Gaussian 09 GINC-KIMIK2107 CBGUSER 000152111 EM64L-G09RevD.01 2-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 176.08259999999996 0 1 AuxInfo=1/0/N:7,8,13,12,9,10,11,6,3,4,5,1,2/E:(1,2)(6,7)(9,10)(12,13)/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:23OOO1O1OCCCC3C3C3C3CHHHHHHHHHH/rB:;;;;s1s2;s6;s6;;s1s3s9;s2s4s9;s5s9;s5;s7;s7;s7;s8;s8;s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26179.inp" -scrdir="/scratch/" chk=000152111.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 000152111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 12 13 13 13 6 10 6 11 10 11 12 13 7 8 14 15 16 17 18 19 10 11 12 20 21 22 23 1.4404 1.354 1.4404 1.3538 1.2244 1.2244 1.3636 1.4201 1.5274 1.5303 1.0965 1.0952 1.0952 1.0954 1.0953 1.0952 1.476 1.4761 1.3409 1.0835 1.0955 1.094 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 1 1 1 2 2 7 6 6 6 14 14 15 6 6 6 17 17 18 10 10 11 1 1 3 2 2 4 5 5 9 5 5 5 21 21 22 1 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 11 13 2 7 8 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 11 12 12 3 9 9 4 9 9 9 20 20 21 22 23 22 23 23 120.0019 120.0063 111.3966 114.6641 106.5049 109.6069 106.499 109.6045 109.8119 110.2628 111.4686 111.4723 107.1287 107.1218 109.1979 111.2028 111.1932 111.2019 106.905 106.9081 109.2415 123.7624 118.1159 118.1127 122.2546 113.8663 123.8534 122.2503 113.8696 123.8549 124.7633 112.7731 122.4504 110.9739 108.0899 111.1334 108.0182 110.3825 108.118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 11 11 11 6 6 13 13 12 12 12 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 11 11 12 12 10 10 12 12 10 10 11 11 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 10 10 6 6 6 11 11 12 12 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 2 7 8 3 9 1 7 8 4 9 9 20 21 22 23 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 3 1 3 2 4 2 4 5 20 5 20 40.5848 158.101 -83.1608 166.4173 -15.3607 -40.5901 -158.1097 83.1567 -166.397 15.367 -149.9953 31.3006 -66.1623 175.562 57.0724 -61.3982 57.4533 179.7565 61.4003 -179.7482 -57.445 179.998 -61.1505 61.1527 63.341 -177.6505 -55.6771 -63.3227 55.6857 177.6591 -179.9866 -60.9781 60.9953 -11.1553 167.0342 169.9603 -11.8503 11.1528 -167.0508 -169.9628 11.8337 179.997 -1.4189 1.0485 179.6325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 117 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4537 LenP2D= 15685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.58D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00364 0.00389 0.00658 0.00931 0.01237 0.01681 0.01810 0.02491 0.02891 0.04464 0.04722 0.05571 0.05729 0.05744 0.05785 0.05802 0.08425 0.09062 0.10473 0.10818 0.15198 0.15446 0.15869 0.15926 0.16003 0.16010 0.16029 0.16071 0.16084 0.16257 0.17068 0.18424 0.20233 0.21912 0.23742 0.24841 0.25243 0.25859 0.28467 0.29141 0.29843 0.30286 0.32112 0.34093 0.34147 0.34185 0.34193 0.34214 0.34224 0.34239 0.34370 0.34629 0.35661 0.36027 0.38192 0.41638 0.46326 0.48869 0.54222 0.60372 0.92552 0.92913 RFO step: Lambda=-1.46186859D-08. 1 2 0.00054441 0.00000026 0.00000024 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.82618 2.65970 2.80382 2.69423 2.36422 2.35203 2.56274 2.80550 2.87466 2.90070 2.08100 2.08305 2.08297 2.08576 2.08364 2.08366 2.81982 2.80343 2.61340 2.08347 2.08810 2.07537 2.08453 2.06543 2.07493 2.03963 1.92858 1.84503 1.91078 1.85138 1.92151 2.00446 1.91583 1.91860 1.91502 1.90328 1.90197 1.90897 1.94582 1.91021 1.91424 1.89279 1.89568 1.90456 2.12753 2.00398 2.14920 2.07674 2.02560 2.18012 2.06514 2.00617 2.20988 2.16462 2.06355 2.05496 1.93536 1.83444 1.90674 1.92774 1.93180 1.92549 0.81793 2.81370 -1.30125 2.85072 -0.32995 -0.83289 -2.82464 1.27993 -2.85212 0.35289 -3.09051 0.06182 -0.76048 -2.84381 1.37329 -1.02837 1.06514 -3.11803 1.02006 3.11356 -1.06961 -3.13671 -1.04320 1.05681 1.07240 -3.11679 -1.02789 -1.05105 1.04295 3.13185 -3.13893 -1.04494 1.04397 -0.19392 2.90599 3.02094 -0.16233 0.18381 -2.88823 -3.03722 0.17393 -3.13310 -0.00220 0.08278 -3.06950 -0.00002 0.00002 0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 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 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00006 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00005 -0.00003 -0.00001 0.00003 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00008 0.00007 0.00000 -0.00001 -0.00002 0.00006 