Gaussian 09 GINC-KIMIK2132 CBGUSER 000092549 EM64L-G09RevD.01 19-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 156.09449999999998 0 1 AuxInfo=1/0/N:12,10,4,5,8,11,9,6,7,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:24OOO1CCC3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s6;s2s6;s1;s2s8;s10;s4;s4;s5;s5;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8689.inp" -scrdir="/scratch/" chk=000092549.chk nprocshared=8 mem=31GB #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 000092549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 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 4 5 5 5 6 6 8 8 9 10 10 10 11 12 12 12 7 10 9 11 7 5 6 13 14 7 15 16 8 9 11 17 18 12 19 20 21 22 23 24 1.3663 1.4312 1.3589 1.3589 1.2233 1.53 1.4991 1.0977 1.0977 1.5117 1.0964 1.0963 1.4002 1.3605 1.3754 1.0806 1.0803 1.5139 1.0957 1.0957 1.0803 1.0935 1.095 1.0949 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 A39 A40 A41 7 9 5 5 5 6 6 13 4 4 4 7 7 15 4 4 8 1 1 3 6 6 11 2 2 6 1 1 1 12 12 19 2 2 8 10 10 10 22 22 23 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 10 11 6 13 14 13 14 14 7 15 16 15 16 16 8 9 9 3 5 5 11 17 17 6 18 18 12 19 20 19 20 20 8 21 21 22 23 24 23 24 24 115.5061 106.6156 112.3005 109.5871 109.8615 109.8514 108.7475 106.3118 112.0321 109.8555 110.2124 108.2415 107.7604 108.6449 126.2112 125.9786 107.8102 125.8943 108.8623 125.2434 105.2949 128.634 126.0709 109.7074 115.6245 134.6681 109.0042 109.4624 109.4664 109.7487 109.7466 109.3982 110.5719 115.6334 133.7947 110.9574 110.6009 110.6056 108.8388 108.8498 106.8744 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 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 D46 D47 D48 D49 D50 D51 10 10 7 7 7 11 11 9 9 6 6 6 13 13 13 14 14 14 5 5 13 13 14 14 4 4 15 15 16 16 4 4 9 9 4 4 8 8 6 6 17 17 1 1 1 19 19 19 20 20 20 1 1 1 1 1 2 2 2 2 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 7 7 10 10 10 9 9 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 3 5 12 19 20 6 18 8 21 7 15 16 7 15 16 7 15 16 8 9 8 9 8 9 1 3 1 3 1 3 11 17 11 17 2 18 2 18 2 21 2 21 22 23 24 22 23 24 22 23 24 0.0008 179.9243 -179.9945 -59.9455 59.9568 -0.0066 179.9955 -0.0031 179.957 -179.7433 59.9146 -59.7662 57.8777 -62.4644 177.8548 -58.5781 -178.9202 61.399 57.7035 -122.2724 179.9327 -0.0432 -64.0988 115.9253 178.767 -1.3088 -59.9564 119.9678 57.3683 -122.7076 -179.9944 0.1724 -0.0149 -179.8481 179.9932 -0.0095 0.0136 -179.9891 0.0111 -179.939 179.85 -0.1002 -179.9924 -59.1035 59.1017 60.1355 -178.9756 -60.7704 -60.1168 60.7721 178.9773 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|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-06 126 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4191 LenP2D= 14313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.99D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00167 0.00367 0.00574 0.00952 0.01633 0.02157 0.02224 0.02372 0.02487 0.03672 0.03759 0.04177 0.04517 0.04851 0.04933 0.05244 0.05510 0.05532 0.05682 0.05813 0.09280 0.09523 0.10681 0.12804 0.13154 0.13625 0.14474 0.15896 0.15981 0.16029 0.16066 0.16259 0.20620 0.21797 0.21985 0.22424 0.23467 0.23853 0.24831 0.27222 0.28797 0.29240 0.29898 0.31175 0.31991 0.33744 0.33945 0.34012 0.34056 0.34138 0.34164 0.34258 0.34382 0.34608 0.35014 0.35964 0.36086 0.36687 0.38987 0.45481 0.46315 0.51722 0.53742 0.56124 0.87402 RFO step: Lambda=-2.90995718D-09. 