Gaussian 09 GINC-KIMIK2074 CBGUSER 000160602 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:10,8,9,6,7,3,5,11,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.3,10.2,11.1/rA:20O1N2CC3CC3C3C3C3C3C2HHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s8s9;s1s2;s3;s3;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14064.inp" -scrdir="/scratch/" chk=000160602.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000160602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 5 11 4 5 12 13 6 7 14 15 8 16 9 17 10 18 10 19 20 1.1764 1.4654 1.1734 1.4915 1.5331 1.0983 1.0976 1.3949 1.3949 1.0983 1.0989 1.3949 1.0868 1.3949 1.0868 1.3948 1.0861 1.3948 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 12 3 3 6 2 2 2 3 3 14 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 5 12 13 12 13 13 6 7 7 3 14 15 14 15 15 8 16 16 9 17 17 10 18 18 10 19 19 9 20 20 114.2622 113.5688 109.379 109.6512 109.4445 109.0457 105.4316 120.0075 120.0046 119.988 109.7214 110.4902 110.543 108.6131 109.5486 107.8795 120.008 120.8204 119.1713 120.0044 120.71 119.2855 119.9983 120.008 119.9937 120.0005 120.0042 119.9953 120.0008 119.9971 120.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 1 1 11 11 2 2 15 15 -1 -2 180.2234 estimate D2E/DX2|estimate D2E/DX2 180.1224 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 11 11 11 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 3 3 7 7 3 3 6 6 4 4 16 16 4 4 17 17 6 6 18 18 7 7 19 19 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 3 14 15 6 7 6 7 6 7 2 14 15 2 14 15 2 14 15 8 16 8 16 9 17 9 17 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 20 -179.7289 60.5405 -58.8031 -90.019 90.0016 32.5591 -147.4203 147.7173 -32.2621 60.8648 -178.2638 -60.6596 -61.6772 59.1942 176.7984 -176.5368 -55.6654 61.9388 -179.9773 -0.1689 0.0021 179.8106 179.9826 -0.1354 0.0032 179.8852 -0.0026 179.9614 -179.8141 0.1498 -0.0082 179.9651 -179.8918 0.0815 -0.0024 -179.9974 -179.9664 0.0386 0.0078 -179.9972 -179.9655 0.0295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 120 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3377 LenP2D= 12145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.01D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00184 0.00332 0.01583 0.01918 0.02145 0.02153 0.02157 0.02160 0.02162 0.02172 0.02211 0.02351 0.03772 0.04281 0.05470 0.05738 0.05932 0.09228 0.10558 0.12918 0.14162 0.15873 0.15981 0.16000 0.16004 0.16025 0.16215 0.21566 0.21918 0.22007 0.22149 0.23582 0.24812 0.28532 0.33589 0.33838 0.34027 0.34305 0.34786 0.35198 0.35269 0.35276 0.35334 0.35390 0.38731 0.42175 0.42580 0.46165 0.46462 0.46555 0.48020 0.87392 1.26452 RFO step: Lambda=-9.73403809D-08. 1 2 3 0.00112096 0.00000544 0.00000000 0.00000188 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.30969 2.73248 2.30426 2.87366 2.94612 2.08870 2.09224 2.68013 2.68329 2.08825 2.09463 2.67185 2.07323 2.66867 2.07468 2.67069 2.07026 2.67380 2.07098 2.07046 2.59962 1.97617 1.93394 1.92440 1.89151 1.85975 1.87381 2.11444 2.09928 2.06903 1.97974 1.88273 1.90892 1.90470 1.90817 1.87673 2.10829 2.08652 2.08837 2.10913 2.08607 2.08795 2.09662 2.09022 2.09634 2.09579 2.09316 2.09423 2.08750 2.09795 2.09773 3.24260 2.94649 -0.89674 -3.00861 1.23832 -1.71276 1.39672 0.41670 -2.75700 2.48876 -0.68495 1.16779 -3.01595 -0.96769 -0.98521 1.11424 -3.12069 -2.99694 -0.89749 1.15077 3.10523 -0.04011 -0.00479 3.13305 -3.10719 0.04372 0.00312 -3.12916 0.00276 -3.13655 -3.13508 0.00880 0.00060 -3.13649 3.13287 -0.00422 0.00104 3.14043 3.14034 -0.00346 -0.00270 