Gaussian 09 GINC-KIMIK2075 CBGUSER 000148260 EM64L-G09RevD.01 23-Jul-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 178.46716099999992 0 1 AuxInfo=1/0/N:10,7,8,9,1,6,3,4,5,2/E:(2,3)(7,8)/CRV:1.3,4.3,6.1,10.4/rA:18ClP4OOOO1CCC3C3HHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s1s5;s9;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16910.inp" -scrdir="/scratch/" chk=000148260.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 000148260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 2 3 4 5 7 7 7 8 8 8 9 10 10 9 3 4 5 6 7 8 9 11 12 13 14 15 16 10 17 18 1.731 1.6213 1.6206 1.6171 1.5026 1.4174 1.417 1.3817 1.0929 1.0924 1.0929 1.0927 1.0931 1.0926 1.3372 1.0851 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 3 3 3 4 4 5 2 2 2 3 3 3 11 11 12 4 4 4 14 14 15 1 1 5 9 9 17 2 2 2 2 2 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 4 5 6 5 6 6 7 8 9 11 12 13 12 13 13 14 15 16 15 16 16 5 10 10 17 18 18 104.2067 103.5948 113.8148 103.8978 115.1341 114.8214 120.0372 118.4249 126.3941 108.5709 110.6672 110.0001 108.8376 108.8381 109.884 110.4469 109.7676 108.7045 109.8051 109.0417 109.0449 121.1935 119.154 119.6525 121.9632 120.7225 117.3143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 4 5 6 3 5 6 3 4 6 2 2 2 2 2 2 2 2 1 1 5 5 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 9 9 9 9 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 10 10 10 10 7 7 7 8 8 8 9 9 9 11 12 13 14 15 16 1 10 17 18 17 18 -53.8003 54.6289 179.9965 -65.365 -173.5702 60.0051 -175.2814 -66.6217 59.9996 177.2916 57.8995 -63.7105 59.4503 -61.7636 179.0434 0.0893 179.9974 -0.0413 179.9475 -179.9513 0.0375 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 75 108 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 18 18 18 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= 3570 NPrTT= 17252 LenC2= 3328 LenP2D= 10827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.80D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00101 0.00247 0.00393 0.00737 0.01386 0.02910 0.03137 0.04856 0.10215 0.10508 0.10867 0.10923 0.11409 0.11889 0.14032 0.15583 0.15800 0.15978 0.16001 0.16133 0.16199 0.16585 0.17168 0.18189 0.20030 0.22333 0.24091 0.24933 0.25466 0.29602 0.31802 0.34464 0.34499 0.34509 0.34544 0.34712 0.35056 0.35402 0.35532 0.38322 0.42423 0.43540 0.45715 0.46833 0.52375 0.59245 0.77335 RFO step: Lambda=-1.58965939D-08. 1 2 3 0.00191259 0.00000253 0.00000000 0.00000169 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.49186 3.21431 3.26200 3.39525 2.97764 2.80828 2.81392 2.60758 2.07757 2.08519 2.08416 2.08441 2.08409 2.07791 2.54818 2.06071 2.06648 1.83113 1.70377 1.99562 1.77455 2.05499 2.05578 2.11216 2.07133 2.16798 1.81457 1.92769 1.92311 1.93123 1.92963 1.93440 1.93348 1.92259 1.81536 1.92373 1.93328 1.93309 2.00542 2.10483 2.17053 2.11574 2.08799 2.07921 -0.85141 0.96887 -3.12878 -2.40686 2.10913 -0.16472 -2.63660 -0.76863 1.50473 3.10738 1.03524 -1.10775 0.94161 -1.19146 3.01946 -0.86059 2.35539 -0.04493 3.12071 3.01827 -0.09927 -0.00001 0.00000 -0.00002 -0.00002 0.00006 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00030 -0.00027 0.00007 -0.00013 -0.00001 0.00005 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00016 -0.00004 -0.00008 -0.00012 -0.00007 0.00015 0.00014 0.00033 0.00011 0.00000 0.00003 0.00003 -0.00003 0.00001 -0.00003 0.00006 -0.00016 0.00014 -0.00006 -0.00001 0.00004 -0.00002 0.00009 -0.00007 0.00000 -0.00004 0.00004 -0.00065 -0.00075 -0.00063 0.00087 0.00091 0.00085 -0.00029 -0.00015 -0.00023 0.00044 0.00046 0.00047 -0.00366 -0.00352 -0.00356 0.00104 0.00102 0.00001 0.00003 0.00002 0.00005 -0.00005 0.00005 0.00005 -0.00011 -0.00001 0.00006 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00014 0.00004 -0.00006 -0.00010 -0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00002 -0.00003 0.00006 -0.00001 -0.00002 -0.00001 -0.00010 0.00006 0.00007 0.00001 -0.00003 -0.00001 0.00007 -0.00001 -0.00006 -0.00002 0.00001 0.00001 -0.00041 -0.00047 -0.00047 0.00164 0.00159 0.00167 0.00015 0.00029 0.00020 0.00074 0.00076 0.00075 -0.00020 -0.00018 -0.00024 0.00064 0.00070 0.00000 0.00003 -0.00005 -0.00002 -0.00008 0.00004 -0.00025 -0.00039 0.00006 -0.00006 -0.00004 0.00005 0.00001 0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00030 0.00000 -0.00014 -0.00022 -0.00008 0.00016 0.00013 0.00032 0.00018 0.00002 -0.00001 0.00009 -0.00005 -0.00001 -0.00004 -0.00004 -0.00010 0.00022 -0.00006 -0.00004 0.00003 0.00005 0.00008 -0.00013 -0.00002 -0.00003 0.00004 -0.00106 -0.00122 -0.00110 0.00251 0.00250 0.00252 -0.00013 0.00014 -0.00003 0.00118 0.00122 0.00122 -0.00386 -0.00370 -0.00380 0.00168 0.00171 0.00001 0.00006 -0.00003 0.00003 3.49178 3.21435 3.26175 3.39486 2.97770 2.80821 2.81387 2.60763 2.07757 2.08521 2.08415 2.08444 2.08409 2.07792 2.54817 2.06070 2.06648 1.83144 1.70376 1.99548 1.77434 2.05491 2.05595 2.11228 2.07165 2.16816 1.81459 1.92768 1.92320 1.93118 1.92962 1.93436 1.93345 1.92249 1.81558 1.92367 1.93324 1.93311 2.00547 2.10490 2.17040 2.11572 2.08796 2.07925 -0.85247 0.96765 -3.12988 -2.40435 2.11162 -0.16220 -2.63673 -0.76849 1.50469 3.10856 1.03647 -1.10654 0.93775 -1.19515 3.01566 -0.85891 2.35710 -0.04492 3.12078 3.01824 -0.09925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.007749 0.001912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.163778e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 2 3 4 5 7 7 7 8 8 8 9 10 10 9 3 4 5 6 7 8 9 11 12 13 14 15 16 10 17 18 1.8478 1.7009 1.7262 1.7967 1.5757 1.4861 1.4891 1.3799 1.0994 1.1034 1.1029 1.103 1.1029 1.0996 1.3484 1.0905 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 3 3 3 4 4 5 2 2 2 3 3 3 11 11 12 4 4 4 14 14 15 1 1 5 9 9 17 2 2 2 2 2 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 4 5 6 5 6 6 7 8 9 11 12 13 12 13 13 14 15 16 15 16 16 5 10 10 17 18 18 104.9163 97.6187 114.3408 101.6744 117.7423 117.7877 121.0177 118.6784 124.2162 103.9675 110.4486 110.1864 110.6511 110.5597 110.8328 110.7804 110.156 104.0125 110.2215 110.7687 110.7578 114.9022 120.5977 124.3622 121.2231 119.6332 119.1297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 4 5 6 3 5 6 3 4 6 2 2 2 2 2 2 2 2 1 1 5 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 9 9 9 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 10 10 10 7 7 7 8 8 8 9 9 9 11 12 13 14 15 16 1 10 17 18 17 -48.7823 55.512 -179.2659 -137.9029 120.8441 -9.4377 -151.0662 -44.0391 86.2144 178.0398 59.3151 -63.4697 53.9502 -68.2654 173.0021 -49.3082 134.9538 -2.5744 178.8036 172.9341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.46716099999992 AuxInfo=1/0/N:10,7,8,9,1,6,3,4,5,2/E:(2,3)(7,8)/CRV:1.3,4.3,6.1,10.4/rA:18ClP4OOOO1CCC3C3HHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s1s5;s9;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.242674 0.000000 4.797587 1.621251 0.000000 3.336397 1.620563 2.558179 0.000000 2.717151 1.617117 2.544804 2.549549 0.000000 3.364616 1.502585 2.617918 2.636757 2.629238 0.000000 5.444744 2.634030 1.417420 3.023456 3.015315 3.923983 0.000000 4.483039 2.611587 3.105217 1.417031 3.886675 3.211332 3.587547 0.000000 1.730991 2.678738 3.892922 3.210993 1.381702 3.315248 4.316044 4.595945 0.000000 2.653273 3.884217 4.856480 4.410401 2.350648 4.559815 5.042392 5.821617 1.337244 0.000000 6.499253 3.548055 2.046965 3.990109 4.009481 4.663793 1.092851 4.313165 5.341779 6.009148 0.000000 5.447195 2.885405 2.072532 2.643676 3.374339 4.256051 1.092400 3.033728 4.518546 5.300500 1.777246 0.000000 5.260411 2.919273 2.064763 3.445657 2.674979 4.271583 1.092928 4.316685 3.877406 4.350009 1.777681 1.788845 0.000000 5.330741 2.863887 2.742325 2.069763 4.217052 3.553304 3.090918 1.092739 5.168930 6.342821 3.592498 