1 2 3 0.00317479 0.00000587 0.00000000 0.00000370 0.00000010 0.00000010 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 A39 A40 A41 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 D46 D47 D48 D49 D50 D51 2.64043 2.82978 2.66343 2.65760 2.36834 2.92510 2.85353 2.08636 2.09145 2.87346 2.09307 2.08835 2.75313 2.61750 2.61208 2.05846 2.05302 2.88165 2.08846 2.08834 2.05240 2.08878 2.08514 2.08516 2.02599 1.85286 1.95857 1.90185 1.89744 1.92822 1.92395 1.85034 1.95961 1.92190 1.94780 1.88760 1.89698 1.84548 2.21635 2.21735 1.84948 2.14765 1.92947 2.20602 1.87437 2.20996 2.19881 1.93005 2.01688 2.33624 1.86369 1.89028 1.88855 1.96601 1.96656 1.88598 1.91803 2.01706 2.34809 1.91617 1.93687 1.93638 1.89104 1.89087 1.89124 -0.01821 3.11342 -3.12727 -1.00572 1.03468 0.00062 -3.13648 -0.00095 3.13734 3.11563 1.01129 -1.03267 0.97439 -1.12995 3.10927 -1.03481 -3.13915 1.10007 1.11068 -2.02886 -3.04624 0.09740 -1.00692 2.13672 2.92698 -0.22499 -1.23217 1.89905 0.76354 -2.38843 -3.14041 0.01126 -0.00052 -3.13204 3.13982 -0.00740 -0.00007 3.13589 0.00092 -3.13650 3.13252 -0.00490 -3.14065 -1.05060 1.05301 1.06966 -3.12348 -1.01986 -1.06958 1.02047 3.12409 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 0.00000 -0.00001 -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 -0.00001 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 -0.00004 0.00000 -0.00002 -0.00002 0.00004 0.00005 -0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00007 -0.00004 0.00003 -0.00003 -0.00023 0.00019 -0.00013 0.00016 0.00004 0.00004 -0.00003 -0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00036 -0.00058 -0.00043 -0.00042 -0.00046 0.00002 0.00002 0.00000 -0.00001 -0.00115 -0.00080 -0.00082 -0.00121 -0.00086 -0.00088 -0.00121 -0.00086 -0.00088 -0.00013 -0.00014 -0.00014 -0.00015 -0.00008 -0.00009 -0.00402 -0.00425 -0.00442 -0.00465 -0.00436 -0.00459 0.00001 -0.00004 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00005 0.00004 0.00006 0.00003 0.00002 0.00004 0.00005 0.00004 0.00006 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00003 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00048 -0.00054 -0.00053 -0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00005 -0.00002 -0.00007 -0.00005 -0.00007 -0.00005 -0.00006 -0.00006 -0.00007 -0.00006 -0.00008 -0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00005 0.00004 0.00004 0.00003 0.00002 0.00001 -0.00006 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00003 0.00002 -0.00003 0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00007 -0.00001 0.00006 -0.00004 0.00003 0.00001 -0.00024 0.00018 -0.00015 0.00016 0.00003 0.00005 -0.00005 0.00000 -0.00002 0.00007 -0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00005 0.00000 -0.00003 0.00005 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00035 -0.00057 -0.00091 -0.00096 -0.00099 0.00000 0.00001 0.00000 0.00000 -0.00118 -0.00083 -0.00083 -0.00123 -0.00088 -0.00087 -0.00122 -0.00087 -0.00087 -0.00018 -0.00016 -0.00021 -0.00019 -0.00015 -0.00014 -0.00408 -0.00431 -0.00448 -0.00471 -0.00444 -0.00467 0.00001 -0.00004 0.00000 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00003 0.00001 0.00003 0.00008 0.00006 0.00008 0.00008 0.00006 0.00008 2.64037 2.82980 2.66342 2.65759 2.36837 2.92514 2.85351 2.08634 2.09146 2.87343 2.09312 2.08830 2.75313 2.61749 2.61207 2.05846 2.05302 2.88164 2.08846 2.08834 2.05240 2.08878 2.08514 2.08516 2.02598 1.85285 1.95859 1.90178 1.89744 1.92828 1.92391 1.85037 1.95962 1.92166 1.94798 1.88745 1.89715 1.84551 2.21641 2.21730 1.84948 2.14763 1.92954 2.20597 1.87435 2.20998 2.19880 1.93005 2.01690 2.33622 1.86372 1.89023 1.88855 1.96598 1.96661 1.88598 1.91804 2.01707 2.34806 1.91619 1.93686 1.93641 1.89103 1.89085 1.89125 -0.01856 3.11285 -3.12818 -1.00668 1.03368 0.00062 -3.13647 -0.00095 3.13735 3.11445 1.01046 -1.03350 0.97316 -1.13083 3.10839 -1.03603 -3.14002 1.09920 1.11051 -2.02902 -3.04644 0.09721 -1.00707 2.13658 2.92289 -0.22930 -1.23665 1.89434 0.75910 -2.39310 -3.14040 0.01122 -0.00052 -3.13209 3.13981 -0.00742 -0.00007 3.13588 0.00092 -3.13651 3.13257 -0.00485 -3.14063 -1.05059 1.05304 1.06974 -3.12341 -1.01978 -1.06950 1.02053 3.12416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.011071 0.003175 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.354741e-08 Optimization completed on the basis of negligible forces. -- 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 4 5 5 5 6 6 8 8 9 10 10 10 11 12 12 12 7 10 9 11 7 5 6 13 14 7 15 16 8 9 11 17 18 12 19 20 21 22 23 24 1.3973 1.4975 1.4094 1.4063 1.2533 1.5479 