Gaussian 09 GINC-KIMIK2110 CBGUSER 000146624 EM64L-G09RevD.01 20-Jul-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 168.10519999999997 0 1 AuxInfo=1/0/N:13,12,10,11,8,9,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:23OOO1CCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3200.inp" -scrdir="/scratch/" chk=000146624.chk nprocshared=8 mem=21GB #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 000146624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 13 4 5 7 13 7 5 6 14 7 15 8 9 10 16 11 17 12 18 12 19 20 21 22 23 1.4287 1.4334 1.3634 1.4311 1.2236 1.4958 1.49 1.0861 1.4673 1.0833 1.3949 1.395 1.3948 1.0866 1.3949 1.0868 1.3948 1.0861 1.395 1.0861 1.0861 1.0933 1.0942 1.0942 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 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 1 1 5 5 6 1 1 4 4 7 4 4 8 2 2 3 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 2 2 21 21 22 2 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 6 14 6 14 14 7 15 7 15 15 8 9 9 3 5 5 10 16 16 11 17 17 12 18 18 12 19 19 11 20 20 21 22 23 22 23 23 115.4499 116.6807 115.9212 119.7158 116.5573 116.6167 113.1247 117.2201 119.7111 117.9872 116.9325 120.0112 119.9968 119.9919 126.4124 109.5351 124.0525 120.01 121.3039 118.6848 119.9966 120.565 119.4384 119.999 120.0193 119.9817 120.0022 120.0067 119.9911 120.0002 120.0026 119.9972 108.1222 110.269 110.2043 108.7405 108.7157 110.7218 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 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 D41 D42 D43 D44 D45 13 13 7 7 7 6 6 14 14 1 1 5 5 14 14 1 1 4 4 15 15 4 4 9 9 4 4 8 8 6 6 16 16 6 6 17 17 8 8 18 18 9 9 19 19 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 13 13 13 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 5 21 22 23 7 15 7 15 8 9 8 9 8 9 2 3 2 3 2 3 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 0.0041 179.973 179.8233 61.0576 -61.4781 4.5991 -148.7581 154.1395 0.7824 -22.6616 157.4355 -90.0993 89.9978 120.3777 -59.5252 -160.3925 19.5773 -94.8134 85.1564 58.8172 -121.213 -179.8827 -0.293 0.0202 179.6099 179.8877 -0.1521 -0.0152 179.945 -0.0161 179.8992 -179.6165 0.2989 0.0061 179.9825 -179.9546 0.0218 0.007 179.9917 -179.9084 0.0763 -0.002 -179.9866 -179.9784 0.0369 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 117 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4601 LenP2D= 16111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.83D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00309 0.01277 0.01714 0.02072 0.02156 0.02157 0.02157 0.02160 0.02164 0.02177 0.02224 0.02304 0.02613 0.02968 0.03563 0.03998 0.10203 0.10756 0.12838 0.14655 0.14975 0.15867 0.15999 0.16000 0.16006 0.16011 0.16072 0.16229 0.17073 0.17792 0.21500 0.22009 0.22016 0.23466 0.24110 0.25103 0.25261 0.27526 0.29269 0.32286 0.32807 0.34333 0.34354 0.34519 0.35166 0.35201 0.35267 0.35271 0.35295 0.35380 0.35661 0.37132 0.41368 0.42055 0.42267 0.44577 0.46492 0.46510 0.46983 0.50533 0.52183 0.95260 RFO step: Lambda=-2.87378929D-08. 1 2 0.00091016 0.00000035 0.00000028 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 D41 D42 D43 D44 D45 2.84171 2.82693 2.64525 2.80373 2.36047 2.88677 2.82254 2.07976 2.83700 2.07255 2.67997 2.68321 2.66729 2.06611 2.66702 2.07418 2.67328 2.07018 2.67317 2.07047 2.07076 2.07606 2.08405 2.08419 2.01360 2.07552 1.97458 2.19898 1.98032 1.99849 2.04778 2.00985 2.14251 2.04214 1.98894 2.13395 2.06357 2.08526 2.15995 1.89041 2.23283 2.09252 2.07865 2.11200 2.10222 2.09065 2.09031 2.10332 2.08605 2.09382 2.09300 2.09291 2.09723 2.08991 2.09748 2.09576 1.82855 1.92167 1.92308 1.94192 1.94152 1.90620 -0.02399 3.11599 -3.13909 1.05446 -1.04919 0.00658 -2.61913 2.64101 0.01530 0.24608 -2.86472 -0.99566 2.17672 2.65761 -0.45319 2.86950 -0.27379 -2.19411 0.94578 0.44575 -2.69755 -3.11994 0.01653 -0.00951 3.12696 3.12964 -0.01073 0.01796 -3.12241 -0.00363 3.13713 -3.14000 0.00076 -0.01319 3.13852 3.12718 -0.00430 0.00847 3.14135 -3.13228 0.00060 -0.00005 -3.13295 3.13140 -0.00149 0.00004 -0.00007 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00026 0.00001 -0.00006 -0.00004 -0.00002 -0.00009 0.00002 0.00003 0.00003 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00004 -0.00017 -0.00002 -0.00002 0.00013 0.00018 -0.00006 -0.00003 -0.00013 0.00002 -0.00005 0.00007 -0.00002 0.00007 0.00001 -0.00007 0.00003 0.00004 -0.00007 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00002 -0.00001 0.00003 0.00003 0.00004 0.00004 -0.00009 -0.00009 0.00007 -0.00009 0.00006 0.00019 0.00026 0.00012 -0.00029 0.00001 -0.00006 0.00024 -0.00074 -0.00094 -0.00061 -0.00081 -0.00081 -0.00101 -0.00074 -0.00057 -0.00055 -0.00038 -0.00088 -0.00071 -0.00021 -0.00029 0.00000 -0.00008 0.00019 0.00018 -0.00001 -0.00002 0.00004 0.00012 0.00013 0.00021 -0.00002 0.00005 -0.00001 0.00006 -0.00007 0.00014 -0.00015 0.00006 0.00006 -0.00015 -0.00001 -0.00022 0.00022 -0.00011 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00010 -0.00003 -0.00004 -0.00002 0.00014 0.00002 0.00011 -0.00002 -0.00001 -0.00008 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00003 0.00004 -0.00001 0.00004 -0.00010 0.00016 0.00015 0.00020 -0.00024 0.00001 -0.00004 0.00022 -0.00036 -0.00026 -0.00018 -0.00008 -0.00035 -0.00025 0.00007 -0.00008 0.00021 0.00006 -0.00002 -0.00017 0.00006 0.00014 -0.00003 0.00004 -0.00014 -0.00005 -0.00005 0.00004 -0.00003 -0.00005 -0.00011 -0.00013 0.00020 0.00004 0.00011 -0.00005 0.00018 -0.00009 0.00020 -0.00007 -0.00026 0.00001 -0.00010 0.00017 0.00029 -0.00037 0.00002 -0.00005 -0.00004 -0.00002 -0.00010 -0.00002 0.00006 0.00004 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00005 -0.00019 -0.00006 -0.00004 0.00026 0.00020 0.00004 -0.00005 -0.00014 -0.00006 -0.00004 0.00006 -0.00002 0.00005 0.00000 -0.00005 0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00003 -0.00006 -0.00005 0.00006 -0.00005 -0.00003 0.00035 0.00041 0.00032 -0.00053 0.00002 -0.00009 0.00046 -0.00110 -0.00121 -0.00079 -0.00090 -0.00116 -0.00126 -0.00066 -0.00064 -0.00034 -0.00032 -0.00090 -0.00089 -0.00015 -0.00015 -0.00004 -0.00004 0.00004 0.00012 -0.00006 0.00002 0.00001 0.00007 0.00002 0.00008 0.00018 0.00009 0.00010 0.00001 0.00011 0.00004 0.00005 -0.00002 -0.00021 -0.00014 -0.00011 -0.00004 2.84200 2.82655 2.64527 2.80368 2.36043 2.88675 2.82244 2.07974 2.83706 2.07259 2.67994 2.68322 2.66730 2.06611 2.66703 2.07418 2.67329 2.07018 2.67317 2.07047 2.07076 2.07608 2.08405 2.08419 2.01359 2.07546 1.97439 2.19892 1.98028 1.99875 2.04798 2.00989 2.14247 2.04200 1.98888 2.13390 2.06363 2.08524 2.15999 1.89041 2.23278 2.09256 2.07866 2.11196 2.10222 2.09068 2.09029 2.10330 2.08605 2.09383 2.09302 2.09287 2.09725 2.08990 2.09747 2.09578 1.82857 1.92167 1.92310 1.94186 1.94147 1.90627 -0.02404 3.11595 -3.13874 1.05487 -1.04888 0.00605 -2.61911 2.64092 0.01576 0.24498 -2.86593 -0.99645 2.17582 2.65645 -0.45446 2.86884 -0.27444 -2.19445 0.94545 0.44484 -2.69844 -3.12009 0.01637 -0.00955 3.12692 3.12969 -0.01060 0.01790 -3.12239 -0.00362 3.13720 -3.13998 0.00083 -0.01301 3.13861 3.12728 -0.00429 0.00858 3.14139 -3.13223 0.00058 -0.00026 -3.13308 3.13128 -0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.003554 0.000910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.738750e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 13 4 5 7 13 7 5 6 14 7 15 8 9 10 16 11 17 12 18 12 19 20 21 22 23 1.5038 1.4959 1.3998 1.4837 1.2491 1.5276 1.4936 1.1006 1.5013 1.0967 1.4182 1.4199 1.4115 1.0933 1.4113 1.0976 1.4146 1.0955 1.4146 1.0956 1.0958 1.0986 1.1028 1.1029 -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|-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 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 1 1 5 5 6 1 1 4 4 7 4 4 8 2 2 3 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 2 2 21 21 22 2 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 6 14 6 14 14 7 15 7 15 15 8 9 9 3 5 5 10 16 16 11 17 17 12 18 18 12 19 19 11 20 20 21 22 23 22 23 23 115.3709 118.9185 113.1351 125.9925 113.4639 114.5049 117.3294 115.1557 122.7568 117.0062 113.9579 122.2662 118.2338 119.4767 123.7558 108.3124 127.9318 119.8928 119.0978 121.0087 120.4484 119.7857 119.7659 120.5111 119.5219 119.967 119.92 119.9151 120.1623 119.7432 120.1768 120.0781 104.7682 110.1036 110.1841 111.2638 111.241 109.2175 -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 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 