Gaussian 09 GINC-KIMIK2123 CBGUSER 000030514 EM64L-G09RevD.01 1-May-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 195.09760959999994 0 1 AuxInfo=1/0/N:13,11,12,9,8,7,10,6,14,1,2,3,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:24FFFONCC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s9;s7;s10;s11s12;s1s2s3s10;s6;s8;s8;s9;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8769.inp" -scrdir="/scratch/" chk=000030514.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 6 22 8 23 24 7 8 15 9 11 16 17 10 18 12 14 13 19 13 20 21 1.3661 1.3659 1.3649 1.4338 0.9721 1.4611 1.0189 1.0193 1.4915 1.5417 1.0975 1.3948 1.3949 1.0954 1.096 1.3949 1.087 1.3948 1.4915 1.395 1.0868 1.3949 1.0864 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 23 4 4 4 7 7 8 6 6 9 5 5 5 6 6 16 7 7 10 9 9 12 7 7 13 10 10 13 11 11 12 1 1 1 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 22 23 24 24 7 8 15 8 15 15 9 11 11 6 16 17 16 17 17 10 18 18 12 14 14 13 19 19 13 20 20 12 21 21 2 3 10 3 10 10 107.4317 109.7223 109.2199 105.9828 109.0611 109.3262 106.788 112.2533 110.0871 109.1717 120.0186 119.9822 119.9993 111.5671 107.2071 109.1044 111.2039 109.9923 107.6374 120.0051 120.7143 119.2758 120.0004 120.0108 119.9887 119.9936 120.9169 119.0895 119.9965 121.0914 118.9122 120.0052 119.9883 120.0066 105.108 105.5537 113.6272 105.5604 113.5908 112.6254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 23 23 23 24 24 24 4 4 8 8 15 15 4 4 4 7 7 7 15 15 15 6 6 11 11 6 6 9 9 7 7 18 18 9 9 14 14 9 9 9 12 12 12 7 7 19 19 10 10 20 20 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 7 8 15 6 16 17 6 16 17 9 11 9 11 9 11 5 16 17 5 16 17 5 16 17 10 18 10 18 13 19 13 19 12 14 12 14 13 20 13 20 1 2 3 1 2 3 12 21 12 21 11 21 11 21 170.7236 -66.1989 51.7905 -64.7653 57.2096 173.5013 179.4651 -58.56 57.7317 63.6034 -116.4042 -57.7088 122.2836 -179.5417 0.4507 58.989 -60.6504 -179.7926 -179.8509 60.5097 -58.6325 -57.4974 -177.1368 63.721 179.9823 -0.8258 -0.0101 179.1817 -179.992 0.0079 0.0004 -179.9997 0.0099 179.9642 -179.1935 0.7607 0.0 179.9938 -179.9543 0.0396 -179.9494 -59.8524 60.0902 0.0048 120.1019 -119.9555 0.0096 -179.9957 -179.9903 0.0044 -0.0097 179.9955 179.9963 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 4978 LenP2D= 17090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.52D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00153 0.00262 0.00443 0.01617 0.01708 0.02028 0.02129 0.02147 0.02156 0.02157 0.02161 0.02170 0.02265 0.02717 0.04981 0.05121 0.05861 0.06356 0.07876 0.09118 0.10374 0.10703 0.12651 0.15757 0.15831 0.15992 0.15996 0.16121 0.16225 0.19008 0.19159 0.20797 0.22010 0.23276 0.23669 0.24775 0.24865 0.24969 0.25044 0.26676 0.28924 0.31874 0.32889 0.34032 0.34252 0.34432 0.35124 0.35198 0.35249 0.35258 0.35942 0.41166 0.42225 0.42467 0.43210 0.44555 0.45022 0.45899 0.46572 0.46701 0.47076 0.48107 0.50188 0.50962 0.53319 RFO step: Lambda=-1.64707908D-09. 1 2 3 0.00305540 0.00001108 0.00000000 0.00001049 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.67480 2.69079 2.68799 2.74659 1.91099 2.79911 1.93314 1.93713 2.87116 2.96457 2.10690 2.66751 2.67985 2.08725 2.09716 2.67283 2.06719 2.67110 2.83744 2.66770 2.07363 2.66747 2.06692 2.06907 1.79491 2.00918 2.00511 1.95451 1.92770 1.87626 1.92213 1.94452 1.90298 1.88987 2.10058 2.10025 2.08194 1.88313 1.88474 1.99549 1.89033 1.92365 1.88377 2.09092 2.06579 2.12636 2.11228 2.06969 2.10106 2.10522 2.09109 2.08682 2.07765 2.09836 2.10717 2.09826 2.09579 2.08911 1.84941 1.85422 1.97551 1.83651 1.97144 1.96564 -2.65294 -0.52810 1.52733 -2.53532 -0.49563 1.60119 1.43849 -2.80500 -0.70818 0.32582 -2.84703 -1.75819 1.35214 2.44015 -0.73270 0.74898 -1.28707 2.93891 2.86330 0.82725 -1.22995 -1.32727 2.91986 0.86266 3.09552 -0.06186 -0.01514 3.11067 -3.09442 0.05872 0.01624 -3.11380 0.00546 3.12782 -3.11978 0.00257 0.00339 3.14104 -3.11862 0.01903 3.00158 -1.17986 0.89782 -0.15913 1.94262 -2.26288 -0.00746 3.14140 3.12261 -0.01171 -0.00239 3.13196 -3.14002 -0.00567 0.00001 -0.00001 0.00002 0.00000 -0.00001 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 -0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00013 0.00020 -0.00022 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00004 -0.00010 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00006 -0.00002 -0.00003 0.00002 -0.00003 0.00006 -0.00004 0.00003 0.00001 -0.00002 0.00002 -0.00006 -0.00002 -0.00001 0.00003 0.00005 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00013 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00018 0.00012 -0.00007 0.00004 0.00003 0.00006 -0.00026 -0.00020 -0.00017 -0.00013 -0.00014 -0.00015 0.00000 0.00000 -0.00002 -0.00060 -0.00051 -0.00064 -0.00055 -0.00068 -0.00059 0.00015 0.00019 0.00013 0.00015 0.00019 0.00014 0.00016 0.00020 0.00014 0.00009 0.00032 0.00000 0.00023 -0.00009 -0.00015 0.00000 -0.00006 0.00004 -0.00065 -0.00019 -0.00088 -0.00009 0.00012 0.00061 0.00082 -0.00574 -0.00601 -0.00589 -0.00643 -0.00669 -0.00657 -0.00005 -0.00008 0.00001 -0.00002 0.00009 0.00012 -0.00012 -0.00009 -0.00004 -0.00001 -0.00003 0.00002 -0.00003 -0.00004 -0.00002 -0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00008 0.00007 0.00003 -0.00001 0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00008 0.00001 0.00005 -0.00004 -0.00007 -0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00009 0.00005 0.00006 -0.00006 -0.00005 -0.00006 -0.00026 -0.00025 -0.00026 0.00076 0.00065 0.00077 0.00066 0.00078 0.00067 0.00011 0.00007 0.00019 0.00008 0.00005 0.00016 0.00009 0.00005 0.00016 -0.00012 -0.00013 -0.00001 -0.00002 0.00013 0.00011 0.00002 0.00000 0.00000 -0.00014 0.00002 -0.00013 -0.00001 0.00004 0.00014 0.00019 -0.00167 -0.00172 -0.00169 -0.00181 -0.00187 -0.00183 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00009 0.00019 -0.00025 0.00003 -0.00006 -0.00003 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00007 0.00004 0.00002 0.00001 -0.00005 0.00003 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00004 -0.00001 -0.00002 -0.00003 -0.00001 0.00006 -0.00004 -0.00001 0.00016 -0.00017 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00023 0.00014 -0.00008 0.00006 0.00005 0.00005 -0.00016 -0.00015 -0.00011 -0.00018 -0.00019 -0.00021 -0.00025 -0.00026 -0.00028 0.00016 0.00014 0.00013 0.00011 0.00010 0.00008 0.00026 0.00026 0.00032 0.00024 0.00024 0.00030 0.00025 0.00025 0.00031 -0.00003 0.00018 -0.00001 0.00021 0.00004 -0.00004 0.00002 -0.00006 0.00004 -0.00079 -0.00018 -0.00101 -0.00009 0.00016 0.00075 0.00100 -0.00741 -0.00773 -0.00758 -0.00824 -0.00856 -0.00840 -0.00007 -0.00009 0.00001 -0.00002 0.00011 0.00013 -0.00015 -0.00013 2.67489 2.69098 2.68774 2.74662 1.91093 2.79908 1.93314 1.93714 2.87116 2.96448 2.10690 2.66752 2.67982 2.08726 2.09718 2.67281 2.06717 2.67113 2.83742 2.66771 2.07363 2.66745 2.06693 2.06907 1.79498 2.00922 2.00513 1.95451 1.92766 1.87629 1.92211 1.94454 1.90297 1.88989 2.10058 2.10023 2.08195 1.88316 1.88473 1.99553 1.89032 1.92363 1.88374 2.09091 2.06585 2.12631 2.11227 2.06985 2.10089 2.10522 2.09108 2.08683 2.07766 2.09836 2.10716 2.09825 2.09580 2.08912 1.84918 1.85436 1.97543 1.83657 1.97149 1.96569 -2.65311 -0.52825 1.52722 -2.53550 -0.49582 1.60098 1.43824 -2.80526 -0.70846 0.32598 -2.84689 -1.75806 1.35225 2.44025 -0.73262 0.74924 -1.28681 2.93923 2.86354 0.82749 -1.22965 -1.32702 2.92011 0.86297 3.09549 -0.06168 -0.01515 3.11087 -3.09438 0.05868 0.01626 -3.11386 0.00551 3.12703 -3.11996 0.00157 0.00330 3.14120 -3.11787 0.02004 2.99416 -1.18760 0.89024 -0.16737 1.93406 -2.27129 -0.00753 3.14131 3.12262 -0.01173 -0.00229 3.13209 -3.14017 -0.00580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.016323 0.003055 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.620929e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 6 22 8 23 24 7 8 15 9 11 16 17 