1.51 1.1041 1.1067 1.5206 1.1076 1.1051 1.4569 1.3851 1.3823 1.0893 1.0864 1.5249 1.1052 1.1051 1.0861 1.1053 1.1034 1.1034 -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 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 A39 A40 A41 7 9 5 5 5 6 6 13 4 4 4 7 7 15 4 4 8 1 1 3 6 6 11 2 2 6 1 1 1 12 12 19 2 2 8 10 10 10 22 22 23 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 10 11 6 13 14 13 14 14 7 15 16 15 16 16 8 9 9 3 5 5 11 17 17 6 18 18 12 19 20 19 20 20 8 21 21 22 23 24 23 24 24 116.0805 106.1608 112.218 108.968 108.7156 110.4789 110.2342 106.0168 112.2776 110.1167 111.6006 108.1515 108.6892 105.7383 126.9878 127.045 105.9672 123.0514 110.5503 126.3955 107.3932 126.6213 125.9827 110.5836 115.5588 133.8568 106.7817 108.3049 108.2062 112.6442 112.6754 108.0589 109.8951 115.5691 134.5355 109.7887 110.9747 110.9465 108.3487 108.339 108.3603 -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 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 D46 D47 D48 D49 D50 10 10 7 7 7 11 11 9 9 6 6 6 13 13 13 14 14 14 5 5 13 13 14 14 4 4 15 15 16 16 4 4 9 9 4 4 8 8 6 6 17 17 1 1 1 19 19 19 20 20 1 1 1 1 1 2 2 2 2 4 4 4 4 4 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 10 10 10 10 10 10 10 10 7 7 10 10 10 9 9 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 3 5 12 19 20 6 18 8 21 7 15 16 7 15 16 7 15 16 8 9 8 9 8 9 1 3 1 3 1 3 11 17 11 17 2 18 2 18 2 21 2 21 22 23 24 22 23 24 22 23 -1.0435 178.3856 -179.1794 -57.6235 59.2825 0.0354 -179.7068 -0.0546 179.7566 178.5126 57.9428 -59.1678 55.8283 -64.7415 178.1479 -59.2902 -179.86 63.0294 63.6375 -116.2452 -174.5366 5.5808 -57.6923 122.4251 167.7034 -12.891 -70.598 108.8075 43.7476 -136.8469 -179.9321 0.645 -0.0296 -179.4524 179.8984 -0.4241 -0.0041 179.6734 0.0526 -179.7084 179.4802 -0.2808 -179.946 -60.1951 60.3331 61.287 -178.9621 -58.4338 -61.2822 58.4687 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 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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 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13232 0.85931 0.94956 0.87633 1.00486 1.19256 1.25771 0.12805 0.37350 0.45460 1.13230 0.85938 0.95893 0.84565 1.20696 1.08774 1.16999 0.31712 0.23596 0.34455 1.13248 0.85920 0.97526 0.84192 1.31347 1.07024 1.01595 0.42494 0.22076 0.36026 1.17419 0.81422 0.72161 0.65733 0.85581 0.90156 0.94436 0.07174 0.14121 0.24848 1.17421 0.81412 0.72771 0.63947 0.85370 0.91078 0.93983 0.07821 0.14842 0.23526 1.17428 0.81404 0.75568 0.33451 0.91559 0.87390 0.85630 -0.12173 -0.06393 0.02252 1.17457 0.81397 0.80660 0.21293 0.89479 0.84109 0.73210 0.04224 0.07957 0.16544 1.17426 0.81414 0.74773 0.51353 0.90137 0.89211 0.88267 0.08750 0.16847 0.24569 1.17431 0.81412 0.76138 0.51597 0.78943 0.87855 0.93502 0.09848 0.19819 0.21169 1.17432 0.81426 0.74895 0.57332 0.70973 0.93245 0.98154 0.01408 0.09870 0.18793 1.17438 0.81418 0.77150 0.44354 0.95240 0.82813 0.79744 0.13473 0.13921 0.14189 1.17418 0.81434 0.72681 0.67221 0.90883 0.89341 0.93550 0.17673 0.15629 0.22438 0.51492 0.25408 0.51337 0.25267 0.51065 0.22778 0.51264 0.24034 0.51501 0.21817 0.51599 0.20788 0.51804 0.25804 0.51814 0.25838 0.51542 0.22306 0.51186 0.27237 0.51266 0.25906 0.51265 0.25829 -1.6489 1.7777 0.0260 2.4248 -65.4867 -73.9556 -69.2125 -1.8554 2.5821 5.1815 4.0649 -4.4040 0.3391 -1.8554 2.5821 5.1815 -63.2123 3.5631 -0.5639 31.2162 19.1916 6.3081 4.4961 -2.7720 -2.2445 5.6567 -3861.8644 -419.8330 -175.5482 85.5533 47.8382 11.0115 13.2341 -17.3754 -1.3992 -734.3992 -722.3207 -87.8294 39.8072 1.6045 1.4314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,10,4,5,8,11,9,6,7,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:24OOO1CCC3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s6;s2s6;s1;s2s8;s10;s4;s4;s5;s5;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.039427 0.000000 2.330905 6.594083 0.000000 3.764869 3.762988 2.894899 0.000000 2.399178 4.666025 2.478771 1.547898 0.000000 4.930560 2.297337 4.387560 1.510022 