D41 D42 D43 D44 13 13 7 7 7 6 6 14 14 1 1 5 5 14 14 1 1 4 4 15 15 4 4 9 9 4 4 8 8 6 6 16 16 6 6 17 17 8 8 18 18 9 9 19 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 13 13 13 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 5 21 22 23 7 15 7 15 8 9 8 9 8 9 2 3 2 3 2 3 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 -1.3744 178.5329 -179.8563 60.4162 -60.1144 0.3769 -150.0652 151.3186 0.8765 14.0994 -164.1364 -57.0472 124.7169 152.2697 -25.9662 164.4105 -15.6872 -125.7132 54.189 25.5394 -154.5583 -178.7595 0.9469 -0.5449 179.1616 179.3154 -0.6145 1.0288 -178.9011 -0.2079 179.7441 -179.9086 0.0433 -0.7557 179.8239 179.1742 -0.2462 0.4852 179.9861 -179.4665 0.0344 -0.0031 -179.5046 179.4158 -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|-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 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,12,10,11,8,9,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:23OOO1CCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.572271 0.000000 2.760593 2.310124 0.000000 1.428703 3.273977 3.296576 0.000000 1.433390 2.312997 2.379301 1.495753 0.000000 2.484555 3.501111 3.469915 1.490002 2.582031 0.000000 2.420699 1.363413 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-0.44863 -0.51540 0.08318 -0.23732 -0.18874 0.16890 0.27786 -0.29158 -0.59213 1.34428 -1.10981 -1.15009 -0.81381 -0.16471 -0.05370 0.00682 -0.02394 0.06096 0.02903 0.06202 0.02268 0.10621 0.46804 0.39875 0.00459 0.02208 -0.17445 0.01730 0.00368 -0.00112 -0.00491 -0.00640 -0.00012 -0.00117 0.03998 0.05313 -0.00969 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13260 0.85901 0.97220 0.94830 1.04704 1.16319 1.15781 0.26413 0.34601 0.35034 1.13231 0.85934 0.94863 0.87290 1.25352 0.99746 1.20245 0.45353 0.12753 0.38744 1.13251 0.85914 0.97877 0.84588 1.01340 1.30664 1.06876 0.36312 0.43163 0.19460 1.17430 0.81397 0.76499 0.55251 0.86879 0.87070 0.87217 0.01591 0.13743 0.14864 1.17423 0.81400 0.76688 0.52074 0.91922 0.82270 0.89729 0.09127 0.06198 0.10952 1.17431 0.81391 0.75707 0.38952 0.85689 0.86075 0.90983 0.01714 -0.03724 -0.12447 1.17450 0.81391 0.80958 0.20545 0.75408 0.86319 0.87964 0.17109 0.04931 0.06004 1.17435 0.81401 0.75405 0.54003 0.85583 0.87475 0.90145 0.10516 0.22647 0.12935 1.17434 0.81403 0.75109 0.53834 0.86508 0.85806 0.91469 0.15026 0.11178 0.22600 1.17438 0.81411 0.75672 0.50275 0.85787 0.85351 0.91384 0.11397 0.06810 0.16501 1.17438 0.81413 0.75606 0.50197 0.85514 0.86843 0.90308 0.10091 0.18860 0.06725 1.17438 0.81414 0.75638 0.51728 0.86775 0.86245 0.89416 0.18772 0.13524 0.03242 1.17427 0.81435 0.75110 0.66075 0.97940 0.76287 0.92688 0.19308 0.09564 0.16436 0.52019 0.22328 0.51708 0.22164 0.51561 0.21325 0.51987 0.23816 0.52011 0.24440 0.52054 0.24700 0.52041 0.24545 0.51607 0.24727 0.51382 0.24380 0.51337 0.23875 -0.3302 -2.5623 2.5973 3.6634 -69.4308 -71.0338 -74.6894 -2.3221 6.5057 2.8732 2.2872 0.6842 -2.9714 -2.3221 6.5057 2.8732 11.9321 -19.2218 8.4432 6.4371 -19.5986 -4.1407 -15.3380 9.3993 6.0935 11.3411 -1704.8057 -795.9661 -414.9632 39.3952 32.9773 -43.5789 2.5457 19.4875 -6.6212 -378.9195 -365.8899 -189.1432 9.6972 -2.6326 11.3748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,12,10,11,8,9,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:23OOO1CCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.720246 0.000000 2.992193 2.337277 0.000000 1.503767 3.615167 3.274630 0.000000 1.495945 2.352417 2.473790 1.527613 0.000000 2.581560 4.245360 3.403955 1.493622 2.691894 0.000000 2.560045 1.399807 1.249108 2.658799 1.501278 3.218152 0.000000 2.996106 4.635378 3.071595 2.550252 3.356501 1.418179 3.422038 0.000000 3.851204 5.080664 4.597852 2.500714 3.773084 1.419894 4.315804 2.451338 0.000000 4.399851 5.704556 4.091250 3.834490 4.704321 2.449225 4.603475 1.411469 2.820364 0.000000 5.024532 6.068574 5.330531 3.806451 5.010991 2.457436 5.299664 2.833088 1.411329 2.447000 0.000000 5.247726 6.342282 5.121219 4.329292 5.393598 2.836503 5.421662 2.453762 2.446321 1.414641 1.414578 0.000000 4.975401 1.483669 2.746402 4.909753 3.732919 5.261357 2.437312 5.379791 6.043108 6.231943 6.807490 6.893932 0.000000 2.184728 4.267813 4.316417 