0.00010 0.00011 -0.00006 -0.00009 -0.00018 -0.00022 -0.00024 0.00028 0.00030 0.00028 0.00018 -0.00019 -0.00016 -0.00013 0.00004 0.00004 0.00004 0.00005 0.00006 0.00006 0.00005 0.00006 0.00005 0.00001 0.00000 0.00001 0.00005 0.00005 0.00006 0.00002 0.00002 0.00003 0.00023 0.00020 0.00025 0.00022 -0.00034 -0.00032 -0.00037 -0.00035 -0.00001 0.00009 0.00001 0.00011 -0.00006 0.00005 0.00013 -0.00003 -0.00001 0.00001 0.00001 -0.00007 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00003 0.00004 0.00001 0.00002 0.00004 -0.00006 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00004 0.00000 0.00004 0.00003 0.00001 -0.00004 0.00005 0.00001 -0.00006 0.00002 0.00015 -0.00006 0.00001 -0.00008 -0.00003 -0.00018 -0.00024 -0.00018 0.00021 0.00022 -0.00003 -0.00002 0.00001 0.00010 0.00015 0.00036 0.00049 0.00060 0.00049 0.00047 0.00012 0.00011 0.00012 0.00011 0.00011 0.00011 0.00005 0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00005 0.00006 0.00007 -0.00010 -0.00008 -0.00006 -0.00005 -0.00011 -0.00006 -0.00015 -0.00009 0.00018 0.00005 0.00021 0.00008 -0.00009 0.00008 0.00015 -0.00002 -0.00002 0.00002 -0.00005 -0.00014 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00008 0.00001 0.00001 0.00004 0.00001 -0.00003 -0.00005 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00006 -0.00002 -0.00004 -0.00006 0.00000 0.00006 0.00003 0.00000 -0.00004 0.00006 0.00002 -0.00008 0.00007 0.00007 0.00001 0.00000 -0.00009 -0.00005 -0.00012 -0.00013 -0.00006 0.00015 0.00013 -0.00020 -0.00024 -0.00022 0.00038 0.00045 0.00064 0.00067 0.00041 0.00033 0.00034 0.00015 0.00016 0.00016 0.00017 0.00017 0.00017 0.00010 0.00010 0.00010 0.00000 0.00001 0.00002 0.00002 0.00003 0.00004 0.00008 0.00008 0.00010 0.00014 0.00012 0.00019 0.00017 -0.00045 -0.00038 -0.00051 -0.00044 0.00017 0.00014 0.00023 0.00019 2.82608 2.65978 2.80397 2.69421 2.36420 2.35205 2.56268 2.80536 2.87465 2.90068 2.08100 2.08305 2.08296 2.08577 2.08364 2.08366 2.81980 2.80341 2.61343 2.08347 2.08812 2.07536 2.08453 2.06546 2.07485 2.03964 1.92859 1.84507 1.91079 1.85135 1.92146 2.00449 1.91583 1.91863 1.91502 1.90327 1.90197 1.90895 1.94580 1.91022 1.91424 1.89279 1.89567 1.90457 2.12759 2.00396 2.14916 2.07668 2.02560 2.18018 2.06517 2.00617 2.20984 2.16468 2.06358 2.05488 1.93543 1.83451 1.90675 1.92774 1.93171 1.92544 0.81781 2.81357 -1.30132 2.85086 -0.32982 -0.83309 -2.82488 1.27971 -2.85173 0.35334 -3.08988 0.06249 -0.76007 -2.84349 1.37363 -1.02821 1.06529 -3.11788 1.02023 3.11373 -1.06944 -3.13661 -1.04310 1.05691 1.07240 -3.11678 -1.02787 -1.05103 1.04297 3.13189 -3.13886 -1.04485 1.04407 -0.19378 2.90611 3.02114 -0.16216 0.18336 -2.88861 -3.03773 0.17349 -3.13293 -0.00206 0.08301 -3.06931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.002595 0.000544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.440291e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 12 13 13 13 6 10 6 11 10 11 12 13 7 8 14 15 16 17 18 19 10 11 12 20 21 22 23 1.4955 1.4075 1.4837 1.4257 1.2511 1.2446 1.3561 1.4846 1.5212 1.535 1.1012 1.1023 1.1023 1.1037 1.1026 1.1026 1.4922 1.4835 1.383 1.1025 1.105 1.0982 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 1 1 1 2 2 7 6 6 6 14 14 15 6 6 6 17 17 18 10 10 11 1 1 3 2 2 4 5 5 9 5 5 5 21 21 22 1 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 11 13 2 7 8 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 11 12 12 3 9 9 4 9 9 9 20 20 21 22 23 22 23 23 118.3404 118.8848 116.8622 110.4997 105.7126 109.4796 106.0762 110.0944 114.8472 109.7691 109.9279 109.7226 109.05 108.9751 109.3759 111.487 109.447 109.6779 108.4487 108.6144 109.1232 121.8987 114.8197 123.1401 118.9884 116.0581 124.9116 118.3236 114.945 126.6168 124.0239 118.2329 117.7405 110.8882 105.1056 109.2481 110.4514 110.6841 110.3224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 10 10 10 6 6 11 11 11 6 6 13 13 12 12 12 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 11 11 12 12 10 10 12 12 10 10 11 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 6 6 6 10 10 6 6 6 11 11 12 12 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 2 7 8 3 9 1 7 8 4 9 9 20 21 22 23 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 3 1 3 2 4 2 4 5 20 5 46.8642 161.2132 -74.5562 163.3339 -18.9049 -47.7209 -161.8399 73.3348 -163.4142 20.2189 -177.0733 3.5419 -43.5723 -162.9384 78.6837 -58.9211 61.0278 -178.6502 58.4451 178.394 -61.2841 -179.72 -59.7711 60.5508 61.4438 -178.5789 -58.8936 -60.2208 59.7565 179.4419 -179.8477 -59.8704 59.8149 -11.1108 166.501 173.0873 -9.3009 10.5317 -165.4833 -174.0196 9.9655 -179.5136 -0.126 4.743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.08259999999996 AuxInfo=1/0/N:7,8,13,12,9,10,11,6,3,4,5,1,2/E:(1,2)(6,7)(9,10)(12,13)/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:23OOO1O1OCCCC3C3C3C3CHHHHHHHHHH/rB:;;;;s1s2;s6;s6;;s1s3s9;s2s4s9;s5s9;s5;s7;s7;s7;s8;s8;s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425039 0.000000 2.258780 4.074101 0.000000 4.074142 2.258542 4.740920 0.000000 4.762461 4.152890 4.164061 2.591847 0.000000 1.440353 1.440382 3.546723 3.546566 4.896544 0.000000 2.378558 2.378489 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0.00000 0.00037 -0.00408 0.00225 0.00152 -0.00116 0.00113 0.00219 0.00140 -0.00210 -0.00818 0.00111 0.01021 -0.02362 -0.01729 0.05988 -0.02278 -0.06454 -0.05136 -0.00590 0.00668 -0.03133 0.02595 -0.02000 0.00264 -0.00567 -0.00325 0.00134 0.10977 -0.12338 -0.01051 -0.00548 -0.00236 0.03367 0.03930 0.10523 -0.01890 -0.10699 0.00211 0.25636 0.13458 0.02320 0.17595 -0.88604 -0.57496 0.23385 -0.31384 0.55745 0.68699 0.27299 -0.63998 0.04220 1.46515 -0.07047 0.69231 0.10492 -0.13876 -0.02753 0.28070 0.32622 -0.37059 0.16846 0.25003 -0.01950 -0.19784 -0.09153 -0.10726 0.19398 -0.11091 0.16317 0.19058 -0.08405 0.22660 -0.26276 0.00143 0.28024 -0.22918 0.22391 0.12835 -0.04398 -0.14748 -0.03858 0.07508 0.06838 -0.04595 -0.32941 -0.09689 -0.24989 -0.41416 0.05458 -0.20089 -0.44927 -0.17912 0.14924 -0.39948 -0.40109 -1.02080 0.10060 -0.29995 0.72516 -0.67342 0.35177 0.17851 0.68509 0.05327 -0.11342 -0.26796 -1.90149 -0.79024 0.12475 -0.34717 -0.36386 0.15098 -0.10876 0.01096 -0.07152 0.00407 -0.04297 -0.56992 -0.04490 0.03847 -0.04189 0.13034 -0.10143 -0.05549 -0.01884 0.01313 0.08097 -0.15410 0.05459 0.01059 -0.00945 -0.02204 0.02405 0.02097 0.01427 -0.00018 -0.00808 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13228 0.85933 0.94655 0.87965 1.11264 1.09780 1.25824 0.22702 0.23934 0.43374 1.13228 0.85932 0.94643 0.87918 1.03653 1.17793 1.25474 0.13413 0.33955 0.42821 1.13248 0.85919 0.97516 0.84549 1.28019 1.09148 1.02402 0.42701 0.21820 0.36077 1.13251 0.85914 0.97892 0.84730 1.20777 1.16963 1.00993 0.33601 0.28825 0.35117 1.13231 0.85935 0.95287 0.87808 0.99484 1.20624 1.24619 0.12379 0.34279 0.43134 1.17459 0.81393 0.77465 0.39735 0.85716 0.66814 0.92751 0.00904 0.02738 0.09093 1.17418 0.81425 0.72790 0.68492 0.86785 0.94532 0.92681 0.13256 0.20304 0.20684 1.17419 0.81428 0.72908 0.67075 0.94000 0.94979 0.85046 0.21448 0.22532 0.10861 1.17416 0.81403 0.74479 0.42046 0.92416 0.89249 0.87157 0.00492 -0.01355 0.26714 1.17445 0.81394 0.80019 0.16424 0.82873 0.91487 0.76697 0.11876 0.06437 0.15492 1.17444 0.81393 0.79941 0.17147 0.81706 0.92287 0.77434 0.06628 0.11132 0.15302 1.17449 0.81390 0.77930 0.51417 0.90883 0.88756 0.74774 0.00763 0.12437 0.18298 1.17427 0.81429 0.75123 0.67267 0.75137 0.96008 0.96266 0.07787 0.20463 0.16922 0.50982 0.24260 0.50962 0.26020 0.50946 0.25873 0.51305 0.25311 0.50914 0.24329 0.50941 0.24520 0.51753 0.22063 0.51628 0.25852 0.51404 0.22500 0.51547 0.24528 -1.1362 0.6075 1.6416 2.0868 -50.2552 -95.5655 -72.7900 -8.6307 2.3648 0.1912 22.6151 -22.6953 0.0803 -8.6307 2.3648 0.1912 -63.5399 -13.5284 -7.0439 0.5366 6.2549 -0.5708 2.1957 0.9894 7.8148 -1.3549 -1769.4343 -835.2723 -248.0428 -5.4451 0.2498 0.0796 -0.2633 -5.9647 -0.3899 -487.1247 -403.2275 -156.8755 7.8735 -2.2466 3.0977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:7,8,13,12,9,10,11,6,3,4,5,1,2/E:(1,2)(6,7)(9,10)(12,13)/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:23OOO1O1OCCCC3C3C3C3CHHHHHHHHHH/rB:;;;;s1s2;s6;s6;;s1s3s9;s2s4s9;s5s9;s5;s7;s7;s7;s8;s8;s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.447909 0.000000 2.291916 4.126842 0.000000 4.139624 2.294703 4.830410 0.000000 4.867905 4.358943 4.156578 2.852737 0.000000 1.495548 1.483718 3.620616 3.617390 5.072274 0.000000 2.404777 2.401148 4.693984 4.693050 6.483348 1.521207 0.000000 2.474654 2.474378 4.130543 4.135162 5.246002 1.534987 2.575387 0.000000 2.460221 2.453074 2.434894 2.439794 2.418775 2.807113 4.196105 3.312894 0.000000 1.407451 2.883012 1.251092 3.760291 3.715450 2.493195 3.707761 3.135688 1.492187 0.000000 2.904670 1.425725 3.755598 