2.538468 0.000000 1.397255 6.087724 1.253271 2.548067 1.520567 3.889900 0.000000 5.507485 2.282858 5.398132 2.655161 3.280039 1.456895 4.710137 0.000000 6.018516 1.409429 5.320474 2.592068 3.641487 1.385121 4.941070 2.269656 0.000000 1.497455 8.449518 2.754982 4.996377 3.790698 6.292664 2.456503 6.939660 7.352714 0.000000 6.742770 1.406343 6.598506 3.754619 4.462761 2.288475 5.939052 1.382251 2.251152 8.197444 0.000000 2.426171 9.393217 4.244306 6.185435 4.808513 7.335425 3.726034 7.793561 8.415868 1.524905 9.023589 0.000000 4.094804 4.096468 2.718407 1.104055 2.173911 2.160011 2.754255 3.536777 2.733657 5.147806 4.428075 6.457898 0.000000 3.988026 4.359478 2.903685 1.106745 2.172615 2.158947 2.778465 2.968172 3.312052 5.078271 4.167917 6.314861 1.765820 0.000000 2.730533 4.549170 3.101328 2.191368 1.107604 2.782377 2.142023 3.559646 3.570243 4.113529 4.513204 4.980463 2.545326 3.094720 0.000000 2.534323 4.823114 3.241910 2.208325 1.105105 2.813679 2.147158 3.035082 4.060686 3.990950 4.297650 4.759061 3.105334 2.552050 1.764103 0.000000 5.287752 3.333322 5.447313 3.033412 3.353504 2.280886 4.669630 1.089290 3.324873 6.694042 2.206005 7.435521 4.070987 3.090183 3.811983 2.778507 0.000000 6.414182 2.118497 5.473409 3.076618 4.144942 2.276860 5.267224 3.348839 1.086410 7.650946 3.253292 8.786242 2.806652 3.843098 3.954700 4.771729 4.387995 0.000000 2.122098 8.631602 2.691836 5.189314 4.097578 6.528945 2.703988 7.362764 7.442805 1.105165 8.556234 2.201002 5.108825 5.379220 4.262975 4.549922 7.266859 7.585113 0.000000 2.120777 8.733407 2.700267 5.108479 4.120323 6.484766 2.714405 7.110017 7.618312 1.105103 8.429969 2.201339 5.276390 4.952111 4.683444 4.280022 6.795004 7.944788 1.788811 0.000000 7.633506 2.115615 7.629553 4.811437 5.433096 3.367280 6.919255 2.279469 3.253616 9.104187 1.086082 9.840387 5.512776 5.161446 5.456400 5.140935 2.786047 4.177875 9.516628 9.341533 0.000000 3.399292 10.423248 4.887766 7.107174 5.797886 8.328269 4.588450 8.835548 9.398588 2.165269 10.082299 1.105337 7.298433 7.176540 5.990344 5.805776 8.474704 9.719006 2.550808 2.551202 10.915141 0.000000 2.679841 9.390383 4.669934 6.290573 4.907340 7.346748 4.008564 7.607379 8.521226 2.178861 8.860820 1.103409 6.735466 6.325205 5.189902 4.612433 7.107873 9.016371 3.115129 2.550629 9.602865 1.790856 0.000000 2.680577 9.295353 4.664345 6.355866 4.887834 7.385333 4.000968 7.843882 8.364149 2.178516 8.980774 1.103421 6.604324 6.664429 4.813400 4.863761 7.560140 8.700445 2.549559 3.115099 9.773107 1.790756 1.789433 0.000000 2.9668190 0.3012810 0.2844617 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4174 LenP2D= 14172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.11D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.808629764521 -574.791228223647 0.017401540874 -574.985292537332 -0.194064313685 -574.893570023613 0.091722513719 -575.049587936950 -0.156017913337 -575.067208570302 -0.017620633352 -575.068281441014 -0.001072870712 -575.068409691060 -0.000128250046 -575.068414482112 -0.000004791052 -575.068448341895 -0.000033859783 -575.068447922800 0.000000419095 -575.068448554849 -0.000000632049 -575.068448555768 -0.000000000919 -575.068448569400 -0.000000013632 -575.068448570577 -0.000000001177 -575.068448570637 -0.000000000060 -575.068448570638 0.000000000000 -575.068448571 17 5.733019626241e+02 -2.671592082896e+03 8.593869796733e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.48726865e-01 6.99397165e-01 1.02114934e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006026253 0.017530983 -0.004414544 0.035511991 0.000893367 -0.016016773 -0.015380981 -0.039308708 0.010243552 0.003995744 -0.003904317 -0.000235610 0.001785586 -0.005414936 0.002333353 -0.041561310 -0.025851306 -0.003595119 0.032353090 0.026520211 -0.006997175 0.012243417 0.024842221 0.014361101 -0.006004682 -0.027230922 -0.019604022 -0.031292378 -0.004151309 0.000941073 0.011900885 0.030940185 0.019801608 0.004472380 0.007602111 -0.001924870 -0.001528109 -0.003904924 -0.001814435 -0.003746698 -0.002692831 0.004894424 0.000589693 0.005913971 -0.003974908 0.000437577 0.007361304 0.000004107 -0.002661063 0.002270021 0.003388116 -0.002253030 -0.003644598 -0.001860673 -0.000199759 -0.008058503 -0.001349984 -0.000173744 -0.006349783 0.005142370 0.002496210 0.003306432 0.001618025 -0.005995104 -0.002499323 0.000634318 -0.000530529 0.004403479 0.004877097 -0.000485440 0.001427175 -0.006451031 0.041561310 0.013565963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -575.081680859730 -575.081795650272 -0.000114790542 -575.081796027436 -0.000000377164 -575.081907641874 -0.000111614438 -575.081904497987 0.000003143887 -575.081907922814 -0.000003424827 -575.081908034189 -0.000000111375 -575.081908046906 -0.000000012717 -575.081908047804 -0.000000000898 -575.081908047843 -0.000000000038 -575.081908047840 0.000000000003 -575.081908048 11 5.723816978204e+02 -2.645627598445e+03 8.470834212361e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.825911 -18.804719 -18.761282 -10.028593 -9.957980 -9.951909 -9.946470 -9.918027 -9.916207 -9.910563 -9.907110 -9.898042 -1.012413 -1.006262 -0.929215 -0.752078 -0.717473 -0.695123 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1.294435 1.363053 1.418466 1.643737 1.667557 1.725122 22.332437 22.416175 22.465647 22.488838 22.591226 22.612435 22.629779 22.666701 22.717717 41.469376 41.504215 41.539918 29.116557 29.115743 29.117144 15.957441 15.959816 15.956818 15.955856 15.955760 15.955620 15.957353 15.954830 15.956602 2.500164 2.486159 2.813925 1.594166 1.616296 1.587069 1.742114 1.609420 1.564846 1.613190 1.411206 1.701089 1.258974 1.124072 1.619643 1.014825 2.053898 1.522413 1.546318 1.308576 1.483140 1.291313 1.400775 1.529545 1.337497 1.631435 1.735248 1.721847 1.874570 2.246341 1.654508 2.371624 1.265099 2.250288 1.813053 1.558955 2.150263 1.615359 1.516306 1.134450 1.153491 1.223023 1.198292 1.326524 1.724056 1.335222 1.151726 1.129372 1.379764 1.111735 1.622247 1.298493 1.431881 1.632961 1.606385 1.503682 0.972232 1.121073 1.387858 1.495878 1.464037 1.417618 1.226661 1.470971 1.682926 1.567744 1.794069 1.680204 1.669163 1.617327 1.791470 2.010104 2.082336 2.033679 2.461314 1.643318 2.136418 2.165737 2.536494 1.941224 2.230095 2.079359 2.979072 1.930082 2.220562 2.026753 3.250345 2.369933 2.128552 2.688803 2.597249 2.455808 2.677348 2.805744 2.652835 2.658323 2.987116 2.809517 2.760475 2.964540 3.029967 2.991508 3.041384 2.778613 2.806272 2.467094 2.568889 2.576545 2.593498 2.907146 2.771748 2.754416 2.735999 2.683532 2.775044 2.846640 2.832620 5.064776 5.161422 5.328112 57.405972 57.401662 57.401726 57.404593 57.407051 57.384496 57.400541 57.381283 57.383414 105.849045 105.850424 105.841630 5.723816978204D+02 PT1472.400S 2017-06-19T22:52:16.000+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 24 O O O C C C C C C C C C H H H H H H H H H H H H -0.228809 -0.158584 -0.214489 -0.530507 -0.521698 0.438856 0.236691 -0.427470 -0.377135 -0.235269 -0.197402 -0.682687 0.231008 0.233958 0.261570 0.247012 0.266815 0.276130 0.223920 0.223480 0.261511 0.215769 0.228275 0.229057 0.00000 -9.95191 -9.94647 -9.91803 -9.91621 -9.91056 -9.90711 -9.89804 -1.01241 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22.41618 22.46565 22.48884 22.59123 22.61243 22.62978 22.66670 22.71772 41.46938 41.50421 41.53992 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 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 -18.82591 -18.80472 -18.76128 -10.02859 -9.95798 -9.95191 -9.94647 -9.91803 -9.91621 -9.91056 -9.90711 -9.89804 -1.01241 -1.00626 -0.92922 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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 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13243 0.85925 0.95330 0.89772 0.98081 1.17624 1.25244 0.16312 0.38268 0.46789 1.13241 0.85929 0.96176 0.87741 1.17957 1.07052 1.16454 0.33382 0.25778 0.36733 1.13254 0.85916 0.97661 0.85714 1.30385 1.05925 1.01296 0.43338 0.23142 0.37573 1.17423 