Gaussian 09 GINC-KIMIK2070 CBGUSER 000126856 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.04916419999995 0 1 AuxInfo=1/0/N:10,11,8,9,7,6,2,5,4,3,1/E:(1,2)(3,4)/CRV:10.1,11.4/rA:27P4FO1NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11986.inp" -scrdir="/scratch/" chk=000126856.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 000126856 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 31 19 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 6 8 9 7 10 11 7 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.5774 1.5063 1.6595 1.7937 1.462 1.462 1.4559 1.4649 1.4646 1.5208 1.0944 1.0952 1.0962 1.0977 1.0955 1.0949 1.0934 1.0953 1.0947 1.0949 1.0962 1.0971 1.0943 1.0958 1.0957 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 8 7 7 10 1 1 1 7 7 12 5 5 5 6 6 14 4 4 4 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 6 4 6 6 8 9 9 10 11 11 7 12 13 12 13 13 6 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 107.7421 104.2768 109.2722 117.0309 110.808 107.3546 118.4977 117.9134 109.7339 110.6938 110.7053 110.1927 112.0033 104.2531 110.1255 111.392 111.3487 107.4018 110.6489 109.4379 111.6993 108.7605 109.5536 106.6193 111.4757 110.9912 110.8583 108.8286 106.4109 108.1055 111.5652 110.1598 111.0938 106.7774 109.0327 108.0555 112.4837 110.296 111.911 107.5816 109.3965 104.8061 110.5476 110.6184 112.151 106.5391 108.3675 108.4194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 6 6 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 1 1 1 8 8 8 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 1 1 1 12 12 12 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 9 8 9 8 9 7 12 13 7 12 13 7 12 13 16 17 18 16 17 18 19 20 21 19 20 21 6 14 15 6 14 15 22 23 24 22 23 24 25 26 27 25 26 27 5 14 15 5 14 15 5 14 15 175.8713 -47.8753 -65.2579 70.9954 60.0006 -163.7461 -52.52 68.0469 -177.0096 -171.0895 -50.5225 64.4209 59.9982 -179.4349 -64.4914 -169.7894 68.7159 -51.443 50.6879 -70.8069 169.0343 167.2064 48.7991 -70.9034 -53.0047 -171.412 68.8855 -58.905 -178.7368 63.4325 178.5991 58.7672 -59.0634 -51.2934 -171.4006 72.3402 71.5008 -48.6064 -164.8656 -58.8525 -176.6173 62.207 178.36 60.5951 -60.5805 -179.6684 -59.4308 56.7486 64.0047 -175.7578 -59.5784 -55.8616 64.376 -179.4446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 162 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 27 27 27 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= 5253 NPrTT= 25478 LenC2= 4940 LenP2D= 16228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.58D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00260 0.00287 0.00442 0.00829 0.00842 0.00926 0.01154 0.01484 0.02521 0.03892 0.04683 0.05049 0.05708 0.05849 0.07047 0.07076 0.07085 0.07203 0.07494 0.07522 0.07573 0.07643 0.08724 0.09266 0.09808 0.12364 0.12718 0.14058 0.15648 0.15946 0.15973 0.15987 0.16000 0.16003 0.16007 0.16019 0.16072 0.16090 0.16214 0.16441 0.17839 0.19076 0.19239 0.20509 0.21333 0.22303 0.24355 0.25312 0.26454 0.30694 0.32874 0.33966 0.34051 0.34113 0.34139 0.34148 0.34160 0.34178 0.34193 0.34211 0.34241 0.34253 0.34321 0.34347 0.34417 0.34446 0.35988 0.36334 0.36580 0.36860 0.37445 0.38851 0.40576 0.67550 RFO step: Lambda=-2.10032937D-08. 1 2 0.00080677 0.00000060 0.00000085 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.32531 3.00649 3.29890 3.52720 2.79362 2.79749 2.80148 2.79537 2.79577 2.91491 2.08668 2.08689 2.08892 2.11292 2.08952 2.09889 2.08614 2.08995 2.08192 2.09702 2.11550 2.08635 2.08534 2.08732 2.08722 2.11470 1.91652 1.70664 1.76941 2.10265 2.03637 1.87468 2.08120 2.06317 2.00480 1.97492 1.94872 1.94814 1.98580 1.82059 1.89089 1.95891 1.92260 1.87927 1.93553 1.88176 1.96453 1.90813 1.90764 1.86412 1.89396 1.96799 1.93869 1.89016 1.87682 1.89350 1.89587 1.91675 1.96298 1.88731 1.89814 1.90126 1.97212 1.90781 1.93037 1.88738 1.88781 1.87541 1.91576 1.91111 1.97985 1.88426 1.88643 1.88385 2.77283 -0.92879 -1.44201 1.13956 0.94773 -2.75389 -0.86705 1.27323 -3.01157 -2.94760 -0.80732 1.19107 0.91317 3.05345 -1.23135 -2.70639 1.48292 -0.64678 0.97731 -1.11657 3.03692 2.61532 0.55453 -1.56586 -1.06246 -3.12326 1.03953 -1.19946 2.99528 0.94381 2.86825 0.77980 -1.27167 -1.06506 3.11558 1.05410 1.15072 -0.95183 -3.01331 -0.98816 -3.05373 1.12397 3.06509 0.99953 -1.10597 -2.92929 -0.85669 1.17804 1.29156 -2.91902 -0.88429 -0.80224 1.27036 -2.97810 0.00001 0.00000 0.00004 0.00002 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00016 0.00016 0.00005 -0.00007 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00016 0.00004 0.00009 -0.00003 0.00009 -0.00002 0.00020 -0.00021 0.00009 0.00000 0.00008 0.00001 -0.00004 -0.00005 0.00006 -0.00003 0.00013 -0.00007 