 0.01627 -0.02176 0.00002 0.00015 0.00000 0.00009 0.00024 0.00027 0.00009 -0.00027 0.05980 0.11823 -0.02967 -0.14796 0.06995 0.20877 0.01679 0.07302 -0.07462 -0.02908 0.00949 -0.01027 -0.00561 0.00783 0.11107 0.08307 0.15528 -0.06456 0.00485 -0.05930 0.00167 0.03523 0.01178 0.00477 0.17828 -0.10345 -0.23607 0.07947 0.43973 -0.00956 0.56320 -0.55326 0.43429 -0.59305 -0.65039 -0.47325 0.09324 0.27683 0.02279 0.00392 -0.05264 -0.02344 -0.01000 0.00001 -0.01464 -0.00381 0.00012 0.00089 -0.00032 -0.00056 0.00191 0.00189 0.00141 0.00078 0.00383 0.01511 0.00217 -0.06477 0.03010 0.11459 0.03196 0.04222 -0.03418 -0.00558 -0.00958 -0.00489 0.01869 0.03952 0.71894 0.13690 1.31264 -0.53708 0.50190 -0.59111 0.13154 -0.35482 -0.09872 -0.00030 0.18896 -0.36278 -0.06318 0.34711 0.09062 0.12565 -1.01397 1.20695 -0.50959 1.09033 -0.46723 -0.40672 -0.13186 -0.36207 -0.07021 0.08943 -0.14661 -0.10520 -0.06066 0.02389 0.01800 -0.02222 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 H 1S 2S 6 H 1S 2S 7 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S 0.74254 1.22684 0.95895 1.02469 1.06154 0.76931 1.82504 1.82471 1.83767 0.16880 0.16896 0.16378 0.46827 0.46376 0.65972 0.13419 0.12795 0.38072 1.13227 0.85954 0.93286 0.93737 1.21776 1.02433 1.25178 0.54103 0.27269 0.54136 1.13226 0.85957 0.93358 0.94301 1.09984 1.14407 1.24933 0.34150 0.45602 0.53448 1.13226 0.85958 0.93532 0.94445 1.03399 1.20776 1.24926 0.30713 0.49438 0.52933 0.48041 0.16387 0.47990 0.15731 0.47497 0.13797 -0.0282 -2.8517 2.3653 3.7051 -25.8457 -27.4128 -33.9936 7.4536 -0.0011 0.0208 3.2383 1.6712 -4.9096 7.4536 -0.0011 0.0208 3.1392 -13.2303 -15.2209 -2.9571 2.0465 -0.4650 0.0848 1.2373 -0.4786 -0.0255 -118.0830 -124.4779 -72.1427 25.0365 -1.4895 1.7704 -0.3148 0.0553 0.5287 -42.9621 -37.0381 -36.9113 0.2182 1.5108 -0.9269 0 0 0 0 0 0 0 78.971961 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:7POOOHHH/rB:s1;s1;s1;s2;s3;s4;/rC:;;;;;;; 0.000000 1.744868 0.000000 1.784675 2.482396 0.000000 1.740207 2.686499 2.747955 0.000000 2.311773 0.994898 2.273215 3.265927 0.000000 2.404742 3.432276 0.988876 3.212822 3.250909 0.000000 2.368545 2.757061 2.972445 0.993756 3.164182 3.539502 0.000000 7.1054993 5.9596886 4.1183095 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= 53 53 53 53 53 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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= 595 NPrTT= 2867 LenC2= 583 LenP2D= 2171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 54 RedAO= T EigKep= 1.42D-02 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 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= 53 53 53 53 53 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -568.099182996986 -568.060599101527 0.038583895458 -568.349087513926 -0.288488412399 -568.349307204749 -0.000219690823 -568.357489118924 -0.008181914175 -568.357512919566 -0.000023800642 -568.357524059219 -0.000011139653 -568.357524543016 -0.000000483797 -568.357539397819 -0.000014854803 -568.357539434177 -0.000000036358 -568.357539423773 0.000000010404 -568.357539439363 -0.000000015590 -568.357539439482 -0.000000000119 -568.357539439502 -0.000000000020 -568.357539439501 0.000000000001 -568.357539440 15 5.673017614788e+02 -1.733600704174e+03 4.055967879717e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2004739. IVT= 27960 IEndB= 27960 NGot= 402653184 MDV= 401521870 LenX= 401521870 LenY= 401518513 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10783285e-02 -1.12193333e+00 9.30582152e-01 1 2 3 4 5 6 7 15 8 8 8 1 1 1 0.000665351 0.018216155 0.117643558 0.035927718 -0.068709298 -0.037002471 -0.068831042 0.008750416 -0.036148541 0.030190122 0.045712344 -0.031446045 0.009240771 -0.016154303 -0.004791150 -0.015386789 0.002070256 -0.003515732 0.008193869 0.010114430 -0.004739620 0.117643558 0.039326931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -568.411535062658 -568.411604402805 -0.000069340148 -568.411588400842 0.000016001964 -568.411612757659 -0.000024356817 -568.411613132128 -0.000000374469 -568.411629167241 -0.000016035113 -568.411629193179 -0.000000025938 -568.411629171425 0.000000021754 -568.411629208605 -0.000000037180 -568.411629209330 -0.000000000725 -568.411629209422 -0.000000000091 -568.411629209423 -0.000000000002 -568.411629209 12 5.664544829648e+02 -1.706792141161e+03 3.928560274164e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2004739. IVT= 27960 IEndB= 27960 NGot= 402653184 MDV= 401521870 LenX= 401521870 LenY= 401518513 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= 1485 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 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 -76.461066 -18.787005 -18.781985 -18.779402 -6.429924 -4.647768 -4.647639 -4.640651 -0.965608 -0.919702 -0.912905 -0.596932 -0.489654 -0.477186 -0.366804 -0.342926 -0.321568 -0.292125 -0.276779 -0.263236 -0.245777 -0.045767 -0.019992 0.007664 0.070740 0.077675 0.091696 0.369246 0.396937 0.402995 0.424532 0.541182 0.548898 0.579167 0.639698 0.679286 0.707966 0.731588 0.798332 0.815641 0.838296 0.905173 0.988753 1.248210 1.282533 1.687167 4.582920 4.599356 4.618153 6.050960 41.355658 41.365834 41.515562 166.377667 106.132337 29.119674 29.118513 29.118937 15.609289 14.674855 14.675124 14.684169 2.508671 2.752204 2.780234 2.275422 1.951584 1.969131 2.073052 2.102055 2.372851 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S 0.74279 1.22647 0.96361 1.02073 1.13734 0.70272 1.82164 1.82126 1.83280 0.16939 0.16937 0.16515 0.42515 0.42337 0.58585 0.17641 0.13987 0.39214 1.13239 0.85954 0.93895 0.95477 1.17215 1.12068 1.13900 0.52895 0.44295 0.45092 1.13239 0.85957 0.93478 0.95596 1.03736 1.21236 1.17611 0.36097 0.56096 0.54594 1.13242 0.85948 0.94170 0.94674 1.19814 1.15223 1.07516 0.51392 0.50430 0.38744 0.46531 0.14226 0.47350 0.15197 0.46893 0.15376 Mulliken charges: 1 1 2 3 4 5 6 7 P O O O H H H 1.083950 -0.740294 -0.776406 -0.711526 0.392429 0.374538 0.377308 0.00000 -8.36773726e-01 2.82777484e-02 -5.22796177e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1269 0.0719 -1.3288 2.5089 -28.4670 -33.4379 -30.1682 -0.1850 -3.8228 -0.4196 2.2241 -2.7469 0.5228 -0.1850 -3.8228 -0.4196 -21.4757 9.5508 -40.8871 -6.2823 14.3249 -15.8332 0.2428 6.2896 -21.5177 -0.0405 -125.5757 -176.8717 -114.1675 -3.9108 -15.6902 -4.2971 10.2358 -12.2129 3.4238 -65.0213 -43.0748 -46.6547 -1.2007 -13.7565 -1.3326 0 -568.4116292 8.806E-9 1.944E-4 1.6535329,-2.0422351,0.3887022,-0.1375401,-2.8421427,-0.3119412 C01 [X(H3O3P1)] -0.8367737 0.0282777 -0.5227962 @ 0.000462819 0.000225750 -0.000112895 -0.000089231 -0.000022535 0.000034494 -0.000447089 0.000138359 -0.000037203 -0.000227649 -0.000360969 0.000104302 0.000094679 0.000064848 0.000073894 0.000149484 -0.000153984 -0.000104645 0.000056987 0.000108530 0.000042053 78.971961 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:7POOOHHH/rB:s1;s1;s1;s2;s3;s4;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000107909 