0.81424 0.72047 0.67798 0.84599 0.90197 0.93616 0.07404 0.15051 0.23702 1.17425 0.81415 0.72660 0.65384 0.84219 0.90949 0.93234 0.07413 0.15326 0.22643 1.17436 0.81411 0.75384 0.37719 0.90151 0.85757 0.84110 -0.11800 -0.05359 0.03759 1.17468 0.81397 0.80837 0.24587 0.88025 0.82901 0.71447 0.03624 0.06542 0.17483 1.17434 0.81418 0.74940 0.52598 0.89056 0.87664 0.87003 0.08209 0.17392 0.24683 1.17442 0.81415 0.76234 0.53631 0.77195 0.86492 0.91757 0.09588 0.19472 0.21394 1.17444 0.81423 0.75058 0.60045 0.67736 0.92055 0.97589 0.02697 0.09413 0.19270 1.17446 0.81421 0.77288 0.45872 0.94417 0.81218 0.78600 0.12645 0.13260 0.14674 1.17422 0.81437 0.72615 0.68202 0.90250 0.88376 0.93428 0.17691 0.14903 0.22891 0.51048 0.25192 0.50965 0.26051 0.50546 0.23413 0.50814 0.24261 0.51146 0.22944 0.51236 0.21356 0.51300 0.25891 0.51312 0.25872 0.51108 0.22905 0.50720 0.28078 0.50874 0.26155 0.50869 0.26099 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 24 O O O C C C C C C C C C H H H H H H H H H H H H -0.265884 -0.204432 -0.242032 -0.532602 -0.506683 0.414309 0.256886 -0.403960 -0.346204 -0.227301 -0.168415 -0.672128 0.237605 0.229838 0.260407 0.249252 0.259107 0.274075 0.228097 0.228154 0.259866 0.212021 0.229705 0.230318 0.00000 -6.97764671e-01 7.29550959e-01 7.68796071e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7735 1.8543 0.1954 2.5734 -65.4957 -73.8896 -69.4110 -1.5914 2.5884 4.6451 4.1031 -4.2909 0.1878 -1.5914 2.5884 4.6451 -77.4924 5.5261 1.8272 32.6194 23.2137 9.0506 2.3700 -2.9932 -0.2301 8.2365 -3989.6999 -440.0060 -172.8615 95.4119 48.0176 4.8315 4.8736 -26.2300 -9.3730 -755.7823 -750.6538 -89.5989 37.6060 -3.7857 1.1489 0 -575.081908 5.537E-9 7.135E-6 3.0505252,-3.1901424,0.1396172,-1.183133,1.9244065,3.4535084 C01 [X(C9H12O3)] -0.6977647 0.729551 0.0768796 @ 0.000005674 -0.000016286 -0.000005913 0.000006067 0.000007857 -0.000003859 -0.000003273 -0.000005015 -0.000011478 -0.000000314 0.000000570 -0.000017449 -0.000002746 -0.000020842 0.000015605 0.000004975 0.000005661 -0.000002703 0.000000708 0.000015078 0.000004382 0.000002910 -0.000002831 0.000004803 -0.000011019 0.000009082 0.000001640 0.000006427 0.000002917 0.000005807 -0.000006852 0.000001239 0.000007967 -0.000004697 -0.000005528 0.000004280 0.000002729 0.000005180 -0.000003616 -0.000000166 -0.000007800 -0.000007830 0.000002490 0.000014061 -0.000001707 -0.000001208 0.000003879 -0.000003192 -0.000000971 -0.000006729 0.000006480 0.000002625 0.000010161 -0.000006655 -0.000001029 0.000006796 -0.000009458 0.000002121 -0.000010733 -0.000005552 -0.000001631 0.000000373 0.000009003 0.000001146 -0.000000463 0.000002412 -0.000001929 -0.000007631 0.000009540 -0.000002036 0.000001002 0.000007493 156.09449999999998 AuxInfo=1/0/N:12,10,4,5,8,11,9,6,7,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:24OOO1CCC3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s6;s2s6;s1;s2s8;s10;s4;s4;s5;s5;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000092549 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:12,10,4,5,8,11,9,6,7,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:24OOO1CCC3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s6;s2s6;s1;s2s8;s10;s4;s4;s5;s5;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16840.inp" -scrdir="/scratch/" chk=000092549-Freq.chk nprocshared=8 mem=31GB #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 000092549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 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| 0.000087 0.000023 0.112975 0.035097 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.667413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 651.0805737383 144 336 144 45 45 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 24 24 24 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 0 156.09449999999998 AuxInfo=1/0/N:12,10,4,5,8,11,9,6,7,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:24OOO1CCC3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s6;s2s6;s1;s2s8;s10;s4;s4;s5;s5;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.039427 