Gaussian 09 GINC-KIMIK2102 CBGUSER 000154999 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 193.13290319999993 0 1 AuxInfo=1/0/N:9,10,6,7,13,14,11,12,5,4,15,8,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25FONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s4;s3;s5;s5;s6s8;s7s8;s9;s10;s1s13s14;s6;s7;s9;s10;s11;s12;s13;s14;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2132.inp" -scrdir="/scratch/" chk=000154999.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 000154999 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 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 1 0 2 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 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 R25 R26 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 3 25 8 24 5 6 7 9 10 11 16 12 17 11 12 13 18 14 19 20 21 15 22 15 23 1.3393 1.372 0.9722 1.4104 1.012 1.4466 1.3948 1.3949 1.3951 1.395 1.3949 1.0866 1.3949 1.0865 1.3949 1.3948 1.3949 1.0865 1.3948 1.0865 1.0867 1.0871 1.3949 1.086 1.3949 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 8 5 5 6 4 4 9 4 4 11 4 4 12 3 3 11 5 5 13 5 5 14 6 6 8 7 7 8 9 9 15 10 10 15 1 1 13 2 3 3 3 4 4 4 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 14 14 14 15 15 15 25 8 24 24 6 7 7 9 10 10 11 16 16 12 17 17 11 12 12 13 18 18 14 19 19 8 20 20 8 21 21 15 22 22 15 23 23 13 14 14 101.8467 122.4789 117.1583 120.3316 120.0155 119.9879 119.9967 119.9895 120.0408 119.9697 120.0074 122.5924 117.3733 119.9989 122.6093 117.3647 120.0528 119.949 119.9982 120.0122 122.6121 117.3485 120.023 122.5956 117.3542 119.9954 118.5978 121.4057 120.0034 119.3413 120.654 119.9999 120.0569 119.9418 119.9976 120.0584 119.9429 119.999 120.0034 119.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D52 D53 D54 D55 D56 D57 D58 25 25 2 2 24 24 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 9 9 4 4 16 16 4 4 17 17 3 3 12 12 3 3 11 11 5 5 18 18 5 5 19 19 9 9 22 22 10 10 23 23 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 3 3 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 24 11 12 11 12 9 10 9 10 11 16 11 16 12 17 12 17 13 18 13 18 14 19 14 19 8 20 8 20 8 21 8 21 6 20 6 20 7 21 7 21 15 22 15 22 15 23 15 23 1 14 1 14 1 13 1 13 118.3744 -63.6498 -1.2842 178.7901 -179.1975 0.8769 -30.0057 150.0548 149.9567 -29.9828 179.9647 -1.9691 0.0024 178.0686 -179.9705 -1.9122 -0.0081 178.0501 -179.9468 -1.8936 -0.0073 178.0459 179.9501 -1.995 0.0106 178.0655 0.0126 179.628 -178.1528 1.4627 -0.0011 179.5735 -178.1594 1.4153 -179.9474 0.4482 -0.0218 -179.6262 179.9418 0.3728 0.0161 -179.5529 0.0095 179.5798 -178.1443 1.426 -0.0162 179.5937 -178.1712 1.4387 179.9777 -0.0151 0.407 -179.5859 -179.9744 0.0184 0.4153 -179.5919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5445 LenP2D= 18649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.68D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00816 0.01226 0.01484 0.01902 0.01936 0.01940 0.02102 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02160 0.02163 0.02169 0.02209 0.13736 0.15090 0.15929 0.15990 0.15992 0.15993 0.15999 0.16003 0.16074 0.19454 0.21965 0.22001 0.22324 0.23015 0.23671 0.24020 0.24925 0.24995 0.25000 0.25005 0.25238 0.35083 0.35165 0.35212 0.35218 0.35220 0.35225 0.35276 0.35479 0.37929 0.40067 0.42140 0.42242 0.42709 0.43080 0.45546 0.45798 0.46417 0.46460 0.46476 0.46489 0.46515 0.46539 0.48664 0.51688 0.52180 0.55464 RFO step: Lambda=-7.76014907D-07. 1 2 3 0.00107294 0.00000215 0.00000000 0.00000450 0.00000420 0.00000420 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 D52 D53 D54 D55 D56 D57 D58 2.66650 2.78134 1.87870 2.69052 1.94526 2.81418 2.68707 2.69003 2.69087 2.69089 2.66067 2.07120 2.65659 2.07088 2.67865 2.68766 2.66547 2.06935 2.66561 2.06952 2.06520 2.07294 2.65516 2.06718 2.65519 2.06722 1.80289 1.99303 1.86922 2.00501 2.11871 2.11704 2.04742 2.11199 2.11395 2.05724 2.12750 2.08571 2.06925 2.12236 2.08848 2.07192 2.13019 2.06963 2.08138 2.12138 2.08723 2.07411 2.12129 2.08768 2.07372 2.09172 2.10732 2.08344 2.09594 2.09098 2.09603 2.06467 2.12267 2.09577 2.06469 2.12261 2.09580 2.07304 2.07305 2.13710 2.00190 -2.04082 -0.41418 2.79570 -2.58375 0.62612 -0.56549 2.57590 2.58177 -0.56002 3.14075 -0.04231 -0.00630 3.09383 3.13930 -0.03401 0.00315 3.11303 3.13863 -0.03612 -0.00277 3.10566 3.14039 -0.03545 -0.00140 3.10594 0.00149 3.10259 -3.09902 0.00209 0.00474 3.12322 -3.10543 0.01306 -3.06632 0.11521 0.00654 -3.09511 3.06565 -0.05277 -0.00961 -3.12803 0.00433 3.13245 -3.10434 0.02378 0.00381 3.13168 -3.10380 0.02407 3.13974 -0.00181 0.01141 -3.13014 3.13945 -0.00218 0.01135 -3.13028 0.00028 -0.00004 -0.00006 -0.00039 -0.00006 -0.00014 0.00000 0.00003 0.00000 0.00001 -0.00009 0.00000 -0.00008 0.00000 