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00001 -0.00001 0.00005 0.00003 -0.00006 -0.00003 0.00002 0.00008 0.00003 -0.00002 -0.00004 0.00000 -0.00006 0.00000 0.00001 0.00004 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00103 -0.00086 -0.00122 -0.00105 -0.00114 -0.00097 0.00081 0.00071 0.00063 0.00090 0.00080 0.00072 0.00088 0.00079 0.00070 -0.00052 -0.00047 -0.00055 -0.00058 -0.00054 -0.00062 -0.00076 -0.00079 -0.00072 -0.00055 -0.00058 -0.00051 -0.00067 -0.00073 -0.00071 -0.00075 -0.00080 -0.00079 -0.00011 -0.00011 -0.00008 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00008 -0.00007 -0.00005 -0.00071 -0.00068 -0.00068 -0.00059 -0.00056 -0.00056 -0.00056 -0.00053 -0.00054 0.00006 -0.00008 0.00007 0.00005 -0.00005 -0.00007 -0.00004 -0.00003 -0.00002 0.00005 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00003 0.00005 -0.00006 -0.00018 -0.00002 0.00000 -0.00001 0.00005 0.00007 -0.00003 -0.00001 -0.00002 0.00005 -0.00002 0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00005 -0.00001 0.00002 0.00010 -0.00002 -0.00003 -0.00005 -0.00003 -0.00001 -0.00002 0.00007 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00050 0.00013 0.00047 0.00009 0.00051 0.00014 0.00034 0.00037 0.00041 0.00032 0.00036 0.00039 0.00029 0.00032 0.00035 -0.00071 -0.00075 -0.00077 -0.00034 -0.00039 -0.00041 0.00045 0.00049 0.00045 0.00004 0.00007 0.00004 0.00000 0.00002 0.00004 -0.00013 -0.00011 -0.00008 0.00007 0.00008 0.00010 0.00018 0.00019 0.00021 0.00018 0.00019 0.00019 0.00010 0.00011 0.00011 0.00004 0.00002 0.00003 0.00005 0.00002 0.00004 -0.00003 -0.00005 -0.00004 -0.00005 0.00008 0.00023 0.00010 -0.00012 -0.00008 -0.00004 -0.00005 -0.00003 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00018 0.00001 0.00011 0.00000 0.00014 -0.00008 0.00002 -0.00023 0.00009 -0.00001 0.00012 0.00008 -0.00008 -0.00007 0.00004 0.00002 0.00011 -0.00003 -0.00001 -0.00001 -0.00002 0.00004 0.00002 -0.00002 0.00001 0.00015 0.00001 -0.00008 -0.00008 -0.00001 0.00007 0.00001 0.00005 -0.00005 -0.00002 -0.00006 0.00002 0.00002 0.00006 -0.00002 0.00000 -0.00008 0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00003 -0.00053 -0.00074 -0.00075 -0.00096 -0.00063 -0.00083 0.00115 0.00108 0.00103 0.00122 0.00116 0.00111 0.00117 0.00110 0.00106 -0.00123 -0.00122 -0.00132 -0.00093 -0.00092 -0.00102 -0.00031 -0.00030 -0.00026 -0.00052 -0.00051 -0.00047 -0.00067 -0.00071 -0.00067 -0.00087 -0.00091 -0.00087 -0.00004 -0.00003 0.00002 0.00019 0.00020 0.00025 0.00017 0.00019 0.00021 0.00002 0.00004 0.00005 -0.00067 -0.00066 -0.00065 -0.00054 -0.00053 -0.00052 -0.00059 -0.00059 -0.00058 3.32525 3.00657 3.29913 3.52730 2.79350 2.79741 2.80144 2.79531 2.79574 2.91493 2.08668 2.08686 2.08891 2.11290 2.08953 2.09892 2.08614 2.08996 2.08192 2.09703 2.11548 2.08634 2.08535 2.08731 2.08722 2.11469 1.91634 1.70665 1.76951 2.10265 2.03651 1.87460 2.08122 2.06295 2.00488 1.97491 1.94884 1.94822 1.98572 1.82053 1.89093 1.95893 1.92271 1.87925 1.93552 1.88175 1.96451 1.90817 1.90766 1.86409 1.89397 1.96814 1.93869 1.89008 1.87674 1.89349 1.89594 1.91676 1.96302 1.88726 1.89811 1.90120 1.97214 1.90783 1.93043 1.88736 1.88781 1.87533 1.91578 1.91111 1.97987 1.88423 1.88643 1.88383 2.77230 -0.92953 -1.44276 1.13860 0.94710 -2.75472 -0.86591 1.27432 -3.01054 -2.94638 -0.80616 1.19218 0.91434 3.05456 -1.23029 -2.70762 1.48170 -0.64810 0.97637 -1.11749 3.03590 2.61502 0.55423 -1.56612 -1.06298 -3.12377 1.03906 -1.20013 2.99457 0.94315 2.86738 0.77889 -1.27254 -1.06510 3.11555 1.05412 1.15091 -0.95163 -3.01306 -0.98799 -3.05353 1.12417 3.06511 0.99957 -1.10591 -2.92995 -0.85735 1.17739 1.29102 -2.91956 -0.88482 -0.80283 1.26977 -2.97867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.003288 0.000807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.869847e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 6 8 9 7 10 11 7 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.7597 1.591 1.7457 1.8665 1.4783 1.4804 1.4825 1.4792 1.4795 1.5425 1.1042 1.1043 1.1054 1.1181 1.1057 1.1107 1.1039 1.106 1.1017 1.1097 1.1195 1.104 1.1035 1.1046 1.1045 1.1191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 8 7 7 10 1 1 1 7 7 12 5 5 5 6 6 14 4 4 4 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 6 4 6 6 8 9 9 10 11 11 7 12 13 12 13 13 6 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 109.8083 97.7835 101.3797 120.473 116.6754 107.4113 119.2439 118.2111 114.8664 113.1546 111.6533 111.6203 113.7778 104.3124 108.3402 112.2375 110.1569 107.6745 110.8976 107.8172 112.5592 109.3279 109.2998 106.8059 108.5161 112.7576 111.0786 108.2984 107.5338 108.4894 108.6253 109.8215 112.4704 108.135 108.7552 108.9343 112.9944 109.3096 110.602 108.1389 108.1633 