0.000000 2.330906 6.594083 0.000000 3.764870 3.762987 2.894899 0.000000 2.399179 4.666024 2.478771 1.547898 0.000000 4.930560 2.297337 4.387560 1.510021 2.538467 0.000000 1.397255 6.087723 1.253271 2.548067 1.520567 3.889900 0.000000 5.507485 2.282858 5.398132 2.655161 3.280038 1.456896 4.710137 0.000000 6.018516 1.409428 5.320474 2.592068 3.641486 1.385121 4.941070 2.269656 0.000000 1.497455 8.449518 2.754982 4.996377 3.790698 6.292663 2.456503 6.939659 7.352714 0.000000 6.742771 1.406342 6.598506 3.754619 4.462761 2.288476 5.939052 1.382251 2.251152 8.197444 0.000000 2.426171 9.393216 4.244306 6.185436 4.808513 7.335425 3.726034 7.793561 8.415868 1.524906 9.023589 0.000000 4.094805 4.096468 2.718408 1.104055 2.173910 2.160010 2.754255 3.536777 2.733657 5.147805 4.428075 6.457898 0.000000 3.988027 4.359478 2.903685 1.106745 2.172615 2.158947 2.778465 2.968171 3.312052 5.078271 4.167917 6.314861 1.765820 0.000000 2.730533 4.549170 3.101328 2.191368 1.107604 2.782377 2.142023 3.559646 3.570243 4.113529 4.513204 4.980462 2.545326 3.094720 0.000000 2.534323 4.823114 3.241910 2.208326 1.105106 2.813679 2.147158 3.035082 4.060687 3.990950 4.297651 4.759060 3.105334 2.552051 1.764104 0.000000 5.287753 3.333322 5.447313 3.033412 3.353504 2.280886 4.669629 1.089290 3.324872 6.694042 2.206005 7.435521 4.070986 3.090182 3.811983 2.778507 0.000000 6.414183 2.118497 5.473409 3.076619 4.144942 2.276860 5.267224 3.348840 1.086411 7.650946 3.253292 8.786243 2.806652 3.843098 3.954701 4.771730 4.387995 0.000000 2.122098 8.631601 2.691835 5.189314 4.097579 6.528945 2.703989 7.362764 7.442804 1.105165 8.556235 2.201003 5.108824 5.379220 4.262975 4.549922 7.266858 7.585113 0.000000 2.120777 8.733406 2.700267 5.108479 4.120323 6.484765 2.714406 7.110017 7.618312 1.105103 8.429969 2.201339 5.276390 4.952111 4.683444 4.280022 6.795004 7.944788 1.788811 0.000000 7.633506 2.115615 7.629553 4.811437 5.433095 3.367280 6.919254 2.279469 3.253616 9.104187 1.086082 9.840387 5.512776 5.161446 5.456400 5.140935 2.786046 4.177875 9.516628 9.341533 0.000000 3.399291 10.423247 4.887765 7.107174 5.797886 8.328269 4.588450 8.835547 9.398588 2.165269 10.082300 1.105337 7.298432 7.176540 5.990344 5.805776 8.474704 9.719006 2.550808 2.551202 10.915140 0.000000 2.679841 9.390384 4.669934 6.290573 4.907341 7.346748 4.008564 7.607379 8.521226 2.178862 8.860821 1.103409 6.735467 6.325206 5.189902 4.612432 7.107873 9.016372 3.115129 2.550629 9.602865 1.790856 0.000000 2.680577 9.295353 4.664345 6.355867 4.887835 7.385333 4.000968 7.843881 8.364149 2.178516 8.980774 1.103422 6.604323 6.664429 4.813399 4.863760 7.560139 8.700446 2.549559 3.115100 9.773106 1.790756 1.789433 0.000000 C9H12O3 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 0 156.09449999999998 AuxInfo=1/0/N:12,10,4,5,8,11,9,6,7,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:24OOO1CCC3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s6;s2s6;s1;s2s8;s10;s4;s4;s5;s5;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.9668190 0.3012811 0.2844617 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= 4656 NPrTT= 23724 LenC2= 4174 LenP2D= 14172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.11D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.838116184202 -574.789411960859 0.048704223343 -574.986450653595 -0.197038692737 -574.886271396242 0.100179257354 -575.058796904770 -0.172525508528 -575.080447718478 -0.021650813708 -575.081665968291 -0.001218249813 -575.081856520768 -0.000190552478 -575.081867277823 -0.000010757055 -575.081878594352 -0.000011316529 -575.081877941265 0.000000653087 -575.081878856921 -0.000000915656 -575.081878852057 0.000000004864 -575.081878875208 -0.000000023151 -575.081878877041 -0.000000001833 -575.081878877215 -0.000000000174 -575.081878877214 0.000000000001 -575.081878877216 -0.000000000002 -575.081878877 18 5.723818749316e+02 -2.645627960815e+03 8.470836332675e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 4160749568 MDV= 4106164487 LenX= 4106164487 LenY= 4106143310 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749180 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033436. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.94D-15 1.33D-09 XBig12= 1.49D+02 5.86D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 8.17D+01 3.11D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 2.93D-01 7.14D-02. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 1.75D-04 1.52D-03. 39 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 2.09D-08 1.53D-05. 5 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 2.12D-12 1.33D-07. 1 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 5.22D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 333 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.208 -2.734 96.053 6.390 6.468 73.952 196.078 -6.359 185.822 23.841 15.194 129.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT517.700S 2017-06-19T22:53:38.000+02:00 -18.82591 -18.80472 -18.76128 -10.02859 -9.95798 -9.95191 -9.94647 -9.91802 -9.91620 -9.91056 -9.90711 -9.89804 -1.01241 -1.00626 -0.92921 -0.75208 -0.71747 -0.69512 -0.67462 -0.61350 -0.56724 -0.52894 -0.51457 -0.50326 -0.47028 -0.44258 -0.43779 -0.41864 -0.40425 -0.39700 -0.38768 -0.37291 -0.36371 -0.36028 -0.35296 -0.34088 -0.33361 -0.32320 -0.31311 -0.30316 -0.29882 -0.25705 -0.24069 -0.22737 -0.20499 -0.04629 -0.03160 0.02010 0.05511 0.07497 0.08397 0.08954 0.10622 0.10833 0.11305 0.12856 0.13906 0.14619 0.15499 0.16034 0.16287 0.16553 0.17704 0.18350 0.18790 0.19646 0.20427 0.21638 0.23026 0.25182 0.25581 0.26590 0.26783 0.27144 0.28451 0.28836 0.29979 0.30502 0.31650 0.32153 0.34126 0.35499 0.36188 0.37188 0.38854 0.40310 0.41520 0.42732 0.42975 0.44938 0.45495 0.46259 0.48321 0.49499 0.51842 0.55715 0.59089 0.61578 0.64341 0.67279 0.70235 0.71457 0.73059 0.77303 0.78518 0.82753 0.83120 0.83954 0.85986 0.88772 0.90527 0.93415 0.94093 0.96102 0.98793 1.01031 1.02806 1.06150 1.06814 1.07526 1.08764 1.11329 1.15377 1.18392 1.21114 1.25459 1.29444 1.36306 1.41847 1.64375 1.66757 1.72511 22.33244 22.41618 22.46565 22.48885 22.59123 22.61244 22.62978 22.66670 22.71772 41.46938 41.50422 41.53992 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 24 O O O C C C C C C C C C H H H H H H H H H H H H -0.265884 -0.204419 -0.242065 -0.532614 -0.506727 0.414507 0.256973 -0.404053 -0.346323 -0.227360 -0.168431 -0.672099 0.237610 0.229827 0.260411 0.249261 0.259119 0.274092 0.228105 0.228174 0.259876 0.212014 0.229696 0.230311 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.265884 -0.204419 -0.242065 -0.065177 0.002944 0.414507 0.256973 -0.144934 -0.072232 0.228919 0.091445 -0.000078 0.00000 -7.03813872e-01 -7.27591558e-01 -1.41022149e-02 1.36207890e+02 -2.73415272e+00 9.60534004e+01 6.38959044e+00 6.46847361e+00 7.39524793e+01 -21.6239 -7.9042 -5.8098 -2.7450 -0.0009 -0.0009 -0.0006 33.8474 49.5528 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 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|A|A|A -11.6058 33.5676 49.5190 55.7385 65.6161 144.0040 153.4002 215.7975 249.3592 292.4930 300.5468 358.4284 444.8040 553.5220 588.5176 623.5245 637.2329 717.1030 731.9757 767.8614 781.6790 797.5909 818.4296 849.1612 856.1203 916.8880 961.5923 988.5160 1008.3905 1019.9214 1038.9855 1061.6262 1112.2805 1123.8578 1135.7807 1139.2319 1154.4925 1220.6820 1244.1161 1247.7811 1272.4217 1285.3020 1349.5872 1365.6794 1383.7707 1400.7881 1441.7241 1463.3828 1468.6111 1474.0470 1477.9367 1486.9873 1588.4383 1637.8584 2995.5946 2995.9856 3005.2208 3009.1407 3049.6494 3067.3764 3074.8960 3092.1849 3107.1399 3211.0140 3252.9480 3267.4371 3.7453 4.1202 3.2233 3.1665 2.7389 2.8599 2.7328 5.3189 1.2984 4.7068 2.8430 3.7351 3.6794 2.7391 3.8817 4.2207 3.2977 1.3667 2.7888 1.4496 1.5677 1.1003 3.4943 5.8418 1.3728 5.5142 3.1591 3.1973 2.0776 2.3390 2.7139 3.6411 2.2808 2.0796 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