0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00004 -0.00002 -0.00010 -0.00013 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00003 0.00007 0.00008 -0.00004 -0.00010 -0.00009 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00002 -0.00005 0.00033 -0.00025 -0.00019 -0.00002 0.00007 0.00000 0.00005 0.00005 0.00002 0.00015 0.00001 0.00018 0.00017 0.00032 -0.00005 0.00017 -0.00005 0.00016 -0.00002 0.00002 0.00015 0.00009 0.00016 0.00008 -0.00023 -0.00098 -0.00115 -0.00044 -0.00008 -0.00008 0.00016 -0.00010 -0.00003 0.00013 0.00004 -0.00022 0.00018 -0.00008 -0.00015 0.00025 -0.00006 -0.00009 0.00015 -0.00004 -0.00013 0.00018 -0.00004 -0.00011 0.00016 -0.00019 0.00019 0.00000 -0.00008 -0.00014 0.00022 -0.00008 -0.00005 0.00013 -0.00007 -0.00005 0.00013 -0.00005 -0.00005 0.00010 0.00123 -0.00096 -0.00073 -0.00084 0.00198 0.00187 0.00061 0.00052 0.00054 0.00045 0.00005 0.00028 0.00012 0.00035 -0.00030 0.00022 -0.00038 0.00015 -0.00017 0.00027 -0.00008 0.00035 -0.00009 0.00031 -0.00018 0.00023 0.00012 0.00002 -0.00010 -0.00020 0.00039 0.00026 -0.00012 -0.00026 -0.00021 -0.00012 -0.00011 -0.00002 -0.00004 0.00010 -0.00014 0.00000 0.00023 0.00016 -0.00019 -0.00027 0.00027 0.00015 -0.00013 -0.00024 -0.00010 -0.00013 -0.00003 -0.00006 -0.00015 -0.00011 -0.00003 0.00001 0.00050 0.00066 -0.00031 -0.00021 0.00022 -0.00021 -0.00004 0.00011 0.00002 0.00003 -0.00020 -0.00011 -0.00017 -0.00015 -0.00009 -0.00016 0.00000 -0.00014 0.00001 -0.00015 0.00003 0.00000 -0.00020 -0.00011 -0.00021 -0.00011 -0.00048 -0.00061 -0.00045 -0.00106 0.00010 0.00012 -0.00022 0.00011 0.00001 -0.00011 0.00004 0.00002 -0.00007 0.00008 -0.00003 -0.00007 0.00014 0.00005 -0.00021 0.00005 -0.00008 0.00002 0.00005 -0.00010 0.00003 0.00019 0.00024 -0.00042 0.00011 0.00023 -0.00035 -0.00007 0.00019 -0.00012 -0.00008 0.00019 -0.00011 -0.00008 -0.00008 0.00016 0.00349 0.00125 -0.00225 -0.00189 -0.00018 0.00018 -0.00074 -0.00067 -0.00064 -0.00058 0.00002 -0.00017 -0.00008 -0.00026 0.00008 -0.00032 0.00018 -0.00022 0.00009 -0.00028 0.00003 -0.00034 0.00004 -0.00034 0.00010 -0.00028 -0.00007 0.00008 0.00011 0.00026 -0.00013 -0.00024 0.00027 0.00015 0.00048 0.00031 0.00012 -0.00004 -0.00036 -0.00026 -0.00003 0.00008 -0.00012 -0.00011 0.00025 0.00026 -0.00015 -0.00012 0.00023 0.00026 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00004 0.00003 0.00048 0.00061 0.00002 -0.00045 0.00003 -0.00023 0.00003 0.00011 0.00007 0.00008 -0.00018 0.00004 -0.00016 0.00003 0.00007 0.00016 -0.00005 0.00003 -0.00005 0.00002 0.00001 0.00002 -0.00005 -0.00003 -0.00005 -0.00003 -0.00071 -0.00157 -0.00157 -0.00149 0.00002 0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00008 -0.00019 0.00012 0.00000 -0.00018 0.00018 0.00009 -0.00004 -0.00006 0.00001 -0.00020 0.00020 0.00001 -0.00021 0.00020 0.00000 0.00043 -0.00043 0.00003 0.00010 -0.00013 -0.00015 0.00014 0.00001 -0.00016 0.00014 0.00001 -0.00013 -0.00013 0.00027 0.00471 0.00029 -0.00300 -0.00275 0.00182 0.00207 -0.00013 -0.00015 -0.00010 -0.00013 0.00007 0.00011 0.00004 0.00009 -0.00022 -0.00009 -0.00020 -0.00007 -0.00007 -0.00001 -0.00005 0.00002 -0.00005 -0.00003 -0.00007 -0.00005 0.00005 0.00010 0.00001 0.00007 0.00026 0.00002 0.00014 -0.00010 0.00026 0.00019 0.00001 -0.00006 -0.00040 -0.00016 -0.00016 0.00008 0.00011 0.00005 0.00006 -0.00001 0.00012 0.00003 0.00010 0.00001 -0.00004 -0.00006 0.00003 0.00000 -0.00008 -0.00005 0.00001 0.00004 2.66699 2.78195 1.87871 2.69007 1.94529 2.81395 2.68710 2.69014 2.69094 2.69097 2.66048 2.07124 2.65643 2.07091 2.67872 2.68782 2.66542 2.06938 2.66556 2.06954 2.06521 2.07296 2.65512 2.06716 2.65513 2.06720 1.80218 1.99147 1.86765 2.00352 2.11873 2.11708 2.04737 2.11199 2.11393 2.05726 2.12758 2.08552 2.06936 2.12236 2.08830 2.07210 2.13027 2.06959 2.08132 2.12139 2.08703 2.07430 2.12130 2.08747 2.07392 2.09172 2.10775 2.08301 2.09597 2.09107 2.09590 2.06452 2.12281 2.09578 2.06453 2.12276 2.09581 2.07290 2.07292 2.13737 2.00661 -2.04052 -0.41718 2.79295 -2.58193 0.62819 -0.56562 2.57575 2.58167 -0.56015 3.14081 -0.04220 -0.00625 3.09392 3.13908 -0.03410 0.00295 3.11296 3.13856 -0.03613 -0.00281 3.10568 3.14034 -0.03548 -0.00147 3.10589 0.00154 3.10269 -3.09900 0.00215 0.00500 3.12324 -3.10529 0.01295 -3.06606 0.11539 0.00655 -3.09518 3.06525 -0.05292 -0.00977 -3.12795 0.00444 3.13250 -3.10428 0.02377 0.00393 3.13171 -3.10370 0.02409 3.13971 -0.00187 0.01144 -3.13014 3.13937 -0.00223 0.01136 -3.13024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000391 0.000054 0.006741 0.001074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.233800e-06 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 R25 R26 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 3 25 8 24 5 6 7 9 10 11 16 12 17 11 12 13 18 14 19 20 21 15 22 