2.549906 4.009520 0.000000 4.501292 2.871621 3.567574 2.061719 4.288593 2.919583 4.358555 1.093134 4.898435 6.203401 5.039444 3.978608 5.096209 1.788427 0.000000 4.866939 3.535150 4.045790 2.048124 4.586747 4.201846 4.268280 1.092617 5.120064 6.271342 4.989673 3.493704 4.935691 1.779594 1.779951 0.000000 2.817621 4.794907 5.887780 5.179233 3.351885 5.329063 6.091006 6.564401 2.121744 1.085057 7.074915 6.278089 5.405297 7.190025 6.887006 6.920810 0.000000 3.668249 4.206159 4.838584 4.862013 2.589140 5.030300 4.823046 6.269745 2.109209 1.085235 5.683883 5.199971 3.960380 6.632320 6.754018 6.758904 1.853581 0.000000 1.5222893 0.7381302 0.6142943 -18.74286 -10.03006 -9.96479 -9.96436 -9.90861 -9.20940 -7.03529 -7.02079 -7.02068 -6.51864 -4.73488 -4.73394 -4.73348 -1.07017 -1.01402 -0.98882 -0.92106 -0.83011 -0.71889 -0.68321 -0.66615 -0.61017 -0.53141 -0.50754 -0.49292 -0.45200 -0.44648 -0.43868 -0.42499 -0.41844 -0.41161 -0.38580 -0.37031 -0.34986 -0.33484 -0.31674 -0.30526 -0.29967 -0.28367 -0.27716 -0.26091 -0.25326 -0.22329 -0.03809 -0.02659 -0.01117 0.03243 0.04467 0.07912 0.08875 0.09874 0.11420 0.12211 0.13081 0.13961 0.14699 0.16383 0.17760 0.18440 0.18866 0.21551 0.22436 0.24494 0.27354 0.28124 0.28833 0.30392 0.30997 0.34017 0.35067 0.36111 0.39312 0.42212 0.44425 0.49183 0.51044 0.52977 0.54586 0.60236 0.61264 0.61359 0.64412 0.67233 0.69527 0.71630 0.72463 0.77641 0.79782 0.83152 0.83296 0.86275 0.88603 0.89758 0.91549 0.96430 1.00712 1.03118 1.04483 1.08736 1.08952 1.10576 1.13142 1.16566 1.17813 1.22545 1.52564 1.55694 1.58563 1.79600 4.62270 4.70684 4.73271 5.85791 5.87557 5.89513 6.23785 8.78702 22.28311 22.48126 22.51063 22.64913 41.44925 41.46075 41.51569 41.57964 166.60923 217.69059 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 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0.01920 -0.00183 0.03159 -0.02419 -0.05358 0.03862 0.03814 -0.01262 0.03236 0.10959 0.07018 0.01329 0.00908 0.03071 0.01352 -0.04503 0.00250 -0.01205 0.03283 -0.00511 -0.00954 -0.01915 0.18594 -0.08600 0.15298 -0.33138 -0.10459 0.06237 0.01987 0.12959 -0.60346 0.12977 0.65677 -0.26259 0.50905 -1.13257 -0.40674 0.12929 -0.03218 -0.22382 0.22870 -0.70862 -0.58494 -0.07648 0.28245 -0.61606 -0.23350 0.35702 1.01872 2.28559 0.14841 1.28777 1.00628 -0.15297 0.69528 0.08880 0.25516 0.67220 0.38004 0.38938 0.91990 -0.26924 0.25255 -0.31133 -0.29594 0.21243 -0.07804 0.38347 -1.07962 -0.70167 -0.66467 -0.48645 0.18257 0.36805 0.16553 -0.75850 0.44059 -0.12355 -0.64820 -0.73821 -1.22928 -0.81201 3.09351 -0.11325 -0.94285 0.90625 -0.09971 -0.00282 0.24444 -0.10955 -0.00024 0.01628 0.08087 0.18678 -0.42002 -0.05494 0.01595 -0.00474 -0.07408 -0.03758 0.08859 -0.02873 0.02142 0.03392 -0.08549 -0.00001 -0.00002 -0.00006 0.00002 0.00008 0.00004 -0.00043 0.00005 0.00002 -0.00039 -0.00018 0.00005 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0.00478 0.00275 -0.00009 0.00022 0.00129 -0.00035 -0.00047 -0.00014 0.00134 -0.00050 0.00013 0.00212 -0.00232 -0.00069 0.00162 0.00146 0.00312 0.00318 -0.00032 -0.00065 -0.00903 -0.01167 -0.00345 0.00136 -0.00309 -0.00846 -0.00921 -0.00075 -0.03563 0.02696 0.00688 0.06704 -0.03205 -0.03494 0.02194 0.02198 -0.01079 0.00306 -0.05812 -0.09323 -0.07139 0.01731 -0.02627 -0.00150 0.09301 0.01555 0.03313 -0.00930 0.00472 0.00622 0.01013 -0.06448 0.06555 -0.00360 0.25341 0.12194 0.13601 0.25961 0.16217 -0.95548 -0.05565 -0.08052 -0.62296 -0.18974 -1.30337 -0.38173 -0.18459 0.25317 -0.27804 0.11275 0.41342 0.31744 -0.01733 -0.09918 0.81001 0.03476 -0.29887 -0.74394 -1.69078 -1.08970 -1.46448 -1.03480 0.09712 -0.91433 0.11452 -0.36121 -0.83895 -0.48105 -0.47026 -0.90112 0.25995 -0.30603 0.57049 0.21920 -0.15949 -0.02429 -0.05941 -0.17582 0.37043 -0.90098 -0.58033 -0.33370 0.25969 -0.33273 -0.85052 -0.11813 0.19077 0.15274 0.56469 0.14204 2.60701 -2.11040 0.31883 0.98469 -1.13014 -0.02161 -0.02964 -0.27790 0.16762 0.00665 0.06782 -0.23107 -0.24469 0.18554 -0.10483 -0.01457 0.01419 -0.03868 0.05352 -0.09459 0.03366 -0.00733 -0.04243 0.03784 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22400 0.97462 1.00987 1.10077 0.90033 1.80241 1.78285 1.80298 0.22672 0.22816 0.22712 0.92587 0.67883 0.92844 0.91716 0.50944 0.94953 0.74217 1.22743 0.95245 1.02801 1.03684 0.10167 1.83004 1.83185 1.83356 0.16533 0.16472 0.16437 0.56830 0.58916 0.60561 0.30176 0.23079 0.19053 1.13222 0.85954 0.92589 0.93440 1.18619 1.13269 1.16683 0.42520 0.32834 0.39313 1.13217 0.85959 0.92120 0.92908 1.12785 1.20390 1.16521 0.35322 0.39422 0.41247 1.13214 0.85958 0.92085 0.92713 1.01050 1.20761 1.29229 0.22348 0.44232 0.48743 1.13259 0.85907 0.96203 0.99149 1.18852 1.12742 1.05958 0.45907 0.42418 0.35806 1.17426 0.81435 0.74889 0.66584 0.98983 0.87390 0.80898 0.20821 0.12766 0.10121 1.17427 0.81438 0.74908 0.66439 0.76269 0.90669 1.00013 0.07571 0.14410 0.21394 1.17446 0.81425 0.78389 0.32814 0.81313 0.82678 0.89448 0.01947 -0.00705 0.21309 1.17431 0.81438 0.74591 0.54823 0.91912 0.93580 0.80388 0.17023 0.16286 0.25898 0.51423 0.23688 0.51822 0.25004 0.51561 0.23443 0.51843 0.25202 0.51435 0.22660 0.51442 0.23837 0.50959 0.23914 0.50933 0.24927 -1.4861 -1.7575 4.2118 4.7996 -62.2499 -67.5153 -81.6746 -2.2917 -5.4282 1.4107 8.2300 2.9647 -11.1947 -2.2917 -5.4282 1.4107 -21.0324 -32.3520 12.5072 -19.7665 -11.7785 18.0333 -8.7401 -12.6448 10.8516 -2.3742 -1399.7825 -635.6239 -328.4257 -70.8145 -1.9280 -49.4773 0.9096 -18.4596 20.1617 -319.6317 -312.3148 -171.0282 -4.4384 -12.8144 -19.6717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.46716099999992 AuxInfo=1/0/N:10,7,8,9,1,6,3,4,5,2/E:(2,3)(7,8)/CRV:1.3,4.3,6.1,10.4/rA:18ClP4OOOO1CCC3C3HHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s1s5;s9;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.436147 0.000000 4.980216 1.700939 0.000000 3.662606 1.726177 2.717433 0.000000 2.732344 1.796687 2.632796 2.731833 0.000000 3.661685 1.575697 2.754150 2.827496 2.889730 0.000000 5.618735 2.776094 1.486075 3.174730 3.088929 4.129164 0.000000 3.838271 2.768394 3.985099 1.489062 3.876061 3.183225 4.607567 0.000000 1.847812 2.814307 3.916760 3.150231 1.379873 3.738009 4.188927 4.002770 0.000000 2.787336 3.964064 4.784141 4.020519 2.413038 5.050480 4.665042 4.919140 1.348439 0.000000 6.643695 3.643887 2.050806 4.147290 4.045957 4.802066 1.099402 5.513788 5.216507 5.667747 0.000000 5.729121 3.034401 2.138167 2.792744 3.509591 4.462957 1.103434 4.148419 4.377653 4.766196 1.811609 0.000000 5.320812 3.061592 2.134461 3.556832 2.693631 4.484553 1.102889 5.045022 3.675629 3.933162 1.810161 1.816463 0.000000 4.499237 2.975952 4.059790 2.144623 4.430528 2.948280 4.907713 1.103020 4.776529 5.821500 5.676429 4.531837 5.507914 0.000000 3.054443 3.079029 4.576455 2.136664 3.841372 3.277157 5.267413 1.102854 3.664538 4.606785 6.242231 4.921418 5.527979 1.809388 0.000000 4.579667 3.648890 4.636876 2.054094 4.619519 4.246128 4.982763 1.099582 4.625794 5.318795 5.867941 4.301100 5.439176 1.812701 1.812445 0.000000 2.929635 4.871220 5.827792 4.774186 3.394874 5.828564 5.726096 5.448808 2.128828 1.090481 6.739332 5.750460 5.002699 6.406013 4.970858 5.771307 0.000000 3.803063 4.237219 4.669241 4.313238 2.676609 5.510628 4.241033 5.425310 2.114776 1.093533 5.157963 4.373434 3.360232 6.312128 5.306917 5.743657 1.883063 0.000000 1.2396751 0.7379894 0.6093938 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 17252 LenC2= 3318 LenP2D= 10721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.43D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1258.14499704082 -1257.89508137071 0.249915670109 -1258.38135223969 -0.486270868984 -1258.52910370526 -0.147751465573 -1258.60904341504 -0.079939709773 -1258.61530895662 -0.006265541583 -1258.61670357889 -0.001394622269 -1258.61691580527 -0.000212226384 -1258.61692925999 -0.000013454721 -1258.61693098005 -0.000001720055 -1258.61695618102 -0.000025200969 -1258.61695607518 0.000000105835 -1258.61695636546 -0.000000290273 -1258.61695660655 -0.000000241090 -1258.61695662883 -0.000000022283 -1258.61695662939 -0.000000000561 -1258.61695662954 -0.000000000155 -1258.61695662955 -0.000000000006 -1258.61695662954 0.000000000010 -1258.61695663 19 1.255572586588e+03 -4.598122396273e+03 1.273604442456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.84663432e-01 -6.91435690e-01 1.65704247e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 15 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.001559245 0.040634766 -0.002856064 -0.013664955 0.009695762 -0.015889165 -0.025816174 -0.019098134 -0.025248518 0.019636818 0.004393116 0.051338787 0.033716751 -0.026922567 0.018858595 0.001728435 0.041891471 -0.066074476 -0.007303602 -0.023132467 0.019709578 -0.021963503 0.019853005 0.003808610 0.015555660 -0.032640199 0.006005639 0.008461532 -0.011990813 0.003016283 -0.003926062 -0.001388960 -0.004085106 -0.001232192 0.002456907 0.009686836 0.005464635 -0.005541287 0.004012928 -0.009312933 -0.003265324 -0.001598481 -0.002927085 0.006251442 -0.005398040 0.002630750 0.000808941 0.004982619 0.002828606 0.003094617 0.000112496 -0.002317434 -0.005100278 -0.000382521 0.066074476 0.018832340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1258.65740030906 -1258.65766943354 -0.000269124479 -1258.65766907386 0.000000359687 -1258.65771349960 -0.000044425746 -1258.65771354392 -0.000000044319 -1258.65771403570 -0.000000491777 -1258.65771451530 -0.000000479605 -1258.65771454044 -0.000000025138 -1258.65771454209 -0.000000001653 -1258.65771454272 -0.000000000629 -1258.65771454276 -0.000000000037 -1258.65771454275 0.000000000010 -1258.65771454 12 1.254245008319e+03 -4.533644914644e+03 1.242560300019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718454 -76.540552 -18.832612 -18.818703 -18.817601 -18.773520 -10.032231 -9.967385 -9.966639 -9.920979 -9.197344 -7.023028 -7.009719 -7.008939 -6.509263 -4.725677 -4.725501 -4.725121 -1.015813 -0.975806 -0.954573 -0.907399 -0.790179 -0.702278 -0.675248 -0.651067 -0.589313 -0.518620 -0.483094 -0.478765 -0.441207 -0.430115 -0.424989 -0.417057 -0.409290 -0.401318 -0.386564 -0.372213 -0.335466 -0.325000 -0.315628 -0.299071 -0.288949 -0.283166 -0.271411 -0.265364 -0.262851 -0.230957 -0.094837 -0.044900 -0.038173 -0.011344 -0.003462 0.033060 0.065812 0.089092 0.099487 0.114921 0.119856 0.130787 0.152871 0.156861 0.164517 0.167339 0.175064 0.217621 0.220714 0.228317 0.239662 0.272799 0.282414 0.298950 0.305903 0.315825 0.350816 0.361516 0.389903 0.419008 0.433429 0.453467 0.487424 0.516546 0.545714 0.576396 0.616239 0.626247 0.666074 0.675301 0.692061 0.709478 0.727015 0.762880 0.797129 0.804566 0.813935 0.840709 0.868526 0.894368 0.912880 0.938760 0.969556 0.984698 1.010429 1.056320 1.073748 1.087257 1.093897 1.126714 1.149205 1.198291 1.462672 1.536497 1.558130 1.733025 4.590592 4.628786 4.704200 5.875254 5.887701 5.898640 6.190785 8.726243 22.281909 22.471261 22.482313 22.626075 41.408206 41.441980 41.461626 41.531582 166.537878 217.613727 137.016910 106.133427 29.116288 29.118039 29.117512 29.118344 15.960421 15.959064 15.959474 15.956120 21.398113 20.479261 20.496997 20.498015 15.610006 14.677204 14.677414 14.674195 2.501606 2.656669 2.690953 2.860527 2.765572 2.086340 1.816272 1.683126 2.042831 2.096812 1.844114 1.837401 1.583815 1.490823 1.342297 1.259408 1.293482 1.661474 1.947177 1.639972 2.109208 2.204119 2.158594 2.283205 2.184823 2.444515 2.275368 2.317751 2.328633 1.748809 3.347028 2.355513 2.228131 2.822562 2.680666 2.297963 2.165441 1.963926 1.300417 1.426220 1.379731 2.204758 0.941923 1.146391 1.158476 