3.14109 3.13439 -0.00501 -0.00005 0.00012 0.00008 0.00003 -0.00008 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00001 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 -0.00008 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00012 -0.00007 0.00019 -0.00017 -0.00004 -0.00003 -0.00004 0.00004 0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00001 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00083 -0.00002 -0.00001 -0.00012 -0.00022 0.00019 0.00019 0.00011 -0.00013 0.00003 0.00000 -0.00022 -0.00031 0.00033 0.00030 -0.00011 -0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00005 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00038 -0.00117 0.00321 0.00295 0.00337 -0.00061 -0.00028 -0.00092 -0.00059 -0.00076 -0.00043 0.00050 0.00045 0.00068 0.00069 0.00064 0.00087 0.00048 0.00043 0.00066 0.00039 0.00032 0.00007 0.00000 -0.00030 -0.00034 0.00002 -0.00002 -0.00005 -0.00019 0.00001 -0.00013 -0.00012 0.00003 -0.00008 0.00007 -0.00005 0.00001 0.00010 0.00015 0.00013 0.00008 -0.00002 -0.00007 -0.00016 0.00047 0.00010 0.00001 -0.00028 0.00002 0.00002 -0.00005 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00069 0.00008 -0.00015 -0.00015 0.00014 0.00016 -0.00007 0.00000 -0.00005 0.00004 -0.00019 0.00000 -0.00018 0.00008 0.00025 0.00004 -0.00003 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00046 -0.00094 0.00383 0.00385 0.00389 -0.00021 -0.00044 -0.00008 -0.00031 -0.00036 -0.00059 -0.00048 -0.00055 -0.00031 -0.00044 -0.00051 -0.00027 -0.00051 -0.00058 -0.00034 -0.00022 0.00011 0.00001 0.00034 0.00013 0.00014 -0.00010 -0.00008 0.00002 0.00010 -0.00030 -0.00022 0.00015 -0.00006 0.00014 -0.00008 0.00003 -0.00003 -0.00006 -0.00011 -0.00011 -0.00005 0.00010 0.00016 -0.00002 0.00059 0.00003 0.00021 -0.00045 -0.00002 -0.00001 -0.00009 0.00004 0.00001 -0.00006 0.00005 0.00000 -0.00004 0.00001 -0.00004 0.00001 0.00006 0.00000 0.00000 0.00014 0.00005 -0.00016 -0.00026 -0.00007 0.00035 0.00012 0.00011 -0.00018 0.00007 -0.00019 -0.00022 -0.00049 0.00041 0.00056 -0.00007 -0.00006 0.00006 0.00000 -0.00002 -0.00003 0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00001 0.00003 -0.00004 -0.00084 -0.00211 0.00704 0.00680 0.00726 -0.00083 -0.00073 -0.00100 -0.00090 -0.00112 -0.00102 0.00002 -0.00009 0.00038 0.00024 0.00013 0.00060 -0.00003 -0.00015 0.00032 0.00017 0.00043 0.00008 0.00034 -0.00018 -0.00020 -0.00008 -0.00010 -0.00003 -0.00009 -0.00029 -0.00035 0.00003 -0.00003 0.00005 -0.00001 -0.00002 -0.00003 0.00004 0.00003 0.00002 0.00003 0.00009 0.00009 2.30967 2.73307 2.30430 2.87387 2.94567 2.08869 2.09223 2.68003 2.68333 2.08826 2.09457 2.67189 2.07323 2.66862 2.07469 2.67065 2.07027 2.67386 2.07098 2.07047 2.59976 1.97623 1.93378 1.92413 1.89144 1.86011 1.87393 2.11455 2.09910 2.06910 1.97955 1.88251 1.90843 1.90511 1.90873 1.87667 2.10824 2.08657 2.08837 2.10911 2.08604 2.08800 2.09665 2.09020 2.09634 2.09576 2.09321 2.09420 2.08751 2.09798 2.09770 3.24176 2.94438 -0.88970 -3.00181 1.24558 -1.71358 1.39600 0.41570 -2.75791 2.48764 -0.68597 1.16781 -3.01604 -0.96731 -0.98496 1.11437 -3.12009 -2.99697 -0.89764 1.15109 3.10540 -0.03968 -0.00472 3.13339 -3.10737 0.04352 0.00304 -3.12926 0.00273 -3.13664 -3.13537 0.00845 0.00063 -3.13653 3.13292 -0.00424 0.00102 3.14041 3.14038 -0.00342 -0.00268 3.14112 3.13447 -0.00491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000023 0.006851 0.001121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.767018e-07 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 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 