Gaussian 09 GINC-KIMIK2080 CBGUSER 000265863 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 245.16440319999987 0 1 AuxInfo=1/0/N:19,17,15,13,11,12,10,18,16,14,9,8,7,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31FOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s11s14;s1s12;s13s16;s3s4;s18;s5;s10;s11;s12;s13;s15;s17;s2;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5427.inp" -scrdir="/scratch/" chk=000265863.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000265863 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 17 18 19 19 19 16 5 27 18 14 18 28 6 7 20 8 10 9 12 9 11 13 14 21 15 22 16 23 17 24 15 25 17 26 19 29 30 31 1.3349 1.4199 0.9838 1.2122 1.4293 1.4179 1.0222 1.5279 1.5276 1.1146 1.4276 1.3773 1.4294 1.3801 1.4692 1.3866 1.3877 1.4181 1.0974 1.4032 1.0884 1.4094 1.0895 1.407 1.088 1.4078 1.0875 1.3932 1.0893 1.5031 1.098 1.1045 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 5 14 14 18 2 2 2 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 6 6 14 8 8 15 7 7 16 9 9 17 4 4 10 11 11 14 1 1 12 13 13 16 3 3 4 18 18 18 29 29 30 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 27 18 28 28 6 7 20 7 20 20 8 10 10 9 12 12 9 11 11 8 13 13 14 21 21 15 22 22 16 23 23 17 24 24 10 15 15 14 25 25 12 17 17 16 26 26 4 19 19 29 30 31 30 31 31 110.7629 126.2869 115.4521 118.2586 113.2872 112.7232 103.1761 102.4706 112.772 112.7902 110.0387 128.2215 121.7372 110.1554 128.4531 121.3902 108.7974 120.1405 131.0599 108.4857 120.7738 130.738 117.7702 121.2008 121.0288 118.9388 121.0522 120.009 116.2433 121.8735 121.8824 118.8638 121.0924 120.0439 121.8914 117.2239 120.8847 120.5274 118.8285 120.6441 117.7466 118.334 123.9194 118.8073 120.1023 121.0904 122.5103 124.0309 113.4587 112.721 109.5926 112.6602 106.6774 108.1779 106.6661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 27 27 27 18 18 28 28 14 14 28 28 2 2 7 7 20 20 2 2 6 6 20 20 5 5 10 10 5 5 8 8 5 5 12 12 5 5 9 9 6 6 11 11 6 6 9 9 7 7 8 8 6 6 21 21 8 8 22 22 7 7 23 23 9 9 24 24 4 4 10 10 1 1 12 12 3 3 3 4 4 4 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 5 5 5 14 14 14 14 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 19 19 6 7 20 10 15 10 15 3 19 3 19 8 10 8 10 8 10 9 12 9 12 9 12 9 11 9 11 14 21 14 21 8 13 8 13 16 23 16 23 7 13 7 13 15 22 15 22 17 24 17 24 4 15 4 15 14 25 14 25 1 17 1 17 16 26 16 26 11 25 11 25 13 26 13 26 29 30 31 29 30 31 -54.7971 60.9959 -177.0426 -2.1228 177.9433 178.4608 -1.4732 0.092 -179.9007 179.4938 -0.4989 123.9171 -56.6619 2.1891 -178.3899 -119.3509 60.07 -124.3144 56.1008 -2.202 178.2132 119.3256 -60.2592 -1.4371 179.0494 179.0977 -0.4157 -179.0875 1.0635 0.2728 -179.5761 1.464 -179.0539 -178.9169 0.5652 179.2071 -1.1193 -0.3363 179.3373 -0.0158 -179.4285 179.4261 0.0134 0.253 -179.7497 -179.1361 0.8612 -0.3506 179.7052 179.0011 -0.9431 -179.9169 0.0147 -0.0677 179.8639 0.0289 -179.9306 -179.9685 0.0721 179.9696 -0.0834 0.2961 -179.757 -0.0564 -179.999 179.8885 -0.0541 179.7673 -0.274 -0.1674 179.7913 -179.7694 0.1726 0.2839 -179.7741 119.136 0.4966 -118.09 -60.8714 -179.5108 61.9026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8288 LenP2D= 27362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.62D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00700 0.00740 0.01170 0.01259 0.01373 0.01411 0.01454 0.01504 0.01564 0.01695 0.01753 0.01830 0.01979 0.02015 0.02052 0.02084 0.02091 0.02139 0.02150 0.02167 0.02184 0.02204 0.02235 0.03708 0.06190 0.06913 0.07013 0.07130 0.07506 0.13938 0.14471 0.15125 0.16000 0.16000 0.16000 0.16000 0.16004 0.16012 0.16033 0.16193 0.16318 0.20258 0.22401 0.22445 0.23078 0.23324 0.23654 0.24184 0.24481 0.24694 0.24989 0.24993 0.25010 0.28631 0.29120 0.31492 0.32180 0.33117 0.33703 0.33915 0.33936 0.34752 0.34847 0.34884 0.35010 0.35053 0.35109 0.35887 0.36111 0.38174 0.38857 0.40789 0.41672 0.41744 0.43077 0.43749 0.43986 0.44307 0.45740 0.46614 0.46882 0.48381 0.49440 0.49955 0.50879 0.54731 0.92361 RFO step: Lambda=-2.47665562D-07. 