107.453 109.7647 109.4983 113.4369 107.9602 108.0844 107.9369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 3 3 6 6 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 1 1 1 8 8 8 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 1 1 1 12 12 12 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 8 9 8 9 8 9 7 12 13 7 12 13 7 12 13 16 17 18 16 17 18 19 20 21 19 20 21 6 14 15 6 14 15 22 23 24 22 23 24 25 26 27 25 26 27 5 14 15 5 14 15 5 14 158.8716 -53.2157 -82.621 65.2917 54.301 -157.7863 -49.6784 72.9509 -172.5502 -168.8852 -46.2558 68.2431 52.3207 174.9501 -70.551 -155.065 84.9648 -37.0576 55.9955 -63.9748 174.0028 149.847 31.7721 -89.7173 -60.8747 -178.9497 59.5609 -68.7238 171.617 54.0765 164.3387 44.6795 -72.8611 -61.0237 178.5094 60.3954 65.9312 -54.5357 -172.6497 -56.6175 -174.9656 64.3985 175.6168 57.2688 -63.3671 -167.8358 -49.0847 67.4967 74.0011 -167.2478 -50.6663 -45.9649 72.7862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.04916419999995 AuxInfo=1/0/N:10,11,8,9,7,6,2,5,4,3,1/E:(1,2)(3,4)/CRV:10.1,11.4/rA:27P4FO1NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.577394 0.000000 1.506264 2.490999 0.000000 1.659454 2.555975 2.700849 0.000000 4.059187 4.524113 5.163651 4.561890 0.000000 1.793720 2.751969 2.721366 2.783337 2.448285 0.000000 2.752163 3.157295 4.036755 3.230249 1.455890 1.520818 0.000000 2.684456 3.930173 3.355457 1.461990 4.860080 3.278141 3.805332 0.000000 2.676367 2.970732 3.392911 1.462043 5.879548 4.139503 4.485769 2.391327 0.000000 4.526591 4.853289 5.357188 5.447707 1.464874 2.861481 2.402655 5.860109 6.756577 0.000000 5.153287 5.360933 6.412581 5.403061 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1.4317 -27.3161 24.2119 -0.1093 -19.0460 26.5794 -16.1876 -2.4772 7.1693 -4.2443 11.2056 -2278.9147 -630.7736 -358.8236 48.9572 -36.9911 34.0117 18.0397 -10.3487 6.2264 -522.8503 -474.6122 -174.2371 3.9391 -15.2481 16.6562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.04916419999995 AuxInfo=1/0/N:10,11,8,9,7,6,2,5,4,3,1/E:(1,2)(3,4)/CRV:10.1,11.4/rA:27P4FO1NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.759676 0.000000 1.590966 2.743182 0.000000 1.745705 2.641212 2.897522 0.000000 4.175508 4.585007 5.433267 4.591463 0.000000 1.866516 2.806502 2.946411 2.912281 2.491668 0.000000 2.860918 3.139733 4.267187 3.310241 1.482480 1.542503 0.000000 2.784675 4.027728 3.716670 1.478320 4.665243 3.363621 3.732086 0.000000 2.771692 3.036531 3.558690 1.480369 5.909653 4.266108 4.554030 2.493478 0.000000 4.847523 5.114959 5.862720 5.665877 1.479244 3.055955 2.471944 5.884336 6.976841 0.000000 5.260457 5.444973 6.665832 5.310663 1.479458 3.798999 2.450535 5.296211 6.482725 2.447380 0.000000 2.392114 3.036778 3.034162 3.815172 2.894575 1.104224 2.210841 4.388656 5.057412 2.898499 4.302004 0.000000 2.449616 3.771015 3.254182 3.193490 2.647335 1.104333 2.184685 3.157996 4.650180 3.286050 3.964128 1.783066 0.000000 2.958427 3.287059 4.497621 2.775802 2.102980 2.174839 1.105409 3.055326 3.946347 3.400126 2.557589 3.102245 2.600359 0.000000 3.122743 2.754695 4.508201 3.720777 2.172494 2.183926 1.118108 4.468410 4.725574 2.735617 2.856330 2.493912 3.098893 1.785163 0.000000 3.675678 4.624522 4.737422 2.108620 5.000247 4.151908 4.154469 1.105728 2.709299 6.353896 5.330464 5.229042 3.996223 3.249393 4.845049 0.000000 3.273736 4.678966 3.750517 2.165497 5.585639 4.062576 4.694319 1.110687 2.837096 6.722796 6.306985 4.984741 3.709908 4.119915 5.442647 1.796507 0.000000 2.884427 4.265137 3.867747 2.139621 3.862535 2.818610 3.189341 1.103937 3.443278 5.066231 4.577396 3.859693 2.353357 2.649604 4.118153 1.782358 1.797215 0.000000 3.649973 3.754352 4.616077 2.111968 6.131926 4.880888 4.859883 2.749025 1.105953 7.328720 6.459832 5.768439 5.235745 4.054118 5.027515 2.498077 3.212966 3.720932 0.000000 2.812072 2.465560 3.525127 2.123985 6.122817 4.413537 4.674285 3.432420 1.101705 7.045164 6.721845 5.033302 5.015656 4.223948 4.591980 3.708840 3.831196 4.253130 1.787562 0.000000 3.294524 3.816264 3.628549 2.163020 6.752648 4.920523 5.436729 2.799697 1.109694 7.793616 7.411017 5.664454 5.156781 4.871713 5.690814 3.095937 2.692323 3.830233 1.801041 1.799603 0.000000 5.137595 5.021654 6.179351 6.028194 2.176044 3.537542 2.793990 6.471438 7.207783 1.119473 2.803098 3.242718 4.045242 3.745922 2.588541 6.906741 7.365516 5.779208 7.545499 7.115579 8.095754 0.000000 5.852304 6.205563 6.833545 6.577779 2.118293 4.014885 3.416816 6.625786 7.925682 1.104047 2.650242 3.884142 4.034776 4.210033 3.758635 7.033635 7.441102 5.717390 8.222056 8.062564 8.727829 1.800471 0.000000 4.510206 4.963429 5.267773 5.582950 2.134170 2.724616 2.745656 5.825744 6.929381 1.103513 