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(H3O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 78.971961 0 1 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:7POOOHHH/rB:s1;s1;s1;s2;s3;s4;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12203.inp" -scrdir="/scratch/" chk=000107909-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 000107909 1 2 3 4 5 6 7 31 16 16 16 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1 0 0 0 1 1 1 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| 0.000481 0.000197 0.005515 0.002583 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.983452e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 179.0699752172 54 120 54 21 21 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 78.971961 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:7POOOHHH/rB:s1;s1;s1;s2;s3;s4;/rC:;;;;;;; 0.000000 1.744869 0.000000 1.784675 2.482396 0.000000 1.740207 2.686499 2.747955 0.000000 2.311773 0.994898 2.273215 3.265927 0.000000 2.404743 3.432276 0.988876 3.212823 3.250909 0.000000 2.368545 2.757061 2.972445 0.993756 3.164181 3.539502 0.000000 H3O3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 78.971961 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:7POOOHHH/rB:s1;s1;s1;s2;s3;s4;/rC:;;;;;;; 7.1054966 5.9596872 4.1183084 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= 595 NPrTT= 2867 LenC2= 583 LenP2D= 2171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 54 RedAO= T EigKep= 1.42D-02 NBF= 54 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 54 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= 53 53 53 53 53 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -568.142862735175 -568.066545592434 0.076317142741 -568.401675670234 -0.335130077800 -568.408020039705 -0.006344369471 -568.411165116553 -0.003145076848 -568.411677117941 -0.000512001389 -568.411697080714 -0.000019962773 -568.411698104552 -0.000001023837 -568.411699036428 -0.000000931877 -568.411605751285 0.000093285144 -568.411605810646 -0.000000059361 -568.411605797045 0.000000013601 -568.411605814407 -0.000000017362 -568.411605814504 -0.000000000097 -568.411605814570 -0.000000000067 -568.411605814575 -0.000000000005 -568.411605814574 0.000000000001 -568.411605815 17 5.664545335186e+02 -1.706792194205e+03 3.928560796547e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2004827. IVT= 28048 IEndB= 28048 NGot= 402653184 MDV= 401521782 LenX= 401521782 LenY= 401518425 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= 1485 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= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 402653056 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1977365. 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 2.89D-15 4.17D-09 XBig12= 6.31D+01 4.13D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.89D-15 4.17D-09 XBig12= 1.67D+01 1.37D+00. 21 vectors produced by pass 2 Test12= 2.89D-15 4.17D-09 XBig12= 5.13D-02 6.25D-02. 21 vectors produced by pass 3 Test12= 2.89D-15 4.17D-09 XBig12= 5.29D-05 1.58D-03. 14 vectors produced by pass 4 Test12= 2.89D-15 4.17D-09 XBig12= 7.89D-09 1.64D-05. 4 vectors produced by pass 5 Test12= 2.89D-15 4.17D-09 XBig12= 3.83D-13 1.25D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 102 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 33.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 36.824 0.926 34.940 -0.961 1.220 27.403 72.107 1.554 64.379 -4.007 0.850 43.