Gaussian 09 GINC-KIMIK2031 CBGUSER 000073064 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.0578 0 1 AuxInfo=1/0/N:7,8,6,9,10,5,1,3,2,4/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:19OOO1O1NCCCC3C3HHHHHHHHH/rB:;;;;s5;s6;s6;s1s3s7;s2s4s8;s6;s7;s7;s8;s8;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1024.inp" -scrdir="/scratch/" chk=000073064.chk nprocshared=4 mem=7GB #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 000073064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 1 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 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 R18 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 18 10 19 9 10 6 16 17 7 8 11 9 12 13 10 14 15 1.3588 0.981 1.356 0.981 1.2232 1.2245 1.467 1.0193 1.0193 1.5366 1.5373 1.0971 1.5139 1.0968 1.0972 1.5122 1.0974 1.0963 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 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 A28 A29 9 10 6 6 16 5 5 5 7 7 8 6 6 6 9 9 12 6 6 6 10 10 14 1 1 3 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 18 19 16 17 17 7 8 11 8 11 11 9 12 13 12 13 13 10 14 15 14 15 15 3 7 7 4 8 8 111.8593 111.9176 109.6171 109.9477 106.1016 108.7238 110.7254 107.2162 114.1405 108.3569 107.4245 113.1887 110.4875 109.9392 106.9827 108.4629 107.5799 114.3448 110.6544 110.1135 107.107 108.7499 105.4493 122.953 111.5696 125.4547 123.2055 112.8813 123.9074 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|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 18 18 19 19 16 16 16 17 17 17 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 6 6 12 12 13 13 6 6 14 14 15 15 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 7 4 8 7 8 11 7 8 11 9 12 13 9 12 13 9 12 13 10 14 15 10 14 15 10 14 15 1 3 1 3 1 3 2 4 2 4 2 4 0.6496 179.0018 -0.2503 -179.4054 178.1051 51.9512 -64.9485 61.8364 -64.3174 178.7829 176.0063 56.0551 -62.5346 -59.8424 -179.7936 61.6167 59.7912 -60.1599 -178.7496 63.5381 -57.4997 -173.6815 -59.5334 179.4289 63.247 -179.6906 59.2716 -56.9102 150.9994 -30.6979 -87.0662 91.2365 28.7133 -152.984 116.809 -62.3393 -120.2119 60.6398 -6.708 174.1438 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|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 97 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2958 LenP2D= 10676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.80D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00171 0.00352 0.00485 0.00712 0.02244 0.02279 0.02564 0.03594 0.03894 0.04208 0.04397 0.04762 0.05022 0.05467 0.05567 0.05614 0.08389 0.09642 0.12935 0.13158 0.14894 0.15992 0.16106 0.16871 0.17815 0.19888 0.22458 0.23502 0.24562 0.25353 0.25526 0.25917 0.28038 0.30078 0.32188 0.33667 0.33853 0.34057 0.34132 0.34346 0.34942 0.38278 0.44212 0.44607 0.46314 0.51210 0.51398 0.52686 0.89714 0.93386 RFO step: Lambda=-1.95404018D-08. 1 2 0.00060211 0.00000026 0.00000024 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.64918 1.88246 2.64666 1.88318 2.36995 2.37258 2.78749 1.93533 1.93923 2.92361 2.94782 2.09088 2.85671 2.08958 2.09025 2.86113 2.09305 2.09117 1.90449 1.90693 1.99816 1.97189 1.96752 1.88324 2.00533 1.87792 1.96730 1.87428 1.84942 1.99254 1.88665 1.93742 1.88967 1.90480 1.84637 1.98953 1.91705 1.92932 1.87401 1.90158 1.84610 2.11874 1.93890 2.22545 2.11557 1.94185 2.22573 -0.00267 3.12515 0.00368 3.13783 -2.83729 1.23490 -0.81987 1.16181 -1.04919 -3.10396 2.94251 0.83873 -1.17891 -1.10766 3.07174 1.05410 0.92270 -1.18108 3.08446 1.01478 -1.08890 -3.11954 -1.15246 3.02704 0.99640 3.08559 0.98191 -1.04873 -3.13239 -0.00561 -1.03030 2.09648 0.97160 -2.18481 3.13864 -0.01098 -1.01695 2.11661 0.97476 -2.17486 0.00003 -0.00002 0.00003 -0.00001 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00014 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00002 -0.00005 -0.00005 0.00000 -0.00001 0.00003 0.00001 0.00004 -0.00006 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00004 -0.00014 0.00001 0.00004 0.00005 0.00009 0.00002 -0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00004 0.00003 -0.00002 -0.00006 -0.00014 -0.00014 -0.00008 0.00000 0.00000 0.00006 0.00012 0.00009 0.00010 0.00012 0.00008 0.00009 0.00007 0.00004 0.00005 0.00029 0.00036 0.00033 0.00029 0.00036 0.00033 0.00027 0.00035 0.00032 -0.00017 -0.00018 -0.00012 -0.00013 -0.00012 -0.00013 -0.00095 -0.00099 -0.00112 -0.00117 -0.00097 -0.00101 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00010 -0.00002 0.00001 -0.00006 0.00001 0.00000 -0.00004 0.00002 0.00003 -0.00008 0.00003 -0.00008 -0.00006 -0.00016 -0.00003 0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00006 0.00010 -0.00004 0.00007 -0.00009 0.00003 0.00010 0.00005 -0.00007 0.00001 -0.00005 -0.00004 0.00003 -0.00006 0.00003 -0.00004 -0.00004 0.00008 0.00008 0.00021 -0.00017 -0.00002 -0.00052 -0.00052 -0.00051 -0.00015 -0.00015 -0.00013 0.00006 -0.00007 -0.00014 0.00008 -0.00005 -0.00012 0.00008 -0.00005 -0.00012 -0.00006 -0.00017 -0.00011 -0.00004 -0.00016 -0.00010 -0.00007 -0.00019 -0.00013 0.00094 0.00109 0.00108 0.00123 0.00110 0.00125 -0.00033 -0.00017 -0.00019 -0.00003 -0.00026 -0.00010 0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00010 0.00012 0.00001 -0.00006 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00005 0.00005 -0.00010 -0.00011 -0.00021 -0.00003 0.00002 0.00001 0.00002 0.00007 -0.00008 -0.00004 0.00013 -0.00009 0.00008 -0.00009 0.00002 0.00006 -0.00009 -0.00007 0.00005 0.00000 0.00005 0.00005 -0.00007 0.00002 -0.00004 0.00000 0.00004 0.00012 0.00025 -0.00019 -0.00007 -0.00066 -0.00067 -0.00059 -0.00014 -0.00015 -0.00007 0.00018 0.00001 -0.00004 0.00019 0.00003 -0.00002 0.00015 -0.00002 -0.00007 0.00023 0.00019 0.00022 0.00024 0.00020 0.00023 0.00020 0.00016 0.00019 0.00077 0.00091 0.00095 0.00110 0.00098 0.00112 -0.00128 -0.00116 -0.00131 -0.00120 -0.00123 -0.00111 2.64919 1.88243 2.64665 1.88318 2.36992 2.37258 2.78747 1.93534 1.93925 2.92351 2.94794 2.09088 2.85665 2.08959 2.09025 2.86109 2.09306 2.09116 1.90444 1.90698 1.99806 1.97178 1.96730 1.88321 2.00535 1.87793 1.96732 1.87435 1.84934 1.99249 1.88677 1.93733 1.88975 1.90471 1.84640 1.98959 1.91696 1.92926 1.87406 1.90157 1.84615 2.11879 1.93884 2.22547 2.11553 1.94186 2.22577 -0.00256 3.12540 0.00349 3.13775 -2.83795 1.23423 -0.82046 1.16166 -1.04934 -3.10403 2.94269 0.83874 -1.17895 -1.10747 3.07177 1.05408 0.92285 -1.18109 3.08439 1.01502 -1.08871 -3.11932 -1.15222 3.02725 0.99664 3.08579 0.98207 -1.04854 -3.13163 -0.00471 -1.02934 2.09758 0.97258 -2.18369 3.13736 -0.01214 -1.01827 2.11542 0.97353 -2.17597 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.002379 0.000602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.860988e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 18 10 19 9 10 6 16 17 7 8 11 9 12 13 10 14 15 1.4019 0.9962 1.4006 0.9965 1.2541 1.2555 1.4751 1.0241 1.0262 1.5471 1.5599 1.1064 1.5117 1.1058 1.1061 1.514 1.1076 1.1066 -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 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 A28 A29 9 10 6 6 16 5 5 5 7 7 8 6 6 6 9 9 12 6 6 6 10 10 14 1 1 3 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 18 19 16 17 17 7 8 11 8 11 11 9 12 13 12 13 13 10 14 15 14 15 15 3 7 7 4 8 8 109.1192 109.259 114.4864 112.9808 112.7304 107.902 114.8971 107.5969 112.7182 107.3886 105.964 114.164 108.097 111.0058 108.2701 109.1367 105.7894 113.9916 109.8389 110.5421 107.3731 108.9524 105.7736 121.3947 111.0911 127.5088 121.2132 111.26 127.5252 -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|-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 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 18 18 19 19 16 16 16 17 17 17 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 6 6 12 12 13 13 6 6 14 14 15 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 3 7 4 8 7 8 11 7 8 11 9 12 13 9 12 13 9 12 13 10 14 15 10 14 15 10 14 15 1 3 1 3 1 3 2 4 2 4 2 -0.1531 179.0582 0.2107 179.7841 -162.5649 70.7544 -46.9751 66.5665 -60.1142 -177.8437 168.5934 48.0556 -67.5468 -63.4643 175.9979 60.3955 52.867 -67.6709 176.7267 58.1429 -62.3892 -178.7363 -66.031 173.4369 57.0898 176.7912 56.2591 -60.088 -179.4729 -0.3216 -59.0317 120.1197 55.6684 -125.1803 179.831 -0.629 -58.267 121.273 55.8496 -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|-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 0 138.0578 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0.22339 -0.12691 -0.41631 0.06127 -0.03665 -0.01770 -0.01850 0.00671 -0.05612 -0.07521 -0.02740 -0.00802 0.04032 -0.00189 -0.00001 0.00032 0.00001 -0.00003 -0.00003 0.00000 0.00036 0.00002 0.00004 -0.00003 0.00479 0.09157 -0.00042 -0.09058 -0.00601 -0.04712 0.06302 -0.12646 0.13942 -0.10323 0.05437 -0.02383 -0.03409 -0.02952 -0.02410 -0.02303 0.07201 -0.02103 -0.01638 0.02796 -0.00655 0.13115 0.01746 0.04621 -0.00307 -0.00012 -0.00531 -0.00426 0.00555 0.00087 0.00672 0.03447 0.18899 0.02183 0.02959 0.02487 0.05457 0.00479 -0.02189 -0.00569 -0.02589 -0.05704 -0.04320 0.02013 0.01722 -0.01453 -0.08171 0.01264 -0.00518 0.00562 -0.00745 -0.01932 -0.04378 -0.01132 0.08745 0.07602 -0.02598 -0.03858 0.06853 0.01191 -0.08248 -0.00235 -0.10345 -0.07449 0.01163 0.00852 -0.07386 0.22720 0.14666 -0.01067 -0.14249 -0.12438 -0.07141 0.34141 0.05871 0.27031 0.22616 -0.01952 0.42740 0.06325 -0.30303 0.29043 -0.52699 0.58681 -0.02223 -0.01790 0.66262 -0.14064 0.09671 -0.25261 0.19369 0.12043 0.04640 -0.03705 0.50197 0.10466 -0.07913 0.38231 -0.00759 -0.01179 0.00417 0.00053 -0.00271 0.00251 -0.01301 -0.02232 0.00217 0.01222 0.00009 0.00039 -0.00003 -0.00006 0.00011 0.00009 -0.00067 0.00023 0.00147 0.00026 -0.00097 0.00842 0.00171 0.00785 -0.00314 -0.02234 0.02416 -0.05445 0.06692 -0.05605 0.03441 -0.01779 -0.02186 -0.00819 -0.01544 -0.01090 0.03587 -0.02565 -0.00673 0.01237 0.00240 0.09897 0.01732 0.05576 0.00293 -0.00433 -0.01718 -0.02755 0.01641 -0.00174 0.01019 0.23065 1.34005 0.15851 0.21429 0.22714 0.42275 -0.27548 -0.26078 -0.08721 -0.34786 -0.62504 -0.29364 0.42292 0.02516 -0.24345 -0.26211 0.19663 0.07124 0.22194 0.01102 -0.18359 0.22593 0.32465 0.62479 0.23528 0.20195 -0.14625 0.07266 -0.00072 -0.44549 -0.11805 0.02482 0.14162 0.13532 0.10029 0.13140 0.03620 0.14999 0.05307 -0.07068 -0.04276 -0.14339 -0.87587 -0.06012 -0.69733 -0.18629 0.03261 -1.29780 -0.42666 1.02504 -0.90873 0.25756 -0.19125 -0.12872 -0.37031 0.02380 0.11757 0.17277 0.23883 0.33321 0.29202 -0.47225 0.23876 -0.20002 -0.14729 0.02409 -0.36808 -0.00505 0.02255 -0.04537 -0.04777 0.03915 -0.01043 -0.00541 -0.00287 0.00405 -0.00231 0.00031 -0.00002 -0.00003 0.00003 0.00001 0.00040 -0.00006 -0.00002 -0.00004 0.00003 0.09235 -0.00492 -0.08994 -0.00048 -0.00676 -0.04200 -0.07160 -0.12529 -0.15096 -0.09257 -0.03174 0.01947 -0.04681 0.02897 -0.03691 -0.03498 -0.01375 0.04516 0.00610 -0.07446 -0.10810 -0.01306 0.00553 0.06680 -0.00450 -0.00136 -0.00447 -0.00051 -0.01583 0.00049 -0.00636 0.18204 -0.04163 0.04673 0.06186 0.00046 -0.03423 0.01657 -0.01245 0.00793 0.02177 -0.02770 0.00814 0.02396 -0.10306 0.02537 -0.00806 -0.00713 0.01726 0.02972 -0.00253 0.01454 0.04875 -0.09830 -0.00929 0.06766 0.01048 -0.03633 -0.04728 -0.06674 -0.05016 0.13934 0.05314 -0.00785 -0.03230 -0.13789 0.09108 -0.04322 0.18322 0.13072 0.00314 -0.04008 0.34728 0.05702 0.17408 -0.31541 -0.09464 0.55435 0.26372 -0.01537 0.02052 -0.03062 0.13420 0.57889 0.28505 -0.61588 -0.36543 0.34933 -0.07286 -0.11552 0.10480 -0.37254 0.03973 0.17802 0.21408 -0.34059 -0.37622 -0.22862 -0.00843 0.01275 0.00581 -0.00067 -0.00149 -0.00044 -0.02285 0.01217 0.00763 -0.00716 0.00038 0.00000 -0.00012 0.00004 0.00018 -0.00037 -0.00012 0.00003 0.00007 0.00147 0.00799 -0.00113 0.00904 -0.00048 -0.00549 -0.01861 -0.02766 -0.05517 -0.07422 -0.05263 -0.02046 0.01068 -0.02763 0.00536 -0.01238 -0.00996 -0.01402 0.04539 0.00350 -0.06287 -0.07207 -0.00531 0.00180 0.06343 -0.00981 0.00270 -0.02406 0.00811 -0.03765 -0.01720 -0.03072 1.28791 -0.29710 0.34684 0.54939 0.07256 -0.43695 0.18418 -0.16192 0.03298 0.17915 -0.51229 0.11857 -0.15486 -0.50619 0.18319 -0.16507 -0.10520 0.36555 0.15540 0.00929 -0.29273 0.36173 -0.32311 -0.39022 -0.01303 -0.18676 -0.62985 -0.08775 -0.14233 -0.07491 -0.08248 0.11846 -0.13330 0.00452 0.08712 0.09238 0.04568 