3.405514 2.270933 2.870308 3.769841 3.076756 6.465770 6.534424 4.999442 7.433101 6.986096 7.639946 1.800318 1.779739 0.000000 5.213999 5.490759 6.689113 4.902678 2.124632 4.003820 2.676354 4.722725 5.997940 3.401866 1.104562 4.736172 4.078820 2.304916 3.217414 4.566798 5.750207 4.084885 5.829759 6.362485 6.909826 3.818652 3.649366 4.236002 0.000000 6.182720 6.476551 7.508443 6.268108 2.121220 4.586157 3.402548 6.099815 7.493273 2.674694 1.104508 4.994615 4.576009 3.575235 3.857356 6.124807 7.051662 5.274880 7.465037 7.782344 8.381282 3.141420 2.398634 3.654671 1.786724 0.000000 5.599210 5.425322 7.047873 5.699280 2.181298 4.279678 2.799773 5.920230 6.722414 2.788953 1.119053 4.668265 4.684889 2.951818 2.756948 5.913248 6.982179 5.340503 6.657317 6.804590 7.730963 2.682844 3.077681 3.823480 1.799924 1.798198 0.000000 1.4085482 0.4988099 0.4416568 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= 148 148 148 148 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 25478 LenC2= 4915 LenP2D= 16078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.79D-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= 27 MxSgA2= 27. 1 Closed 1 0 1 -862.820348062481 -862.619828247859 0.200519814622 -863.031848994687 -0.412020746828 -863.209511185446 -0.177662190759 -863.257160377804 -0.047649192358 -863.258263229097 -0.001102851293 -863.258919320315 -0.000656091217 -863.258945163831 -0.000025843516 -863.258952747205 -0.000007583375 -863.258887161105 0.000065586100 -863.258886093671 0.000001067434 -863.258887624923 -0.000001531251 -863.258887656050 -0.000000031127 -863.258887680724 -0.000000024674 -863.258887681424 -0.000000000700 -863.258887681477 -0.000000000053 -863.258887681496 -0.000000000019 -863.258887681 17 8.609854480230e+02 -3.682987762657e+03 1.133670594293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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. -9.13137144e-01 1.55571732e+00 -2.01640923e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 15 9 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028461646 0.027803460 0.070332033 -0.008359014 -0.017306211 -0.100895581 0.051061610 -0.063146407 0.047594901 0.015729999 0.051212249 -0.013690296 -0.007996487 0.001910662 0.006225232 -0.016174194 0.000431994 -0.007972586 0.003726099 0.006064911 0.009785595 -0.010717431 -0.000229222 0.009970435 0.004916083 -0.004901919 -0.015559385 -0.010724407 -0.001173794 0.011876371 -0.002150522 0.008611815 0.006080751 -0.002154426 -0.005243098 0.001474421 0.001027703 0.001602794 0.003861676 0.000816798 0.007192747 -0.000519609 -0.000030712 -0.006353639 -0.014387205 0.001554868 0.003462491 -0.004914073 0.007657969 -0.001585704 0.007770101 -0.006258406 -0.000136047 0.004330828 -0.002015219 0.005625772 0.001982632 0.000355131 -0.002888766 -0.005356274 0.010290226 -0.002030336 0.003494365 0.001323136 -0.008657949 -0.011662993 -0.005058879 0.002906311 -0.000254409 0.004896828 -0.003231664 0.002711145 0.004157410 0.004797236 -0.000696710 -0.005005153 -0.001242375 0.002484390 -0.002407361 -0.003495309 -0.014065755 0.100895581 0.019814096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -863.299671401943 -863.299701747389 -0.000030345446 -863.299700329312 0.000001418078 -863.299702021048 -0.000001691737 -863.299702076556 -0.000000055508 -863.299702086090 -0.000000009534 -863.299702086845 -0.000000000756 -863.299702086889 -0.000000000043 -863.299702086898 -0.000000000010 -863.299702087 9 8.596676584998e+02 -3.628564614542e+03 1.107537608264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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 -76.487558 -24.248722 -18.738044 -14.026033 -14.002404 -9.942076 -9.938150 -9.932590 -9.930492 -9.919247 -9.918531 -6.458845 -4.676768 -4.674640 -4.672967 -1.054740 -0.886716 -0.847828 -0.844331 -0.719066 -0.662736 -0.645434 -0.631636 -0.600181 -0.535207 -0.515461 -0.461050 -0.447524 -0.433435 -0.429197 -0.417421 -0.412929 -0.394580 -0.385785 -0.365934 -0.362403 -0.361397 -0.353709 -0.347076 -0.343444 -0.333769 -0.330607 -0.320696 -0.316759 -0.307799 -0.249466 -0.233841 -0.201564 -0.173301 -0.036442 -0.011066 0.050440 0.052867 0.069213 0.074218 0.090304 0.099266 0.100787 0.107183 0.114125 0.123861 0.128816 0.137191 0.142698 0.155510 0.164099 0.168958 0.176773 0.178622 0.182637 0.187219 0.198739 0.202433 0.213953 0.227517 0.239081 0.246451 0.255686 0.257672 0.284025 0.295856 0.310232 0.324442 0.333039 0.340832 0.343744 0.347402 0.367681 0.377359 0.402790 0.412981 0.421286 0.449907 0.467974 0.512566 0.547330 0.573999 0.616312 0.638690 0.662569 0.698583 0.726444 0.739932 0.763892 0.803825 0.809916 0.817837 0.859129 0.875735 0.906096 0.915164 0.930342 0.943414 0.975797 