1.100559 2.209902 2.192204 3.545083 3.449024 2.681250 4.610265 4.074436 4.865275 5.653402 0.000000 2.198984 2.462134 3.335712 2.249002 1.096745 3.590496 2.189491 4.415534 4.478551 5.751093 5.800455 6.340242 3.933663 2.464102 0.000000 2.629365 4.451050 2.529233 2.764477 3.184510 2.171334 3.105570 1.093338 3.437593 2.185786 3.926350 3.449581 5.148412 3.777810 4.269153 0.000000 4.167490 5.253032 5.217223 2.696344 3.936891 2.183854 4.689855 3.445999 1.097608 3.917909 2.175937 3.439824 6.328617 2.451052 4.396909 4.342909 0.000000 5.038142 6.283827 4.397782 4.718396 5.430245 3.439446 5.147808 2.171682 3.915830 1.095494 3.440247 2.179336 6.640091 5.566686 6.513241 2.514585 5.013344 0.000000 5.985052 6.861719 6.330603 4.675963 5.895728 3.448626 6.223666 3.928718 2.175921 3.441715 1.095645 2.181500 7.577113 4.764192 6.588436 5.021957 2.502665 4.348216 0.000000 6.317034 7.288317 6.015759 5.425011 6.468391 3.932297 6.407834 3.445790 3.439763 2.181838 2.180723 1.095797 7.714452 5.938876 7.420309 4.355978 4.345070 2.512667 2.514279 0.000000 5.765937 2.058930 3.810857 5.611680 4.408886 6.055451 3.316860 6.327262 6.703579 7.170776 7.499332 7.714516 1.098605 6.216056 4.374628 6.168208 6.846310 7.635720 8.176377 8.524380 0.000000 5.142198 2.131272 2.723660 5.375819 4.101276 5.764823 2.728166 5.683606 6.715316 6.560402 7.466577 7.398921 1.102832 6.199206 4.341739 5.248033 7.094448 6.825657 8.316282 8.207889 1.817129 0.000000 5.250224 2.132342 2.737022 4.996534 4.085371 5.027954 2.727239 5.016430 5.689483 5.654467 6.253387 6.238782 1.102906 5.806133 4.496498 4.908232 6.079513 6.014881 6.988927 6.965171 1.816943 1.798153 0.000000 1.3567447 0.4851549 0.4405145 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= 147 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4526 LenP2D= 15665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.10D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.674821288864 -611.614286005470 0.060535283394 -611.813992457420 -0.199706451951 -611.768509042125 0.045483415296 -611.866158185972 -0.097649143848 -611.892414895024 -0.026256709051 -611.892611483488 -0.000196588464 -611.892713636228 -0.000102152740 -611.892716964379 -0.000003328151 -611.892834116440 -0.000117152062 -611.892834012149 0.000000104291 -611.892834392705 -0.000000380556 -611.892834441858 -0.000000049153 -611.892834467972 -0.000000026114 -611.892834468538 -0.000000000565 -611.892834468579 -0.000000000041 -611.892834468580 -0.000000000001 -611.892834469 17 6.099878656670e+02 -2.985561499504e+03 9.859095761149e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943071. IVT= 88196 IEndB= 88196 NGot= 2818572288 MDV= 2754350618 LenX= 2754350618 LenY= 2754327677 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29918333e-01 -1.00810087e+00 1.02187127e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006869823 0.049905943 -0.033195648 0.001086290 0.000084098 0.022265373 0.001944110 -0.008934133 -0.037914048 -0.022519379 -0.018676604 0.018242454 0.011293427 -0.005944227 0.017413552 0.008134148 0.010392903 0.003605269 0.000783455 0.006218019 0.014710934 -0.001415738 0.008158992 -0.011803740 0.000487272 -0.004376659 0.011166081 -0.004965145 0.000536821 -0.008199781 -0.002982741 -0.007789242 0.007395167 -0.010205003 -0.007450748 -0.004653504 0.004767875 -0.023696207 -0.006865508 -0.001568803 0.005160728 0.008004204 0.007748025 0.002028371 0.005557269 0.005870844 0.004025595 -0.000569558 0.003774576 -0.000398816 0.005700700 -0.002450525 0.001265119 -0.005775116 -0.002164402 -0.004816043 0.003972682 -0.005197985 -0.003942681 -0.001950352 0.000030774 -0.000377167 0.006431697 0.003329374 -0.000263621 -0.006874439 -0.002650273 -0.001110439 -0.006663687 0.049905943 0.011860428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.910837332775 -611.910854550529 -0.000017217754 -611.910854316132 0.000000234397 -611.910854662498 -0.000000346365 -611.910854676501 -0.000000014003 -611.910854689305 -0.000000012804 -611.910854689495 -0.000000000190 -611.910854689509 -0.000000000014 -611.910854689510 -0.000000000001 -611.910854690 9 6.090228281969e+02 -2.926823012973e+03 9.572255116814e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943071. IVT= 