1 2 0.00057116 0.00000037 0.00000041 0.00000028 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 R27 R28 R29 R30 R31 R32 R33 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 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.66723 2.78321 1.87439 2.38934 2.68989 2.64656 1.93347 2.89565 2.89437 2.08956 2.69422 2.64665 2.69823 2.65067 2.79326 2.66535 2.66772 2.69487 2.06248 2.66436 2.06969 2.66411 2.06640 2.67481 2.06922 2.69253 2.07472 2.66046 2.06694 2.89017 2.08983 2.07702 2.08986 1.89327 2.25049 2.01044 2.02225 2.00961 2.00091 1.79071 1.78713 1.94015 1.94058 1.92094 2.22751 2.13469 1.92474 2.23801 2.12042 1.89937 2.08693 2.29676 1.89109 2.09925 2.29271 2.05782 2.13151 2.09385 2.07525 2.11789 2.09004 2.03594 2.13615 2.11107 2.07857 2.11652 2.08809 2.14535 2.04214 2.09569 2.11594 2.08396 2.08328 2.06424 2.06116 2.15777 2.07435 2.12342 2.08540 2.15676 2.14350 1.98292 1.94452 1.89321 1.94336 1.89748 1.88741 1.89687 -0.97500 1.09211 -3.08511 -0.00718 3.13134 3.13797 -0.00669 0.00203 -3.13951 3.14004 -0.00150 2.23246 -0.91946 0.04936 -3.10256 -2.02423 1.10704 -2.23807 0.91017 -0.04925 3.09899 2.02403 -1.11092 -0.03286 3.12381 3.11841 -0.00811 -3.12863 0.01839 0.00149 -3.13468 0.03232 -3.12457 -3.11539 0.01090 3.13060 -0.01967 -0.00368 3.12924 0.00037 -3.12362 3.12444 0.00044 0.00689 -3.13633 -3.11563 0.02433 -0.00871 3.13539 3.11354 -0.02555 -3.13865 0.00610 -0.00236 -3.14080 0.00061 3.14016 -3.13938 0.00017 3.13817 -0.00567 0.00512 -3.13873 -0.00023 -3.13843 3.13889 0.00069 3.13730 -0.00225 -0.00727 3.13637 -3.13614 0.00214 0.00770 -3.13720 2.10007 0.01209 -2.07442 -1.04158 -3.12956 1.06711 0.00001 0.00000 -0.00003 0.00002 0.00003 0.00008 -0.00001 0.00006 0.00007 -0.00009 0.00003 0.00007 0.00000 0.00000 0.00003 0.00004 0.00006 0.00003 -0.00001 0.00006 0.00003 0.00005 0.00005 -0.00001 0.00003 0.00002 0.00004 0.00006 0.00004 0.00002 0.00003 0.00004 0.00004 -0.00004 0.00010 -0.00005 -0.00005 0.00002 0.00002 -0.00002 -0.00005 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00006 -0.00001 -0.00005 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00006 -0.00007 0.00003 -0.00001 -0.00002 0.00004 0.00005 -0.00009 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00009 0.00008 0.00002 0.00005 -0.00010 0.00010 0.00000 0.00007 0.00007 -0.00007 -0.00005 0.00006 -0.00002 -0.00006 0.00002 0.00007 0.00006 0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00007 -0.00005 0.00002 0.00005 0.00004 0.00006 0.00006 0.00012 0.00002 0.00000 0.00003 -0.00019 0.00023 0.00002 -0.00026 0.00003 0.00008 -0.00002 -0.00010 0.00001 0.00000 0.00005 -0.00009 0.00004 0.00004 -0.00005 0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00007 0.00008 0.00002 -0.00003 0.00001 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-0.00002 0.00018 0.00019 -0.00020 0.00013 0.00006 0.00002 0.00004 0.00005 0.00002 0.00005 0.00003 0.00001 0.00015 0.00007 0.00011 0.00009 0.00005 0.00006 -0.00002 0.00007 0.00008 0.00007 -0.00003 0.00006 0.00011 0.00008 -0.00003 0.00006 -0.00014 0.00008 0.00000 -0.00002 -0.00003 -0.00016 0.00011 0.00012 0.00011 0.00002 -0.00013 0.00013 -0.00001 -0.00012 -0.00003 0.00007 -0.00004 -0.00001 0.00008 -0.00007 0.00007 0.00002 -0.00010 0.00000 0.00004 -0.00004 0.00015 -0.00006 -0.00009 -0.00004 0.00000 0.00003 -0.00004 0.00000 0.00005 -0.00006 -0.00007 0.00013 0.00004 0.00011 -0.00015 0.00007 0.00001 -0.00008 -0.00002 0.00020 -0.00019 0.00020 0.00012 0.00007 -0.00009 -0.00016 -0.00016 0.00094 0.00071 0.00082 0.00119 0.00128 0.00087 0.00096 -0.00028 -0.00010 0.00004 0.00022 -0.00087 -0.00072 -0.00073 -0.00058 -0.00083 -0.00068 0.00088 0.00060 0.00075 0.00047 0.00084 0.00057 0.00046 0.00033 0.00032 0.00018 -0.00032 -0.00005 -0.00015 0.00013 -0.00051 -0.00042 -0.00025 -0.00016 0.00036 0.00024 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-0.00035 0.00017 -0.00011 -0.00006 0.00006 0.00032 -0.00038 -0.00001 0.00026 -0.00008 0.00000 -0.00010 -0.00007 0.00072 0.00044 0.00059 0.00067 0.00080 0.00052 0.00065 -0.00034 0.00028 -0.00020 0.00043 -0.00038 -0.00030 -0.00029 -0.00021 -0.00033 -0.00025 0.00041 0.00023 0.00030 0.00012 0.00034 0.00016 0.00017 0.00018 0.00010 0.00011 -0.00016 -0.00007 -0.00008 0.00001 -0.00021 -0.00027 -0.00004 -0.00010 0.00020 0.00019 0.00000 -0.00001 0.00002 0.00009 0.00001 0.00007 -0.00001 -0.00040 0.00001 -0.00038 0.00009 0.00039 0.00001 0.00032 0.00008 -0.00005 -0.00001 -0.00014 -0.00012 -0.00028 0.00026 0.00010 -0.00022 0.00012 -0.00021 0.00013 0.00002 0.00019 -0.00027 -0.00010 0.00003 0.00019 0.00015 0.00031 0.00021 0.00004 -0.00013 -0.00030 0.00126 0.00110 0.00107 0.00064 0.00048 0.00045 2.66712 2.78315 1.87432 2.38930 2.68992 2.64678 1.93345 2.89589 2.89463 2.08928 2.69429 2.64677 2.69823 2.65066 2.79333 2.66543 2.66783 2.69492 2.06248 2.66451 2.06978 2.66427 2.06656 2.67480 2.06930 2.69256 2.07483 2.66059 2.06707 2.89026 2.08992 2.07713 2.08997 1.89304 2.25078 2.01032 2.02208 2.00965 2.00097 1.79067 1.78687 1.94026 1.94069 1.92110 2.22744 2.13460 1.92491 2.23794 2.12031 1.89933 2.08697 2.29676 1.89108 2.09926 2.29272 2.05791 2.13151 2.09376 2.07525 2.11800 2.08994 2.03622 2.13613 2.11080 2.07856 2.11663 2.08799 2.14537 2.04214 2.09567 2.11592 2.08385 2.08341 2.06431 2.06145 