5 11 4 5 12 13 6 7 14 15 8 16 9 17 10 18 10 19 20 1.2222 1.446 1.2194 1.5207 1.559 1.1053 1.1072 1.4183 1.4199 1.1051 1.1084 1.4139 1.0971 1.4122 1.0979 1.4133 1.0955 1.4149 1.0959 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0001|-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|-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 5 4 4 4 5 5 12 3 3 6 2 2 2 3 3 14 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 5 12 13 12 13 13 6 7 7 3 14 15 14 15 15 8 16 16 9 17 17 10 18 18 10 19 19 9 20 20 148.9471 113.2264 110.8065 110.2597 108.3756 106.5561 107.3616 121.1488 120.2797 118.5467 113.4308 107.8724 109.3729 109.1315 109.3302 107.5289 120.7962 119.5485 119.655 120.8444 119.5227 119.6307 120.1277 119.7607 120.1115 120.0796 119.9292 119.9906 119.6048 120.2037 120.1913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 1 11 2 15 -1 185.7871 -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 11 11 11 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 3 3 7 7 3 3 6 6 4 4 16 16 4 4 17 17 6 6 18 18 7 7 19 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 14 15 6 7 6 7 6 7 2 14 15 2 14 15 2 14 15 8 16 8 16 9 17 9 17 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 -51.3797 -172.3804 70.9505 -98.1338 80.0263 23.8753 -157.9646 142.5954 -39.2445 66.9095 -172.8009 -55.4444 -56.4483 63.8413 -178.8021 -171.712 -51.4224 65.9342 177.9166 -2.298 -0.2747 179.5107 -178.0288 2.5049 0.1786 -179.2876 0.1581 -179.7109 -179.627 0.504 0.0344 -179.7077 179.5 -0.2421 0.0596 179.9335 179.9281 -0.198 -0.1548 179.9713 179.5872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:10,8,9,6,7,3,5,11,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.3,10.2,11.1/rA:20O1N2CC3CC3C3C3C3C3C2HHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s8s9;s1s2;s3;s3;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.349811 0.000000 4.643307 2.452386 0.000000 5.184771 2.969975 1.491466 0.000000 3.242298 1.465436 1.533110 2.530509 0.000000 5.390586 3.195388 2.500256 1.394934 3.359571 0.000000 5.971533 4.003803 2.500162 1.394867 3.359330 2.415893 0.000000 6.325471 4.336991 3.782047 2.416129 4.588115 1.394858 2.789713 0.000000 6.827290 4.962791 3.782024 2.416099 4.587947 2.789644 1.394942 2.415902 0.000000 6.984867 5.100869 4.281343 2.789877 5.092339 2.415925 2.415991 1.394835 1.394797 0.000000 1.176420 1.173396 3.520053 4.056687 2.222052 4.271571 4.944243 5.293785 5.850049 6.001046 0.000000 4.943346 2.710613 1.098272 2.125494 2.162790 2.635027 3.340892 4.001506 4.497860 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0.39679 -0.40959 -0.14911 0.08035 0.41254 -0.27996 1.21028 0.04730 0.16187 0.08606 -0.37901 -0.24004 0.09864 -0.15786 -0.00925 -0.20256 0.43723 -0.23493 3.07468 -0.59766 0.10275 -0.76509 -0.29692 -0.13434 0.16506 -0.09295 -0.00460 -0.02416 0.41465 0.01693 -0.33236 -1.40726 -3.00729 0.19244 1.67903 1.22452 -0.32007 -0.33337 0.70884 -0.44280 -0.05607 -0.55977 0.01282 0.10417 0.41605 -0.73606 -0.29049 -0.24930 0.66058 -0.28121 0.39012 1.04091 0.43061 -1.82454 -0.90865 -0.21995 -0.63503 3.68356 -0.33587 0.62136 0.57775 -2.21016 -0.14113 -0.09367 0.00823 0.10140 -0.03823 -0.07832 -0.04777 -0.06046 -0.01394 -0.03178 -0.00704 -0.00060 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13253 0.85911 0.98875 0.81386 1.10924 1.12377 1.15832 0.25144 0.34926 0.35216 1.15945 0.83060 0.86653 0.64114 1.02185 0.96096 1.05451 0.09945 0.08146 0.27984 1.17420 0.81412 0.72350 0.68252 0.86966 0.91647 0.91983 0.07654 0.19947 0.20552 1.17435 0.81397 0.75951 0.34216 0.86393 0.88336 