88196 IEndB= 88196 NGot= 2818572288 MDV= 2754350618 LenX= 2754350618 LenY= 2754327677 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= 11325 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 V V V V V V V V V V V V V V V V V V V -18.817683 -18.792839 -18.771313 -10.039205 -9.978864 -9.978648 -9.957381 -9.923542 -9.913412 -9.910821 -9.909933 -9.907123 -9.903982 -1.018943 -0.984912 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1.033437 1.045806 1.048917 1.077857 1.089564 1.131252 1.173459 1.223107 1.258784 1.318546 1.396694 1.487597 1.623685 1.647746 1.722964 22.264950 22.404521 22.492794 22.511643 22.551191 22.559442 22.611787 22.658329 22.679332 22.773208 41.482842 41.487792 41.542400 29.116156 29.117798 29.116809 15.956798 15.956327 15.956285 15.958553 15.954766 15.954943 15.955975 15.956241 15.955765 15.954480 2.464590 2.351293 2.832949 1.506188 1.697782 1.674859 1.612816 1.882566 1.627659 1.426484 1.660565 1.758122 1.257150 1.303858 1.376645 1.412603 1.894203 1.410491 1.638949 1.417986 1.237049 1.452653 1.505886 1.764772 1.207991 1.967868 1.673572 1.397089 1.672248 2.283798 2.231272 2.129103 1.361540 1.507918 2.195868 1.662720 1.391116 2.223358 2.163726 1.954192 1.319053 1.357584 1.568562 1.515464 1.547235 1.161803 1.188798 2.075180 1.459748 1.113618 1.308441 1.574693 1.623147 1.475194 1.198161 1.171960 1.275327 1.429125 1.555648 1.484354 1.341087 1.433220 1.661725 1.985831 1.620738 1.655193 1.423033 2.079517 2.040733 1.940887 1.610384 1.539726 1.766078 1.833279 1.834950 1.900753 1.811070 1.766932 1.717942 2.096377 2.390587 1.787581 2.116911 2.003714 2.161259 1.945430 2.183442 2.179837 2.146819 3.217956 1.936850 2.500193 2.241642 2.563332 2.342737 2.753903 2.453683 2.692352 2.747555 2.801349 2.823385 2.897740 2.908101 2.890264 2.806901 2.878598 2.921325 2.901886 2.883973 2.785725 3.056040 2.602444 2.778816 2.694319 2.671679 2.566833 2.799195 2.655078 2.691563 2.833030 2.908740 5.215132 5.080817 5.366767 57.414974 57.407698 57.393303 57.406392 57.406211 57.398523 57.390300 57.385448 57.396392 57.381346 105.849379 105.847759 105.841150 6.090228281969D+02 PT1382.600S 2017-07-20T17:35:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C H H H H H H H H H H -0.240635 -0.235116 -0.194452 -0.219422 -0.177824 0.382285 0.219195 -0.375461 -0.403668 -0.220270 -0.229949 -0.241939 -0.522697 0.256529 0.261280 0.271149 0.241971 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0.92621 0.93173 0.94524 0.98743 0.99402 1.02546 1.03344 1.04581 1.04892 1.07786 1.08956 1.13125 1.17346 1.22311 1.25878 1.31855 1.39669 1.48760 1.62368 1.64775 1.72296 22.26495 22.40452 22.49279 22.51164 22.55119 22.55944 22.61179 22.65833 22.67933 22.77321 41.48284 41.48779 41.54240 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81768 -18.79284 -18.77131 -10.03921 -9.97886 -9.97865 -9.95738 -9.92354 -9.91341 -9.91082 -9.90993 -9.90712 -9.90398 -1.01894 -0.98491 -0.94047 -0.78151 -0.70060 -0.69465 -0.67729 -0.62826 -0.60343 -0.55111 -0.53639 -0.50715 -0.48655 -0.46196 -0.44361 -0.42877 -0.41718 -0.41106 -0.39973 -0.39023 -0.37557 -0.36784 -0.36570 -0.35301 -0.33146 -0.31858 -0.31147 -0.30173 -0.29296 -0.26701 -0.24490 -0.23291 -0.22759 -0.21935 -0.07178 -0.04578 -0.03957 0.02088 0.04384 0.06234 0.08935 0.09598 0.10315 0.11153 0.12022 0.13045 0.14072 0.15119 0.15691 0.16557 0.16944 0.18238 0.19043 0.21000 0.21744 0.22123 0.22853 0.24454 0.24980 0.25735 0.26927 0.28158 0.28985 0.29915 0.30934 0.32642 0.33366 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13276 0.85889 0.98050 0.96783 1.04649 1.04255 1.21431 0.28959 0.32804 0.41475 1.13242 0.85927 0.95337 0.89266 1.16927 1.04942 1.19074 0.37576 0.24436 0.40340 1.13255 0.85912 0.97910 0.85914 1.09935 1.22270 1.04950 0.37865 0.41962 0.22523 1.17443 0.81394 0.76116 0.61204 0.86302 0.80747 0.89072 0.00253 0.11559 0.17255 1.17437 0.81402 0.76058 0.57923 0.91309 0.77276 0.89783 0.08871 0.06245 0.12844 1.17436 0.81399 0.75655 0.40533 0.86519 0.81160 0.92593 -0.06308 0.12157 -0.24309 1.17463 0.81397 0.80785 0.24106 0.75872 0.82415 0.86242 0.11916 0.07741 0.05977 1.17440 0.81401 0.75636 0.56044 0.90111 0.78442 0.92254 0.10612 0.20941 0.09835 1.17439 0.81406 0.75150 0.55380 