15 23 1.4111 1.4718 0.9942 1.4238 1.0294 1.4892 1.4219 1.4235 1.4239 1.424 1.408 1.096 1.4058 1.0959 1.4175 1.4222 1.4105 1.0951 1.4106 1.0951 1.0929 1.097 1.4051 1.0939 1.4051 1.0939 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 2 2 8 5 5 6 4 4 9 4 4 11 4 4 12 3 3 11 5 5 13 5 5 14 6 6 8 7 7 8 9 9 15 10 10 15 1 1 13 2 3 3 3 4 4 4 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 14 14 14 15 15 15 25 8 24 24 6 7 7 9 10 10 11 16 16 12 17 17 11 12 12 13 18 18 14 19 19 8 20 20 8 21 21 15 22 22 15 23 23 13 14 14 103.298 114.1924 107.0987 114.8787 121.3931 121.2976 117.3086 121.008 121.1207 117.8713 121.8968 119.5026 118.5592 121.6024 119.6609 118.7124 122.0506 118.581 119.2544 121.546 119.5897 118.8376 121.5408 119.6153 118.8155 119.8467 120.7406 119.3725 120.0886 119.8042 120.0939 118.2966 121.6199 120.079 118.2979 121.6168 120.0807 118.7762 118.777 122.4467 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D52 D53 D54 D55 D56 D57 25 25 2 2 24 24 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 9 9 4 4 16 16 4 4 17 17 3 3 12 12 3 3 11 11 5 5 18 18 5 5 19 19 9 9 22 22 10 10 23 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 3 3 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 24 11 12 11 12 9 10 9 10 11 16 11 16 12 17 12 17 13 18 13 18 14 19 14 19 8 20 8 20 8 21 8 21 6 20 6 20 7 21 7 21 15 22 15 22 15 23 15 23 1 14 1 14 1 13 1 114.7003 -116.9302 -23.7307 160.1815 -148.0382 35.874 -32.4004 147.5882 147.9244 -32.087 179.9516 -2.4241 -0.3608 177.2635 179.8687 -1.9485 0.1807 178.3636 179.8305 -2.0697 -0.1584 177.9414 179.9309 -2.0314 -0.0802 177.9575 0.0854 177.7654 -177.5606 0.1195 0.2716 178.9476 -177.928 0.748 -175.6873 6.6008 0.375 -177.337 175.6489 -3.0233 -0.5506 -179.2228 0.2481 179.4762 -177.8656 1.3625 0.2181 179.4323 -177.8349 1.3793 179.8941 -0.1036 0.6537 -179.344 179.8771 -0.1252 0.6504 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 193.13290319999993 AuxInfo=1/0/N:9,10,6,7,13,14,11,12,5,4,15,8,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25FONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s4;s3;s5;s5;s6s8;s7s8;s9;s10;s1s13s14;s6;s7;s9;s10;s11;s12;s13;s14;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.577613 0.000000 9.776253 1.372042 0.000000 5.576094 5.071392 4.200162 0.000000 4.129460 6.488417 5.646797 1.446635 0.000000 6.389098 4.240961 3.705557 1.394785 2.461070 0.000000 6.388454 4.854640 3.704736 1.394874 2.460804 2.415875 0.000000 8.365883 2.439241 1.410373 2.789790 4.236425 2.415970 2.416007 0.000000 3.638051 7.110666 6.458263 2.461043 1.395127 2.909710 3.676863 5.079568 0.000000 3.637983 7.439925 6.458949 2.461534 1.394960 3.677664 2.910039 5.080382 2.415917 0.000000 7.763270 2.846267 2.430093 2.416019 3.739570 1.394889 2.789753 1.394897 4.282391 4.837502 0.000000 7.762719 3.699025 2.428760 2.415996 3.739348 2.789619 1.394893 1.394824 4.836500 4.282977 2.415948 0.000000 2.368052 8.500976 7.832927 3.739642 2.416363 4.282669 4.836556 6.443059 1.394877 2.789664 5.666137 6.095579 0.000000 2.368122 8.778172 7.833416 3.739920 2.416260 4.837328 4.282597 6.443631 2.789756 1.394773 6.096480 5.666332 2.416037 0.000000 1.339309 9.247428 8.436946 4.236786 2.790151 5.080206 5.079673 7.026575 2.416023 2.415922 6.443594 6.443148 1.394908 1.394927 0.000000 6.169708 4.848151 4.554638 2.181490 2.724937 1.086605 3.417150 3.382075 2.675399 4.022011 2.126081 3.875096 3.954679 4.965704 4.938665 0.000000 6.168732 5.791638 4.553176 2.181657 2.724701 3.417140 1.086502 3.381920 4.021366 2.675536 3.875114 2.125905 4.964907 3.954332 4.937906 4.345155 0.000000 4.491311 6.717587 6.235576 2.725023 2.181903 2.675386 4.021484 4.937975 1.086487 3.417262 3.954252 4.964971 2.125698 3.875094 3.381821 2.190490 4.568732 0.000000 4.491374 7.325683 6.236697 2.725641 2.181602 4.022386 2.676217 4.939301 3.417210 1.086510 4.966323 3.955505 3.875034 2.125689 3.381809 4.569358 2.191153 4.345387 0.000000 8.469636 2.534303 2.683582 3.391147 4.599186 2.139599 3.876241 2.169463 4.923772 5.769348 1.086736 3.410028 6.281837 6.964391 7.182757 2.414819 4.961789 4.411644 5.965519 0.000000 8.479265 4.038771 2.668662 3.396690 4.606940 3.876670 2.147946 2.161846 5.774923 4.935050 3.405499 1.087119 6.971334 6.293116 7.192110 4.962213 2.427183 5.968533 4.424823 4.317782 0.000000 2.615756 9.115021 8.556916 4.613498 3.400830 4.943784 5.779940 7.200352 2.154629 3.875623 6.302446 6.977659 1.085975 3.399764 2.153433 4.434232 5.971302 2.438175 4.960927 6.789834 7.889192 0.000000 2.615924 9.570037 8.557796 4.613990 3.400797 5.781021 4.943940 7.201343 3.875823 2.154641 6.978995 6.303003 3.399869 1.086082 2.153551 5.972402 4.433982 4.961092 2.438259 7.883534 6.802465 4.296020 0.000000 10.323561 2.043101 1.012015 4.791066 6.218930 4.521434 4.026785 