1.245690 1.074841 1.332798 1.372912 1.328985 1.280154 1.908079 1.866730 2.060190 1.940257 1.571109 2.071776 1.719558 2.077734 2.039408 2.264766 1.912484 2.740899 3.215158 2.499757 2.837998 2.682642 2.600916 2.954098 2.700119 2.755690 2.708351 2.961663 2.858392 2.805591 2.845134 2.843276 3.046206 2.819617 3.081933 2.962412 2.831060 3.065160 2.950156 2.736466 2.602495 2.742405 2.734500 2.802963 2.984193 2.944960 2.819581 4.898256 5.072917 5.063380 5.428422 11.447411 11.497101 11.516307 16.515896 16.655974 16.584305 25.266392 34.809202 57.390379 57.390547 57.390989 57.401456 105.852195 105.848110 105.849323 105.842391 431.411464 561.832101 1.254245008319D+03 PT2518S 2017-07-23T05:19:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl P O O O O C C C C H H H H H H H H 0.067039 1.435420 -0.484430 -0.498916 -0.503315 -0.562015 -0.513142 -0.505377 0.139354 -0.533698 0.248885 0.231744 0.249964 0.229546 0.259058 0.247211 0.251269 0.241403 0.00000 -18.77352 -10.03223 -9.96738 -9.96664 -9.92098 -9.19734 -7.02303 -7.00972 -7.00894 -6.50926 -4.72568 -4.72550 -4.72512 -1.01581 -0.97581 -0.95457 -0.90740 -0.79018 -0.70228 -0.67525 -0.65107 -0.58931 -0.51862 -0.48309 -0.47876 -0.44121 -0.43012 -0.42499 -0.41706 -0.40929 -0.40132 -0.38656 -0.37221 -0.33547 -0.32500 -0.31563 -0.29907 -0.28895 -0.28317 -0.27141 -0.26536 -0.26285 -0.23096 -0.09484 -0.04490 -0.03817 -0.01134 -0.00346 0.03306 0.06581 0.08909 0.09949 0.11492 0.11986 0.13079 0.15287 0.15686 0.16452 0.16734 0.17506 0.21762 0.22071 0.22832 0.23966 0.27280 0.28241 0.29895 0.30590 0.31583 0.35082 0.36152 0.38990 0.41901 0.43343 0.45347 0.48742 0.51655 0.54571 0.57640 0.61624 0.62625 0.66607 0.67530 0.69206 0.70948 0.72701 0.76288 0.79713 0.80457 0.81393 0.84071 0.86853 0.89437 0.91288 0.93876 0.96956 0.98470 1.01043 1.05632 1.07375 1.08726 1.09390 1.12671 1.14921 1.19829 1.46267 1.53650 1.55813 1.73302 4.59059 4.62879 4.70420 5.87525 5.88770 5.89864 6.19079 8.72624 22.28191 22.47126 22.48231 22.62608 41.40821 41.44198 41.46163 41.53158 166.53788 217.61373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22400 0.97467 1.01079 1.09270 0.92016 1.80197 1.78397 1.80114 0.22746 0.22880 0.22762 0.91176 0.68333 0.90089 0.95892 0.60747 0.93897 0.74230 1.22724 0.95492 1.02632 1.05106 0.23540 1.82727 1.82987 1.83032 0.16632 0.16498 0.16500 0.52301 0.56256 0.56663 0.33391 0.20427 0.18257 1.13245 0.85934 0.94303 0.95012 1.21747 1.01971 1.16087 0.48596 0.30106 0.42434 1.13245 0.85937 0.94027 0.94957 1.30046 1.03118 1.06172 0.52551 0.30415 0.41456 1.13239 0.85935 0.94208 0.93031 0.98448 1.17815 1.25353 0.26942 0.43987 0.47398 1.13277 0.85896 0.97490 1.00834 1.16630 1.09666 1.03722 0.47005 0.42725 0.38523 1.17439 0.81436 0.75247 0.68127 0.98461 0.81810 0.81775 0.19657 0.12425 0.11574 1.17440 0.81440 0.75324 0.67583 0.97528 0.66439 0.97748 0.18977 0.04931 0.20256 1.17464 0.81418 0.78082 0.39245 0.82603 0.76173 0.86905 0.06558 0.01611 0.14046 1.17435 0.81441 0.74961 0.54969 0.89530 0.92117 0.82506 0.19516 0.19216 0.19111 0.51045 0.24011 0.51051 0.24344 0.51044 0.24348 0.51018 0.24080 0.51010 0.24220 0.51087 0.24538 0.50580 0.23863 0.50448 0.26058 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl P O O O O C C C C H H H H H H H H -0.038464 1.406038 -0.494352 -0.519243 -0.463571 -0.557696 -0.479492 -0.476658 0.158928 -0.508022 0.249435 0.246048 0.246075 0.249014 0.247701 0.243752 0.255566 0.234940 0.00000 3.00360443e-02 -4.90252184e-01 1.91570262e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0763 -1.2461 4.8692 5.0267 -71.5775 -63.4051 -80.6304 -0.9919 -4.4090 1.1694 0.2935 8.4659 -8.7594 -0.9919 -4.4090 1.1694 40.2566 -29.5676 52.3622 -8.5162 -8.8738 35.2685 18.7219 -8.7135 30.4844 -5.1873 -1263.3460 -803.5228 -432.5175 -119.1104 -13.8356 -87.3424 13.4864 -50.2552 37.8837 -329.3683 -294.5253 -218.7483 1.7098 -28.8191 -38.5236 0 -1258.6577145 9.715E-9 2.012E-5 0.2182187,6.2941677,-6.5123864,-0.7374613,-3.2779922,0.8694573 C01 [X(C4H8Cl1O4P1)] 0.030036 -0.4902522 1.9157026 @ -0.000008234 -0.000013328 -0.000009336 0.000025834 -0.000062349 0.000056336 -0.000001338 -0.000004781 0.000026075 0.000004555 0.000033833 -0.000043091 -0.000024958 -0.000012491 0.000008690 -0.000022896 0.000030436 -0.000049329 0.000007185 -0.000002212 -0.000008857 0.000007575 -0.000035187 0.000016005 0.000006902 0.000037077 -0.000007518 0.000010299 -0.000004654 0.000010840 0.000005411 -0.000005885 0.000016650 0.000002922 0.000000847 0.000013231 0.000005413 -0.000000962 0.000016052 -0.000006908 -0.000002446 -0.000013865 -0.000007153 0.000010426 -0.000011446 -0.000003460 0.000013208 -0.000006890 0.000001564 0.000011067 -0.000012323 -0.000002713 0.000007401 -0.000001223 178.46716099999992 AuxInfo=1/0/N:10,7,8,9,1,6,3,4,5,2/E:(2,3)(7,8)/CRV:1.3,4.3,6.1,10.4/rA:18ClP4OOOO1CCC3C3HHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s1s5;s9;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000148260 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H8ClO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.46716099999992 0 1 AuxInfo=1/0/N:10,7,8,9,1,6,3,4,5,2/E:(2,3)(7,8)/CRV:1.3,4.3,6.1,10.4/rA:18ClP4OOOO1CCC3C3HHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s1s5;s9;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18303.inp" -scrdir="/scratch/" chk=000148260-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 000148260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000404 0.000089 0.169801 0.040765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.164595e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 778.1818931943 132 296 132 48 48 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.46716099999992 AuxInfo=1/0/N:10,7,8,9,1,6,3,4,5,2/E:(2,3)(7,8)/CRV:1.3,4.3,6.1,10.4/rA:18ClP4OOOO1CCC3C3HHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s1s5;s9;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.436147 0.000000 4.980216 1.700940 0.000000 3.662606 1.726177 2.717433 0.000000 2.732344 1.796686 2.632796 2.731832 0.000000 3.661685 1.575697 2.754151 2.827496 2.889730 0.000000 5.618736 2.776094 1.486075 3.174730 3.088928 4.129164 0.000000 3.838272 2.768394 3.985099 1.489061 3.876061 3.183226 4.607566 0.000000 1.847813 2.814306 3.916760 3.150230 1.379873 3.738009 4.188926 4.002770 0.000000 2.787336 3.964063 4.784141 4.020519 2.413037 5.050479 4.665042 4.919139 1.348438 0.000000 6.643696 3.643888 2.050806 4.147290 4.045957 4.802067 1.099402 5.513787 5.216507 5.667746 0.000000 5.729121 3.034401 2.138168 2.792744 3.509590 4.462958 1.103434 4.148418 4.377652 4.766195 1.811609 0.000000 5.320813 3.061592 2.134460 3.556833 2.693631 4.484553 1.102889 5.045022 3.675629 3.933162 1.810161 1.816463 0.000000 4.499237 2.975952 4.059790 2.144623 4.430528 2.948280 4.907713 1.103020 4.776529 5.821499 5.676429 4.531837 5.507914 0.000000 3.054444 3.079029 4.576454 2.136664 3.841371 3.277156 5.267412 1.102854 3.664538 4.606785 6.242231 4.921418 5.527979 1.809388 0.000000 4.579668 3.648890 4.636876 2.054094 4.619519 4.246128 4.982763 1.099582 4.625794 5.318795 5.867942 4.301100 5.439176 1.812702 1.812446 0.000000 2.929635 4.871219 5.827792 4.774185 3.394874 5.828563 5.726095 5.448808 2.128828 1.090480 6.739332 5.750459 5.002699 6.406013 4.970858 5.771307 0.000000 3.803063 4.237219 4.669242 4.313238 2.676609 5.510628 4.241033 5.425310 2.114776 1.093533 5.157964 4.373433 3.360232 6.312128 5.306917 5.743657 1.883062 0.000000 C4H8ClO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.46716099999992 AuxInfo=1/0/N:10,7,8,9,1,6,3,4,5,2/E:(2,3)(7,8)/CRV:1.3,4.3,6.1,10.4/rA:18ClP4OOOO1CCC3C3HHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s1s5;s9;s7;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 1.2396751 0.7379894 