0.86335 -0.02495 -0.11777 -0.06713 1.17432 0.81422 0.73833 0.64226 0.92213 0.76891 0.94903 0.14008 0.07319 0.21145 1.17436 0.81401 0.75550 0.52375 0.87542 0.88168 0.87497 0.14528 0.09402 0.23689 1.17435 0.81403 0.75187 0.53094 0.87232 0.89842 0.86581 0.12553 0.23081 0.17354 1.17438 0.81411 0.75628 0.50716 0.86564 0.89737 0.86197 0.06862 0.18523 0.11135 1.17438 0.81412 0.75635 0.50259 0.87343 0.88170 0.86996 0.13322 0.03982 0.18449 1.17438 0.81414 0.75552 0.51535 0.88034 0.88718 0.85864 0.17242 0.09688 0.08919 1.17442 0.81404 0.80302 0.17290 0.93374 0.80642 0.85382 0.10511 0.11797 0.14555 0.51538 0.25680 0.51606 0.27159 0.51855 0.24286 0.51731 0.24060 0.51962 0.23310 0.52152 0.24226 0.52085 0.24827 0.52106 0.24933 0.52064 0.24671 -1.2189 2.1032 -0.1622 2.4363 -71.7960 -59.5521 -62.3903 8.2786 -5.2047 3.2383 -7.2165 5.0274 2.1891 8.2786 -5.2047 3.2383 -47.9573 -6.3114 0.3810 -0.8133 7.6768 -1.7302 -0.8464 -0.8957 -2.1389 -0.8495 -2278.2038 -440.4816 -269.7650 96.9330 -103.0127 -9.3888 5.4810 3.1540 1.7749 -405.5244 -386.8905 -116.3526 20.3038 1.4657 -7.3343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:10,8,9,6,7,3,5,11,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.3,10.2,11.1/rA:20O1N2CC3CC3C3C3C3C3C2HHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s8s9;s1s2;s3;s3;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.435899 0.000000 4.383360 2.512799 0.000000 4.264958 3.119599 1.520675 0.000000 3.780694 1.445966 1.559021 2.571555 0.000000 3.839284 3.509826 2.560291 1.418261 3.499956 0.000000 5.165751 4.058783 2.550718 1.419936 3.328432 2.439756 0.000000 4.441725 4.637527 3.860751 2.462487 4.712653 1.413880 2.820895 0.000000 5.630950 5.066663 3.853511 2.463070 4.586145 2.821932 1.412197 2.444384 0.000000 5.314067 5.312545 4.369573 2.849374 5.161800 2.449954 2.449331 1.413266 1.414913 0.000000 1.222236 1.219364 3.315721 3.463060 2.568781 3.398509 4.408650 4.296153 5.134655 5.088943 0.000000 4.407591 2.735810 1.105294 2.174444 2.176847 2.693200 3.439899 4.094616 4.619993 4.884289 3.430712 0.000000 5.453233 3.416594 1.107167 2.168935 2.154084 3.392990 2.733903 4.581300 4.114821 4.872631 4.345016 1.782646 0.000000 4.503459 2.071891 2.186537 3.506076 1.105054 4.452405 4.247557 5.734414 5.575938 6.210489 3.289445 2.525049 2.416026 0.000000 4.174671 2.093502 2.191617 2.787024 1.108431 3.883679 3.055546 4.884242 4.254235 5.040109 3.037995 3.092049 2.517722 1.785385 0.000000 3.534630 3.389560 2.768100 2.179404 3.632323 1.097105 3.435960 2.176618 3.919010 3.441182 3.185096 2.469902 3.706517 4.451288 4.275059 0.000000 5.813260 4.347609 2.751506 2.181265 3.333494 3.436222 1.097875 3.918729 2.175478 3.441546 4.920358 3.774767 2.556429 4.079281 2.837138 4.345615 0.000000 4.611064 5.262525 4.735136 3.450903 5.547392 2.176460 3.916410 1.095533 3.439294 2.179680 4.723509 4.788114 5.522214 6.548052 5.809137 2.500514 5.014251 0.000000 6.529307 5.929470 4.726692 3.453101 5.359778 3.917826 2.177077 3.438565 1.095914 2.180181 6.036258 5.575265 4.826223 6.303992 4.853613 5.014897 2.501787 4.346963 0.000000 6.035226 6.297190 5.465163 3.945016 6.218394 3.443672 3.442872 2.180760 2.182111 1.095642 5.963620 5.961012 5.948602 7.279856 6.041991 4.346328 4.346481 2.514071 2.513707 0.000000 1.6719750 0.7955816 0.6213323 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3414 LenP2D= 12310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.13D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 128 128 128 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -477.462877321106 -477.505843945702 -0.042966624596 -477.653915288305 -0.148071342603 -477.662192439768 -0.008277151463 -477.664230459200 -0.002038019432 -477.666544136166 -0.002313676967 -477.666721107781 -0.000176971615 -477.666735903340 -0.000014795559 -477.666659684934 0.000076218405 -477.666659834669 -0.000000149734 -477.666659792336 0.000000042332 -477.666659882530 -0.000000090194 -477.666659900846 -0.000000018316 -477.666659901404 -0.000000000558 -477.666659901466 -0.000000000062 -477.666659901472 -0.000000000006 -477.666659901 16 4.762062020390e+02 -2.194654810415e+03 6.998195821329e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.79569033e-01 8.27444588e-01 -6.38217179e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.060631563 -0.028244203 0.029081376 -0.092913103 0.038551317 -0.047609899 0.003589706 0.010363680 -0.006443412 0.008270109 0.007165954 -0.003756508 -0.025812455 0.020200293 -0.010513564 0.000489346 -0.008237367 -0.007795219 -0.003390658 0.004076781 0.007937442 -0.001723529 -0.009355097 -0.005476102 -0.006227587 0.003195514 0.009728095 -0.010431074 -0.007892767 0.003717180 0.062374538 -0.036925086 0.026574367 0.004373782 -0.001850192 -0.004460308 0.000666119 0.006444700 0.003354136 0.005372685 0.003338715 -0.001765760 -0.001419128 -0.000141898 0.005538917 0.005008481 0.000376250 -0.003892775 0.002207954 0.006652120 0.002205834 -0.001328253 -0.005690688 -0.003311758 -0.004297195 0.001809030 0.005121327 -0.005441300 -0.003837056 0.001766631 0.092913103 0.020905186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -477.698526140877 -477.698547229330 -0.000021088454 -477.698546496822 0.000000732509 -477.698547375068 -0.000000878246 -477.698547396242 -0.000000021174 -477.698547401944 -0.000000005703 -477.698547402462 -0.000000000518 -477.698547402474 -0.000000000012 -477.698547402471 0.000000000004 -477.698547402 9 4.752417606811e+02 -2.197893492198e+03 7.020144497226e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -18.797399 -14.029095 -10.024525 -9.966566 -9.922523 -9.919448 -9.912043 -9.911361 -9.910500 -9.910155 -9.909709 -0.994758 -0.875642 -0.784239 -0.732405 -0.680484 -0.678773 -0.611715 -0.551797 -0.534162 -0.486094 -0.465726 -0.436228 -0.421485 -0.411893 -0.408995 -0.404263 -0.379521 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15.955125 15.955891 15.956151 15.955172 2.762174 2.147919 1.489621 1.545572 1.650839 1.610656 1.585856 1.422849 1.480638 1.407626 1.011357 1.158934 1.736495 1.945951 1.521644 1.352839 1.434676 1.235787 1.487302 1.371114 1.239127 1.013700 1.451546 1.358321 1.979080 1.960428 1.152560 1.338342 1.406672 1.404919 2.211990 2.174804 2.050893 1.457453 1.124519 1.338990 1.156985 1.094382 1.187665 1.088073 1.366161 1.198584 1.413160 1.455547 1.315149 1.471368 0.837483 1.085911 1.174767 1.156558 1.205207 1.561739 1.188864 1.415122 1.390583 1.764650 1.645542 1.724478 1.629798 1.899648 2.031506 1.647624 1.606946 1.838675 1.795166 1.742685 1.922600 2.428245 2.031490 2.067569 1.730653 1.824601 2.035284 2.383815 1.967131 2.334941 2.772145 2.263301 2.399504 1.937797 2.444590 2.584350 2.563033 2.522846 2.496627 2.566848 3.635247 3.099286 3.200745 3.053624 2.996284 3.067710 2.989473 2.982341 3.010923 2.670797 2.578362 2.725432 2.652631 2.726155 2.643940 2.991143 2.688580 3.353007 2.920344 4.997817 57.410457 57.406372 57.409219 57.406234 57.401504 57.395033 57.384971 57.395927 57.381797 80.066815 105.845378 4.752417606811D+02 PT2715.800S Tue Sep 5 15:55:14 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C C C H H H H H H H H H -0.138449 0.004199 -0.581830 