2.15743 2.07453 2.12331 2.08534 2.15683 2.14381 1.98255 1.94451 1.89347 1.94327 1.89749 1.88731 1.89680 -0.97428 1.09256 -3.08452 -0.00652 3.13214 3.13849 -0.00604 0.00168 -3.13923 3.13984 -0.00107 2.23208 -0.91976 0.04907 -3.10277 -2.02455 1.10679 -2.23766 0.91040 -0.04895 3.09911 2.02437 -1.11075 -0.03269 3.12399 3.11851 -0.00800 -3.12879 0.01832 0.00141 -3.13466 0.03212 -3.12483 -3.11544 0.01080 3.13079 -0.01948 -0.00369 3.12923 0.00039 -3.12353 3.12444 0.00052 0.00688 -3.13673 -3.11562 0.02396 -0.00863 3.13578 3.11355 -0.02523 -3.13857 0.00605 -0.00237 -3.14094 0.00050 3.13988 -3.13912 0.00027 3.13795 -0.00555 0.00491 -3.13860 -0.00021 -3.13824 3.13862 0.00059 3.13733 -0.00206 -0.00711 3.13668 -3.13594 0.00218 0.00757 -3.13750 2.10134 0.01320 -2.07335 -1.04093 -3.12907 1.06756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000027 0.003730 0.000571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.888096e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 17 18 19 19 19 16 5 27 18 14 18 28 6 7 20 8 10 9 12 9 11 13 14 21 15 22 16 23 17 24 15 25 17 26 19 29 30 31 1.4114 1.4728 0.9919 1.2644 1.4234 1.4005 1.0231 1.5323 1.5316 1.1057 1.4257 1.4005 1.4278 1.4027 1.4781 1.4104 1.4117 1.4261 1.0914 1.4099 1.0952 1.4098 1.0935 1.4154 1.095 1.4248 1.0979 1.4079 1.0938 1.5294 1.1059 1.0991 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 A55 5 14 14 18 2 2 2 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 6 6 14 8 8 15 7 7 16 9 9 17 4 4 10 11 11 14 1 1 12 13 13 16 3 3 4 18 18 18 29 29 30 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 27 18 28 28 6 7 20 7 20 20 8 10 10 9 12 12 9 11 11 8 13 13 14 21 21 15 22 22 16 23 23 17 24 24 10 15 15 14 25 25 12 17 17 16 26 26 4 19 19 29 30 31 30 31 31 108.4763 128.9434 115.1899 115.8665 115.1423 114.644 102.6003 102.3947 111.1623 111.1868 110.0618 127.6267 122.3088 110.2794 128.2283 121.4912 108.8259 119.5725 131.5944 108.3517 120.2781 131.3628 117.9044 122.1264 119.9685 118.9032 121.3463 119.7505 116.6505 122.3923 120.9553 119.0935 121.2676 119.6388 122.9192 117.0061 120.0744 121.2342 119.4024 119.3633 118.2725 118.0961 123.6313 118.8518 121.6632 119.4847 123.5735 122.8133 113.6132 111.4127 108.4728 111.3461 108.7179 108.1408 108.6827 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 27 27 27 18 18 28 28 14 14 28 28 2 2 7 7 20 20 2 2 6 6 20 20 5 5 10 10 5 5 8 8 5 5 12 12 5 5 9 9 6 6 11 11 6 6 9 9 7 7 8 8 6 6 21 21 8 8 22 22 7 7 23 23 9 9 24 24 4 4 10 10 1 1 12 12 3 3 3 4 4 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 5 5 5 14 14 14 14 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 19 6 7 20 10 15 10 15 3 19 3 19 8 10 8 10 8 10 9 12 9 12 9 12 9 11 9 11 14 21 14 21 8 13 8 13 16 23 16 23 7 13 7 13 15 22 15 22 17 24 17 24 4 15 4 15 14 25 14 25 1 17 1 17 16 26 16 26 11 25 11 25 13 26 13 26 29 30 31 29 30 -55.8632 62.5734 -176.7636 -0.4116 179.4128 179.7925 -0.3831 0.1161 -179.8806 179.9109 -0.0858 127.9106 -52.681 2.828 -177.7635 -115.9796 63.4289 -128.2318 52.1491 -2.822 177.5589 115.9683 -63.6508 -1.8826 178.9809 178.6717 -0.4648 -179.2572 1.0538 0.0854 -179.6037 1.852 -179.0244 -178.4989 0.6247 179.3699 -1.1269 -0.2111 179.2921 0.0212 -178.9704 179.017 0.0254 0.3947 -179.6986 -178.5124 1.3943 -0.4992 179.6446 178.3925 -1.4637 -179.8314 0.3494 -0.1354 -179.9546 0.0352 179.918 -179.873 0.0098 179.8041 -0.3251 0.2933 -179.8358 -0.0131 -179.819 179.8454 0.0395 179.754 -0.1289 -0.4164 179.7008 -179.6877 0.1225 0.4412 -179.7486 120.3253 0.693 -118.8557 -59.6779 -179.3103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 245.16440319999987 AuxInfo=1/0/N:19,17,15,13,11,12,10,18,16,14,9,8,7,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31FOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s11s14;s1s12;s13s16;s3s4;s18;s5;s10;s11;s12;s13;s15;s17;s2;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.394031 0.000000 9.918629 5.040193 0.000000 9.604877 5.537315 2.308084 0.000000 4.960989 1.419949 4.982676 5.097140 0.000000 5.948305 2.462944 4.122346 3.720146 1.527886 0.000000 3.581667 2.454701 6.357595 6.086981 1.527593 2.382430 0.000000 5.529262 3.478530 5.216866 4.217016 2.422230 1.427578 2.352354 0.000000 4.083053 3.477849 6.456066 5.666101 2.425194 2.355462 1.429423 1.469204 0.000000 7.314508 3.157925 2.792638 2.489081 2.614444 1.377296 3.737057 2.450195 3.668455 0.000000 6.648021 4.702298 5.292781 3.721055 3.734833 2.438990 3.713889 1.386636 2.599548 2.848479 0.000000 2.349472 3.148810 7.594844 7.456592 2.619254 3.740652 1.380135 3.666859 2.450131 5.069692 4.979924 0.000000 3.621213 4.704658 7.771367 6.773363 3.742141 3.716163 2.449230 