2.110670 7.145122 6.883016 3.345774 2.639187 8.492424 8.273027 8.989825 5.445332 4.695339 7.011547 6.526860 3.691499 2.447143 9.272012 8.913067 0.000000 11.086373 0.972187 1.837204 5.595710 7.007341 4.799486 5.323804 2.970017 7.572892 7.995625 3.433572 4.134875 8.967244 9.326934 9.758777 5.403947 6.216441 7.117962 7.906876 3.118000 4.368857 9.542058 10.136915 2.256308 0.000000 2.5897799 0.2307416 0.2143070 -9.90483 -9.90399 -9.90393 -9.90200 -9.90192 -9.89994 -9.89923 -9.89642 -9.89549 -9.89216 -1.12909 -1.03885 -0.81606 -0.79487 -0.76086 -0.70120 -0.68930 -0.67894 -0.64457 -0.57927 -0.57033 -0.55646 -0.52996 -0.51934 -0.49711 -0.48662 -0.45255 -0.43955 -0.40830 -0.40305 -0.40266 -0.39567 -0.39217 -0.38477 -0.37138 -0.35731 -0.34822 -0.33583 -0.32145 -0.30863 -0.30557 -0.29287 -0.28820 -0.25951 -0.23242 -0.22610 -0.21274 -0.16209 -0.04409 -0.04133 -0.03051 0.01401 0.02069 0.04714 0.07747 0.09529 0.09886 0.11190 0.12254 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-22.7981 64.9719 -7.1710 1.3678 2.4901 -2.6427 -4574.3003 -537.3364 -139.5321 -54.8146 372.5715 -13.4149 1.6050 -6.0737 -0.4250 -814.1187 -873.5741 -124.8186 54.9137 10.7184 4.2888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.13290319999993 AuxInfo=1/0/N:9,10,6,7,13,14,11,12,5,4,15,8,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25FONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s4;s3;s5;s5;s6s8;s7s8;s9;s10;s1s13s14;s6;s7;s9;s10;s11;s12;s13;s14;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.750079 0.000000 10.007388 1.471821 0.000000 5.721895 5.109950 4.286147 0.000000 4.232694 6.564513 5.775043 1.489201 0.000000 6.574616 4.231370 3.760993 1.421938 2.538842 0.000000 6.575845 4.867648 3.736486 1.423502 2.539008 2.430131 0.000000 8.586734 2.431226 1.423763 2.864843 4.354044 2.445020 2.450273 0.000000 3.704452 7.252251 6.619259 2.535778 1.423946 3.040285 3.776203 5.231330 0.000000 3.704546 7.522513 6.626721 2.537196 1.423958 3.775430 3.040090 5.234552 2.439481 0.000000 7.964630 2.831299 2.485618 2.473860 3.838895 1.407964 2.819837 1.417481 4.424191 4.964313 0.000000 7.962595 3.721129 2.446907 2.469810 3.834992 2.813315 1.405808 1.422247 4.960019 4.421872 2.449988 0.000000 2.423646 8.651107 8.012133 3.836948 2.473613 4.426395 4.966851 6.613630 1.410507 2.828152 5.821882 6.243193 0.000000 2.423667 8.881651 8.018353 3.837926 2.473623 4.965766 4.426897 6.616257 2.828083 1.410579 6.246714 5.820127 2.463077 0.000000 1.411054 9.350046 8.596410 4.310841 2.821641 5.194526 5.195530 7.175681 2.417152 2.417241 6.574165 6.571713 1.405053 1.405066 0.000000 6.313423 4.859416 4.640038 2.181327 2.756148 1.096031 3.428875 3.429163 2.773620 4.066731 2.158500 3.908616 4.063999 5.045714 5.012275 0.000000 6.317770 5.831386 4.601897 2.184312 2.758328 3.429766 1.095864 3.435072 4.071950 2.772205 3.915295 2.158110 5.051357 4.064845 5.016209 4.345698 0.000000 4.582634 6.850235 6.349549 2.751293 2.183273 2.770771 4.065255 5.042234 1.095053 3.435956 4.058871 5.037173 2.163022 3.922694 3.406932 2.288233 4.571280 0.000000 4.582559 7.343111 6.364917 2.754092 2.183634 4.064805 2.770187 5.048631 3.436212 1.095143 5.042596 4.057862 3.922842 2.162918 3.406936 4.565286 2.281326 4.348768 0.000000 8.694634 2.482661 2.723773 3.463082 4.716916 2.179386 3.912165 2.173296 5.098692 5.904289 1.092857 3.438382 6.468820 7.127968 7.336984 2.490666 5.007762 4.567433 6.041766 0.000000 8.686323 4.077669 2.671066 3.457940 4.708870 3.910162 2.170847 2.188759 5.900184 5.085799 3.446678 1.096954 7.122959 6.456946 7.328616 5.005560 2.477553 6.040890 4.550719 4.348243 0.000000 2.648554 9.303051 8.753124 4.725889 3.471098 5.111987 5.919191 7.388032 2.191816 3.921847 6.481014 7.137726 1.093907 3.446055 2.170592 4.581461 6.063194 2.512452 5.016495 7.009278 8.050186 0.000000 2.648621 9.675790 8.763370 4.727283 3.471117 5.917885 5.112373 7.392152 3.921798 2.191866 7.141427 6.480078 3.446085 1.093928 2.170639 6.056408 4.580727 5.016371 2.512161 8.053200 6.995391 4.335583 0.000000 10.489671 2.028994 1.029388 4.815713 6.283900 4.496339 4.026197 2.078435 7.271075 6.959421 3.320596 2.641834 8.632467 8.369084 9.084811 5.434698 4.734787 7.118233 6.540931 3.636766 2.482254 9.443698 9.016943 0.000000 11.214654 0.994164 1.956464 5.612803 7.052525 4.672212 5.414827 2.981497 7.619370 8.102715 3.278131 4.277834 9.026208 9.441950 9.820436 5.233441 6.379630 7.105563 7.998928 2.799207 4.611839 9.605213 10.283798 2.603648 0.000000 2.4937047 0.2209962 0.2062514 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5424 LenP2D= 18479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.69D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -691.920910236630 -691.971795121374 -0.050884884744 -692.100484141560 -0.128689020186 -691.740331579070 