1.244640 2.956765 2.505549 3.726901 3.145338 1.483513 2.601332 0.000000 3.683285 3.749690 2.804166 2.992008 1.356141 4.157036 5.572900 4.433828 1.382950 2.423147 2.521222 0.000000 6.104256 5.831842 4.947702 4.267839 1.484605 6.466992 7.895121 6.564050 3.734197 4.821274 4.434542 2.421281 0.000000 2.624917 2.621275 4.764488 4.763789 6.619703 2.158689 1.101216 3.513671 4.345069 3.843697 3.864946 5.707567 8.013258 0.000000 2.645765 3.374327 4.829549 5.656390 7.177940 2.161524 1.102301 2.832307 4.819228 4.042942 4.601959 6.151923 8.531792 1.794475 0.000000 3.379007 2.645059 5.656405 4.825532 6.934611 2.158876 1.102259 2.835138 4.818147 4.583954 4.060325 6.182662 8.391665 1.793605 1.798956 0.000000 2.757203 2.751839 3.813340 3.813092 4.426173 2.194443 3.527642 1.103739 2.807988 2.891152 2.888823 3.686450 5.661690 4.340999 3.838480 3.838025 0.000000 3.429838 2.716647 5.186789 4.275933 5.767003 2.167702 2.829106 1.102616 4.054592 4.123993 3.524171 5.154937 7.123664 3.825348 3.191731 2.642551 1.790044 0.000000 2.708755 3.427817 4.265775 5.189907 6.050651 2.170672 2.832267 1.102626 4.050172 3.508506 4.131477 5.111615 7.281181 3.826513 2.642876 3.200781 1.791915 1.796698 0.000000 3.945810 4.584619 2.401323 4.079362 2.114068 4.725710 6.111614 4.957704 2.132496 2.550753 3.498850 1.102523 2.573804 6.234631 6.540644 6.841155 4.194827 5.808194 5.444820 0.000000 6.171143 6.250382 4.765171 4.979977 2.143551 6.655832 8.128571 6.594921 3.989058 4.838424 4.930597 2.631815 1.104975 8.330463 8.644266 8.687117 5.623388 7.236042 7.177960 2.399128 0.000000 6.897134 6.314277 5.939905 4.499332 2.063968 7.073025 8.502540 7.066749 4.469389 5.692302 4.906146 3.274423 1.098237 8.663999 9.196952 8.885046 6.136727 7.489400 7.849949 3.594094 1.809734 0.000000 6.421258 6.238338 5.116037 4.665419 2.121457 6.919284 8.268521 7.223051 4.122945 5.108454 4.849751 2.847864 1.103086 8.245724 8.921913 8.826971 6.404286 7.834724 7.934087 2.857958 1.816267 1.806766 0.000000 1.4123325 0.5313527 0.4319019 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4516 LenP2D= 15514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.73D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -685.754369688667 -685.830245675934 -0.075875987266 -685.896733366249 -0.066487690315 -685.453592235543 0.443141130706 -686.079668007742 -0.626075772199 -686.100907421138 -0.021239413396 -686.103412167297 -0.002504746159 -686.103720468833 -0.000308301537 -686.103762261275 -0.000041792442 -686.103769304923 -0.000007043647 -686.103773928976 -0.000004624054 -686.103773751702 0.000000177275 -686.103774089655 -0.000000337954 -686.103774117466 -0.000000027810 -686.103774144911 -0.000000027446 -686.103774146518 -0.000000001607 -686.103774146571 -0.000000000053 -686.103774146594 -0.000000000022 -686.103774147 18 6.840874291318e+02 -3.298769462074e+03 1.082994027444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943071. IVT= 88196 IEndB= 88196 NGot= 2818572288 MDV= 2754350618 LenX= 2754350618 LenY= 2754327677 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.46996727e-01 2.39003215e-01 6.45867723e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.026920490 0.013528512 -0.012476833 0.026651664 -0.020964626 -0.013082622 -0.006302777 0.038582010 -0.002562645 -0.010255477 -0.033030905 -0.006869827 0.024523073 -0.010625763 0.001809403 0.043308296 -0.010502903 0.017082813 -0.000544889 0.000668552 -0.010411871 -0.008230368 0.001673851 0.008033138 0.013436846 -0.010109639 0.001896218 -0.023318367 -0.023142297 0.005870804 -0.017629701 0.025033733 0.004230210 -0.030320142 0.003978068 0.009700809 -0.034402340 0.002382697 -0.003047874 -0.002303416 0.000555461 -0.004826687 0.000947693 0.003654196 0.004119943 -0.000758921 -0.003879238 0.003980943 -0.007035462 0.001126927 0.002905766 0.002780228 -0.004137397 -0.001875851 0.004288915 0.002984428 -0.001446816 0.002761271 0.015990256 -0.002920895 -0.003548299 0.008129103 0.003512011 -0.000347295 -0.004794626 0.001389262 -0.000621022 0.002899601 -0.005009402 0.043308296 0.014047431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.127810488952 -686.127824411005 -0.000013922053 -686.127824331877 0.000000079128 -686.127824436474 -0.000000104598 -686.127824439216 -0.000000002741 -686.127824441893 -0.000000002677 -686.127824441992 -0.000000000100 -686.127824442008 -0.000000000015 -686.127824442 8 6.831154872853e+02 -3.261202741809e+03 1.065047255453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943071. IVT= 88196 IEndB= 88196 NGot= 2818572288 MDV= 2754350618 LenX= 2754350618 LenY= 2754327677 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.848095 -18.812082 -18.806673 -18.764436 -18.762149 -10.044091 -10.040223 -10.038468 -10.012938 -9.984935 -9.950032 -9.910759 -9.901771 -1.030336 -1.025873 -0.995751 -0.954019 -0.924784 -0.766031 -0.735987 -0.686718 -0.653812 -0.606867 -0.579711 -0.570382 -0.532446 -0.493599 -0.473379 -0.453663 -0.449113 -0.434176 -0.409713 -0.394264 -0.392397 -0.384393 -0.380089 -0.366750 -0.359311 -0.356571 -0.348674 -0.345894 -0.332801 -0.325242 -0.302954 -0.265167 -0.260584 -0.243546 -0.238315 -0.226010 -0.111318 -0.059454 -0.001224 0.043287 0.044443 0.060593 0.066899 0.086209 0.097769 0.106962 0.109182 0.124471 0.141271 0.144756 0.149349 0.157686 0.161116 0.169083 0.180086 0.183084 0.191869 0.194079 0.201367 0.222379 0.234508 0.248583 0.258905 0.263894 0.271057 0.277995 0.282360 0.309285 0.312662 0.327225 0.330928 0.334644 0.357088 0.372060 0.376674 0.398780 0.405502 0.423390 0.446198 0.461294 0.463306 0.481933 0.489386 0.506086 0.535267 0.549617 0.635874 0.685888 0.689456 0.710536 0.727160 0.747380 0.766750 0.782608 0.803917 0.821380 0.838879 0.845838 0.849009 0.889308 0.897660 0.932610 0.965001 0.969406 0.978858 1.000866 1.013512 1.042857 1.059423 1.068217 1.083485 1.120406 1.122696 1.134145 1.157382 1.178798 1.212744 1.255241 1.289408 1.586933 1.629337 1.702362 1.753563 1.816824 22.277810 22.436989 22.471531 22.487239 22.517461 22.593833 22.620860 22.667353 41.460881 41.499752 41.517667 41.566227 41.570022 29.116048 29.114673 29.114763 29.117051 29.116731 15.956977 15.956931 15.962909 15.955475 15.957972 15.953084 15.955157 15.954636 2.437152 2.519654 2.595083 2.673863 2.881865 1.761267 1.668830 1.699963 1.384214 1.730693 2.018586 1.848677 1.564038 1.672129 1.700105 1.309871 1.359148 1.292493 1.335179 1.505772 1.967439 1.659946 1.938782 1.626633 1.659761 1.267198 1.815760 1.468610 1.673044 2.152124 2.376282 2.452763 2.401403 2.239986 2.171948 2.495076 1.968126 2.358543 2.050942 2.210088 2.555827 2.609019 1.345246 1.243389 1.546711 1.235092 1.327813 2.161198 1.970687 1.485004 1.394306 0.966020 1.292885 1.584816 2.048716 1.524407 1.474945 1.246155 1.260116 1.591212 1.538247 1.692753 2.023517 1.694575 2.063243 1.327099 1.301978 1.649494 1.889243 1.477184 1.714687 1.795742 2.549673 1.895320 1.967200 1.706512 2.794930 2.344760 2.281310 2.525203 1.898880 1.790426 2.217122 2.571070 1.759928 3.156162 2.411334 2.501956 2.585549 2.640029 2.594787 2.657910 2.621213 2.637857 2.704307 2.906114 2.936602 2.778367 2.773221 2.859536 2.680268 2.697390 3.020855 2.822553 2.818040 2.837232 2.527475 2.600246 2.756333 2.688126 2.651719 2.677938 2.730331 2.873547 3.150553 2.939672 2.790166 2.968984 2.984284 5.168289 5.089575 5.259986 5.421498 5.413645 57.408355 57.412977 57.392423 57.398578 57.392429 57.378406 57.395979 57.396401 105.846619 105.846096 105.848026 105.841917 105.840267 6.831154872853D+02 PT1664.100S Sat Sep 2 12:39:45 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C C C H H H H H H H H H H -0.186583 -0.188311 -0.213982 -0.180642 -0.167792 0.259332 -0.683659 -0.676966 -0.100169 0.198553 0.195860 -0.140974 -0.538298 0.247587 0.230185 0.231807 0.233838 0.247575 0.245386 0.261837 0.225194 0.260965 0.239256 0.00000 -10.04409 -10.04022 -10.03847 -10.01294 -9.98493 -9.95003 -9.91076 -9.90177 -1.03034 -1.02587 -0.99575 -0.95402 -0.92478 -0.76603 -0.73599 -0.68672 -0.65381 -0.60687 -0.57971 -0.57038 -0.53245 -0.49360 -0.47338 -0.45366 -0.44911 -0.43418 -0.40971 -0.39426 -0.39240 -0.38439 -0.38009 -0.36675 -0.35931 -0.35657 -0.34867 -0.34589 -0.33280 -0.32524 -0.30295 -0.26517 -0.26058 -0.24355 -0.23831 -0.22601 -0.11132 -0.05945 -0.00122 0.04329 0.04444 0.06059 0.06690 0.08621 0.09777 0.10696 0.10918 0.12447 0.14127 0.14476 0.14935 0.15769 0.16112 0.16908 0.18009 0.18308 0.19187 0.19408 0.20137 0.22238 0.23451 0.24858 0.25890 0.26389 0.27106 0.27800 0.28236 0.30928 0.31266 0.32722 0.33093 0.33464 0.35709 0.37206 0.37667 0.39878 0.40550 0.42339 0.44620 0.46129 0.46331 0.48193 0.48939 0.50609 0.53527 0.54962 0.63587 0.68589 0.68946 0.71054 0.72716 0.74738 0.76675 0.78261 0.80392 0.82138 0.83888 0.84584 0.84901 0.88931 0.89766 0.93261 0.96500 0.96941 0.97886 1.00087 1.01351 1.04286 