0.509211 -0.433918 -0.375866 -0.437628 -0.242102 -0.230066 -0.244040 0.073010 0.227820 0.212347 0.238590 0.242087 0.247280 0.236224 0.230879 0.229603 0.232649 0.00000 -9.91945 -9.91204 -9.91136 -9.91050 -9.91016 -9.90971 -0.99476 -0.87564 -0.78424 -0.73240 -0.68048 -0.67877 -0.61172 -0.55180 -0.53416 -0.48609 -0.46573 -0.43623 -0.42149 -0.41189 -0.40899 -0.40426 -0.37952 -0.37744 -0.36906 -0.35403 -0.34069 -0.32335 -0.30403 -0.30250 -0.24598 -0.23918 -0.23077 -0.22328 -0.04561 -0.04247 -0.00991 0.01312 0.05260 0.08158 0.09053 0.09848 0.10443 0.12562 0.13330 0.13778 0.14491 0.15335 0.16383 0.16800 0.17786 0.19654 0.21205 0.22382 0.23680 0.24766 0.25823 0.27626 0.28594 0.29830 0.30255 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-0.03825 -0.01283 0.01011 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13261 0.85905 0.99009 0.83993 1.15052 1.02760 1.17869 0.39443 0.21334 0.40886 1.15919 0.83113 0.83809 0.56415 1.06012 0.94924 1.07112 0.31679 -0.16287 0.34571 1.17427 0.81419 0.72342 0.69499 0.85994 0.91467 0.90212 0.09603 0.19359 0.18521 1.17441 0.81403 0.75662 0.38483 0.84591 0.88394 0.84745 0.00089 -0.14003 -0.05013 1.17436 0.81432 0.73753 0.64157 0.87967 0.79881 0.94737 0.13388 0.11164 0.17618 1.17440 0.81405 0.75364 0.54831 0.85955 0.88743 0.86197 0.17700 0.07532 0.23504 1.17439 0.81407 0.75174 0.54824 0.85370 0.90789 0.84947 0.12168 0.21316 0.15832 1.17442 0.81415 0.75668 0.52314 0.84426 0.91049 0.84732 0.08220 0.16554 0.10949 1.17442 0.81415 0.75631 0.52042 0.85631 0.88880 0.85704 0.15393 0.01483 0.18857 1.17442 0.81418 0.75571 0.53400 0.86095 0.89630 0.84476 0.17100 0.07944 0.10577 1.17446 0.81453 0.78599 0.24995 0.79102 0.93484 0.80813 0.15226 0.07885 0.15322 0.51171 0.25812 0.51063 0.27379 0.51375 0.25367 0.51134 0.24914 0.51546 0.24797 0.51634 0.25431 0.51566 0.25358 0.51601 0.25784 0.51564 0.25390 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C C C H H H H H H H H H -0.195121 0.027315 -0.558424 0.482065 -0.415319 -0.386722 -0.392666 -0.227689 -0.224790 -0.236521 0.056748 0.230170 0.215583 0.232582 0.239514 0.236569 0.229344 0.230756 0.226149 0.230458 0.00000 -6.56639004e-01 1.26607516e+00 -1.01756679e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6690 3.2180 -0.0259 3.6252 -68.1330 -62.6337 -61.7060 9.4924 -3.7869 2.6341 -3.9754 1.5239 2.4515 9.4924 -3.7869 2.6341 -1.3494 23.0113 2.9570 -10.1383 6.9605 14.6303 6.8300 1.3761 -1.1834 -2.2866 -1553.6797 -687.1105 -252.4240 26.2355 10.2954 30.1378 7.0627 47.7945 1.9424 -376.2622 -282.6178 -151.8170 -0.3902 16.2713 -15.4231 0 -477.6985474 6.642E-9 4.28E-5 -2.955611,1.1329496,1.8226614,7.0574042,-2.8154887,1.9583535 C01 [X(C9H9N1O1)] -0.656639 1.2660752 -0.0101757 @ -0.000014257 0.000050669 0.000040217 0.000012819 -0.000035343 0.000026550 0.000120850 0.000014547 0.000044359 -0.000030501 -0.000047625 -0.000026963 -0.000143859 0.000159417 -0.000055024 -0.000000441 0.000025726 -0.000004646 -0.000001884 0.000002973 0.000015081 -0.000010858 0.000000503 0.000021375 0.000004759 0.000029599 0.000005312 0.000007100 -0.000014783 -0.000000125 0.000033277 -0.000142459 -0.000075679 -0.000007340 -0.000020458 -0.000000286 -0.000023367 -0.000006775 -0.000014401 0.000012780 -0.000005525 -0.000001339 0.000034336 -0.000015992 -0.000007151 0.000006923 -0.000011368 0.000009638 0.000006186 0.000007742 -0.000003838 -0.000005744 -0.000003431 0.000006859 0.000003061 0.000005706 0.000007186 -0.000003839 0.000006877 0.000012876 138.1024 