0.360152562490 -692.115355433348 -0.375023854278 -692.154491957621 -0.039136524273 -692.154635759688 -0.000143802067 -692.154644998918 -0.000009239230 -692.154647056194 -0.000002057276 -692.154633945271 0.000013110923 -692.154634006524 -0.000000061253 -692.154634008237 -0.000000001713 -692.154634054671 -0.000000046435 -692.154634058045 -0.000000003374 -692.154634058077 -0.000000000031 -692.154634058100 -0.000000000023 -692.154634058 16 6.898554694916e+02 -3.386055912749e+03 1.120114571205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 2818572288 MDV= 2712824229 LenX= 2712824229 LenY= 2712794888 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79785959e+00 -3.76367431e-01 7.40998844e-01 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 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.052748214 0.002372874 -0.000524155 0.017474360 0.024514103 -0.019925081 -0.044221045 -0.042290208 0.010828160 -0.011439657 0.001026587 -0.000374673 0.009916918 -0.000610303 0.000226976 0.016074827 0.006306872 -0.000934116 0.016118968 -0.009908354 0.002244238 0.037581742 0.008973284 -0.001027126 -0.013449104 0.009547328 0.002461777 -0.014159676 -0.008397008 -0.002788914 -0.005078208 0.020909219 -0.004578124 -0.003737981 -0.017282613 0.003151206 -0.007617966 0.011782171 0.002743129 -0.008834480 -0.011080980 -0.002857396 0.044845173 -0.002035246 0.000404958 -0.005849539 0.002595835 -0.001157649 -0.006061226 -0.002186528 0.001049430 0.005832598 0.001717161 0.001148927 0.005693866 -0.002273091 -0.001106725 0.006313370 0.001250353 -0.001199336 0.004157113 -0.005646508 0.001517774 -0.004581893 0.004763573 0.001507120 -0.004936109 -0.004277398 -0.001626036 0.004572343 -0.008186909 -0.004693331 0.014133820 0.018415787 0.015508969 0.052748214 0.014314958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -692.180844354328 -692.180900422931 -0.000056068603 -692.180898412170 0.000002010760 -692.180901933301 -0.000003521131 -692.180891746542 0.000010186760 -692.180891519714 0.000000226828 -692.180891878615 -0.000000358901 -692.180891894834 -0.000000016220 -692.180891906135 -0.000000011301 -692.180891906480 -0.000000000344 -692.180891906491 -0.000000000011 -692.180891906492 -0.000000000002 -692.180891906 12 6.887872294556e+02 -3.351471739810e+03 1.103401475545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 2818572288 MDV= 2712824229 LenX= 2712824229 LenY= 2712794888 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= 14535 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -24.269070 -18.811819 -14.065176 -9.987126 -9.953112 -9.923137 -9.917666 -9.917576 -9.916126 -9.915935 -9.915220 -9.912499 -9.911396 -9.909471 -9.906265 -1.096656 -0.990473 -0.815861 -0.793312 -0.761890 -0.701352 -0.691107 -0.680538 -0.646846 -0.575462 -0.567802 -0.551207 -0.530100 -0.492054 -0.483382 -0.480935 -0.452182 -0.433865 -0.408568 -0.401687 -0.399935 -0.390597 -0.389161 -0.385637 -0.377303 -0.362797 -0.343603 -0.334399 -0.320171 -0.318072 -0.308375 -0.296258 -0.272940 -0.261068 -0.238066 -0.231218 -0.224431 -0.179944 -0.059324 -0.050265 -0.041146 -0.014691 0.005374 0.049221 0.052433 0.076233 0.085952 0.091488 0.109555 0.111685 0.132019 0.136376 0.147565 0.153998 0.163272 0.171275 0.179894 0.194242 0.207500 0.215338 0.219118 0.233667 0.251499 0.266990 0.281347 0.290001 0.295687 0.302961 0.317788 0.320600 0.322544 0.331034 0.346218 0.350038 0.355906 0.361579 0.371010 0.373383 0.380485 0.382161 0.385792 0.398815 0.406301 0.413172 0.418245 0.424698 0.437282 0.446276 0.451785 0.458545 0.465596 0.475708 0.483264 0.492080 0.523872 0.529452 0.545540 0.567742 0.598584 0.609181 0.620880 0.631364 0.633190 0.646939 0.652069 0.679807 0.691614 0.708192 0.752646 0.763828 0.800683 0.805107 0.838074 0.882953 0.890752 0.896263 0.913034 0.914651 0.926680 0.941121 0.960386 0.969957 0.984707 1.011325 1.032343 1.041301 1.055633 1.101966 1.172713 1.190751 1.197220 1.208901 1.215468 1.331396 1.350608 1.420829 1.447201 1.463774 1.576579 1.930553 22.245295 22.406464 22.513426 22.560493 22.573684 22.580447 22.618841 22.680051 22.704898 22.712611 22.761506 22.787267 31.469699 41.418612 52.993341 37.168012 29.119373 22.048428 15.957648 15.956025 15.954454 15.954295 15.954585 15.954683 15.954769 15.954248 15.954692 15.954759 15.954626 15.954690 3.673636 2.458256 1.932005 1.578004 1.697844 1.748944 1.599367 1.617822 1.859300 1.415889 1.747349 1.528304 1.621025 1.234448 1.750737 1.721829 1.916145 1.531250 1.481377 1.411326 1.518074 1.616843 1.364738 1.974023 1.267769 1.697717 1.639591 1.671440 1.569367 1.566765 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5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S 1.13098 0.86133 1.02536 0.91683 1.09542 1.42319 1.39806 0.34810 0.50086 0.50864 1.13254 0.85925 