1.05942 1.06822 1.08349 1.12041 1.12270 1.13414 1.15738 1.17880 1.21274 1.25524 1.28941 1.58693 1.62934 1.70236 1.75356 1.81682 22.27781 22.43699 22.47153 22.48724 22.51746 22.59383 22.62086 22.66735 41.46088 41.49975 41.51767 41.56623 41.57002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.84809 -18.81208 -18.80667 -18.76444 -18.76215 -10.04409 -10.04022 -10.03847 -10.01294 -9.98493 -9.95003 -9.91076 -9.90177 -1.03034 -1.02587 -0.99575 -0.95402 -0.92478 -0.76603 -0.73599 -0.68672 -0.65381 -0.60687 -0.57971 -0.57038 -0.53245 -0.49360 -0.47338 -0.45366 -0.44911 -0.43418 -0.40971 -0.39426 -0.39240 -0.38439 -0.38009 -0.36675 -0.35931 -0.35657 -0.34867 -0.34589 -0.33280 -0.32524 -0.30295 -0.26517 -0.26058 -0.24355 -0.23831 -0.22601 -0.11132 -0.05945 -0.00122 0.04329 0.04444 0.06059 0.06690 0.08621 0.09777 0.10696 0.10918 0.12447 0.14127 0.14476 0.14935 0.15769 0.16112 0.16908 0.18009 0.18308 0.19187 0.19408 0.20137 0.22238 0.23451 0.24858 0.25890 0.26389 0.27106 0.27800 0.28236 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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 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0.69424 0.95576 0.97890 0.05993 0.18991 0.19038 0.50619 0.24083 0.50652 0.26790 0.50640 0.26663 0.50904 0.25640 0.50632 0.25066 0.50649 0.25201 0.50492 0.23170 0.51071 0.26054 0.51072 0.22641 0.51004 0.23981 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C C C H H H H H H H H H H -0.221100 -0.229580 -0.237529 -0.191060 -0.174652 0.262001 -0.676451 -0.665412 -0.036711 0.196116 0.194311 -0.147674 -0.502029 0.252981 0.225582 0.226977 0.234561 0.243013 0.241503 0.263380 0.228748 0.262871 0.250156 0.00000 -1.05443567e+00 3.27722977e-01 1.11389761e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6801 0.8330 2.8312 3.9866 -45.1459 -96.4837 -73.6927 -9.1061 0.5571 -1.4730 26.6282 -24.7096 -1.9186 -9.1061 0.5571 -1.4730 -93.8157 -6.1370 11.1677 -5.1072 9.5727 14.7375 -1.8065 2.9999 18.0865 1.3844 -1762.0498 -858.7012 -267.6644 -4.4437 -28.2889 12.2788 -13.2142 -8.7855 -7.5838 -509.3424 -418.9726 -166.5339 -5.9825 -3.3908 8.8961 0 -686.1278244 9.58E-9 1.498E-5 19.7974285,-18.3709853,-1.4264432,-6.7701439,0.4141911,-1.0951446 C01 [X(C8H10O5)] -1.0544357 0.327723 1.1138976 @ 0.000023684 -0.000015959 0.000013924 -0.000026077 -0.000034831 -0.000026157 0.000013767 -0.000013802 -0.000009846 -0.000009802 -0.000004838 0.000006498 -0.000019475 0.000000633 0.000016448 0.000025404 0.000049784 0.000022637 -0.000007584 -0.000004511 0.000002694 -0.000003475 0.000000645 -0.000015360 0.000028175 0.000008648 -0.000009575 -0.000043100 0.000010336 0.000001801 0.000005111 0.000005801 0.000009379 -0.000030812 -0.000018305 -0.000001194 0.000042364 -0.000009774 -0.000005529 0.000001349 -0.000002950 0.000001121 0.000004564 -0.000001688 -0.000002054 0.000000961 0.000000024 0.000001871 -0.000000610 0.000003977 0.000002046 -0.000000956 0.000005009 0.000002822 -0.000000571 0.000004283 0.000000134 0.000005982 0.000002494 -0.000002762 -0.000006648 0.000006228 -0.000004690 0.000003066 0.000005644 -0.000003171 -0.000005320 0.000003154 -0.000001039 176.08259999999996 AuxInfo=1/0/N:7,8,13,12,9,10,11,6,3,4,5,1,2/E:(1,2)(6,7)(9,10)(12,13)/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:23OOO1O1OCCCC3C3C3C3CHHHHHHHHHH/rB:;;;;s1s2;s6;s6;;s1s3s9;s2s4s9;s5s9;s5;s7;s7;s7;s8;s8;s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000152111 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.08259999999996 0 1 AuxInfo=1/0/N:7,8,13,12,9,10,11,6,3,4,5,1,2/E:(1,2)(6,7)(9,10)(12,13)/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:23OOO1O1OCCCC3C3C3C3CHHHHHHHHHH/rB:;;;;s1s2;s6;s6;;s1s3s9;s2s4s9;s5s9;s5;s7;s7;s7;s8;s8;s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27852.inp" -scrdir="/scratch/" chk=000152111-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 000152111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000025 0.143299 0.031929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.421094e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 826.9122105080 150 352 150 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:7,8,13,12,9,10,11,6,3,4,5,1,2/E:(1,2)(6,7)(9,10)(12,13)/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:23OOO1O1OCCCC3C3C3C3CHHHHHHHHHH/rB:;;;;s1s2;s6;s6;;s1s3s9;s2s4s9;s5s9;s5;s7;s7;s7;s8;s8;s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.447909 