AuxInfo=1/0/N:10,8,9,6,7,3,5,11,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.3,10.2,11.1/rA:20O1N2CC3CC3C3C3C3C3C2HHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s8s9;s1s2;s3;s3;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000160602 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:10,8,9,6,7,3,5,11,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.3,10.2,11.1/rA:20O1N2CC3CC3C3C3C3C3C2HHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s8s9;s1s2;s3;s3;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2416.inp" -scrdir="/scratch/" chk=000160602-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000160602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000045 0.047241 0.014185 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.406575e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 542.9387262470 128 300 128 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:10,8,9,6,7,3,5,11,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.3,10.2,11.1/rA:20O1N2CC3CC3C3C3C3C3C2HHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s8s9;s1s2;s3;s3;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.435899 0.000000 4.383360 2.512799 0.000000 4.264957 3.119599 1.520675 0.000000 3.780694 1.445966 1.559021 2.571555 0.000000 3.839285 3.509826 2.560291 1.418261 3.499956 0.000000 5.165751 4.058783 2.550719 1.419936 3.328432 2.439756 0.000000 4.441725 4.637527 3.860751 2.462486 4.712653 1.413880 2.820895 0.000000 5.630950 5.066664 3.853512 2.463070 4.586146 2.821932 1.412197 2.444384 0.000000 5.314068 5.312546 4.369574 2.849374 5.161801 2.449954 2.449331 1.413266 1.414913 0.000000 1.222236 1.219365 3.315721 3.463060 2.568781 3.398510 4.408650 4.296153 5.134655 5.088943 0.000000 4.407591 2.735809 1.105294 2.174444 2.176847 2.693200 3.439900 4.094616 4.619994 4.884290 3.430712 0.000000 5.453233 3.416594 1.107167 2.168936 2.154085 3.392990 2.733904 4.581300 4.114822 4.872632 4.345017 1.782647 0.000000 4.503459 2.071891 2.186536 3.506075 1.105053 4.452405 4.247557 5.734413 5.575938 6.210489 3.289445 2.525048 2.416026 0.000000 4.174671 2.093503 2.191617 2.787023 1.108432 3.883679 3.055546 4.884241 4.254234 5.040109 3.037995 3.092049 2.517722 1.785385 0.000000 3.534630 3.389560 2.768100 2.179404 3.632324 1.097106 3.435960 2.176617 3.919010 3.441182 3.185096 2.469902 3.706517 4.451288 4.275059 0.000000 5.813260 4.347609 2.751507 2.181265 3.333494 3.436221 1.097876 3.918728 2.175479 3.441547 4.920358 3.774767 2.556429 4.079280 2.837138 4.345615 0.000000 4.611064 5.262524 4.735136 3.450902 5.547393 2.176460 3.916409 1.095533 3.439294 2.179680 4.723508 4.788114 5.522214 6.548051 5.809137 2.500514 5.014251 0.000000 6.529307 5.929471 4.726693 3.453101 5.359779 3.917826 2.177077 3.438565 1.095914 2.180182 6.036259 5.575266 4.826224 6.303992 4.853612 5.014897 2.501787 4.346963 0.000000 6.035226 6.297190 5.465164 3.945015 6.218394 3.443671 3.442872 2.180759 2.182110 1.095642 5.963620 5.961012 5.948602 7.279855 6.041990 4.346327 4.346481 2.514071 2.513707 0.000000 C9H9NO 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 0 138.1024 AuxInfo=1/0/N:10,8,9,6,7,3,5,11,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.3,10.2,11.1/rA:20O1N2CC3CC3C3C3C3C3C2HHHHHHHHH/rB:;;s3;s2s3;s4;s4;s6;s7;s8s9;s1s2;s3;s3;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 1.6719750 0.7955815 0.6213323 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3414 LenP2D= 12310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.13D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 128 128 128 128 128 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -477.513187702455 -477.506049392210 0.007138310245 -477.589193091631 -0.083143699421 -477.254439410360 0.334753681272 -477.671955612293 -0.417516201934 -477.696821819646 -0.024866207352 -477.698543058694 -0.001721239048 -477.698584726634 -0.000041667940 -477.698585934690 -0.000001208056 -477.698540749709 0.000045184981 -477.698540792176 -0.000000042467 -477.698540897533 -0.000000105357 -477.698540964016 -0.000000066483 -477.698540999493 -0.000000035477 -477.698541000633 -0.000000001139 -477.698541000648 -0.000000000015 -477.698541000652 -0.000000000003 -477.698541001 17 4.752417667110e+02 -2.197893481656e+03 7.020144476974e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 402653184 MDV= 368498799 LenX= 368498799 LenY= 368481974 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164198. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.51D-15 1.59D-09 XBig12= 2.42D+02 6.55D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.51D-15 1.59D-09 XBig12= 1.78D+02 3.92D+00. 60 vectors produced by pass 2 Test12= 5.51D-15 1.59D-09 XBig12= 9.35D-01 1.35D-01. 60 vectors produced by pass 3 Test12= 5.51D-15 1.59D-09 XBig12= 6.44D-04 2.85D-03. 39 vectors produced by pass 4 Test12= 5.51D-15 1.59D-09 XBig12= 1.05D-07 3.60D-05. 5 vectors produced by pass 5 Test12= 5.51D-15 1.59D-09 XBig12= 4.02D-12 2.27D-07. 2 vectors produced by pass 6 Test12= 5.51D-15 1.59D-09 XBig12= 6.84D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 286 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.368 -11.011 117.321 15.795 8.277 71.050 165.724 -28.578 268.886 43.691 24.481 128.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT559.500S Tue Sep 5 15:57:40 2017 -18.79740 -14.02909 -10.02453 -9.96657 -9.92252 -9.91945 -9.91204 -9.91136 -9.91050 -9.91016 -9.90971 -0.99476 -0.87564 -0.78424 -0.73240 -0.68048 -0.67877 -0.61171 -0.55180 -0.53416 -0.48610 -0.46573 -0.43623 -0.42149 -0.41189 -0.40899 -0.40426 -0.37952 -0.37744 -0.36906 -0.35403 -0.34069 -0.32335 -0.30403 -0.30250 -0.24598 -0.23918 -0.23076 -0.22328 -0.04561 -0.04247 -0.00991 0.01312 0.05260 0.08158 0.09053 0.09848 0.10443 0.12562 0.13330 0.13777 0.14491 0.15335 0.16383 0.16799 0.17786 0.19654 0.21207 0.22382 0.23681 0.24766 0.25822 0.27625 0.28594 0.29828 0.30255 0.30582 0.32980 0.33781 0.34910 0.35369 0.35531 0.36813 0.37647 0.38613 0.40544 0.40869 0.42014 0.44180 0.45461 0.47220 0.48925 0.49256 0.52068 0.56068 0.60090 0.61084 0.61394 0.62671 0.64087 0.65221 0.69095 0.71510 0.73599 0.76888 0.79745 0.82314 0.85565 0.87887 0.90772 0.91654 0.92054 0.93294 0.98455 1.02219 1.02394 1.08676 1.10127 1.12473 1.14978 1.17590 1.22179 1.28828 1.33053 1.38355 1.48790 1.61576 22.29572 22.36249 22.49765 22.54880 22.55484 22.62527 22.65369 22.66843 22.77111 31.47171 41.47759 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 O N C C C C C C C C C H H H H H H H H H -0.195118 0.027364 -0.558468 0.482187 -0.415374 -0.386781 -0.392674 -0.227666 -0.224848 -0.236536 0.056717 0.230182 0.215575 0.232587 0.239538 0.236594 0.229335 0.230744 0.226185 0.230456 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.195118 0.027364 -0.112711 0.482187 0.056751 -0.150187 -0.163339 0.003078 0.001337 -0.006079 0.056717 0.00000 -5.78039524e-01 -1.29924490e+00 1.10147108e-01 1.01367715e+02 -1.10112296e+01 1.17321310e+02 1.57946847e+01 8.27741637e+00 7.10499920e+01 -6.7193 -3.3970 0.0006 0.0006 0.0009 16.0007 28.5046 44.1649 51.9822 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 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 27.5002 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