0.96519 0.93564 1.20772 1.06388 1.09997 0.43285 0.32160 0.39460 1.15951 0.83073 0.85300 0.81231 0.92258 0.87192 1.17232 0.15198 0.14423 0.45173 1.17432 0.81391 0.75036 0.44812 0.90030 0.90880 0.80276 -0.12278 -0.22119 0.19066 1.17436 0.81388 0.75352 0.45625 0.90939 0.90242 0.78866 -0.11732 -0.19537 0.16104 1.17439 0.81400 0.75081 0.56394 0.92169 0.91905 0.76895 0.07173 0.15913 0.23595 1.17439 0.81401 0.75103 0.55770 0.92159 0.91851 0.77085 0.09264 0.14778 0.23344 1.17442 0.81405 0.77050 0.33660 0.81841 0.94355 0.80427 -0.09439 -0.14518 0.15854 1.17438 0.81402 0.75109 0.55742 0.91636 0.91350 0.78114 0.07829 0.14776 0.23006 1.17438 0.81402 0.75093 0.55761 0.91435 0.91615 0.78068 0.06731 0.16222 0.22603 1.17433 0.81410 0.74663 0.54062 0.92333 0.90903 0.79759 0.10595 0.12472 0.24460 1.17432 0.81412 0.74395 0.55401 0.91777 0.90618 0.80825 0.13064 0.12062 0.25704 1.17435 0.81413 0.74938 0.54655 0.92325 0.91258 0.79568 0.08326 0.14024 0.24078 1.17435 0.81413 0.74937 0.54635 0.92669 0.90786 0.79698 0.09356 0.12743 0.24341 1.17454 0.81399 0.78088 0.32663 0.67174 0.95938 0.85215 0.01260 -0.07429 0.16411 0.51673 0.24801 0.51681 0.24743 0.51603 0.24153 0.51614 0.24281 0.51188 0.23362 0.51450 0.25995 0.51006 0.23725 0.51007 0.23739 0.49887 0.20583 0.48397 0.14678 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 25 F O N C C C C C C C C C C C C H H H H H H H H H H -0.208764 -0.413243 -0.370304 0.354726 0.353167 -0.379627 -0.381935 0.419221 -0.364036 -0.363673 -0.380904 -0.426896 -0.380198 -0.380121 0.318269 0.235260 0.235763 0.242435 0.241055 0.254492 0.225544 0.252694 0.252539 0.295290 0.369247 0.00000 1.46822853e+00 -1.94561592e-01 3.29973420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7319 -0.4945 0.8387 3.8568 -85.8182 -72.1429 -92.3928 -0.1956 5.0537 2.7863 -2.3669 11.3084 -8.9415 -0.1956 5.0537 2.7863 167.3631 2.8122 -8.1850 5.6831 -1.4933 31.6062 -16.6243 1.2170 0.8246 -1.0734 -5202.3959 -538.3830 -158.9125 96.0452 156.3189 13.3645 5.0911 -40.1735 2.1148 -773.4673 -963.6439 -127.0518 77.5696 0.2232 7.0820 0 -692.1808919 4.178E-9 1.025E-4 -1.7597468,8.407512,-6.6477652,-0.1454305,3.7573132,2.0715121 C01 [X(C12H10F1N1O1)] 1.4682285 -0.1945616 0.3299734 @ -0.000280904 0.000019600 -0.000012474 -0.000034486 -0.000002360 -0.000098985 -0.000300249 0.000040483 0.000242418 -0.000164844 0.000028951 -0.000017659 0.000131361 0.000003714 0.000006195 0.000101677 -0.000017104 0.000003282 0.000106551 -0.000030586 0.000039942 0.000475710 -0.000031207 -0.000053867 -0.000028801 0.000006954 0.000011433 -0.000034076 -0.000009344 -0.000018662 -0.000158361 0.000028261 0.000007170 -0.000152766 -0.000028610 -0.000035237 -0.000038193 0.000027524 -0.000003346 -0.000045795 -0.000016493 -0.000002265 0.000407286 -0.000019948 0.000012356 -0.000005179 0.000001016 0.000003609 -0.000009962 0.000005785 -0.000002495 0.000017627 -0.000006437 -0.000004124 0.000013106 0.000011638 0.000002136 0.000044273 -0.000007577 0.000001633 0.000016845 0.000000397 -0.000006701 0.000001862 -0.000013601 -0.000008736 -0.000000493 0.000020909 0.000005245 -0.000031379 0.000071196 -0.000064735 -0.000030811 -0.000083158 -0.000006131 193.13290319999993 AuxInfo=1/0/N:9,10,6,7,13,14,11,12,5,4,15,8,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25FONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s4;s3;s5;s5;s6s8;s7s8;s9;s10;s1s13s14;s6;s7;s9;s10;s11;s12;s13;s14;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000154999 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H10FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.13290319999993 0 1 AuxInfo=1/0/N:9,10,6,7,13,14,11,12,5,4,15,8,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25FONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s4;s3;s5;s5;s6s8;s7s8;s9;s10;s1s13s14;s6;s7;s9;s10;s11;s12;s13;s14;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3168.inp" -scrdir="/scratch/" chk=000154999-Freq.chk nprocshared=8 mem=21GB #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 000154999 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 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 1 0 2 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 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| 0.000475 0.000102 0.017011 0.003266 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.388497e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 867.1021462488 170 400 170 53 53 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 25 25 25 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 0 193.13290319999993 AuxInfo=1/0/N:9,10,6,7,13,14,11,12,5,4,15,8,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25FONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s4;s3;s5;s5;s6s8;s7s8;s9;s10;s1s13s14;s6;s7;s9;s10;s11;s12;s13;s14;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.750079 