0.000000 2.291916 4.126842 0.000000 4.139624 2.294703 4.830410 0.000000 4.867904 4.358943 4.156578 2.852737 0.000000 1.495548 1.483718 3.620616 3.617390 5.072274 0.000000 2.404777 2.401147 4.693984 4.693050 6.483348 1.521207 0.000000 2.474654 2.474378 4.130542 4.135161 5.246002 1.534986 2.575387 0.000000 2.460220 2.453073 2.434893 2.439793 2.418775 2.807113 4.196105 3.312893 0.000000 1.407451 2.883012 1.251091 3.760291 3.715450 2.493196 3.707762 3.135688 1.492187 0.000000 2.904670 1.425726 3.755597 1.244640 2.956765 2.505549 3.726902 3.145338 1.483512 2.601332 0.000000 3.683285 3.749690 2.804166 2.992008 1.356141 4.157036 5.572901 4.433828 1.382950 2.423147 2.521221 0.000000 6.104256 5.831842 4.947702 4.267839 1.484604 6.466992 7.895121 6.564050 3.734197 4.821274 4.434541 2.421281 0.000000 2.624917 2.621274 4.764487 4.763789 6.619703 2.158690 1.101216 3.513671 4.345068 3.843697 3.864947 5.707566 8.013258 0.000000 2.645765 3.374327 4.829548 5.656390 7.177940 2.161524 1.102301 2.832307 4.819228 4.042942 4.601959 6.151923 8.531791 1.794475 0.000000 3.379006 2.645059 5.656404 4.825532 6.934611 2.158876 1.102258 2.835138 4.818146 4.583954 4.060325 6.182662 8.391664 1.793604 1.798956 0.000000 2.757203 2.751840 3.813340 3.813092 4.426173 2.194443 3.527643 1.103739 2.807988 2.891152 2.888823 3.686450 5.661689 4.340999 3.838480 3.838025 0.000000 3.429838 2.716648 5.186788 4.275932 5.767002 2.167701 2.829107 1.102617 4.054592 4.123993 3.524171 5.154936 7.123663 3.825348 3.191732 2.642552 1.790044 0.000000 2.708755 3.427817 4.265775 5.189907 6.050651 2.170672 2.832268 1.102626 4.050172 3.508506 4.131477 5.111615 7.281180 3.826513 2.642877 3.200781 1.791915 1.796698 0.000000 3.945810 4.584619 2.401323 4.079362 2.114068 4.725710 6.111615 4.957703 2.132496 2.550753 3.498849 1.102523 2.573804 6.234632 6.540645 6.841155 4.194827 5.808194 5.444819 0.000000 6.171143 6.250383 4.765171 4.979978 2.143552 6.655832 8.128572 6.594921 3.989059 4.838424 4.930597 2.631816 1.104976 8.330464 8.644266 8.687117 5.623388 7.236042 7.177960 2.399127 0.000000 6.897133 6.314277 5.939905 4.499332 2.063967 7.073025 8.502539 7.066748 4.469389 5.692302 4.906145 3.274423 1.098236 8.663998 9.196951 8.885046 6.136726 7.489400 7.849949 3.594094 1.809734 0.000000 6.421258 6.238338 5.116037 4.665420 2.121458 6.919284 8.268521 7.223051 4.122945 5.108454 4.849751 2.847865 1.103087 8.245724 8.921913 8.826971 6.404286 7.834724 7.934087 2.857958 1.816267 1.806766 0.000000 C8H10O5 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 0 176.08259999999996 AuxInfo=1/0/N:7,8,13,12,9,10,11,6,3,4,5,1,2/E:(1,2)(6,7)(9,10)(12,13)/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:23OOO1O1OCCCC3C3C3C3CHHHHHHHHHH/rB:;;;;s1s2;s6;s6;;s1s3s9;s2s4s9;s5s9;s5;s7;s7;s7;s8;s8;s8;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4123326 0.5313528 0.4319019 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4516 LenP2D= 15514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.73D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -685.785289523530 -685.845800842859 -0.060511319329 -685.896812020662 -0.051011177802 -685.415793054289 0.481018966373 -686.105550587520 -0.689757533231 -686.124268540523 -0.018717953003 -686.127237765880 -0.002969225357 -686.127689659981 -0.000451894101 -686.127718649384 -0.000028989403 -686.127727279921 -0.000008630537 -686.127832339752 -0.000105059831 -686.127831173969 0.000001165783 -686.127832719862 -0.000001545893 -686.127832673516 0.000000046346 -686.127832729409 -0.000000055893 -686.127832730712 -0.000000001303 -686.127832730803 -0.000000000090 -686.127832730837 -0.000000000034 -686.127832731 18 6.831154509551e+02 -3.261202790500e+03 1.065047296307e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943319. IVT= 88444 IEndB= 88444 NGot= 2818572288 MDV= 2754350370 LenX= 2754350370 LenY= 2754327429 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861814. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.87D-15 1.39D-09 XBig12= 3.04D+02 8.49D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.87D-15 1.39D-09 XBig12= 1.39D+02 1.84D+00. 69 vectors produced by pass 2 Test12= 6.87D-15 1.39D-09 XBig12= 5.22D-01 1.19D-01. 69 vectors produced by pass 3 Test12= 6.87D-15 1.39D-09 XBig12= 2.39D-04 1.30D-03. 47 vectors produced by pass 4 Test12= 6.87D-15 1.39D-09 XBig12= 3.15D-08 2.19D-05. 