2.597166 1.387686 4.979804 3.285623 2.858353 0.000000 8.196430 4.476852 2.918174 1.429318 3.863586 2.393301 4.713006 2.789257 4.236940 1.418074 2.440841 6.090875 5.357899 0.000000 7.908836 5.103231 4.306066 2.421949 4.294521 2.782448 4.703227 2.403072 3.826306 2.458109 1.403211 6.052687 4.667157 1.407789 0.000000 1.334861 4.451330 8.723420 8.299799 3.843878 4.682863 2.368841 4.196413 2.748243 6.058098 5.319648 1.409396 2.410355 6.884270 6.574105 0.000000 2.342644 5.109160 8.833836 8.044818 4.309117 4.712137 2.798285 3.828281 2.406356 6.058820 4.671077 2.473594 1.407047 6.617151 6.034248 1.393157 0.000000 10.332590 5.744626 1.212192 1.417874 5.529488 4.391752 6.753365 5.218411 6.593699 3.018573 4.973132 8.071224 7.815421 2.540101 3.770338 9.074401 8.999834 0.000000 11.811939 7.212591 2.401704 2.442657 7.032163 5.864575 8.237570 6.590384 8.005198 4.500768 6.162999 9.565059 9.175023 3.820724 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8.563082 10.091247 3.103562 5.824033 6.429887 0.000000 4.590813 5.705851 8.297458 6.904625 4.618529 4.289971 3.463274 2.962015 2.190095 5.436013 3.197913 3.967401 1.094986 5.555086 4.601463 3.423962 2.176103 8.097731 9.357406 5.282403 6.425401 2.699589 5.060585 0.000000 8.961584 6.270711 4.889992 2.628041 5.410647 3.893391 5.766237 3.423696 4.787016 3.459881 2.170972 7.117599 5.481436 2.183939 1.097892 7.555086 6.887922 4.024838 4.775192 5.938990 4.358708 2.492404 7.943580 5.160875 0.000000 2.627310 6.277974 10.051233 9.038429 5.430209 5.789111 3.912907 4.808327 3.441849 7.142409 5.511040 3.457767 2.196636 7.626797 6.910687 2.166619 1.093779 10.087117 11.464356 5.958692 7.957082 5.197880 4.346521 2.531189 7.600002 0.000000 5.592351 0.991885 5.338923 5.586217 2.019639 2.699869 2.738817 3.533007 3.555109 3.353902 4.671959 3.427757 4.712296 4.533537 5.071424 4.584678 5.145861 5.915709 7.377822 2.861983 3.407532 5.505126 3.496800 5.531373 6.101976 6.172886 0.000000 10.356261 6.500142 3.221742 1.023147 5.954621 4.498394 6.810671 4.739951 6.217759 3.382943 3.937483 8.212174 7.223089 2.076703 2.529350 8.955888 8.563130 2.063619 2.506034 6.303109 3.760334 4.613034 8.829022 7.130352 2.276805 9.413210 6.423000 0.000000 12.338346 7.736886 3.185850 2.755614 7.597153 6.342606 8.707321 6.917095 8.360126 5.013284 6.318820 10.068677 9.479489 4.128688 4.950650 10.978542 10.753611 2.190223 1.105891 7.882870 4.868740 7.053299 10.515151 9.487170 4.743816 11.660697 7.628259 2.552310 0.000000 12.601442 7.672600 2.562957 3.369837 7.622339 6.581224 8.922348 7.433008 8.817278 5.180737 7.095477 10.229935 10.065387 4.672030 5.796242 11.290660 11.253060 2.147652 1.099112 7.682985 4.702517 7.968710 10.524924 10.226748 5.823986 12.233799 7.754220 3.574643 1.791973 0.000000 12.375277 7.972361 3.177435 2.765238 7.595788 6.346946 8.722109 6.924790 8.374056 5.016653 6.326880 10.092664 9.500071 4.135782 4.958389 11.008908 10.781995 2.189400 1.105908 7.666155 4.870517 7.062011 10.541099 9.505788 4.752012 11.692788 8.066231 2.568902 1.790979 1.791593 0.000000 1.1201227 0.1654477 0.1455015 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8246 LenP2D= 27145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.83D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -882.431060513565 -882.409912470375 0.021148043190 -882.645377326614 -0.235464856239 -882.670058210862 -0.024680884248 -882.750634417347 -0.080576206485 -882.754256265025 -0.003621847678 -882.754690504890 -0.000434239865 -882.754780235222 -0.000089730332 -882.754791536057 -0.000011300835 -882.754835806317 -0.000044270260 -882.754835920747 -0.000000114430 -882.754836048140 -0.000000127393 -882.754836140567 -0.000000092427 -882.754836153357 -0.000000012791 -882.754836154115 -0.000000000758 -882.754836154149 -0.000000000034 -882.754836154143 0.000000000006 -882.754836154 17 8.794457099899e+02 -4.698750594406e+03 1.618810757491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33539215e+00 -2.06348126e+00 -4.24262251e-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 28 29 30 31 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.056920034 0.020024155 0.001512754 -0.004061942 0.031583893 -0.015199356 0.021564349 0.069742491 0.012126401 0.002534136 0.004916917 0.000876978 0.001287865 -0.012899518 0.013165953 0.017102649 -0.008498268 0.004556202 -0.014299855 -0.009751395 0.004891639 0.007516428 0.014471711 0.002656080 -0.010809049 0.010349659 0.002044505 -0.010006137 0.013226176 0.001637907 -0.003208549 -0.011191088 -0.001915368 0.005597068 0.002260378 0.000208423 0.005654383 -0.008530109 -0.001496777 -0.018608337 0.002404794 -0.000677941 0.003325960 -0.004290377 -0.000354010 -0.037426306 -0.006446802 -0.000747541 -0.001863206 -0.010288887 -0.001108548 -0.011057415 -0.069344370 -0.011966736 -0.018786524 0.005157308 0.000627323 0.000862565 -0.005718909 -0.003358112 0.001171776 -0.005700966 -0.000439667 0.001470744 -0.004671672 -0.000650709 0.002878650 0.002287842 0.000402908 -0.000111587 -0.004854039 -0.000629395 -0.005219851 -0.004421043 -0.000608055 0.004543223 0.000726168 -0.000001315 0.000167119 -0.002789508 -0.004415292 -0.002094563 0.001103830 0.000211990 0.000830914 -0.003667382 -0.004361535 0.003440333 -0.000357606 0.000004060 0.000685122 -0.004833381 0.003007236 0.069742491 0.014744144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.769121846688 -882.769167077554 -0.000045230867 -882.769166781457 0.000000296097 -882.769223430013 -0.000056648556 -882.769222704735 0.000000725278 -882.769223801813 -0.000001097078 -882.769223807365 -0.000000005552 -882.769223840138 -0.000000032774 -882.769223840589 -0.000000000451 -882.769223840714 -0.000000000125 -882.769223840715 -0.000000000001 -882.769223841 11 8.785511165585e+02 -4.664062727680e+03 1.601925940064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.273238 -18.767436 -18.747809 -14.054294 -10.018411 -9.993558 -9.967780 -9.967260 -9.926735 -9.925235 -9.924998 -9.924321 -9.924232 -9.923129 -9.922475 -9.922304 -9.919883 -9.913930 -9.910691 -1.100963 -0.961495 -0.934671 -0.874705 -0.818336 -0.783307 -0.739331 -0.709033 -0.693276 -0.688011 -0.653728 -0.634468 -0.597565 -0.563482 -0.557079 -0.540636 -0.525095 -0.496993 -0.484680 -0.461513 -0.446195 -0.440616 -0.426509 -0.417647 -0.413408 -0.409617 -0.405258 -0.398377 -0.389466 -0.388759 -0.375422 -0.363767 -0.359912 -0.354735 -0.351877 -0.336591 -0.331286 -0.321667 -0.318702 -0.309241 -0.284077 -0.281724 -0.247925 -0.240345 -0.238925 -0.223277 -0.213106 -0.191872 -0.078020 -0.067981 -0.043312 -0.037422 0.002454 0.034995 0.046740 0.050184 0.074044 0.080149 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1.387036 1.419793 1.436410 1.469683 1.648898 1.673749 1.931724 22.246200 22.400390 22.421481 22.504991 22.559146 22.579610 22.601196 22.609180 22.639918 22.662391 22.698134 22.717810 22.739064 22.784537 22.812354 31.482247 41.488325 41.534325 52.991121 37.167954 29.118515 29.117404 22.044740 15.958835 15.957620 15.956943 15.958294 15.952252 15.951831 15.955080 15.954854 15.954790 15.951821 15.953380 15.954906 15.951729 15.954909 15.952779 3.671818 2.458958 2.507689 2.103807 1.553915 1.572128 1.633505 1.632591 1.617177 1.620869 1.756403 1.637356 1.656488 1.558992 1.535401 1.836314 1.543671 1.389902 1.638162 1.763308 1.702534 1.571187 1.690040 1.115629 1.306766 1.341675 1.398329 1.370161 1.458727 1.970496 1.567955 1.128756 1.577123 1.882582 1.837811 1.366696 1.982809 1.771409 1.514867 2.235917 1.658108 2.041139 1.355942 1.242821 1.672960 2.064461 2.387844 1.603726 1.679082 1.401981 1.501758 1.965727 1.794853 1.268694 2.435433 1.687259 1.536290 1.347560 1.231881 1.468411 1.356017 1.420606 1.734148 1.366066 1.337539 1.497564 1.142275 1.574576 1.391045 1.250267 1.768648 1.808954 1.886568 1.625371 1.463111 1.296924 1.486987 1.189321 1.950532 1.429254 1.283367 1.853957 1.520684 1.286060 1.263939 1.682732 1.310474 1.742754 1.624750 1.297535 1.451862 1.431216 1.579464 1.734347 1.799482 1.778629 1.854489 1.533739 2.046405 1.613445 2.284401 1.850858 1.558161 2.590330 1.999654 1.622859 2.211701 2.127356 1.963261 1.780974 2.598775 2.375936 1.581538 1.665806 2.890995 2.364926 2.192605 1.995345 1.685719 2.057286 2.081234 2.480354 2.392607 2.289527 2.891249 2.722627 2.289735 2.577397 2.674255 2.697951 2.217122 2.287826 2.645778 2.344448 2.563723 2.662966 2.644087 2.502907 2.332343 2.938265 2.549195 3.162471 2.822106 3.062960 3.121710 2.850236 2.754942 2.925234 2.927907 2.940516 2.795864 2.940870 3.004782 2.968008 2.764776 2.534339 2.665143 2.598998 3.176429 2.838770 2.835063 2.860992 2.904426 2.745359 2.816629 2.972510 2.876958 2.879858 3.217745 2.917416 3.550505 2.959318 3.202746 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0.48028 0.02871 -0.01744 0.42167 -0.39661 -0.29929 -0.38953 -0.49356 0.36269 0.43237 0.61064 0.36295 -0.37584 0.09096 0.26591 -1.91051 -0.77511 0.54778 0.46632 -0.32032 -0.22604 -0.37147 -0.05084 0.22380 -0.29681 0.24349 0.08120 0.13064 -0.25172 0.25570 0.09204 -0.06662 0.08686 0.03412 -0.13291 0.00042 -0.03072 -0.10424 -0.01942 0.01445 0.00808 -0.01529 -0.12671 -0.01021 -0.00301 0.00424 0.00109 0.00150 -0.00085 -0.00067 -0.00227 0.00314 -0.00215 -0.00754 -0.00008 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13099 0.86133 1.02578 