0.000000 10.007388 1.471822 0.000000 5.721894 5.109951 4.286147 0.000000 4.232694 6.564513 5.775043 1.489201 0.000000 6.574617 4.231370 3.760992 1.421938 2.538842 0.000000 6.575845 4.867648 3.736485 1.423501 2.539008 2.430130 0.000000 8.586734 2.431226 1.423762 2.864843 4.354043 2.445020 2.450273 0.000000 3.704453 7.252251 6.619258 2.535777 1.423945 3.040285 3.776202 5.231329 0.000000 3.704546 7.522513 6.626720 2.537196 1.423958 3.775430 3.040090 5.234552 2.439481 0.000000 7.964631 2.831298 2.485617 2.473860 3.838895 1.407964 2.819837 1.417481 4.424191 4.964313 0.000000 7.962595 3.721129 2.446906 2.469811 3.834992 2.813315 1.405808 1.422247 4.960018 4.421872 2.449988 0.000000 2.423646 8.651107 8.012133 3.836948 2.473613 4.426395 4.966851 6.613630 1.410507 2.828153 5.821883 6.243193 0.000000 2.423666 8.881652 8.018352 3.837926 2.473624 4.965767 4.426897 6.616257 2.828083 1.410579 6.246714 5.820128 2.463078 0.000000 1.411053 9.350047 8.596410 4.310841 2.821641 5.194527 5.195530 7.175681 2.417153 2.417242 6.574165 6.571714 1.405053 1.405066 0.000000 6.313423 4.859416 4.640038 2.181327 2.756148 1.096031 3.428874 3.429163 2.773619 4.066730 2.158500 3.908616 4.063999 5.045714 5.012275 0.000000 6.317770 5.831386 4.601897 2.184312 2.758328 3.429766 1.095865 3.435072 4.071950 2.772206 3.915295 2.158111 5.051358 4.064846 5.016210 4.345699 0.000000 4.582634 6.850235 6.349548 2.751293 2.183273 2.770772 4.065254 5.042233 1.095053 3.435956 4.058872 5.037173 2.163022 3.922695 3.406933 2.288233 4.571280 0.000000 4.582559 7.343112 6.364917 2.754093 2.183635 4.064805 2.770187 5.048632 3.436212 1.095143 5.042597 4.057862 3.922842 2.162918 3.406936 4.565287 2.281327 4.348768 0.000000 8.694634 2.482661 2.723772 3.463082 4.716916 2.179386 3.912165 2.173296 5.098691 5.904289 1.092857 3.438382 6.468820 7.127968 7.336984 2.490666 5.007763 4.567433 6.041766 0.000000 8.686322 4.077669 2.671065 3.457939 4.708869 3.910161 2.170847 2.188758 5.900183 5.085798 3.446678 1.096954 7.122959 6.456946 7.328616 5.005560 2.477553 6.040889 4.550719 4.348243 0.000000 2.648555 9.303051 8.753125 4.725889 3.471099 5.111988 5.919192 7.388033 2.191817 3.921848 6.481014 7.137726 1.093907 3.446056 2.170593 4.581462 6.063195 2.512453 5.016496 7.009278 8.050186 0.000000 2.648621 9.675790 8.763370 4.727282 3.471117 5.917885 5.112373 7.392151 3.921798 2.191865 7.141426 6.480078 3.446085 1.093928 2.170639 6.056407 4.580727 5.016371 2.512161 8.053200 6.995390 4.335584 0.000000 10.489671 2.028994 1.029388 4.815714 6.283900 4.496339 4.026198 2.078436 7.271075 6.959421 3.320595 2.641834 8.632467 8.369084 9.084811 5.434697 4.734787 7.118233 6.540932 3.636766 2.482255 9.443699 9.016943 0.000000 11.214654 0.994163 1.956464 5.612803 7.052524 4.672211 5.414826 2.981497 7.619369 8.102715 3.278130 4.277834 9.026208 9.441950 9.820436 5.233441 6.379630 7.105563 7.998928 2.799207 4.611838 9.605213 10.283797 2.603648 0.000000 C12H10FNO 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 0 193.13290319999993 AuxInfo=1/0/N:9,10,6,7,13,14,11,12,5,4,15,8,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25FONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s4;s3;s5;s5;s6s8;s7s8;s9;s10;s1s13s14;s6;s7;s9;s10;s11;s12;s13;s14;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.4937048 0.2209962 0.2062514 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= 6105 NPrTT= 31720 LenC2= 5424 LenP2D= 18479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.69D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -691.986302697628 -692.030188529154 -0.043885831527 -692.134061955227 -0.103873426072 -691.804018567415 0.330043387811 -692.144433372673 -0.340414805258 -692.180736604758 -0.036303232085 -692.180890936121 -0.000154331362 -692.180899101459 -0.000008165339 -692.180900432044 -0.000001330585 -692.180887948771 0.000012483274 -692.180887989722 -0.000000040951 -692.180888016864 -0.000000027142 -692.180888059907 -0.000000043043 -692.180888063575 -0.000000003668 -692.180888063702 -0.000000000127 -692.180888063708 -0.000000000007 -692.180888063725 -0.000000000017 -692.180888064 17 6.887872379226e+02 -3.351471748853e+03 1.103401476617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248360. IVT= 107960 IEndB= 107960 NGot= 2818572288 MDV= 2712823949 LenX= 2712823949 LenY= 2712794608 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147933. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.95D-15 1.28D-09 XBig12= 7.00D+02 2.18D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.95D-15 1.28D-09 XBig12= 1.23D+02 2.08D+00. 75 vectors produced by pass 2 Test12= 7.95D-15 1.28D-09 XBig12= 8.39D-01 9.97D-02. 75 vectors produced by pass 3 Test12= 7.95D-15 1.28D-09 XBig12= 5.70D-04 2.73D-03. 