0.11228 -0.02504 -0.03213 -0.13023 -0.49145 0.03831 -0.99662 0.27336 -0.20817 -1.55249 -0.20878 0.34881 -0.58150 -0.62872 -0.21407 -0.35257 -0.57264 0.20693 0.09411 -0.36397 -0.15052 0.29229 0.17975 -0.50877 -0.29517 -0.08912 -0.00535 0.31567 0.39297 0.07478 -0.00043 -0.00535 -0.03484 0.04358 0.04434 -0.01050 -0.00358 -0.00202 0.00082 -0.00515 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|19 H 1S|2S 1.13230 0.85942 0.95315 0.86646 1.15384 1.11255 1.20939 0.36893 0.32107 0.41751 1.13231 0.85941 0.95514 0.86109 1.22988 1.03116 1.21288 0.45344 0.21675 0.43435 1.13248 0.85920 0.97440 0.83824 1.14465 1.18379 1.07227 0.37692 0.41915 0.22533 1.13247 0.85922 0.97313 0.83612 1.05260 1.27340 1.07713 0.27466 0.43961 0.31564 1.15937 0.83099 0.84352 0.78379 0.99697 1.08980 0.98280 0.23609 0.37554 0.20563 1.17436 0.81418 0.73384 0.55569 0.85137 0.85191 0.89041 0.04506 0.12318 0.13494 1.17420 0.81415 0.72940 0.63551 0.87824 0.92267 0.90696 0.12793 0.17449 0.14445 1.17420 0.81415 0.72775 0.64208 0.91341 0.90578 0.89211 0.18969 0.12723 0.12977 1.17461 0.81396 0.81088 0.21218 0.82552 0.79144 0.83880 0.14025 0.12850 0.08596 1.17461 0.81396 0.81168 0.21920 0.82082 0.82127 0.81547 0.13162 0.07422 0.14253 0.51889 0.21048 0.50641 0.21091 0.51194 0.24844 0.51119 0.25039 0.51072 0.22577 0.51015 0.22997 0.50507 0.21376 0.47800 0.14334 0.47817 0.14388 -0.0412 -2.1231 -0.1160 2.1267 -59.1931 -55.8606 -61.4590 -1.4776 -6.8243 4.4789 -0.3555 2.9770 -2.6214 -1.4776 -6.8243 4.4789 35.7016 -45.9263 1.5272 -3.5767 -18.8822 -3.6843 -11.7507 1.4508 0.5602 -7.0647 -1078.8149 -562.8783 -244.6593 -55.7081 -58.3213 31.1936 52.5348 4.1756 -2.7685 -186.1806 -249.2559 -134.0484 6.6188 4.4567 6.1123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:7,8,6,9,10,5,1,3,2,4/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:19OOO1O1NCCCC3C3HHHHHHHHH/rB:;;;;s5;s6;s6;s1s3s7;s2s4s8;s6;s7;s7;s8;s8;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.834090 0.000000 2.317291 4.850061 0.000000 4.907227 2.315246 4.730792 0.000000 4.838066 4.390311 4.366287 3.044278 0.000000 3.796758 3.809221 2.938331 2.944570 1.475078 0.000000 2.403277 4.431554 2.483301 3.177026 2.443847 1.547107 0.000000 4.415805 2.406588 3.127563 2.486839 2.558634 1.559921 2.586691 0.000000 1.401884 4.855719 1.254122 4.153981 3.811700 2.567789 1.511703 3.140592 0.000000 4.876130 1.400552 4.123326 1.255514 3.093618 2.578043 3.167924 1.514045 3.874648 0.000000 4.039177 4.550477 2.778827 4.016901 2.094492 1.106444 2.154274 2.146384 2.737128 3.483229 0.000000 2.642513 5.450251 3.164706 3.961012 2.568486 2.163110 1.105761 3.522454 2.134485 4.125547 2.512025 0.000000 2.630528 4.129975 3.199735 2.515732 2.770403 2.200881 1.106112 2.855001 2.145937 2.864085 3.087151 1.764031 0.000000 5.433616 2.627627 3.901800 3.164049 2.849704 2.198372 3.534654 1.107594 4.098637 2.126158 2.450314 4.344238 3.885093 0.000000 4.074741 2.633598 2.432316 3.198562 3.498163 2.206660 2.825608 1.106598 2.800531 2.145973 2.485941 3.844700 3.182143 1.765696 0.000000 5.731969 4.703333 4.979157 3.687917 1.024131 2.115888 3.360865 2.921622 4.611028 3.571169 2.372889 3.459902 3.768636 2.813090 3.895421 0.000000 5.070090 4.129304 4.882753 2.398456 1.026196 2.100218 2.735373 2.824133 4.191058 2.817230 2.980165 2.933150 2.636829 3.213381 3.829712 1.707072 0.000000 0.996154 6.323575 2.384980 5.678604 5.688424 4.527245 3.269939 4.988622 1.967842 5.516346 4.630660 3.549495 3.553224 5.965124 4.450451 6.531968 5.976452 0.000000 6.335260 0.996535 5.628158 2.383603 4.951634 4.539154 5.011635 3.274325 5.504143 1.968589 5.384246 5.995442 4.512219 3.539070 3.553628 5.306931 4.502039 6.852388 0.000000 1.7942889 0.8046480 0.7032449 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= 117 117 117 118 118 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2937 LenP2D= 10486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.87D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -550.627947053244 -550.722413660702 -0.094466607458 -550.799436486957 -0.077022826254 -550.216748904340 0.582687582616 -550.879002273918 -0.662253369578 -550.926394251164 -0.047391977246 -550.933041330245 -0.006647079081 -550.933262819418 -0.000221489172 -550.933268663299 -0.000005843881 -550.933269928492 -0.000001265192 -550.933220384466 0.000049544026 -550.933220477339 -0.000000092874 -550.933220476425 0.000000000914 -550.933220548442 -0.000000072017 -550.933220556935 -0.000000008493 -550.933220557076 -0.000000000141 -550.933220557095 -0.000000000020 -550.933220557095 0.000000000000 -550.933220557 18 5.491426071963e+02 -2.413339609759e+03 7.529259726589e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25686470. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62033641e-02 -8.35302775e-01 -4.56328050e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.001034102 -0.013645231 -0.026531696 0.017823533 -0.022947114 0.009481863 0.015595286 0.001974950 0.042773858 -0.037564511 0.011017953 -0.031525427 0.003372217 0.008131409 -0.006483912 -0.000286320 0.010552153 -0.003153010 -0.002811234 -0.009510817 0.002549307 0.006861561 -0.023116891 0.014079810 -0.021810310 0.015544036 -0.017887565 0.023229489 0.018992134 0.024095908 0.003665013 -0.000000117 0.004892775 -0.001085758 0.006784663 -0.002003703 -0.000861470 -0.001209758 -0.006335467 -0.003382787 0.007019665 0.000914044 0.004009765 -0.003400793 0.002432713 -0.004928606 0.008892479 0.005863346 -0.004424476 -0.002503286 -0.010836759 0.008897852 -0.005894479 0.005991717 -0.007333346 -0.006680953 -0.008317802 0.042773858 0.013826348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -550.945449950904 -550.945518458778 -0.000068507875 -550.945518838602 -0.000000379824 -550.945518792753 0.000000045849 -550.945518942392 -0.000000149639 -550.945518949349 -0.000000006957 -550.945518949572 -0.000000000223 -550.945518949569 0.000000000003 -550.945518949589 -0.000000000020 -550.945518950 9 5.485131216377e+02 -2.388410473633e+03 7.410405340955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25684107. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 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 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 -18.818907 -18.813693 -18.778256 -18.772481 -13.974604 -10.049100 -10.043308 -9.948151 -9.918166 -9.914307 -1.026294 -1.020741 -0.945359 -0.939998 -0.813938 -0.716184 -0.690263 -0.602907 -0.558946 -0.521014 -0.475963 -0.446566 -0.440497 -0.430618 -0.419875 -0.416036 -0.408267 -0.380194 -0.374787 -0.351991 -0.339596 -0.335926 -0.320328 -0.312585 -0.285749 -0.280060 -0.245640 -0.236909 -0.183544 -0.063548 -0.054570 0.031521 0.035452 0.065435 0.102692 0.111148 0.122147 0.133914 0.141685 0.147353 0.162964 0.170809 0.183052 0.192861 0.199334 0.212229 0.225314 0.241693 0.261037 0.266747 0.305584 0.327092 0.363382 0.369582 0.372875 0.379824 0.397150 0.410184 0.417546 0.432336 0.459424 0.479597 0.492135 0.506244 0.521256 0.580939 0.607007 0.610884 0.623323 0.653368 0.661417 0.673298 0.715525 0.724121 0.747540 0.768425 0.799166 0.841166 0.848007 0.875718 0.882115 0.905595 0.941340 0.961658 0.989504 1.046421 1.067698 1.072991 1.130932 1.151176 1.168765 1.332178 1.357687 1.425977 1.559290 1.579696 1.684907 1.715874 22.354889 22.380487 22.550312 22.633599 22.654168 31.486889 41.441954 41.453965 41.521780 41.531241 29.115917 29.116027 29.117156 29.117223 22.049217 15.958467 15.958148 15.961155 15.954921 15.954768 2.507515 2.508662 2.851472 2.854332 1.711849 1.631332 1.572703 1.772361 1.865370 1.657014 1.367018 1.584143 1.606333 1.761572 1.440015 1.831319 2.038403 1.699655 1.537700 1.860463 2.054632 2.101932 1.383167 1.403226 2.397826 2.404404 2.399437 2.441367 1.708339 2.220484 2.297187 1.564556 1.573371 1.302853 1.420475 1.148081 2.039514 1.671668 1.563431 2.275535 1.408290 1.949685 1.634028 1.650245 1.394769 1.435997 1.542554 1.570129 1.707761 1.468227 1.643898 1.352800 2.549851 1.969698 2.032136 1.502363 1.859559 2.107248 1.675800 2.421521 2.175715 2.777394 3.322883 2.327959 1.827944 2.659194 2.614729 2.334051 2.320670 2.592909 2.305473 2.418596 2.549136 2.233888 2.772879 2.750715 2.892897 2.756875 2.821046 2.972898 2.898212 2.993266 