0.88147 0.79799 0.93136 0.10453 0.20423 0.18594 1.17441 0.81414 0.75593 0.52459 0.88001 0.78578 0.93956 0.02795 0.18852 0.14790 1.17441 0.81416 0.75500 0.52337 0.88797 0.79426 0.92350 0.11448 0.21339 0.03059 1.17443 0.81417 0.75673 0.53011 0.89730 0.78960 0.91243 0.15701 0.21475 -0.01155 1.17437 0.81434 0.75231 0.67343 0.95259 0.77908 0.89724 0.19213 0.11382 0.15235 0.51523 0.24941 0.51079 0.23518 0.50881 0.20800 0.51582 0.25541 0.51570 0.25325 0.51603 0.25652 0.51580 0.25460 0.51286 0.25062 0.50928 0.24522 0.50951 0.24521 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C H H H H H H H H H H -0.275700 -0.270660 -0.224947 -0.213448 -0.191489 0.431656 0.260855 -0.327171 -0.399260 -0.238816 -0.231135 -0.234988 -0.501660 0.235354 0.254026 0.283190 0.228769 0.231050 0.227455 0.229610 0.236522 0.245501 0.245287 0.00000 9.07038409e-02 -1.04046476e+00 8.05619132e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2305 -2.6446 2.0477 3.3526 -64.3249 -76.2533 -71.0753 -3.6320 0.6535 3.3629 6.2262 -5.7021 -0.5241 -3.6320 0.6535 3.3629 20.3033 -12.2055 4.6336 22.2787 -32.0123 -11.2443 -9.6428 12.2755 -3.7633 8.8465 -2198.2566 -644.0082 -465.1754 104.8466 25.5433 27.8742 -56.8486 64.8087 -60.6037 -446.5275 -448.0013 -186.1176 -3.5611 8.4498 46.7263 0 -611.9108547 5.114E-9 2.483E-5 4.6290576,-4.2393927,-0.3896649,-2.7002966,0.4858817,2.5002062 C01 [X(C10H10O3)] 0.0907038 -1.0404648 0.8056191 @ 0.000077359 -0.000032290 0.000007118 0.000011121 -0.000003478 -0.000017499 -0.000002994 0.000005660 0.000004563 -0.000071704 -0.000065633 0.000048622 -0.000060034 0.000105928 -0.000065806 0.000022957 0.000014325 -0.000003126 0.000008562 -0.000027800 -0.000003629 -0.000000223 0.000002099 0.000013350 0.000005646 -0.000015255 0.000003871 -0.000003908 0.000002339 -0.000002442 -0.000003761 0.000003949 -0.000000281 -0.000000713 -0.000012751 0.000004302 -0.000011978 0.000024611 0.000004957 0.000015594 0.000011450 -0.000004667 0.000003886 -0.000004997 0.000011885 -0.000004231 0.000000770 -0.000000527 0.000001497 -0.000004763 0.000003874 -0.000002571 -0.000000293 0.000002128 0.000003070 -0.000003554 0.000006929 0.000000380 -0.000004497 0.000002471 0.000005582 -0.000001161 -0.000006602 0.000004259 0.000004566 -0.000004354 0.000002203 0.000000774 -0.000005136 168.10519999999997 AuxInfo=1/0/N:13,12,10,11,8,9,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:23OOO1CCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000146624 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,12,10,11,8,9,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:23OOO1CCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21323.inp" -scrdir="/scratch/" chk=000146624-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 000146624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000149 0.000044 0.110897 0.027621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.696157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 748.6638508844 150 352 150 47 47 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,12,10,11,8,9,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:23OOO1CCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.720246 0.000000 2.992193 2.337276 0.000000 1.503767 3.615166 3.274629 0.000000 1.495945 2.352417 2.473790 1.527613 0.000000 2.581560 4.245360 3.403954 1.493622 2.691894 0.000000 2.560045 1.399806 1.249108 2.658798 1.501278 3.218151 0.000000 2.996106 4.635377 3.071595 2.550252 3.356501 1.418179 3.422039 0.000000 3.851204 5.080664 4.597851 2.500715 3.773084 1.419895 4.315803 2.451338 0.000000 4.399851 5.704555 4.091250 3.834490 4.704321 2.449224 4.603475 1.411469 2.820363 0.000000 5.024532 6.068574 5.330531 3.806451 5.010991 2.457436 5.299664 2.833088 1.411329 2.447000 0.000000 5.247726 6.342281 5.121219 4.329292 5.393598 2.836503 5.421662 2.453762 2.446321 1.414641 1.414578 0.000000 4.975401 1.483669 2.746401 4.909753 3.732919 5.261356 2.437312 5.379790 6.043107 6.231943 6.807491 6.893932 0.000000 2.184727 4.267813 4.316417 1.100559 2.209902 2.192204 3.545083 3.449025 2.681250 4.610265 4.074435 4.865275 5.653401 0.000000 2.198984 2.462135 3.335712 2.249001 1.096745 3.590496 2.189491 4.415534 4.478551 5.751092 5.800455 