0.995452 1.002896 1.017173 1.028352 1.048325 1.051595 1.069240 1.077810 1.107429 1.116257 1.124138 1.145456 1.195301 1.208369 1.247965 1.270045 1.319781 1.338272 1.472173 1.503157 1.825288 4.657988 4.719055 4.740346 6.273889 22.490351 22.505589 22.556596 22.573555 22.585724 22.627540 31.458583 31.512455 41.499064 52.934009 166.638663 106.132817 37.170329 29.118874 22.048948 22.050278 15.958519 15.958653 15.954280 15.958447 15.957772 15.957675 15.606290 14.672522 14.671128 14.674282 3.732466 2.608472 1.776851 2.052193 1.527601 1.455798 1.415939 1.767040 1.520061 1.518979 1.874123 1.411796 1.282014 1.339506 1.285583 1.173231 1.254484 1.086115 1.866101 1.509090 1.624744 1.480515 1.278274 1.260182 1.368248 1.321038 1.509708 1.675854 2.490843 2.581801 2.214082 2.159897 1.848549 1.671839 3.248438 2.465835 1.550398 2.054198 1.198442 1.348041 1.491742 1.302270 1.332302 1.257673 1.254891 1.107380 1.297840 1.304019 1.125882 1.235542 1.173256 1.156731 1.126314 1.086864 1.318939 1.436507 1.439063 1.381111 1.704363 1.197654 1.535479 1.254646 1.607645 1.472837 1.405701 1.283928 1.225090 1.385355 2.163215 1.717897 2.095966 2.499316 2.309231 2.149154 2.286986 1.896606 2.159374 2.294388 2.462068 2.512885 2.392594 2.303926 2.335967 2.409669 2.430458 2.443670 2.554953 2.523246 2.634101 2.675457 2.550244 2.735360 3.028398 3.018168 3.061722 3.188098 3.095930 3.032021 2.821692 3.035262 2.639437 2.739901 2.786179 2.648797 2.836149 2.658432 2.651251 2.704910 2.606515 2.600688 2.679297 2.660536 2.629928 2.767945 2.769763 3.780021 2.976425 3.918387 5.110082 6.004746 11.462146 11.509605 11.514601 25.449475 57.393507 57.389658 57.397973 57.400216 57.397335 57.385338 80.073993 80.072198 105.848847 135.447483 431.465634 8.596676584998D+02 PT1772.200S Fri Jul 7 07:48:37 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 24 25 26 27 P F O N N C C C C C C H H H H H H H H H H H H H H H H 1.363269 -0.375757 -0.621001 -0.497736 -0.040909 -0.859507 -0.320403 -0.605692 -0.589222 -0.655574 -0.637742 0.309186 0.294501 0.255830 0.198994 0.235164 0.249544 0.240565 0.228686 0.253214 0.241570 0.201177 0.227900 0.244889 0.229924 0.232777 0.196351 0.00000 -9.94208 -9.93815 -9.93259 -9.93049 -9.91925 -9.91853 -6.45885 -4.67677 -4.67464 -4.67297 -1.05474 -0.88672 -0.84783 -0.84433 -0.71907 -0.66274 -0.64543 -0.63164 -0.60018 -0.53521 -0.51546 -0.46105 -0.44752 -0.43344 -0.42920 -0.41742 -0.41293 -0.39458 -0.38578 -0.36593 -0.36240 -0.36140 -0.35371 -0.34708 -0.34344 -0.33377 -0.33061 -0.32070 -0.31676 -0.30780 -0.24947 -0.23384 -0.20156 -0.17330 -0.03644 -0.01107 0.05044 0.05287 0.06921 0.07422 0.09030 0.09927 0.10079 0.10718 0.11413 0.12386 0.12882 0.13719 0.14270 0.15551 0.16410 0.16896 0.17677 0.17862 0.18264 0.18722 0.19874 0.20243 0.21395 0.22752 0.23908 0.24645 0.25569 0.25767 0.28403 0.29586 0.31023 0.32444 0.33304 0.34083 0.34374 0.34740 0.36768 0.37736 0.40279 0.41298 0.42129 0.44991 0.46797 0.51257 0.54733 0.57400 0.61631 0.63869 0.66257 0.69858 0.72644 0.73993 0.76389 0.80382 0.80992 0.81784 0.85913 0.87574 0.90610 0.91516 0.93034 0.94341 0.97580 0.99545 1.00290 1.01717 1.02835 1.04833 1.05159 1.06924 1.07781 1.10743 1.11626 1.12414 1.14546 1.19530 1.20837 1.24796 1.27004 1.31978 1.33827 1.47217 1.50316 1.82529 4.65799 4.71906 4.74035 6.27389 22.49035 22.50559 22.55660 22.57355 22.58572 22.62754 31.45858 31.51246 41.49906 52.93401 166.63866 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 -76.48756 -24.24872 -18.73804 -14.02603 -14.00240 -9.94208 -9.93815 -9.93259 -9.93049 -9.91925 -9.91853 -6.45885 -4.67677 -4.67464 -4.67297 -1.05474 -0.88672 -0.84783 -0.84433 -0.71907 -0.66274 -0.64543 -0.63164 -0.60018 -0.53521 -0.51546 -0.46105 -0.44752 -0.43344 -0.42920 -0.41742 -0.41293 -0.39458 -0.38578 -0.36593 -0.36240 -0.36140 -0.35371 -0.34708 -0.34344 -0.33377 -0.33061 -0.32070 -0.31676 -0.30780 -0.24947 -0.23384 -0.20156 -0.17330 -0.03644 -0.01107 0.05044 0.05287 0.06921 0.07422 0.09030 0.09927 0.10079 0.10718 0.11413 0.12386 0.12882 0.13719 0.14270 0.15551 0.16410 0.16896 0.17677 0.17862 0.18264 0.18722 0.19874 0.20243 0.21395 0.22752 0.23908 0.24645 0.25569 0.25767 0.28403 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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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74228 1.22726 0.95471 1.02636 1.04124 0.29238 1.83332 1.83024 1.82581 0.16408 0.16548 0.16616 0.61148 0.56493 0.50547 0.29254 0.20537 0.25462 1.13104 0.86139 1.01516 0.95922 1.37623 1.37341 1.14512 0.54195 0.53854 0.46906 1.13273 0.85904 0.96743 1.00564 1.14053 1.07678 1.09006 0.44772 0.40980 0.45811 1.15929 0.83116 0.80712 0.79653 1.08097 0.93228 1.03201 0.33458 0.23087 0.28906 1.15941 0.83093 0.83391 