2.863353 2.975089 2.930278 2.676865 2.921766 2.779204 2.652713 2.729023 2.859706 2.910282 3.085049 3.394290 4.755845 4.821965 5.192740 5.188144 57.407443 57.401099 57.408083 57.395578 57.373766 80.072832 105.855206 105.854091 105.842512 105.841458 5.485131216377D+02 PT1736.800S Wed Jun 7 08:57:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C H H H H H H H H H -0.394621 -0.386403 -0.226431 -0.233977 -0.504495 -0.174938 -0.507993 -0.516192 0.177906 0.174630 0.270635 0.282681 0.239612 0.238425 0.263503 0.259882 0.281170 0.378655 0.377954 0.00000 -10.04910 -10.04331 -9.94815 -9.91817 -9.91431 -1.02629 -1.02074 -0.94536 -0.94000 -0.81394 -0.71618 -0.69026 -0.60291 -0.55895 -0.52101 -0.47596 -0.44657 -0.44050 -0.43062 -0.41987 -0.41604 -0.40827 -0.38019 -0.37479 -0.35199 -0.33960 -0.33593 -0.32033 -0.31259 -0.28575 -0.28006 -0.24564 -0.23691 -0.18354 -0.06355 -0.05457 0.03152 0.03545 0.06544 0.10269 0.11115 0.12215 0.13391 0.14169 0.14735 0.16296 0.17081 0.18305 0.19286 0.19933 0.21223 0.22531 0.24169 0.26104 0.26675 0.30558 0.32709 0.36338 0.36958 0.37288 0.37982 0.39715 0.41018 0.41755 0.43234 0.45942 0.47960 0.49214 0.50624 0.52126 0.58094 0.60701 0.61088 0.62332 0.65337 0.66142 0.67330 0.71553 0.72412 0.74754 0.76842 0.79917 0.84117 0.84801 0.87572 0.88211 0.90559 0.94134 0.96166 0.98950 1.04642 1.06770 1.07299 1.13093 1.15118 1.16876 1.33218 1.35769 1.42598 1.55929 1.57970 1.68491 1.71587 22.35489 22.38049 22.55031 22.63360 22.65417 31.48689 41.44195 41.45397 41.52178 41.53124 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 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 -18.81891 -18.81369 -18.77826 -18.77248 -13.97460 -10.04910 -10.04331 -9.94815 -9.91817 -9.91431 -1.02629 -1.02074 -0.94536 -0.94000 -0.81394 -0.71618 -0.69026 -0.60291 -0.55895 -0.52101 -0.47596 -0.44657 -0.44050 -0.43062 -0.41987 -0.41604 -0.40827 -0.38019 -0.37479 -0.35199 -0.33960 -0.33593 -0.32033 -0.31259 -0.28575 -0.28006 -0.24564 -0.23691 -0.18354 -0.06355 -0.05457 0.03152 0.03545 0.06544 0.10269 0.11115 0.12215 0.13391 0.14169 0.14735 0.16296 0.17081 0.18305 0.19286 0.19933 0.21223 0.22531 0.24169 0.26104 0.26675 0.30558 0.32709 0.36338 0.36958 0.37288 0.37982 0.39715 0.41018 0.41755 0.43234 0.45942 0.47960 0.49214 0.50624 0.52126 0.58094 0.60701 0.61088 0.62332 0.65337 0.66142 0.67330 0.71553 0.72412 0.74754 0.76842 0.79917 0.84117 0.84801 0.87572 0.88211 0.90559 0.94134 0.96166 0.98950 1.04642 1.06770 1.07299 1.13093 1.15118 1.16876 1.33218 1.35769 1.42598 1.55929 1.57970 1.68491 1.71587 22.35489 22.38049 22.55031 22.63360 22.65417 31.48689 41.44195 41.45397 41.52178 41.53124 -0.00007 0.58054 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00333 -0.09537 0.00251 0.08833 0.00194 -0.00857 0.01305 -0.01278 -0.00865 0.00355 -0.00243 -0.00478 0.00206 -0.01377 0.00601 0.01543 -0.03201 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|19 H 1S|2S 1.13238 0.85935 0.95515 0.89176 1.05718 1.20351 1.18125 0.27786 0.44084 0.41060 1.13238 0.85934 0.95527 0.89236 1.16046 1.08915 1.19222 0.39434 0.31801 0.41508 1.13254 0.85917 0.97582 0.85562 1.23357 1.08103 1.06196 0.43312 0.38363 0.23323 1.13253 0.85918 0.97409 0.85931 1.12673 1.20322 1.04843 0.40540 0.43400 0.21567 1.15928 0.83119 0.82945 0.77446 1.03822 1.04467 1.00162 0.32119 0.33820 0.24296 1.17439 0.81421 0.72863 0.57263 0.84423 0.84408 0.88581 0.04358 0.09663 0.10953 1.17422 0.81414 0.72672 0.64680 0.86561 0.92324 0.90949 0.11776 0.19397 0.15240 1.17424 0.81414 0.72625 0.65623 0.90550 0.89312 0.89310 0.18967 0.12398 0.14728 1.17473 0.81396 0.81199 0.24747 0.83080 0.75268 0.82583 0.11715 0.17086 0.07336 1.17474 0.81399 0.81324 0.24675 0.76756 0.77816 0.85924 0.14968 0.10988 0.08604 0.51637 0.23889 0.50118 0.21132 0.50219 0.21065 0.50543 0.24057 0.50011 0.20166 0.50253 0.22990 0.49494 0.20812 0.47306 0.15108 0.47247 0.15189 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C H H H H H H H H H -0.409875 -0.408614 -0.249689 -0.258568 -0.581237 -0.113729 -0.524349 -0.523501 0.181183 0.200723 0.244747 0.287503 0.287159 0.253999 0.298232 0.267574 