0.91644 1.13059 1.38995 1.39549 0.36293 0.48297 0.50905 1.13240 0.85942 0.95123 0.90740 1.35068 1.09307 0.98171 0.55934 0.39003 0.20181 1.13252 0.85919 0.97402 0.86422 1.30753 1.05654 1.01276 0.42301 0.23982 0.38208 1.15915 0.83111 0.82403 0.74967 0.96852 0.98826 1.16138 0.13213 0.15561 0.48066 1.17439 0.81391 0.73372 0.64813 0.88056 0.81799 0.86979 0.10416 0.09819 0.18174 1.17437 0.81366 0.75050 0.45201 0.92845 0.89678 0.76857 -0.11914 -0.10377 0.22049 1.17438 0.81372 0.75233 0.43125 0.91306 0.90772 0.76958 -0.06992 -0.12946 0.21467 1.17432 0.81374 0.75087 0.46000 0.90470 0.92418 0.78874 -0.06838 -0.16381 0.21475 1.17433 0.81374 0.75150 0.46103 0.91377 0.91628 0.78334 -0.07068 -0.15932 0.21451 1.17431 0.81391 0.74468 0.61858 0.92478 0.94671 0.76579 0.11768 0.21205 0.22119 1.17435 0.81403 0.74847 0.55087 0.91562 0.93712 0.76863 0.09371 0.14452 0.23864 1.17430 0.81403 0.74571 0.59115 0.91210 0.94867 0.78326 0.13438 0.21897 0.23611 1.17436 0.81405 0.74902 0.55045 0.90792 0.94193 0.76832 0.03949 0.17571 0.24147 1.17439 0.81408 0.76503 0.30658 0.80796 0.95123 0.80846 -0.10572 -0.24212 0.19352 1.17434 0.81409 0.74576 0.56457 0.92429 0.90531 0.79555 0.18025 0.11389 0.26423 1.17454 0.81397 0.78094 0.32257 0.70361 0.93651 0.84096 0.00455 -0.11922 0.19362 1.17435 0.81413 0.75008 0.55010 0.93904 0.90467 0.78383 0.12501 0.09025 0.25065 1.17458 0.81419 0.79391 0.24749 0.90000 0.83613 0.73191 0.06495 0.06240 0.16195 1.17419 0.81430 0.72470 0.72668 0.86753 0.94692 0.92520 0.15559 0.26290 0.20190 0.51024 0.23284 0.50262 0.16086 0.51584 0.24295 0.50796 0.20561 0.51529 0.24048 0.51542 0.26413 0.50958 0.23520 0.48717 0.17192 0.49799 0.19109 0.50508 0.25835 0.50470 0.22390 0.50494 0.25728 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 28 29 30 31 F O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.205525 -0.427082 -0.251699 -0.450502 -0.322582 0.218083 0.222659 0.200886 0.201491 -0.539670 -0.385967 -0.558687 -0.362700 0.526586 -0.482282 0.347947 -0.382117 0.212495 -0.799889 0.256914 0.336518 0.241208 0.286431 0.244229 0.220453 0.255217 0.340914 0.310919 0.236569 0.271401 0.237781 0.00000 -1.36177589e+00 -2.30584276e+00 -4.09505035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4613 -5.8609 -1.0409 6.8858 -102.0993 -108.7168 -109.2143 11.4609 1.5553 0.5957 4.5775 -2.0400 -2.5375 11.4609 1.5553 0.5957 -184.0262 -63.1704 -15.2940 35.3104 -105.8823 -16.2712 11.7400 12.5897 -8.4414 5.1093 -7152.9254 -1231.5446 -153.5278 94.7998 35.6239 35.5641 -7.1895 19.8799 -37.7224 -1418.0534 -1292.3148 -220.5386 -6.0665 17.4519 6.0671 0 -882.7692238 9.704E-9 4.315E-5 3.4032407,-1.5167034,-1.8865373,8.5209169,1.1563019,0.4428892 C01 [X(C15H12F1N1O2)] -1.3617759 -2.3058428 -0.409505 @ 0.000006865 0.000018723 -0.000004324 0.000017671 0.000025907 -0.000023419 0.000012396 0.000014590 0.000038632 0.000023115 -0.000035704 0.000017216 -0.000028881 0.000170652 0.000076921 0.000068015 -0.000043181 -0.000010837 -0.000003469 -0.000050363 0.000001177 -0.000024744 -0.000004422 -0.000002707 0.000020988 0.000052517 0.000011606 -0.000018975 0.000015670 0.000013374 0.000046894 -0.000013996 0.000025792 -0.000103849 -0.000091799 -0.000017989 0.000038356 -0.000032003 0.000011669 -0.000006755 -0.000023354 -0.000005420 -0.000056801 0.000032794 -0.000000078 0.000159105 0.000042000 0.000015031 -0.000125090 -0.000016136 0.000007548 -0.000052926 0.000092803 -0.000080858 0.000032313 -0.000007389 0.000005166 0.000000532 -0.000026967 -0.000091084 -0.000004780 -0.000008642 -0.000007091 -0.000002101 -0.000032974 -0.000014385 0.000029150 0.000047335 0.000005459 0.000008793 -0.000029448 -0.000013011 -0.000010081 -0.000041011 -0.000010538 0.000035429 -0.000028258 -0.000005384 -0.000012865 -0.000014189 0.000037307 -0.000000340 0.000010101 0.000014102 -0.000001643 -0.000027494 -0.000020056 -0.000034878 0.000023699 -0.000001504 -0.000011440 -0.000019460 0.000027685 245.16440319999987 AuxInfo=1/0/N:19,17,15,13,11,12,10,18,16,14,9,8,7,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31FOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s11s14;s1s12;s13s16;s3s4;s18;s5;s10;s11;s12;s13;s15;s17;s2;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000265863 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.16440319999987 0 1 AuxInfo=1/0/N:19,17,15,13,11,12,10,18,16,14,9,8,7,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31FOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s11s14;s1s12;s13s16;s3s4;s18;s5;s10;s11;s12;s13;s15;s17;s2;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28864.inp" -scrdir="/scratch/" chk=000265863-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 