60 vectors produced by pass 4 Test12= 7.95D-15 1.28D-09 XBig12= 7.35D-08 2.95D-05. 7 vectors produced by pass 5 Test12= 7.95D-15 1.28D-09 XBig12= 1.20D-11 4.03D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.28D-09 XBig12= 2.98D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 369 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.184 -0.307 133.344 -3.798 2.521 64.692 479.763 0.248 289.844 -9.140 5.208 104.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT823.600S 2017-08-31T23:46:46.000+02:00 -24.26907 -18.81182 -14.06517 -9.98713 -9.95311 -9.92314 -9.91767 -9.91758 -9.91613 -9.91594 -9.91522 -9.91250 -9.91140 -9.90947 -9.90626 -1.09666 -0.99047 -0.81586 -0.79331 -0.76189 -0.70135 -0.69111 -0.68054 -0.64685 -0.57546 -0.56780 -0.55121 -0.53010 -0.49205 -0.48338 -0.48093 -0.45218 -0.43387 -0.40857 -0.40169 -0.39993 -0.39060 -0.38916 -0.38564 -0.37730 -0.36280 -0.34360 -0.33440 -0.32017 -0.31807 -0.30837 -0.29626 -0.27294 -0.26107 -0.23807 -0.23122 -0.22443 -0.17994 -0.05932 -0.05027 -0.04115 -0.01469 0.00537 0.04922 0.05243 0.07623 0.08595 0.09149 0.10955 0.11168 0.13202 0.13638 0.14756 0.15400 0.16327 0.17127 0.17989 0.19424 0.20750 0.21534 0.21912 0.23367 0.25150 0.26699 0.28135 0.29000 0.29569 0.30296 0.31779 0.32060 0.32254 0.33103 0.34621 0.35004 0.35591 0.36158 0.37101 0.37338 0.38049 0.38216 0.38579 0.39882 0.40630 0.41318 0.41825 0.42471 0.43728 0.44627 0.45179 0.45854 0.46560 0.47571 0.48327 0.49208 0.52387 0.52945 0.54554 0.56774 0.59858 0.60918 0.62088 0.63136 0.63319 0.64694 0.65207 0.67981 0.69162 0.70819 0.75264 0.76383 0.80068 0.80511 0.83807 0.88295 0.89075 0.89626 0.91304 0.91465 0.92668 0.94112 0.96039 0.96996 0.98470 1.01133 1.03234 1.04130 1.05563 1.10197 1.17271 1.19075 1.19722 1.20890 1.21547 1.33140 1.35061 1.42083 1.44720 1.46378 1.57658 1.93055 22.24529 22.40646 22.51343 22.56049 22.57368 22.58045 22.61884 22.68005 22.70490 22.71261 22.76151 22.78727 31.46970 41.41861 52.99334 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 25 F O N C C C C C C C C C C C C H H H H H H H H H H -0.208763 -0.413243 -0.370304 0.354742 0.353158 -0.379638 -0.381935 0.419222 -0.364043 -0.363659 -0.380904 -0.426907 -0.380190 -0.380126 0.318264 0.235265 0.235761 0.242439 0.241051 0.254495 0.225549 0.252691 0.252541 0.295288 0.369247 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F O N C C C C C C C C C C C C -0.208763 -0.043996 -0.075016 0.354742 0.353158 -0.144373 -0.146174 0.419222 -0.121603 -0.122609 -0.126409 -0.201358 -0.127499 -0.127585 0.318264 0.00000 1.47256879e+00 1.90801868e-01 -3.12254075e-01 2.59184093e+02 -3.07002667e-01 1.33343816e+02 -3.79835589e+00 2.52136465e+00 6.46923474e+01 -3.5833 -0.0008 -0.0006 0.0005 3.0443 8.0786 46.1097 63.6176 79.1525 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 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|A|A|A 46.1023 63.6151 79.1333 103.6922 142.8558 214.4554 239.8292 262.6699 337.6638 354.2250 389.8917 409.4336 415.2861 433.5956 457.5463 502.0656 536.3049 550.8433 609.4979 625.3130 638.0285 690.6720 712.8738 732.5449 796.0326 813.3079 814.5062 828.3898 839.9784 849.9736 938.1589 944.3867 953.7917 960.8240 968.3237 988.9120 1004.9567 1021.6530 1107.9155 1124.7388 1157.2830 1188.6518 1206.3462 1250.2935 1292.1798 1295.8422 1302.7756 1315.3229 1333.0002 1369.8127 1407.1827 1421.5219 1445.8359 1483.6239 1520.1540 1578.1747 1595.6938 1611.5120 1626.2848 3118.4061 3134.0832 3142.5940 3145.2936 3147.1341 3172.6490 3175.8381 3177.9995 3446.2664 3520.8447 7.2903 4.2177 5.5232 4.2058 6.8689 7.0098 4.6074 7.0546 1.6050 5.6100 3.0478 2.9291 2.9849 5.2174 3.8860 3.0468 3.0129 3.2224 3.2080 6.4000 6.6140 3.3520 3.8357 3.6365 5.0898 1.4267 1.3557 1.4000 2.1668 2.2573 1.3412 1.3766 1.3558 1.5910 2.6972 5.5703 2.7983 2.3218 1.3370 1.3471 1.5078 1.1948 1.8272 1.7967 2.7130 1.3764 1.3882 1.5087 2.8862 5.5930 2.8420 3.4722 1.6411 2.4339 3.1038 5.5230 7.5778 6.3571 6.3382 1.0872 1.0895 1.0912 1.0897 1.0921 1.0958 1.0966 1.0941 1.0769 1.0685 0.0091 0.0101 0.0204 0.0266 0.0826 0.1899 0.1561 0.2868 0.1078 0.4147 0.2730 0.2893 0.3033 0.5779 0.4793 0.4525 0.5106 0.5761 0.7022 1.4744 1.5863 0.9421 1.1485 1.1497 1.9003 0.5560 0.5299 0.5660 0.9008 0.9608 0.6955 0.7234 0.7267 0.8654 1.4901 3.2096 1.6651 1.4278 0.9669 1.0040 1.1898 0.9946 1.5666 1.6548 2.6690 1.3618 1.3881 1.5379 3.0216 6.1833 3.3157 4.1339 2.0213 3.1564 4.2259 8.1046 11.3682 9.7269 9.8766 6.2293 6.3052 6.3492 6.3513 6.3730 6.4985 6.5167 6.5105 7.5355 7.8043 0.0435 0.5687 0.1065 0.6794 3.1230 0.3948 3.5346 0.3004 49.1365 15.4990 20.0791 7.7737 0.3241 3.3371 4.9268 87.0925 56.5178 34.2635 149.1631 11.2136 7.9582 155.8821 3.4612 4.9621 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