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT41.400S Tue Aug 1 00:20:12 2017 -76.46107 -18.78700 -18.78198 -18.77940 -6.42992 -4.64777 -4.64764 -4.64065 -0.96561 -0.91970 -0.91290 -0.59693 -0.48965 -0.47718 -0.36680 -0.34292 -0.32157 -0.29212 -0.27678 -0.26323 -0.24577 -0.04576 -0.01999 0.00767 0.07074 0.07768 0.09170 0.36923 0.39696 0.40305 0.42454 0.54119 0.54890 0.57916 0.63970 0.67929 0.70796 0.73159 0.79833 0.81565 0.83830 0.90517 0.98876 1.24821 1.28252 1.68718 4.58292 4.59938 4.61818 6.05096 41.35566 41.36584 41.51556 166.37767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 P O O O H H H 1.084052 -0.740320 -0.776445 -0.711562 0.392439 0.374533 0.377303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 P O O O 1.084052 -0.347881 -0.401911 -0.334259 0.00000 -5.39134199e-01 -7.55927248e-01 3.34939005e-01 3.68237416e+01 9.25677587e-01 3.49398620e+01 -9.61471143e-01 1.22007287e+00 2.74025015e+01 -13.5264 -0.0025 0.0015 0.0029 7.0887 10.4751 141.8315 275.7416 305.4289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 141.8277 275.7399 305.4245 339.2164 384.7687 427.4798 636.8931 674.7197 689.7037 948.7299 976.5843 1030.2516 3543.5320 3547.3956 3618.1772 2.7579 2.9093 1.3736 4.2445 1.0617 1.5104 13.8013 8.0229 10.1952 1.1329 1.2376 1.2395 1.0650 1.0656 1.0666 0.0327 0.1303 0.0755 0.2878 0.0926 0.1626 3.2984 2.1519 2.8574 0.6008 0.6954 0.7751 7.8791 7.9006 8.2270 72.6554 95.9352 67.3290 65.6286 55.5823 189.8290 156.2730 189.7453 166.1027 55.1482 85.7941 57.0985 51.0803 21.6692 34.1980 15 8 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5.95969 4.11831 104915.2 204.06 396.73 439.44 488.06 553.60 615.05 916.35 970.77 992.33 1365.01 1405.09 1482.30 5098.35 5103.90 5205.74 0.039960 0.045795 0.046739 0.011424 -568.371646 -568.365811 -568.364866 -568.400182 28.737 19.633 74.327 0.000 0.000 0.000 0.889 2.981 39.126 0.889 2.981 25.025 26.960 13.671 10.176 1 0.615 1.911 2.779 2 0.677 1.718 1.560 3 0.696 1.663 1.387 4 0.719 1.597 1.216 5 0.754 1.503 1.020 6 0.789 1.410 0.867 0.556180e-05 -5.254785 -12.099589 0.133516e+14 13.125533 30.222657 0.290056e-17 -17.537518 -40.381627 1 0.143297e+01 0.156237 0.359750 2 0.698815e+00 -0.155638 -0.358369 3 0.620750e+00 -0.207083 -0.476827 4 0.547665e+00 -0.261485 -0.602092 5 0.468335e+00 -0.329444 -0.758572 6 0.408395e+00 -0.388919 -0.895519 0.696306e+01 0.842800 1.940618 1 0.201770e+01 0.304856 0.701957 2 0.135927e+01 0.133305 0.306947 3 0.129708e+01 0.112965 0.260113 4 0.124158e+01 0.093974 0.216383 5 0.118508e+01 0.073748 0.169812 6 0.114559e+01 0.059029 0.135920 0.100000e+01 0.000000 0.000000 0.291765e+08 7.465033 17.188873 0.657204e+05 4.817700 11.093165 000107909 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3703 -1.9214 0.8513 2.5088 -32.8529 -30.0307 -27.8700 1.6612 1.9738 2.0662 -2.6017 0.2205 2.3812 1.6612 1.9738 2.0662 -9.7711 -21.1458 10.0518 -6.7470 4.4040 6.2526 3.5383 2.2105 0.5772 -3.2988 -195.2020 -138.6811 -68.7114 0.8744 5.8418 17.4075 1.9599 7.0555 1.8867 -47.3064 -32.3591 -35.9383 5.2837 -2.9391 -2.7342 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -568.4116058 4.575E-9 1.972E-4 0.0399601 0.0457953 C01 [X(H3O3P1)] -0.8368146 0.028298 -0.5227011 1.3504831 0.1276053 -0.057837 0.275543 1.5067581 -0.0741798 0.0307648 -0.0428071 1.1809981 -0.525415 0.1853245 0.1629535 0.14946 -1.0072402 0.0482544 0.2696567 -0.2495805 -0.6140828 -0.8800192 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