0.72742 0.89297 0.92096 1.19010 0.07023 0.06298 0.39621 1.17424 0.81416 0.71075 0.80231 0.83118 0.94076 0.92574 0.15142 0.23766 0.23248 1.17434 0.81423 0.72978 0.62775 0.80267 0.93165 0.89179 0.02351 0.14588 0.14657 1.17429 0.81441 0.73325 0.69151 0.95032 0.87150 0.85143 0.21018 0.15498 0.13409 1.17429 0.81441 0.73506 0.68196 0.82386 0.95167 0.89799 0.10559 0.20577 0.16795 1.17429 0.81435 0.73353 0.69330 0.89850 0.84129 0.93670 0.17939 0.12855 0.21734 1.17430 0.81433 0.73442 0.68415 0.91300 0.85250 0.90632 0.20288 0.13893 0.19347 0.50482 0.19358 0.50165 0.21615 0.51400 0.24375 0.50820 0.27469 0.51018 0.25418 0.50987 0.25256 0.51331 0.24872 0.51045 0.26210 0.50897 0.23287 0.51036 0.26075 0.50792 0.29773 0.51281 0.26165 0.51556 0.25180 0.51365 0.26167 0.51284 0.26118 0.50877 0.29666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P F O N N C C C C C C H H H H H H H H H H H H H H H H 1.296266 -0.411114 -0.587841 -0.493858 -0.085115 -0.820696 -0.288184 -0.585962 -0.558544 -0.617235 -0.614296 0.301603 0.282196 0.242243 0.217105 0.235643 0.237571 0.237965 0.227449 0.258163 0.228889 0.194352 0.225538 0.232638 0.224674 0.225980 0.194567 0.00000 -1.13390537e+00 1.67568273e+00 9.41430634e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8821 4.2592 0.2393 5.1482 -73.7464 -79.4320 -79.6849 13.8977 -0.4105 0.8415 3.8747 -1.8109 -2.0638 13.8977 -0.4105 0.8415 -46.5014 36.8746 -4.6735 -27.7718 35.9832 -17.8714 -9.0700 12.7456 -6.2016 9.6419 -2365.8318 -735.6670 -359.5319 81.5511 -50.9125 64.8574 18.8467 1.3157 8.3218 -567.8120 -484.5632 -192.7807 16.8392 -19.3240 27.4302 0 -863.2997021 5.627E-9 1.697E-5 2.8807414,-1.3463306,-1.5344107,10.3326343,-0.3052246,0.6256083 C01 [X(C6H16F1N2O1P1)] -1.1339054 1.6756827 0.0941431 @ 0.000008035 -0.000035585 0.000019113 0.000011885 -0.000004635 -0.000009547 -0.000002999 -0.000004672 -0.000010859 0.000040262 0.000079396 0.000013699 -0.000010007 -0.000008238 -0.000026038 -0.000036424 0.000010539 0.000026340 -0.000001149 -0.000005980 -0.000000942 0.000006058 -0.000046350 -0.000046961 -0.000051246 -0.000017007 0.000023501 0.000021849 0.000014838 -0.000011166 0.000011498 -0.000007002 0.000005051 0.000009499 -0.000001770 0.000008880 0.000004223 0.000004414 -0.000007064 -0.000005780 -0.000000761 -0.000003267 -0.000000001 -0.000000358 0.000000041 0.000000273 0.000008026 0.000008320 -0.000005484 0.000007737 0.000013906 -0.000006118 0.000008166 0.000001177 0.000006096 0.000004359 -0.000003431 0.000003692 0.000003264 0.000004306 0.000006550 0.000004661 0.000001119 0.000000232 -0.000002233 0.000001519 0.000000065 -0.000005685 -0.000003466 -0.000006519 -0.000004090 0.000005035 -0.000003333 -0.000000833 -0.000004339 -0.000000560 0.000000881 -0.000005294 -0.000000596 -0.000001084 0.000000366 166.04916419999995 AuxInfo=1/0/N:10,11,8,9,7,6,2,5,4,3,1/E:(1,2)(3,4)/CRV:10.1,11.4/rA:27P4FO1NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000126856 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C6H16FN2OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.04916419999995 0 1 AuxInfo=1/0/N:10,11,8,9,7,6,2,5,4,3,1/E:(1,2)(3,4)/CRV:10.1,11.4/rA:27P4FO1NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12772.inp" -scrdir="/scratch/" chk=000126856-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 000126856 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 31 19 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000033 0.067769 0.024963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.395070e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 798.0596267274 150 340 150 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.04916419999995 AuxInfo=1/0/N:10,11,8,9,7,6,2,5,4,3,1/E:(1,2)(3,4)/CRV:10.1,11.4/rA:27P4FO1NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.759676 0.000000 1.590966 2.743182 0.000000 1.745706 2.641212 2.897523 0.000000 4.175508 4.585007 5.433267 4.591463 0.000000 1.866515 2.806502 2.946410 2.912281 2.491668 0.000000 2.860917 3.139733 4.267187 3.310241 1.482479 1.542503 0.000000 2.784676 4.027728 3.716670 1.478320 4.665243 3.363621 3.732086 0.000000 2.771692 3.036530 3.558690 1.480368 5.909653 4.266107 4.554030 2.493478 0.000000 4.847523 5.114959 5.862720 5.665877 1.479245 3.055955 2.471944 5.884336 6.976841 0.000000 5.260457 5.444972 6.665832 5.310662 1.479458 3.798999 2.450535 5.296210 6.482724 2.447381 0.000000 2.392114 3.036778 3.034162 3.815172 2.894575 1.104225 2.210840 4.388656 5.057412 2.898499 4.302004 0.000000 2.449615 3.771015 3.254182 3.193490 2.647336 1.104333 2.184685 3.157996 4.650180 3.286050 3.964128 1.783066 0.000000 2.958427 3.287059 4.497621 2.775801 2.102980 2.174840 1.105410 3.055326 3.946347 3.400127 2.557589 3.102245 