7 vectors produced by pass 5 Test12= 6.87D-15 1.39D-09 XBig12= 4.50D-12 2.81D-07. 2 vectors produced by pass 6 Test12= 6.87D-15 1.39D-09 XBig12= 1.12D-15 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 332 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.416 0.155 101.772 -1.207 0.501 67.215 271.618 8.813 211.475 -8.106 2.328 100.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT641.500S Sat Sep 2 12:41:17 2017 -18.84810 -18.81208 -18.80667 -18.76443 -18.76215 -10.04409 -10.04022 -10.03847 -10.01294 -9.98494 -9.95003 -9.91076 -9.90177 -1.03034 -1.02587 -0.99575 -0.95402 -0.92478 -0.76603 -0.73599 -0.68672 -0.65381 -0.60687 -0.57971 -0.57038 -0.53245 -0.49360 -0.47338 -0.45366 -0.44911 -0.43418 -0.40971 -0.39426 -0.39240 -0.38439 -0.38009 -0.36675 -0.35931 -0.35657 -0.34867 -0.34589 -0.33280 -0.32524 -0.30295 -0.26517 -0.26058 -0.24355 -0.23831 -0.22601 -0.11132 -0.05945 -0.00123 0.04329 0.04444 0.06059 0.06690 0.08621 0.09777 0.10697 0.10918 0.12447 0.14127 0.14476 0.14935 0.15770 0.16112 0.16909 0.18009 0.18308 0.19187 0.19408 0.20136 0.22237 0.23451 0.24858 0.25890 0.26389 0.27105 0.27799 0.28238 0.30930 0.31266 0.32721 0.33094 0.33464 0.35709 0.37205 0.37667 0.39877 0.40550 0.42339 0.44620 0.46130 0.46331 0.48194 0.48938 0.50609 0.53529 0.54962 0.63588 0.68590 0.68945 0.71054 0.72716 0.74738 0.76676 0.78261 0.80390 0.82138 0.83887 0.84584 0.84902 0.88930 0.89765 0.93260 0.96499 0.96941 0.97887 1.00088 1.01351 1.04286 1.05942 1.06822 1.08349 1.12040 1.12270 1.13414 1.15737 1.17879 1.21274 1.25523 1.28940 1.58694 1.62933 1.70236 1.75357 1.81684 22.27781 22.43699 22.47153 22.48724 22.51746 22.59383 22.62086 22.66735 41.46088 41.49975 41.51767 41.56623 41.57002 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C C C H H H H H H H H H H -0.221122 -0.229602 -0.237536 -0.191049 -0.174649 0.262014 -0.676443 -0.665437 -0.036709 0.196131 0.194337 -0.147671 -0.502051 0.252981 0.225579 0.226977 0.234562 0.243016 0.241506 0.263371 0.228753 0.262877 0.250165 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O C C C C C C C C -0.221122 -0.229602 -0.237536 -0.191049 -0.174649 0.262014 0.029094 0.053648 -0.036709 0.196131 0.194337 0.115700 0.239744 0.00000 -1.05828561e+00 3.32356248e-01 1.10888472e+00 1.57416449e+02 1.55087295e-01 1.01772450e+02 -1.20703207e+00 5.01213775e-01 6.72152779e+01 -1.8594 -0.0004 -0.0003 0.0002 4.6122 8.5449 20.4335 42.9915 90.8477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8955 42.9415 90.8431 119.4828 125.1354 126.4777 177.4017 223.0307 229.9171 270.3712 275.6121 319.8178 341.1227 352.7963 361.3484 410.2999 466.5398 476.0315 514.5779 570.0533 601.3230 660.3829 729.5109 750.5103 821.8050 842.6599 881.9952 932.5156 946.1829 951.8518 954.1148 998.7071 1080.7027 1110.6875 1123.2289 1153.1860 1192.0978 1220.7787 1261.7226 1271.6624 1362.3008 1383.6634 1399.9269 1433.2338 1451.4052 1454.5744 1454.7849 1468.9454 1471.1499 1475.3460 1600.5140 1638.4019 1673.6753 2992.7898 3002.8486 3015.1540 3079.0492 3100.7621 3103.5377 3113.0279 3121.7737 3127.4720 3152.8068 1.0846 4.3727 5.2876 3.7833 5.3565 4.2435 1.0236 5.7983 1.0969 2.8766 4.0386 3.7262 5.3009 3.8063 3.6617 5.0573 8.5041 5.6382 5.0852 5.0211 5.2060 12.1666 6.2056 8.3779 7.2165 6.5243 8.6882 1.4717 3.1923 1.9257 2.3771 1.3118 4.8040 1.2930 1.7575 1.9654 2.4637 3.8403 4.0079 4.4555 1.5187 1.2657 1.2269 1.2105 1.0514 1.0462 1.0571 1.0603 1.0506 1.0470 7.4927 11.7613 9.9241 1.0312 1.0355 1.0356 1.0914 1.1053 1.0999 1.1009 1.1004 1.1009 1.1030 0.0003 0.0048 0.0257 0.0318 0.0494 0.0400 0.0190 0.1699 0.0342 0.1239 0.1807 0.2246 0.3634 0.2791 0.2817 0.5016 1.0906 0.7528 0.7933 0.9613 1.1091 3.1262 1.9458 2.7803 2.8716 2.7296 3.9821 0.7540 1.6839 1.0279 1.2750 0.7709 3.3057 0.9398 1.3064 1.5399 2.0628 3.3720 3.7592 4.2451 1.6606 1.4278 1.4166 1.4650 1.3049 1.3042 1.3181 1.3480 1.3397 1.3427 11.3086 18.6015 16.3788 5.4418 5.5013 5.5472 6.0963 6.2616 6.2420 6.2858 6.3183 6.3441 6.4600 1.5465 8.4881 0.6045 4.3536 1.8065 2.4050 0.0033 17.7004 0.1803 1.1393 6.7289 9.8619 0.5307 0.7164 0.4632 2.5022 3.5461 6.2155 0.2074 1.6059 5.9459 10.9575 21.0572 26.1450 66.7882 23.8419 25.0246 0.0147 12.8419 21.1011 6.2229 1.1126 698.9482 5.7953 6.0323 203.6873 119.7712 200.8774 113.5777 8.2915 55.8764 40.6235 32.8465 23.8591 4.6628 0.6093 18.5197 0.4776 22.5870 11.2430 331.3179 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