0.6093939 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= 3570 NPrTT= 17252 LenC2= 3318 LenP2D= 10721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.43D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1258.19161030858 -1257.75999359445 0.431616714131 -1258.24252107964 -0.482527485187 -1257.36002058441 0.882500495226 -1258.62983289592 -1.269812311506 -1258.65112965615 -0.021296760232 -1258.65688469790 -0.005755041746 -1258.65759599575 -0.000711297851 -1258.65768101987 -0.000085024122 -1258.65770165393 -0.000020634058 -1258.65770501231 -0.000003358380 -1258.65770017453 0.000004837774 -1258.65769953516 0.000000639377 -1258.65770055804 -0.000001022885 -1258.65770073363 -0.000000175585 -1258.65770081110 -0.000000077469 -1258.65770081328 -0.000000002189 -1258.65770081343 -0.000000000144 -1258.65770081348 -0.000000000054 -1258.65770081348 -0.000000000001 -1258.65770081 20 1.254245252792e+03 -4.533644930173e+03 1.242560083374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712836. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.07D-15 1.75D-09 XBig12= 1.63D+02 5.34D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.07D-15 1.75D-09 XBig12= 4.83D+01 1.29D+00. 54 vectors produced by pass 2 Test12= 7.07D-15 1.75D-09 XBig12= 3.52D-01 1.06D-01. 54 vectors produced by pass 3 Test12= 7.07D-15 1.75D-09 XBig12= 1.78D-04 2.07D-03. 38 vectors produced by pass 4 Test12= 7.07D-15 1.75D-09 XBig12= 2.98D-08 2.50D-05. 7 vectors produced by pass 5 Test12= 7.07D-15 1.75D-09 XBig12= 2.95D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 7.07D-15 1.75D-09 XBig12= 5.72D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.963 0.226 101.968 -5.994 12.324 72.079 157.313 2.662 189.703 -16.105 44.965 142.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT435.900S 2017-07-23T05:21:00.000+02:00 -100.71845 -76.54054 -18.83260 -18.81873 -18.81760 -18.77350 -10.03223 -9.96739 -9.96665 -9.92098 -9.19734 -7.02303 -7.00972 -7.00894 -6.50926 -4.72567 -4.72550 -4.72512 -1.01582 -0.97581 -0.95459 -0.90740 -0.79019 -0.70228 -0.67525 -0.65107 -0.58932 -0.51862 -0.48309 -0.47877 -0.44120 -0.43012 -0.42499 -0.41706 -0.40930 -0.40131 -0.38656 -0.37221 -0.33546 -0.32500 -0.31563 -0.29907 -0.28895 -0.28317 -0.27142 -0.26538 -0.26285 -0.23095 -0.09483 -0.04490 -0.03816 -0.01130 -0.00346 0.03311 0.06586 0.08908 0.09949 0.11491 0.11986 0.13079 0.15287 0.15684 0.16448 0.16733 0.17506 0.21762 0.22065 0.22830 0.23964 0.27280 0.28240 0.29895 0.30587 0.31591 0.35079 0.36155 0.38996 0.41919 0.43346 0.45351 0.48745 0.51655 0.54569 0.57641 0.61627 0.62624 0.66614 0.67524 0.69205 0.70946 0.72698 0.76287 0.79713 0.80458 0.81394 0.84074 0.86853 0.89440 0.91286 0.93878 0.96959 0.98474 1.01047 1.05634 1.07372 1.08726 1.09388 1.12669 1.14922 1.19828 1.46267 1.53648 1.55811 1.73311 4.59060 4.62877 4.70423 5.87519 5.88765 5.89860 6.19080 8.72622 22.28190 22.47126 22.48231 22.62607 41.40819 41.44198 41.46164 41.53158 166.53789 217.61373 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl P O O O O C C C C H H H H H H H H -0.038531 1.407002 -0.494342 -0.519386 -0.463846 -0.557953 -0.479603 -0.476843 0.158923 -0.508172 0.249448 0.246073 0.246136 0.249027 0.247729 0.243772 0.255593 0.234973 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl P O O O O C C C C -0.038531 1.407002 -0.494342 -0.519386 -0.463846 -0.557953 0.262055 0.263685 0.158923 -0.017606 0.00000 1.84033373e-01 6.33731920e-01 1.86421681e+00 9.99633475e+01 2.26061800e-01 1.01968281e+02 -5.99353621e+00 1.23238312e+01 7.20794753e+01 -15.7111 -11.5900 -0.0027 -0.0027 -0.0024 2.3841 30.9293 40.9996 53.0668 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 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 30.8655 40.7009 53.0217 72.3162 83.6749 107.0834 133.2222 144.5775 183.8368 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