10 18 12 14 13 19 13 20 21 1.4154 1.4239 1.4224 1.4534 1.0113 1.4812 1.023 1.0251 1.5194 1.5688 1.1149 1.4116 1.4181 1.1045 1.1098 1.4144 1.0939 1.4135 1.5015 1.4117 1.0973 1.4116 1.0938 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 8 23 4 4 4 7 7 8 6 6 9 5 5 5 6 6 16 7 7 10 9 9 12 7 7 13 10 10 13 11 11 12 1 1 1 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 22 23 24 24 7 8 15 8 15 15 9 11 11 6 16 17 16 17 17 10 18 18 12 14 14 13 19 19 13 20 20 12 21 21 2 3 10 3 10 10 102.8405 115.1176 114.8846 111.9849 110.4492 107.5018 110.1297 111.4127 109.0327 108.2813 120.3546 120.3353 119.2862 107.8956 107.9874 114.3331 108.3081 110.2169 107.9322 119.801 118.3613 121.8313 121.0247 118.5843 120.3818 120.6201 119.8104 119.5662 119.0403 120.2271 120.7322 120.2213 120.08 119.6974 105.9633 106.2387 113.1884 105.2244 112.9549 112.6229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 23 23 23 24 24 24 4 4 8 8 15 15 4 4 4 7 7 7 15 15 15 6 6 11 11 6 6 9 9 7 7 18 18 9 9 14 14 9 9 9 12 12 12 7 7 19 19 10 10 20 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 7 8 15 6 16 17 6 16 17 9 11 9 11 9 11 5 16 17 5 16 17 5 16 17 10 18 10 18 13 19 13 19 12 14 12 14 13 20 13 20 1 2 3 1 2 3 12 21 12 21 11 21 11 -152.0024 -30.2581 87.5096 -145.2631 -28.3974 91.7415 82.4196 -160.7148 -40.5759 18.6682 -163.1228 -100.737 77.472 139.8103 -41.9807 42.9135 -73.7438 168.3874 164.0551 47.3979 -70.471 -76.0469 167.2958 49.427 177.3602 -3.5442 -0.8675 178.2281 -177.2975 3.3643 0.9306 -178.4077 0.313 179.2107 -178.7502 0.1475 0.1945 179.9685 -178.6835 1.0905 171.9776 -67.6013 51.4412 -9.1174 111.3038 -129.6537 -0.4275 179.9891 178.9124 -0.6711 -0.1371 179.4479 -179.91 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.09760959999994 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152 153 154 155 156 157 158 159 160 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13097 0.86127 1.02839 0.89924 1.16014 1.37040 1.40709 0.33241 0.46431 0.49706 1.13098 0.86127 1.02841 0.90489 1.41298 1.32685 1.19464 0.49775 0.43453 0.35377 1.13098 0.86128 1.02806 0.90443 1.41574 1.26568 1.25426 0.49971 0.39450 0.39442 1.13231 0.85948 0.94335 0.91539 1.07925 1.29189 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-3.4593 1.0515 -1.3337 3.8537 -82.2885 -70.6612 -84.7764 11.6918 -0.8028 0.4815 -3.0465 8.5808 -5.5344 11.6918 -0.8028 0.4815 13.2435 13.1913 -3.8500 -13.7780 -16.4634 16.6927 2.8084 -5.3236 -4.7107 -5.1018 -3005.9755 -791.5732 -305.3302 121.1527 -115.0577 14.3539 -5.7882 6.5120 4.4839 -506.3024 -483.7507 -205.1127 9.8490 10.4636 10.3209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.09760959999994 AuxInfo=1/0/N:13,11,12,9,8,7,10,6,14,1,2,3,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:24FFFONCC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s9;s7;s10;s11s12;s1s2s3s10;s6;s8;s8;s9;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267062 0.000000 2.269975 2.261531 0.000000 6.408257 5.193810 5.100323 0.000000 8.171760 7.460971 6.769291 2.665151 0.000000 6.245258 5.462847 5.283730 1.453434 2.466413 0.000000 4.877542 4.382270 4.290209 2.442119 3.804091 1.519352 0.000000 6.968924 6.510691 5.813521 2.438232 1.481226 1.568782 2.551448 0.000000 3.730825 3.081072 2.943006 2.775883 4.603203 2.543355 1.411588 3.485698 0.000000 2.435507 2.439202 2.433294 4.183660 5.913063 3.840318 2.444920 4.677495 1.414401 0.000000 5.052456 5.020709 5.033394 3.750850 4.659616 2.548704 1.418113 3.277538 2.441735 2.808309 0.000000 2.782146 3.471334 3.590449 5.070023 6.501518 4.363149 2.844504 5.116759 2.461566 1.413484 2.447726 0.000000 4.192339 4.656512 4.754367 4.887232 5.959063 3.848920 2.458301 4.528580 2.827773 2.434647 1.411686 1.411563 0.000000 1.415442 1.423906 1.422421 5.059136 6.955478 5.049397 3.808165 5.851095 2.507441 1.501508 4.309488 2.529677 3.816513 0.000000 6.975358 6.139466 6.236078 2.114446 2.832364 1.114924 2.157850 2.191219 3.361060 4.545295 2.728861 