6.340242 3.933663 2.464102 0.000000 2.629365 4.451050 2.529234 2.764478 3.184510 2.171334 3.105571 1.093338 3.437593 2.185786 3.926350 3.449581 5.148413 3.777810 4.269153 0.000000 4.167490 5.253031 5.217222 2.696344 3.936891 2.183855 4.689854 3.445999 1.097607 3.917908 2.175936 3.439823 6.328616 2.451052 4.396908 4.342909 0.000000 5.038143 6.283827 4.397783 4.718397 5.430246 3.439446 5.147809 2.171682 3.915830 1.095494 3.440247 2.179336 6.640091 5.566687 6.513241 2.514586 5.013344 0.000000 5.985052 6.861719 6.330603 4.675964 5.895728 3.448627 6.223666 3.928719 2.175921 3.441715 1.095645 2.181500 7.577113 4.764192 6.588435 5.021957 2.502665 4.348216 0.000000 6.317034 7.288317 6.015760 5.425011 6.468391 3.932298 6.407834 3.445790 3.439763 2.181838 2.180724 1.095797 7.714452 5.938876 7.420309 4.355978 4.345070 2.512666 2.514279 0.000000 5.765936 2.058930 3.810857 5.611679 4.408885 6.055451 3.316859 6.327261 6.703579 7.170775 7.499332 7.714515 1.098604 6.216056 4.374628 6.168209 6.846310 7.635720 8.176376 8.524380 0.000000 5.142198 2.131272 2.723659 5.375818 4.101275 5.764822 2.728165 5.683605 6.715315 6.560402 7.466577 7.398920 1.102832 6.199205 4.341739 5.248033 7.094448 6.825657 8.316281 8.207889 1.817129 0.000000 5.250224 2.132342 2.737022 4.996533 4.085371 5.027953 2.727239 5.016430 5.689483 5.654466 6.253387 6.238782 1.102906 5.806133 4.496498 4.908232 6.079513 6.014882 6.988927 6.965172 1.816943 1.798153 0.000000 C10H10O3 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 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,12,10,11,8,9,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.1/rA:23OOO1CCC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s9;s10s11;s2;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3567448 0.4851549 0.4405146 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= 4851 NPrTT= 25056 LenC2= 4526 LenP2D= 15665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.10D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.701633231578 -611.601037289987 0.100595941591 -611.820900440447 -0.219863150460 -611.825981036565 -0.005080596118 -611.880392954106 -0.054411917541 -611.910462899785 -0.030069945679 -611.910754340180 -0.000291440395 -611.910944963384 -0.000190623204 -611.910953479889 -0.000008516505 -611.910858261238 0.000095218651 -611.910857427634 0.000000833604 -611.910858851171 -0.000001423537 -611.910858855122 -0.000000003950 -611.910858981857 -0.000000126735 -611.910858984243 -0.000000002386 -611.910858984326 -0.000000000084 -611.910858984362 -0.000000000036 -611.910858984359 0.000000000004 -611.910858984 18 6.090227732208e+02 -2.926823038902e+03 9.572255558124e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 2.18D+02 7.31D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 7.63D+01 2.07D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 3.73D-01 6.75D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 1.69D-04 1.88D-03. 51 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 2.52D-08 1.94D-05. 4 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 4.17D-12 2.46D-07. 3 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 1.02D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 334 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.617 -14.964 98.211 -4.158 -11.443 100.705 224.301 -45.675 177.555 -10.092 -35.780 219.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT898.700S 2017-07-20T17:42:44.000+02:00 -18.81768 -18.79284 -18.77132 -10.03921 -9.97886 -9.97865 -9.95738 -9.92355 -9.91341 -9.91082 -9.90993 -9.90712 -9.90399 -1.01894 -0.98491 -0.94046 -0.78150 -0.70060 -0.69465 -0.67729 -0.62825 -0.60343 -0.55112 -0.53639 -0.50715 -0.48655 -0.46195 -0.44361 -0.42877 -0.41717 -0.41106 -0.39973 -0.39023 -0.37558 -0.36784 -0.36570 -0.35301 -0.33146 -0.31858 -0.31147 -0.30173 -0.29296 -0.26701 -0.24490 -0.23291 -0.22759 -0.21936 -0.07178 -0.04578 -0.03957 0.02089 0.04385 0.06235 0.08935 0.09598 0.10316 0.11152 0.12022 0.13044 0.14072 0.15119 0.15691 0.16557 0.16944 0.18237 0.19041 0.20999 0.21742 0.22127 0.22852 0.24454 0.24980 0.25736 0.26927 0.28159 0.28982 0.29918 0.30936 0.32639 0.33362 0.33944 0.34686 0.35129 0.36528 0.37446 0.38328 0.38714 0.39682 