0.296945 0.375856 0.375641 0.00000 -3.92168646e-01 -1.96446808e-01 2.26830673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9968 -0.4993 0.5765 1.2551 -49.6914 -55.8651 -66.3235 -1.1618 -4.0595 4.8560 7.6019 1.4283 -9.0301 -1.1618 -4.0595 4.8560 13.1746 -21.4630 8.6703 -14.0433 -19.2305 -5.1947 -6.0109 9.1727 3.4831 -2.3892 -986.8863 -500.4127 -312.8396 -70.8656 20.4347 -23.7817 67.4924 45.3017 30.0058 -198.5466 -309.9284 -145.4262 31.5929 16.6476 -29.5459 0 -550.9455189 8.362E-9 1.931E-5 5.6518138,1.0618715,-6.7136853,-0.8637534,-3.0181546,3.6102833 C01 [X(C5H9N1O4)] -0.3921686 -0.1964468 0.2268307 @ 0.000027899 0.000003002 -0.000024476 -0.000002978 -0.000033297 -0.000004874 -0.000017250 0.000007416 -0.000037399 0.000004817 -0.000017420 0.000031278 0.000021762 -0.000009085 0.000008871 0.000028663 0.000006289 -0.000021523 -0.000001357 0.000008382 0.000003905 -0.000034579 -0.000012662 -0.000015689 -0.000019189 0.000017126 0.000074161 0.000017777 0.000043906 -0.000042136 -0.000008313 -0.000001659 0.000008428 0.000001909 0.000005302 0.000002467 0.000001834 0.000000235 0.000012218 0.000001218 -0.000008834 0.000001871 0.000006139 -0.000009982 0.000001783 -0.000014844 -0.000016519 -0.000003555 -0.000009903 0.000006178 0.000006137 -0.000012942 0.000017245 0.000001658 0.000009337 -0.000005624 -0.000003125 138.0578 AuxInfo=1/0/N:7,8,6,9,10,5,1,3,2,4/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:19OOO1O1NCCCC3C3HHHHHHHHH/rB:;;;;s5;s6;s6;s1s3s7;s2s4s8;s6;s7;s7;s8;s8;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000073064 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.0578 0 1 AuxInfo=1/0/N:7,8,6,9,10,5,1,3,2,4/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:19OOO1O1NCCCC3C3HHHHHHHHH/rB:;;;;s5;s6;s6;s1s3s7;s2s4s8;s6;s7;s7;s8;s8;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2089.inp" -scrdir="/scratch/" chk=000073064-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 000073064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 1 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 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| 0.000172 0.000059 0.037821 0.012754 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.793099e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 547.9113126817 118 276 118 39 39 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:7,8,6,9,10,5,1,3,2,4/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:19OOO1O1NCCCC3C3HHHHHHHHH/rB:;;;;s5;s6;s6;s1s3s7;s2s4s8;s6;s7;s7;s8;s8;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.834089 0.000000 2.317290 4.850061 0.000000 4.907226 2.315247 4.730792 0.000000 4.838066 4.390311 4.366286 3.044279 0.000000 3.796757 3.809221 2.938330 2.944570 1.475079 0.000000 2.403277 4.431555 2.483300 3.177027 2.443846 1.547107 0.000000 4.415805 2.406588 3.127564 2.486839 2.558634 1.559921 2.586692 0.000000 1.401884 4.855719 1.254122 4.153981 3.811700 2.567788 1.511703 3.140592 0.000000 4.876129 1.400553 4.123326 1.255513 3.093618 2.578043 3.167924 1.514045 3.874648 0.000000 4.039177 4.550477 2.778826 4.016901 2.094492 1.106443 2.154273 2.146384 2.737127 3.483229 0.000000 2.642513 5.450251 3.164706 3.961013 2.568487 2.163111 1.105761 3.522455 2.134485 4.125547 2.512026 0.000000 2.630527 4.129975 3.199734 2.515732 2.770403 2.200881 1.106112 2.855001 2.145937 2.864084 3.087151 1.764032 0.000000 5.433615 2.627628 3.901800 3.164050 2.849704 2.198372 3.534653 1.107593 4.098636 2.126158 2.450313 4.344238 3.885093 0.000000 4.074741 2.633598 2.432317 3.198562 3.498163 2.206660 2.825609 1.106599 2.800531 2.145973 2.485941 3.844701 3.182143 1.765696 0.000000 5.731969 4.703334 4.979157 3.687918 1.024131 2.115889 3.360865 2.921623 4.611028 3.571169 2.372889 3.459902 3.768636 2.813091 3.895422 0.000000 5.070089 4.129304 4.882752 2.398456 1.026196 2.100218 2.735372 2.824133 4.191057 2.817230 2.980165 2.933150 2.636829 3.213381 3.829711 1.707072 0.000000 0.996154 6.323575 2.384980 5.678604 5.688424 4.527245 3.269939 4.988623 1.967842 5.516345 4.630660 3.549495 3.553224 5.965124 4.450452 6.531968 5.976451 