2.600360 0.000000 3.122743 2.754695 4.508201 3.720777 2.172493 2.183927 1.118108 4.468410 4.725574 2.735618 2.856330 2.493912 3.098893 1.785163 0.000000 3.675677 4.624522 4.737422 2.108619 5.000247 4.151908 4.154469 1.105728 2.709299 6.353896 5.330464 5.229042 3.996223 3.249392 4.845049 0.000000 3.273737 4.678967 3.750517 2.165497 5.585640 4.062576 4.694320 1.110687 2.837096 6.722797 6.306986 4.984742 3.709909 4.119915 5.442648 1.796506 0.000000 2.884427 4.265137 3.867747 2.139621 3.862535 2.818610 3.189340 1.103937 3.443278 5.066230 4.577395 3.859693 2.353358 2.649604 4.118153 1.782358 1.797216 0.000000 3.649974 3.754352 4.616077 2.111967 6.131925 4.880888 4.859883 2.749025 1.105954 7.328720 6.459831 5.768439 5.235746 4.054117 5.027514 2.498077 3.212966 3.720932 0.000000 2.812072 2.465560 3.525128 2.123985 6.122816 4.413537 4.674285 3.432420 1.101705 7.045164 6.721845 5.033302 5.015656 4.223947 4.591979 3.708840 3.831196 4.253129 1.787562 0.000000 3.294525 3.816264 3.628549 2.163020 6.752647 4.920522 5.436728 2.799697 1.109694 7.793616 7.411016 5.664454 5.156781 4.871713 5.690814 3.095937 2.692323 3.830233 1.801041 1.799603 0.000000 5.137595 5.021654 6.179351 6.028194 2.176043 3.537542 2.793990 6.471438 7.207783 1.119473 2.803098 3.242718 4.045242 3.745923 2.588542 6.906741 7.365517 5.779208 7.545499 7.115579 8.095754 0.000000 5.852304 6.205563 6.833546 6.577780 2.118293 4.014885 3.416816 6.625786 7.925682 1.104047 2.650243 3.884143 4.034776 4.210034 3.758635 7.033635 7.441103 5.717390 8.222056 8.062564 8.727829 1.800471 0.000000 4.510205 4.963429 5.267773 5.582950 2.134169 2.724616 2.745655 5.825744 6.929381 1.103512 3.405513 2.270933 2.870307 3.769841 3.076756 6.465770 6.534424 4.999442 7.433101 6.986095 7.639945 1.800318 1.779739 0.000000 5.213999 5.490759 6.689113 4.902678 2.124631 4.003820 2.676355 4.722725 5.997940 3.401866 1.104561 4.736172 4.078820 2.304916 3.217414 4.566798 5.750208 4.084885 5.829759 6.362485 6.909826 3.818651 3.649366 4.236001 0.000000 6.182720 6.476552 7.508443 6.268108 2.121220 4.586158 3.402549 6.099815 7.493273 2.674694 1.104508 4.994615 4.576009 3.575236 3.857356 6.124807 7.051663 5.274880 7.465037 7.782344 8.381282 3.141420 2.398634 3.654670 1.786724 0.000000 5.599210 5.425322 7.047873 5.699279 2.181297 4.279678 2.799773 5.920230 6.722414 2.788953 1.119052 4.668265 4.684889 2.951818 2.756948 5.913248 6.982179 5.340502 6.657316 6.804590 7.730962 2.682845 3.077681 3.823480 1.799923 1.798198 0.000000 C6H16FN2OP C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.04916419999995 AuxInfo=1/0/N:10,11,8,9,7,6,2,5,4,3,1/E:(1,2)(3,4)/CRV:10.1,11.4/rA:27P4FO1NNCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4085480 0.4988099 0.4416568 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= 5253 NPrTT= 25478 LenC2= 4915 LenP2D= 16078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.79D-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= 27 MxSgA2= 27. 1 Closed 1 0 1 -862.861927705160 -862.946514820509 -0.084587115349 -862.767756638978 0.178758181531 -862.737690319929 0.030066319049 -863.290024907230 -0.552334587301 -863.296818588213 -0.006793680983 -863.298971888304 -0.002153300092 -863.299441753574 -0.000469865270 -863.299494689485 -0.000052935911 -863.299500458995 -0.000005769510 -863.299705221897 -0.000204762902 -863.299704904298 0.000000317599 -863.299705390554 -0.000000486256 -863.299705504692 -0.000000114137 -863.299705526910 -0.000000022219 -863.299705527705 -0.000000000795 -863.299705527735 -0.000000000030 -863.299705527760 -0.000000000025 -863.299705527753 0.000000000007 -863.299705528 19 8.596676401350e+02 -3.628564538438e+03 1.107537566048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862817. 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.89D-15 1.19D-09 XBig12= 1.18D+02 4.18D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.89D-15 1.19D-09 XBig12= 2.59D+01 1.42D+00. 81 vectors produced by pass 2 Test12= 5.89D-15 1.19D-09 XBig12= 9.85D-02 3.72D-02. 81 vectors produced by pass 3 Test12= 5.89D-15 1.19D-09 XBig12= 1.80D-05 3.50D-04. 38 vectors produced by pass 4 Test12= 5.89D-15 1.19D-09 XBig12= 5.36D-10 2.72D-06. 6 vectors produced by pass 5 Test12= 5.89D-15 1.19D-09 XBig12= 3.48D-14 4.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.087 -0.282 104.877 0.761 4.011 88.588 175.427 12.177 180.994 7.102 14.646 161.