4.855590 4.106014 5.833058 0.000000 6.420150 6.141354 5.103306 2.782640 2.103440 2.183956 2.682416 1.104525 3.238868 4.318032 3.492551 4.867620 4.514668 5.342665 3.085222 0.000000 7.330779 7.120995 6.437411 3.397510 2.186380 2.212678 2.895753 1.109768 4.041273 5.047764 3.122758 5.188545 4.353386 6.351619 2.463822 1.790634 0.000000 4.120198 3.023855 2.779389 2.368721 4.450750 2.722320 2.157834 3.622513 1.093908 2.197552 3.424436 3.461158 3.921333 2.737543 3.640073 3.307448 4.417855 0.000000 6.120327 6.080652 6.103553 4.128611 4.575410 2.755291 2.182280 3.281883 3.436604 3.905492 1.097317 3.438229 2.173860 5.406551 2.564657 3.752789 2.826291 4.328172 0.000000 2.414094 3.680670 3.873750 6.130152 7.566889 5.456797 3.938239 6.168655 3.450509 2.179654 3.442913 1.093769 2.183303 2.746030 5.931083 5.859105 6.194792 4.365774 4.345878 0.000000 4.828882 5.540813 5.686196 5.866902 6.733544 4.724501 3.449162 5.294979 3.922654 3.428212 2.177400 2.173176 1.094905 4.699544 4.824145 5.340610 4.925473 5.016130 2.501944 2.512974 0.000000 7.246330 6.084559 5.769755 1.011252 1.959537 1.946378 3.218255 2.298819 3.637253 5.050064 4.455644 5.923131 5.669073 5.896294 2.495911 2.700012 3.326114 3.172769 4.689637 6.990774 6.613047 0.000000 8.562197 7.945913 6.997172 3.393623 1.022972 3.332767 4.530395 2.127647 5.172176 6.433867 5.400208 7.076099 6.619657 7.368192 3.826140 2.311191 2.750846 4.934028 5.368736 8.106790 7.397762 2.603277 0.000000 8.952129 8.193737 7.668104 3.213276 1.025087 2.908856 4.336168 2.126660 5.306385 6.616111 5.026426 7.093413 6.396171 7.743678 2.879005 2.981871 2.464746 5.227206 4.735289 8.169990 7.079646 2.519134 1.697767 0.000000 1.1918667 0.3572948 0.3062372 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 4950 LenP2D= 16940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.66D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -777.292112913309 -777.388231397577 -0.096118484268 -777.544195557140 -0.155964159563 -777.551510491434 -0.007314934294 -777.556508438096 -0.004997946663 -777.557256045158 -0.000747607062 -777.557275631458 -0.000019586300 -777.557277857060 -0.000002225602 -777.557240768904 0.000037088156 -777.557240911611 -0.000000142707 -777.557240877212 0.000000034399 -777.557240941371 -0.000000064159 -777.557240942672 -0.000000001301 -777.557240942716 -0.000000000043 -777.557240942708 0.000000000008 -777.557240943 15 7.750412675401e+02 -3.668149343877e+03 1.195725943086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 4160749568 MDV= 4077698291 LenX= 4077698291 LenY= 4077672250 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36100481e+00 4.13675706e-01 -5.24715353e-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 9 9 9 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.035311103 0.023910824 -0.005928597 -0.003458468 -0.022079488 0.040579849 -0.007866739 -0.031862497 -0.035569267 0.015016154 -0.011333959 0.023869972 -0.012941194 0.001646758 0.000952803 -0.009387327 -0.000728461 -0.017560354 -0.008392307 -0.003459317 0.001862361 0.003549916 0.002419007 -0.005089951 0.003087094 -0.011790022 0.001456514 0.004921003 0.001422947 0.000625750 -0.001367199 0.009052976 -0.001559099 0.011398950 0.009670811 -0.001923777 0.001296303 0.008452283 -0.001568128 -0.016350441 0.020368009 0.000384553 -0.004397697 0.007182022 -0.008749074 0.018771350 -0.001901445 0.002219236 0.000691049 0.004262963 -0.004389977 -0.002738966 -0.004590881 0.001714982 -0.006272907 0.002264242 0.000666289 0.005853906 -0.000603471 -0.000260920 0.001755599 0.005483482 -0.000639027 -0.016306855 -0.002339541 0.007681399 -0.003622288 -0.004270036 0.010534218 -0.008550038 -0.001177203 -0.009309754 0.040579849 0.012097848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -777.585742549987 -777.585779123829 -0.000036573843 -777.585779159143 -0.000000035313 -777.585779356085 -0.000000196943 -777.585779386332 -0.000000030246 -777.585779387999 -0.000000001667 -777.585779388056 -0.000000000058 -777.585779388063 -0.000000000006 -777.585779388 8 7.740119203230e+02 -3.639253689824e+03 1.182262276485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 4160749568 MDV= 4077698291 LenX= 4077698291 LenY= 4077672250 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.298482 -24.292243 -24.289920 -18.745821 -14.013401 -10.143472 -9.961050 -9.947092 -9.942024 -9.929948 -9.927383 -9.925543 -9.924753 -9.920981 -1.177679 -1.104028 -1.096652 -0.926696 -0.826971 -0.803481 -0.731687 -0.706189 -0.658196 -0.632886 -0.586329 -0.564500 -0.542588 -0.505307 -0.504264 -0.499213 -0.475636 -0.454444 -0.443635 -0.437499 -0.420836 -0.401681 -0.398771 -0.381722 -0.379966 -0.377638 -0.356661 -0.354294 -0.348327 -0.344218 -0.333412 -0.330682 -0.322349 -0.317379 -0.277086 -0.248225 -0.243025 -0.227032 -0.208879 -0.071818 -0.053004 0.030924 0.040405 0.045663 0.051951 0.081342 0.088356 0.094129 0.108622 0.115078 0.117627 0.125913 0.144019 0.149813 0.158990 0.161601 0.177399 0.183656 0.191080 0.213914 0.226136 0.240105 0.257040 0.260816 0.265523 0.277835 0.294453 0.295499 0.306014 0.312392 0.333994 0.340547 0.352761 0.369508 0.380041 0.383823 0.386704 0.392653 0.403100 0.407693 0.421068 0.438813 0.449054 0.475550 0.484185 0.506360 0.515196 0.543671 0.571841 0.592443 0.609596 0.612680 0.623585 0.644484 0.675744 0.698905 0.730252 0.761769 0.774105 0.781412 0.792746 0.818566 0.878837 0.892791 0.907399 0.925271 0.928125 0.943293 0.955413 0.965273 0.983473 0.993792 1.004932 1.014992 1.040327 1.056639 1.090837 1.095901 1.105928 1.127880 1.138366 1.154425 1.180890 1.244390 1.293483 1.321366 1.410763 1.467901 1.742702 1.779571 1.865263 2.196554 22.247179 22.413016 22.507745 22.549554 22.568418 22.616090 22.651322 22.699095 22.770802 31.427138 41.543568 52.908287 52.943148 53.071122 37.166688 37.166996 37.167102 29.118012 22.050102 15.964881 15.958963 15.959053 15.953377 15.954356 15.954695 15.954721 15.955699 15.953241 3.299348 3.872005 3.883990 2.408239 1.904119 1.551580 1.755064 1.678603 1.670737 2.272409 1.564060 1.967578 1.711383 2.257204 2.708267 1.681793 1.411247 1.411480 1.560753 1.319320 1.341888 1.486896 1.498157 2.173877 2.556525 2.936553 2.350989 2.227275 3.172617 1.722643 3.491631 1.696169 1.949554 1.643452 2.105469 1.368486 1.271052 1.823983 2.021681 1.678353 1.463055 1.553029 2.960379 2.261728 4.012914 1.244152 1.632107 1.306533 1.685110 2.038978 1.523922 1.216354 1.476524 1.724526 1.216308 1.428027 1.584532 1.380062 1.539451 1.505109 1.753176 1.554909 1.487785 1.754178 1.402867 1.606605 1.493464 1.671504 1.573849 1.483238 1.819492 2.113851 1.733368 1.865711 1.736443 1.838371 1.901344 2.255941 1.677674 2.165395 1.908817 1.983727 2.294547 1.851456 1.680706 2.228744 2.027915 1.849238 2.189193 2.176659 3.182525 2.248984 2.730488 2.092347 2.359148 2.420707 2.611447 2.657351 2.709986 3.295853 2.784374 3.037078 3.044642 3.198123 3.083015 3.004037 3.127030 2.832417 2.951526 3.279260 3.151572 3.075461 2.737258 3.067780 3.013907 3.131184 2.888693 3.411928 2.857456 2.767982 2.995461 3.151732 3.021108 3.041025 2.984752 2.973983 3.027045 2.965697 4.952821 6.284422 6.357242 6.459108 57.405660 57.396740 57.412456 57.405231 57.401034 57.390706 57.390983 57.399062 57.384019 80.073000 105.848152 135.443003 135.437544 135.432151 7.740119203230D+02 PT2236.800S Mon May 1 18:08:41 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 F F F O N C C C C C C C C C H H H H H H H H H H -0.151293 -0.146069 -0.149046 -0.443658 -0.540123 -0.260918 0.603943 -0.467896 -0.463571 0.265462 -0.474690 -0.395203 -0.204470 0.239567 0.226964 0.221312 0.236624 0.272781 0.250319 0.270583 0.242005 0.346052 0.243350 0.277974 0.00000 -10.14347 -9.96105 -9.94709 -9.94202 -9.92995 -9.92738 -9.92554 -9.92475 -9.92098 -1.17768 -1.10403 -1.09665 -0.92670 -0.82697 -0.80348 -0.73169 -0.70619 -0.65820 -0.63289 -0.58633 -0.56450 -0.54259 -0.50531 -0.50426 -0.49921 -0.47564 -0.45444 -0.44363 -0.43750 -0.42084 -0.40168 -0.39877 -0.38172 -0.37997 -0.37764 -0.35666 -0.35429 -0.34833 -0.34422 -0.33341 -0.33068 -0.32235 -0.31738 -0.27709 -0.24822 -0.24302 -0.22703 -0.20888 -0.07182 -0.05300 0.03092 0.04040 0.04566 0.05195 0.08134 0.08836 0.09413 0.10862 0.11508 0.11763 0.12591 0.14402 0.14981 0.15899 0.16160 0.17740 0.18366 0.19108 0.21391 0.22614 0.24011 0.25704 0.26082 0.26552 0.27783 0.29445 0.29550 0.30601 0.31239 0.33399 0.34055 0.35276 0.36951 0.38004 0.38382 0.38670 0.39265 0.40310 0.40769 0.42107 0.43881 0.44905 0.47555 0.48419 0.50636 0.51520 0.54367 0.57184 0.59244 0.60960 0.61268 0.62358 0.64448 0.67574 0.69891 0.73025 0.76177 0.77411 0.78141 0.79275 0.81857 0.87884 0.89279 0.90740 0.92527 0.92813 0.94329 0.95541 0.96527 0.98347 0.99379 1.00493 1.01499 1.04033 1.05664 1.09084 1.09590 1.10593 1.12788 1.13837 1.15442 1.18089 1.24439 1.29348 1.32137 1.41076 1.46790 1.74270 1.77957 1.86526 2.19655 22.24718 22.41302 22.50774 22.54955 22.56842 22.61609 22.65132 22.69910 22.77080 31.42714 41.54357 52.90829 52.94315 53.07112 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 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13102 0.86124 1.03023 0.90994 1.17307 1.37076 1.36812 0.36361 0.48028 0.48100 1.13104 0.86124 1.03084 0.91474 1.40493 1.40373 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0.51562 0.27973 0.51279 0.24138 0.51449 0.26657 0.50524 0.18202 0.51540 0.24750 0.51188 0.22212 0.51521 0.25006 0.46093 0.16597 0.49757 0.19358 0.49850 0.20850 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 F F F O N C C C C C C C C C H H H H H H H H H H -0.169259 -0.165084 -0.169381 -0.475950 -0.635198 -0.169755 0.466933 -0.448788 -0.482876 0.308755 -0.412465 -0.382658 -0.206276 0.247079 0.204648 0.245825 0.218937 0.312739 0.237102 0.265996 0.234731 0.373102 0.308848 0.292997 0.00000 -2.43018634e+00 8.75250390e-01 -1.45983957e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1769 2.2247 -3.7105 7.5413 -67.5178 -75.5780 -86.2342 7.1986 5.1279 1.7591 8.9255 0.8654 -9.7908 7.1986 5.1279 1.7591 -122.0941 16.7016 -29.2333 -8.5668 -1.9865 -37.0666 4.5389 1.7705 -20.2115 -12.7242 -2522.7194 -753.1841 -384.0562 64.2763 -40.2106 -31.0770 68.1685 -99.3651 103.1998 -568.7223 -566.4108 -186.7224 72.0752 -16.8966 -14.1433 0 -777.5857794 7.797E-9 5.908E-6 6.6358748,0.6433769,-7.2792517,5.3519591,3.8125011,1.3078315 C01 [X(C9H10F3N1O1)] -2.4301863 0.8752504 -1.4598396 @ 0.000004725 0.000002113 -0.000006361 0.000002662 -0.000003012 -0.000013629 0.000000111 -0.000014822 -0.000014945 -0.000005471 -0.000007726 -0.000006623 0.000004212 0.000003500 -0.000006474 -0.000008828 -0.000004623 -0.000005746 0.000007531 -0.000000818 0.000000398 -0.000001230 -0.000000115 0.000010011 -0.000007246 0.000000537 -0.000003140 0.000001804 -0.000008987 0.000003858 -0.000002897 0.000000014 0.000005443 -0.000001125 0.000002799 0.000002814 -0.000000146 0.000003148 0.000006574 -0.000007980 0.000017603 0.000011833 0.000002404 -0.000003483 0.000004957 0.000000971 0.000004952 -0.000004364 0.000000397 0.000005171 0.000001099 0.000004565 -0.000002532 -0.000004743 -0.000001132 0.000001059 0.000009009 -0.000000269 0.000003291 0.000003768 -0.000001703 0.000003544 0.000010412 0.000009754 -0.000001533 -0.000000418 -0.000000541 0.000001862 -0.000004173 -0.000000572 -0.000001941 0.000000439 195.09760959999994 AuxInfo=1/0/N:13,11,12,9,8,7,10,6,14,1,2,3,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:24FFFONCC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s9;s7;s10;s11s12;s1s2s3s10;s6;s8;s8;s9;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000030514 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.09760959999994 0 1 AuxInfo=1/0/N:13,11,12,9,8,7,10,6,14,1,2,3,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:24FFFONCC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s9;s7;s10;s11s12;s1s2s3s10;s6;s8;s8;s9;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10754.inp" -scrdir="/scratch/" chk=000030514-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 