000265863 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000178 0.000047 0.028000 0.005329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.276349e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1300.8164079888 214 504 214 67 67 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 31 31 31 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 0 0 0 0 245.16440319999987 AuxInfo=1/0/N:19,17,15,13,11,12,10,18,16,14,9,8,7,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31FOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s11s14;s1s12;s13s16;s3s4;s18;s5;s10;s11;s12;s13;s15;s17;s2;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.512657 0.000000 10.167349 5.154108 0.000000 9.749674 5.599689 2.349164 0.000000 5.056677 1.472812 5.132931 5.128336 0.000000 6.057279 2.536699 4.272146 3.750863 1.532312 0.000000 3.682953 2.529096 6.512169 6.123885 1.531634 2.387761 0.000000 5.646407 3.573872 5.360031 4.251735 2.424760 1.425717 2.356394 0.000000 4.192567 3.574626 6.611559 5.709202 2.429116 2.361698 1.427841 1.478128 0.000000 7.443177 3.208379 2.913747 2.503225 2.632475 1.400546 3.763208 2.475619 3.701217 0.000000 6.793706 4.814332 5.410632 3.737950 3.757150 2.450892 3.743052 1.410444 2.634813 2.870711 0.000000 2.421710 3.206020 7.765849 7.514418 2.640499 3.767469 1.402676 3.694515 2.469539 5.114965 5.033512 0.000000 3.710495 4.818600 7.951903 6.845064 3.766206 3.747778 2.462562 2.633552 1.411696 5.039720 3.347344 2.872449 0.000000 8.346352 4.548293 2.994893 1.423427 3.891061 2.421699 4.751677 2.830502 4.285851 1.426066 2.470093 6.150992 5.436838 0.000000 8.053499 5.194617 4.395012 2.428613 4.313811 2.795545 4.730980 2.428895 3.862349 2.469868 1.409917 6.104447 4.733046 1.424824 0.000000 1.411438 4.523369 8.902932 8.370064 3.868361 4.716995 2.393529 4.237027 2.781219 6.114041 5.389110 1.409786 2.430786 6.959496 6.642386 0.000000 2.417823 5.209375 9.018477 8.119731 4.336573 4.747643 2.819874 3.869112 2.437119 6.120490 4.739460 2.483560 1.415447 6.698511 6.105268 1.407855 0.000000 10.522816 5.844673 1.264386 1.400500 5.623079 4.473937 6.843036 5.285409 6.674809 3.080617 5.004625 8.182982 7.918042 2.548253 3.777578 9.189588 9.110863 0.000000 12.016863 7.347032 2.456340 2.452846 7.149677 5.961656 8.342893 6.660687 8.091350 4.582433 6.184351 9.695259 9.276650 3.840277 4.837998 10.668934 10.520198 1.529412 0.000000 5.364465 2.025435 5.172908 5.433853 1.105748 2.189525 2.189235 3.150527 3.154724 3.005883 4.409436 3.017345 4.419264 4.308114 4.859365 4.293421 4.884105 5.781109 7.293820 0.000000 7.963268 3.128853 2.205171 2.756133 2.930827 2.185976 4.316515 3.472418 4.545224 1.091419 3.962073 5.561095 5.932996 2.186278 3.457825 6.709215 6.899533 2.797912 4.319160 3.079045 0.000000 6.870837 5.704491 6.440467 4.600838 4.614384 3.454717 4.291545 2.189999 2.966438 3.965844 1.095234 5.434569 3.200749 3.457369 2.172540 5.513027 4.609262 5.935116 7.001306 5.277584 5.057148 0.000000 2.658392 3.135004 7.995530 8.050596 2.949622 4.331906 2.192396 4.547061 3.472727 5.571406 5.934175 1.093493 3.965705 6.752769 6.891496 2.183831 3.467749 8.563082 10.091247 3.103562 5.824032 6.429887 0.000000 4.590813 5.705851 8.297458 6.904625 4.618529 4.289971 3.463274 2.962015 2.190095 5.436013 3.197912 3.967401 1.094986 5.555086 4.601463 3.423962 2.176103 8.097731 9.357405 5.282403 6.425400 2.699589 5.060585 0.000000 8.961584 6.270711 4.889993 2.628041 5.410647 3.893390 5.766236 3.423696 4.787016 3.459881 2.170972 7.117599 5.481436 2.183939 1.097892 7.555086 6.887921 4.024839 4.775192 5.938990 4.358708 2.492403 7.943580 5.160874 0.000000 2.627310 6.277974 10.051233 9.038429 5.430209 5.789111 3.912908 4.808327 3.441849 7.142410 5.511040 3.457767 2.196636 7.626797 6.910688 2.166619 1.093779 10.087118 11.464356 5.958692 7.957082 5.197880 4.346521 2.531189 7.600001 0.000000 5.592351 0.991886 5.338923 5.586218 2.019638 2.699868 2.738817 3.533006 3.555108 3.353902 4.671959 3.427757 4.712296 4.533537 5.071424 4.584677 5.145861 5.915708 7.377822 2.861982 3.407532 5.505125 3.496800 5.531373 6.101976 6.172886 0.000000 10.356261 6.500142 3.221743 1.023147 5.954621 4.498394 6.810671 4.739952 6.217759 3.382944 3.937484 8.212175 7.223089 2.076703 2.529350 8.955889 8.563130 2.063619 2.506033 6.303110 3.760334 4.613034 8.829022 7.130352 2.276806 9.413211 6.423000 0.000000 12.338347 7.736886 3.185850 2.755614 7.597153 6.342606 8.707322 6.917095 8.360126 5.013284 6.318820 10.068677 9.479490 4.128688 4.950651 10.978542 10.753611 2.190223 1.105891 7.882870 4.868741 7.053299 10.515151 9.487170 4.743816 11.660698 7.628259 2.552310 