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT909S Fri Jul 7 07:52:43 2017 -76.48756 -24.24873 -18.73805 -14.02603 -14.00240 -9.94208 -9.93815 -9.93258 -9.93049 -9.91925 -9.91853 -6.45884 -4.67677 -4.67464 -4.67297 -1.05474 -0.88672 -0.84783 -0.84433 -0.71906 -0.66274 -0.64544 -0.63164 -0.60018 -0.53521 -0.51546 -0.46105 -0.44752 -0.43344 -0.42920 -0.41742 -0.41293 -0.39458 -0.38579 -0.36593 -0.36240 -0.36140 -0.35371 -0.34707 -0.34344 -0.33377 -0.33061 -0.32069 -0.31676 -0.30780 -0.24947 -0.23384 -0.20156 -0.17330 -0.03644 -0.01106 0.05044 0.05287 0.06921 0.07422 0.09030 0.09927 0.10079 0.10718 0.11412 0.12386 0.12881 0.13719 0.14270 0.15551 0.16410 0.16896 0.17677 0.17862 0.18264 0.18722 0.19874 0.20243 0.21395 0.22752 0.23908 0.24645 0.25569 0.25767 0.28402 0.29586 0.31023 0.32444 0.33304 0.34083 0.34374 0.34740 0.36768 0.37736 0.40279 0.41299 0.42129 0.44991 0.46798 0.51256 0.54733 0.57399 0.61632 0.63868 0.66257 0.69858 0.72644 0.73993 0.76388 0.80382 0.80992 0.81784 0.85913 0.87573 0.90610 0.91516 0.93034 0.94341 0.97580 0.99545 1.00289 1.01717 1.02835 1.04832 1.05160 1.06924 1.07781 1.10743 1.11626 1.12414 1.14546 1.19530 1.20837 1.24797 1.27005 1.31978 1.33828 1.47218 1.50317 1.82529 4.65798 4.71905 4.74035 6.27389 22.49035 22.50559 22.55660 22.57355 22.58572 22.62754 31.45858 31.51245 41.49906 52.93401 166.63866 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P F O N N C C C C C C H H H H H H H H H H H H H H H H 1.296322 -0.411105 -0.587849 -0.493894 -0.085114 -0.820667 -0.288156 -0.586011 -0.558493 -0.617274 -0.614313 0.301585 0.282170 0.242228 0.217097 0.235662 0.237583 0.237968 0.227442 0.258156 0.228880 0.194361 0.225545 0.232645 0.224678 0.225983 0.194573 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 P F O N N C C C C C C 1.296322 -0.411105 -0.587849 -0.493894 -0.085114 -0.236912 0.171169 0.125201 0.155985 0.035276 0.030921 0.00000 1.17575245e+00 1.64640521e+00 -9.79410235e-02 1.23086634e+02 -2.82247260e-01 1.04877466e+02 7.60713220e-01 4.01129305e+00 8.85879082e+01 -14.0183 -4.6437 -0.0015 -0.0006 0.0007 7.0969 30.7317 44.5965 47.9018 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4826 44.4854 47.7950 87.3238 109.4940 129.5789 180.1027 193.6185 200.6672 208.7833 231.7157 236.1022 256.8872 260.1265 294.9168 341.4186 356.2054 370.2552 411.9665 429.2442 461.5044 586.0527 645.6103 758.2788 784.5761 827.3783 954.5400 1004.6569 1013.0489 1032.3655 1049.1257 1060.3003 1060.6335 1088.3457 1090.8845 1124.3104 1130.9081 1154.8092 1184.6291 1210.4850 1260.6597 1263.1722 1277.4535 1302.7819 1374.9857 1419.8263 1422.6367 1434.9905 1444.8329 1452.0445 1461.6382 1463.2717 1469.3604 1474.5292 1478.2305 1480.4064 1483.6248 1488.6855 1496.7997 2861.1849 2870.9403 2889.9151 2943.9739 2954.0710 3023.4211 3025.6386 3032.7374 3033.0625 3038.4856 3040.3188 3080.4035 3082.4038 3086.3531 3096.2359 3107.9481 2.8491 2.6645 3.7555 4.2406 2.3785 2.6731 1.1411 2.6231 1.4946 2.9147 1.4454 1.5656 1.6270 2.5515 5.0122 2.9190 3.2512 3.4995 3.1349 2.9913 3.5594 4.7972 6.9645 4.5975 1.5557 3.1196 2.9556 1.5195 2.9288 1.5995 7.7550 1.6512 2.0715 1.2194 1.3116 1.2754 1.3500 1.6277 4.7694 1.6931 2.3545 2.1711 1.5489 1.1882 1.3041 1.1361 1.1162 1.1087 1.1654 1.1260 1.0479 1.0490 1.0531 1.0477 1.0481 1.0491 1.0688 1.0648 1.0512 1.0559 1.0578 1.0682 1.0408 1.0397 1.0739 1.0622 1.0781 1.0872 1.0869 1.0973 1.1013 1.0994 1.1006 1.1024 1.0981 0.0015 0.0031 0.0051 0.0191 0.0168 0.0264 0.0218 0.0579 0.0355 0.0749 0.0457 0.0514 0.0633 0.1017 0.2568 0.2005 0.2430 0.2827 0.3135 0.3247 0.4467 0.9708 1.7103 1.5575 0.5642 1.2582 1.5866 0.9036 1.7709 1.0044 5.0291 1.0937 1.3730 0.8510 0.9196 0.9499 1.0172 1.2789 3.9435 1.4617 2.2047 2.0410 1.4893 1.1882 1.4527 1.3494 1.3310 1.3451 1.4334 1.3988 1.3190 1.3233 1.3396 1.3421 1.3494 1.3546 1.3861 1.3904 1.3876 5.0931 5.1371 5.2562 5.3146 5.3456 5.7836 5.7292 5.8420 5.8931 5.9124 5.9761 6.1569 6.1541 6.1770 6.2266 6.2494 1.7891 1.8577 2.0940 1.0647 1.5766 3.3205 0.8188 3.0158 1.7922 2.5134 0.6733 6.9554 9.1024 7.9084 11.9108 19.7140 6.5073 5.0593 14.6544 7.7645 37.8715 26.5223 70.3664 43.1524 9.5434 39.2572 142.1126 18.3259 29.9241 23.7770 92.1405 29.2713 24.6614 0.7000 5.3550 8.0064 0.5105 14.1349 43.6432 21.8354 1.6401 15.7444 22.8758 8.3326 3.1023 6.4134 2.0501 13.3728 2.4038 0.4901 6.4032 14.3635 3.1244 30.7374 13.5299 36.8912 5.3516 20.7044 7.1779 65.6848 127.3979 102.3777 63.3257 93.0402 39.0596 6.9421 59.4773 27.0934 10.7984 20.3552 16.5565 38.6965 44.1692 4.6334 7.7477 15 9 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.03 0.01 0.04 0.04 -0.01 -0.05 0.10 -0.02 -0.01 -0.03 -0.02 0.03 -0.02 -0.01 -0.01 0.02 0.01 -0.03 0.03 0.18 0.06 0.08 -0.13 -0.04 -0.18 -0.01 0.04 -0.18 0.00 -0.03 0.07 -0.02 -0.01 0.00 -0.01 0.01 0.02 -0.01 -0.05 0.10 0.06 -0.09 0.00 0.16 0.03 0.16 0.29 0.15 -0.04 0.24 0.06 0.20 -0.17 -0.08 -0.08 -0.28 -0.10 -0.25 -0.04 0.02 -0.32 0.03 -0.07 -0.24 -0.03 0.10 -0.20 -0.03 0.11 -0.25 -0.01 -0.03 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