0.000033 0.149945 0.034567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.291856e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.3936493564 160 376 160 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.09760959999994 AuxInfo=1/0/N:13,11,12,9,8,7,10,6,14,1,2,3,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:24FFFONCC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s9;s7;s10;s11s12;s1s2s3s10;s6;s8;s8;s9;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267062 0.000000 2.269976 2.261531 0.000000 6.408257 5.193810 5.100322 0.000000 8.171760 7.460972 6.769291 2.665151 0.000000 6.245257 5.462847 5.283729 1.453434 2.466413 0.000000 4.877543 4.382271 4.290209 2.442119 3.804092 1.519351 0.000000 6.968925 6.510692 5.813521 2.438231 1.481226 1.568782 2.551448 0.000000 3.730825 3.081072 2.943005 2.775883 4.603204 2.543355 1.411588 3.485698 0.000000 2.435507 2.439202 2.433294 4.183659 5.913063 3.840317 2.444920 4.677495 1.414400 0.000000 5.052456 5.020709 5.033394 3.750850 4.659617 2.548703 1.418113 3.277539 2.441735 2.808309 0.000000 2.782146 3.471335 3.590450 5.070023 6.501518 4.363148 2.844505 5.116759 2.461566 1.413485 2.447726 0.000000 4.192339 4.656513 4.754368 4.887232 5.959064 3.848920 2.458301 4.528580 2.827773 2.434647 1.411686 1.411562 0.000000 1.415442 1.423907 1.422421 5.059135 6.955478 5.049397 3.808165 5.851094 2.507440 1.501508 4.309488 2.529677 3.816513 0.000000 6.975359 6.139467 6.236078 2.114447 2.832364 1.114924 2.157850 2.191219 3.361061 4.545295 2.728861 4.855590 4.106015 5.833058 0.000000 6.420151 6.141355 5.103306 2.782639 2.103440 2.183956 2.682416 1.104525 3.238868 4.318032 3.492551 4.867621 4.514669 5.342665 3.085222 0.000000 7.330780 7.120996 6.437412 3.397510 2.186381 2.212678 2.895753 1.109769 4.041273 5.047765 3.122758 5.188545 4.353387 6.351619 2.463822 1.790634 0.000000 4.120198 3.023855 2.779388 2.368721 4.450751 2.722321 2.157835 3.622514 1.093908 2.197552 3.424437 3.461159 3.921334 2.737542 3.640073 3.307448 4.417856 0.000000 6.120327 6.080653 6.103553 4.128612 4.575411 2.755291 2.182279 3.281884 3.436605 3.905492 1.097317 3.438229 2.173860 5.406551 2.564657 3.752789 2.826291 4.328173 0.000000 2.414094 3.680671 3.873751 6.130152 7.566889 5.456796 3.938238 6.168654 3.450509 2.179654 3.442913 1.093768 2.183302 2.746030 5.931083 5.859105 6.194791 4.365774 4.345878 0.000000 4.828883 5.540814 5.686197 5.866902 6.733545 4.724500 3.449162 5.294979 3.922654 3.428213 2.177401 2.173176 1.094905 4.699544 4.824145 5.340610 4.925473 5.016130 2.501944 2.512974 0.000000 7.246331 6.084560 5.769755 1.011253 1.959537 1.946379 3.218255 2.298819 3.637253 5.050064 4.455645 5.923132 5.669074 5.896294 2.495911 2.700012 3.326115 3.172769 4.689638 6.990775 6.613048 0.000000 8.562198 7.945914 6.997172 3.393623 1.022972 3.332768 4.530395 2.127647 5.172176 6.433868 5.400209 7.076099 6.619657 7.368192 3.826141 2.311191 2.750847 4.934028 5.368736 8.106790 7.397763 2.603276 0.000000 8.952129 8.193738 7.668104 3.213276 1.025086 2.908856 4.336168 2.126660 5.306385 6.616111 5.026426 7.093413 6.396172 7.743677 2.879005 2.981871 2.464747 5.227206 4.735289 8.169989 7.079646 2.519133 1.697767 0.000000 C9H10F3NO 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 0 195.09760959999994 AuxInfo=1/0/N:13,11,12,9,8,7,10,6,14,1,2,3,5,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:24FFFONCC3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s9;s7;s10;s11s12;s1s2s3s10;s6;s8;s8;s9;s11;s12;s13;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1918665 0.3572948 0.3062371 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= 5460 NPrTT= 28290 LenC2= 4950 LenP2D= 16940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.66D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -777.330669943409 -777.350456988854 -0.019787045445 -777.570494637395 -0.220037648541 -777.580574899524 -0.010080262129 -777.584762272631 -0.004187373107 -777.585643979657 -0.000881707025 -777.585687647450 -0.000043667793 -777.585690441577 -0.000002794128 -777.585840613811 -0.000150172234 -777.585840765435 -0.000000151624 -777.585840756963 0.000000008472 -777.585840818708 -0.000000061745 -777.585840821650 -0.000000002942 -777.585840821713 -0.000000000063 -777.585840821748 -0.000000000035 -777.585840822 15 7.740115570380e+02 -3.639252865369e+03 1.182261818153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138102. IVT= 97902 IEndB= 97902 NGot= 4160749568 MDV= 4077698027 LenX= 4077698027 LenY= 4077671986 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749164 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047429. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.56D-15 1.33D-09 XBig12= 2.21D+02 7.40D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.56D-15 1.33D-09 XBig12= 5.47D+01 1.20D+00. 72 vectors produced by pass 2 Test12= 7.56D-15 1.33D-09 XBig12= 2.62D-01 5.35D-02. 72 vectors produced by pass 3 Test12= 7.56D-15 1.33D-09 XBig12= 1.38D-04 1.73D-03. 52 vectors produced by pass 4 Test12= 7.56D-15 1.33D-09 XBig12= 2.16D-08 1.33D-05. 5 vectors produced by pass 5 Test12= 7.56D-15 1.33D-09 XBig12= 2.69D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 7.56D-15 1.33D-09 XBig12= 9.09D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 348 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.182 5.485 114.420 -2.826 -1.552 66.599 234.337 3.875 225.395 -13.496 -6.656 108.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT683.200S Mon May 1 18:10:26 2017 -24.29848 -24.29224 -24.28992 -18.74584 -14.01341 -10.14348 -9.96106 -9.94710 -9.94203 -9.92996 -9.92739 -9.92555 -9.92476 -9.92099 -1.17768 -1.10403 -1.09665 -0.92671 -0.82698 -0.80349 -0.73169 -0.70619 -0.65820 -0.63289 -0.58633 -0.56450 -0.54259 -0.50531 -0.50426 -0.49922 -0.47564 -0.45445 -0.44364 -0.43750 -0.42084 -0.40168 -0.39877 -0.38172 -0.37997 -0.37764 -0.35666 -0.35429 -0.34833 -0.34422 -0.33341 -0.33069 -0.32235 -0.31738 -0.27710 -0.24822 -0.24302 -0.22704 -0.20889 -0.07183 -0.05300 0.03092 0.04039 0.04567 0.05195 0.08134 0.08835 0.09411 0.10860 0.11507 0.11763 0.12590 0.14401 0.14980 0.15899 0.16159 0.17738 0.18365 0.19107 0.21390 0.22611 0.24006 0.25701 0.26081 0.26552 0.27778 0.29444 0.29546 0.30598 0.31239 0.33398 0.34053 0.35275 0.36946 0.38004 0.38374 0.38667 0.39264 0.40311 0.40767 0.42104 0.43877 0.44905 0.47556 0.48420 0.50636 0.51520 0.54366 0.57184 0.59243 0.60960 0.61268 0.62358 0.64449 0.67575 0.69889 0.73024 0.76177 0.77411 0.78141 0.79273 0.81855 0.87883 0.89279 0.90740 0.92526 0.92812 0.94328 0.95540 0.96528 0.98346 0.99379 1.00491 1.01497 1.04033 1.05664 1.09083 1.09592 1.10594 1.12786 1.13833 1.15440 1.18086 1.24439 1.29347 1.32138 1.41075 1.46792 1.74268 1.77959 1.86525 2.19653 22.24717 22.41301 22.50774 22.54955 22.56841 22.61608 22.65131 22.69909 22.77080 31.42713 41.54355 52.90829 52.94315 53.07112 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 F F F O N C C C C C C C C C H H H H H H H H H H -0.169240 -0.165053 -0.169364 -0.475849 -0.635253 -0.169993 0.466979 -0.448651 -0.483072 0.308507 -0.412383 -0.382453 -0.206236 0.246966 0.204671 0.245832 0.218920 0.312912 0.237094 0.265979 0.234706 0.373114 0.308860 0.293009 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F F O N C C C C C C C C C -0.169240 -0.165053 -0.169364 -0.102736 -0.033383 0.034678 0.466979 0.016101 -0.170161 0.308507 -0.175290 -0.116474 0.028470 0.246966 0.00000 -2.50353855e+00 1.33746879e+00 -8.64386022e-01 1.40181802e+02 5.48460375e+00 1.14419592e+02 -2.82618889e+00 -1.55158409e+00 6.65994810e+01 -8.4190 -0.0012 -0.0008 -0.0006 3.4795 7.1895 12.1581 31.9388 83.0985 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 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