0.39874 0.40783 0.41500 0.42650 0.44645 0.45374 0.48203 0.49256 0.49619 0.51691 0.53734 0.55352 0.59957 0.61082 0.62512 0.66077 0.67379 0.68979 0.70379 0.70689 0.72766 0.74303 0.80517 0.82980 0.83684 0.86591 0.89936 0.90744 0.92622 0.93173 0.94524 0.98743 0.99402 1.02551 1.03342 1.04574 1.04891 1.07784 1.08957 1.13126 1.17345 1.22310 1.25875 1.31856 1.39669 1.48759 1.62369 1.64774 1.72295 22.26495 22.40452 22.49280 22.51165 22.55120 22.55944 22.61179 22.65833 22.67933 22.77321 41.48284 41.48779 41.54240 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C H H H H H H H H H H -0.275652 -0.270670 -0.224898 -0.213526 -0.191575 0.431656 0.260858 -0.327149 -0.399344 -0.238765 -0.231098 -0.235037 -0.501658 0.235358 0.254035 0.283237 0.228800 0.231038 0.227435 0.229646 0.236525 0.245503 0.245279 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.275652 -0.270670 -0.224898 0.021832 0.062460 0.431656 0.260858 -0.043912 -0.170544 -0.007726 -0.003662 -0.005391 0.225649 0.00000 -1.74084493e-01 -4.71077323e-01 -1.21970139e+00 1.38617095e+02 -1.49639275e+01 9.82106815e+01 -4.15813077e+00 -1.14426261e+01 1.00705328e+02 -15.3778 -5.2213 -0.0011 -0.0009 -0.0008 2.3162 32.2734 41.5758 84.4748 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2421 41.5151 84.4494 97.0145 129.4111 161.6510 191.5461 223.7423 298.4777 352.8006 380.3269 401.1001 405.1870 523.5886 576.1980 613.3906 639.7592 698.1579 702.6883 736.1830 766.3407 793.9688 846.8313 852.5819 870.9717 925.9913 945.3792 976.7305 989.3126 997.7321 1024.7326 1031.8635 1062.9615 1084.2259 1113.6352 1130.0443 1147.9296 1166.7234 1174.2133 1191.8627 1248.7983 1323.6041 1358.7757 1369.7339 1390.1560 1423.7064 1444.1824 1452.6162 1463.6873 1486.8204 1591.1729 1615.4467 1651.0967 3006.2213 3068.1255 3108.8380 3114.0907 3117.0421 3129.9584 3144.4128 3152.4813 3161.2940 3181.0698 4.5569 4.5629 1.8342 1.8001 4.0018 4.8500 4.6013 5.2587 5.8487 4.6274 6.7022 5.2066 3.0307 3.5535 5.5558 6.4615 6.1033 5.1078 2.0290 3.3052 2.2542 5.4828 7.2307 1.2566 4.8098 1.5031 4.8796 1.4027 5.4769 1.3397 2.1098 1.4795 1.3211 1.6205 1.2688 3.9843 1.4541 2.2110 1.0712 1.1181 1.4572 1.4862 1.5481 2.7178 4.4503 1.1970 2.1570 1.0498 1.0510 2.4000 5.9967 5.9357 9.9978 1.0295 1.0877 1.1047 1.0878 1.0898 1.0873 1.0930 1.1049 1.0988 1.0961 0.0028 0.0046 0.0077 0.0100 0.0395 0.0747 0.0995 0.1551 0.3070 0.3393 0.5712 0.4935 0.2932 0.5740 1.0868 1.4324 1.4718 1.4669 0.5903 1.0554 0.7800 2.0364 3.0551 0.5382 2.1498 0.7594 2.5695 0.7884 3.1583 0.7858 1.3053 0.9281 0.8795 1.1224 0.9271 2.9978 1.1290 1.7733 0.8702 0.9358 1.3389 1.5340 1.6840 3.0043 5.0671 1.4295 2.6506 1.3051 1.3267 3.1259 8.9453 9.1266 16.0583 5.4818 6.0325 6.2905 6.2152 6.2384 6.2757 6.3675 6.4694 6.4702 6.5350 0.7990 0.9293 0.5443 0.9063 0.3946 6.1601 9.7092 3.4259 11.0086 6.2864 0.2105 1.7698 0.6502 11.8186 11.6906 0.1438 16.4554 5.7903 65.6104 47.5276 24.8718 4.9259 17.5323 1.0300 2.4029 3.9291 11.0953 0.4573 0.1358 0.8631 11.9039 38.5329 16.4722 11.8259 1.0155 331.1382 12.9634 4.2123 0.1529 0.7888 9.8188 9.6859 24.4112 53.7289 4.1063 21.3935 18.0145 14.5142 12.0309 6.0923 0.5837 0.2412 117.9297 30.1407 18.1982 24.1882 5.7135 17.0096 2.5951 29.9964 15.8925 25.7359 4.3484 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.05 -0.06 -0.19 0.05 0.07 0.03 -0.09 -0.11 0.01 -0.07 -0.05 0.01 -0.06 -0.07 0.04 -0.03 -0.02 -0.03 -0.04 -0.04 0.01 -0.06 -0.03 0.12 0.05 0.04 0.06 0.00 0.01 0.17 0.11 0.07 0.14 0.09 0.06 -0.28 0.10 0.12 0.01 -0.07 -0.05 0.02 -0.06 -0.08 -0.05 -0.13 -0.07 0.14 0.08 0.05 0.04 -0.02 -0.01 0.23 0.18 0.11 0.18 0.13 0.09 -0.43 0.19 0.23 -0.13 0.11 0.21 -0.36 0.04 -0.04 0.02 0.04 -0.05 0.08 -0.07 -0.01 -0.17 0.13 0.18 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.00 -0.02 -0.04 -0.04 0.03 0.06 -0.11 -0.16 -0.11 0.12 0.13 0.04 -0.10 -0.15 -0.11 0.13 0.14 0.05 0.02 0.00 -0.03 0.05 -0.05 0.06 0.00 -0.05 -0.09 0.01 -0.01 -0.04 -0.19 -0.27 -0.16 0.21 0.24 0.11 -0.19 -0.26 -0.17 0.23 0.26 0.11 0.03 0.00 -0.03 0.19 -0.16 -0.04 -0.12 0.08 -0.01 0.05 -0.06 0.30 -0.03 0.04 -0.03 -0.01 -0.01 0.04 0.11 0.00 -0.04 0.00 0.04 -0.01 0.00 0.01 -0.03 0.00 0.04 0.01 0.04 0.00 -0.02 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