0.000000 6.335260 0.996536 5.628159 2.383603 4.951634 4.539154 5.011636 3.274325 5.504143 1.968589 5.384246 5.995443 4.512219 3.539071 3.553629 5.306931 4.502039 6.852388 0.000000 C5H9NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:7,8,6,9,10,5,1,3,2,4/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:19OOO1O1NCCCC3C3HHHHHHHHH/rB:;;;;s5;s6;s6;s1s3s7;s2s4s8;s6;s7;s7;s8;s8;s5;s5;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.7942889 0.8046481 0.7032449 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= 3081 NPrTT= 15813 LenC2= 2937 LenP2D= 10486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.87D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -550.641091466977 -550.732576420906 -0.091484953929 -550.798399042702 -0.065822621796 -550.217103526679 0.581295516024 -550.895367285009 -0.678263758330 -550.936461371121 -0.041094086112 -550.945201013336 -0.008739642215 -550.945496405300 -0.000295391964 -550.945506049205 -0.000009643905 -550.945498202462 0.000007846744 -550.945496952577 0.000001249884 -550.945498433162 -0.000001480585 -550.945498435562 -0.000000002400 -550.945498446603 -0.000000011041 -550.945498446784 -0.000000000181 -550.945498446910 -0.000000000126 -550.945498446918 -0.000000000008 -550.945498447 17 5.485132448599e+02 -2.388410659560e+03 7.410406035714e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25684303. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25678389. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.13D-15 1.67D-09 XBig12= 9.87D+01 4.56D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.13D-15 1.67D-09 XBig12= 1.88D+01 8.90D-01. 57 vectors produced by pass 2 Test12= 5.13D-15 1.67D-09 XBig12= 6.90D-02 4.79D-02. 57 vectors produced by pass 3 Test12= 5.13D-15 1.67D-09 XBig12= 4.28D-05 6.79D-04. 35 vectors produced by pass 4 Test12= 5.13D-15 1.67D-09 XBig12= 4.41D-09 7.47D-06. 4 vectors produced by pass 5 Test12= 5.13D-15 1.67D-09 XBig12= 3.79D-13 7.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 267 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.210 1.371 69.957 -1.784 3.982 70.587 104.982 0.036 113.202 -6.252 24.539 152.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT483.200S Wed Jun 7 09:00:36 2017 -18.81891 -18.81369 -18.77825 -18.77248 -13.97461 -10.04909 -10.04331 -9.94815 -9.91816 -9.91431 -1.02629 -1.02074 -0.94536 -0.94000 -0.81394 -0.71619 -0.69026 -0.60291 -0.55894 -0.52101 -0.47596 -0.44657 -0.44050 -0.43062 -0.41987 -0.41604 -0.40827 -0.38020 -0.37478 -0.35199 -0.33959 -0.33593 -0.32033 -0.31259 -0.28575 -0.28006 -0.24563 -0.23691 -0.18355 -0.06355 -0.05457 0.03152 0.03545 0.06544 0.10269 0.11115 0.12215 0.13391 0.14169 0.14736 0.16297 0.17080 0.18306 0.19287 0.19933 0.21222 0.22533 0.24170 0.26103 0.26671 0.30558 0.32710 0.36338 0.36961 0.37290 0.37988 0.39717 0.41021 0.41758 0.43234 0.45942 0.47960 0.49214 0.50626 0.52127 0.58094 0.60702 0.61089 0.62333 0.65337 0.66142 0.67331 0.71555 0.72413 0.74754 0.76842 0.79918 0.84121 0.84802 0.87571 0.88211 0.90560 0.94134 0.96165 0.98949 1.04643 1.06768 1.07299 1.13094 1.15118 1.16877 1.33217 1.35769 1.42599 1.55929 1.57970 1.68489 1.71586 22.35489 22.38049 22.55032 22.63360 22.65417 31.48688 41.44196 41.45397 41.52179 41.53125 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C H H H H H H H H H -0.409888 -0.408627 -0.249696 -0.258605 -0.581350 -0.113435 -0.524520 -0.523403 0.181224 0.200759 0.244710 0.287526 0.287182 0.253935 0.298172 0.267590 0.296936 0.375854 0.375636 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O N C C C C C -0.034034 -0.032991 -0.249696 -0.258605 -0.016824 0.131275 0.050188 0.028704 0.181224 0.200759 0.00000 4.35047154e-01 -1.73831929e-01 -1.55873680e-01 7.62100751e+01 1.37131741e+00 6.99573012e+01 -1.78445457e+00 3.98193469e+00 7.05872244e+01 -13.8166 -5.1791 -0.0006 0.0005 0.0009 8.3736 29.3771 47.0350 56.9113 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 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 29.3521 47.0145 56.8995 150.5220 174.7668 187.2058 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