0.000000 12.601442 7.672599 2.562957 3.369836 7.622339 6.581224 8.922347 7.433008 8.817278 5.180737 7.095477 10.229936 10.065387 4.672030 5.796242 11.290660 11.253059 2.147652 1.099112 7.682985 4.702516 7.968710 10.524924 10.226747 5.823986 12.233799 7.754219 3.574643 1.791973 0.000000 12.375277 7.972360 3.177435 2.765237 7.595788 6.346946 8.722109 6.924790 8.374056 5.016653 6.326880 10.092665 9.500071 4.135781 4.958389 11.008908 10.781995 2.189399 1.105908 7.666155 4.870517 7.062011 10.541099 9.505788 4.752013 11.692788 8.066230 2.568902 1.790979 1.791594 0.000000 C15H12FNO2 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 0 0 0 0 245.16440319999987 AuxInfo=1/0/N:19,17,15,13,11,12,10,18,16,14,9,8,7,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31FOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s6;s8;s7;s9;s4s10;s11s14;s1s12;s13s16;s3s4;s18;s5;s10;s11;s12;s13;s15;s17;s2;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1201226 0.1654477 0.1455015 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= 9591 NPrTT= 49890 LenC2= 8246 LenP2D= 27145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.83D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -882.455664927855 -882.375369258492 0.080295669364 -882.649050916579 -0.273681658088 -882.683893028274 -0.034842111694 -882.763331207816 -0.079438179542 -882.768489135679 -0.005157927863 -882.769067360831 -0.000578225152 -882.769154223846 -0.000086863015 -882.769172091236 -0.000017867390 -882.769238698208 -0.000066606972 -882.769238705953 -0.000000007745 -882.769238959068 -0.000000253116 -882.769239053454 -0.000000094386 -882.769239074085 -0.000000020631 -882.769239075781 -0.000000001696 -882.769239075817 -0.000000000036 -882.769239075859 -0.000000000042 -882.769239076 17 8.785510468035e+02 -4.664062529578e+03 1.601925835710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604934. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 8.36D+02 2.19D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 1.60D+02 3.13D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 9.01D-01 7.32D-02. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 6.46D-04 2.76D-03. 76 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 1.38D-07 2.82D-05. 16 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 1.45D-11 4.09D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 3.33D-15 8.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 466 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.715 2.762 177.779 -0.556 6.323 81.763 560.240 7.108 408.146 -0.502 22.575 130.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2107.800S Sun Mar 4 17:31:51 2018 -24.27324 -18.76743 -18.74781 -14.05430 -10.01841 -9.99356 -9.96778 -9.96726 -9.92674 -9.92524 -9.92500 -9.92432 -9.92423 -9.92313 -9.92248 -9.92230 -9.91988 -9.91393 -9.91069 -1.10096 -0.96150 -0.93467 -0.87471 -0.81834 -0.78331 -0.73933 -0.70903 -0.69328 -0.68801 -0.65373 -0.63447 -0.59757 -0.56348 -0.55708 -0.54064 -0.52510 -0.49699 -0.48468 -0.46151 -0.44620 -0.44062 -0.42651 -0.41765 -0.41341 -0.40962 -0.40526 -0.39838 -0.38947 -0.38876 -0.37542 -0.36377 -0.35991 -0.35474 -0.35188 -0.33659 -0.33129 -0.32167 -0.31870 -0.30924 -0.28408 -0.28172 -0.24792 -0.24034 -0.23892 -0.22328 -0.21311 -0.19187 -0.07802 -0.06798 -0.04331 -0.03742 0.00245 0.03499 0.04674 0.05018 0.07404 0.08015 0.09312 0.10041 0.11318 0.12209 0.12344 0.12810 0.13430 0.13563 0.14976 0.15109 0.16672 0.17001 0.17399 0.17720 0.19326 0.19681 0.20343 0.21790 0.22706 0.24201 0.24285 0.25180 0.25558 0.25613 0.26494 0.26845 0.27103 0.27842 0.29248 0.29798 0.30206 0.31416 0.31822 0.31887 0.32273 0.33918 0.34241 0.34686 0.35627 0.36352 0.37080 0.37354 0.37473 0.37874 0.38196 0.39057 0.39654 0.40791 0.40973 0.41489 0.41589 0.43659 0.44411 0.45264 0.46538 0.48690 0.49234 0.50511 0.51262 0.51402 0.52069 0.52984 0.53820 0.55303 0.58903 0.59324 0.59807 0.61137 0.62538 0.63472 0.64813 0.65679 0.69375 0.70880 0.71166 0.73454 0.74751 0.76263 0.77124 0.80032 0.81698 0.82022 0.83819 0.85472 0.88888 0.90098 0.90221 0.92460 0.92833 0.94466 0.95199 0.95913 0.96955 0.99105 0.99821 1.00774 1.03375 1.04058 1.06817 1.07735 1.10888 1.12933 1.14053 1.16168 1.18125 1.19385 1.21437 1.21684 1.23540 1.30249 1.37968 1.38704 1.41978 1.43641 1.46967 1.64890 1.67375 1.93173 22.24620 22.40039 22.42148 22.50499 22.55914 22.57961 22.60119 22.60918 22.63992 22.66239 22.69813 22.71781 22.73906 22.78454 22.81235 31.48225 41.48833 41.53432 52.99112 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 28 29 30 31 F O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.205527 -0.427077 -0.251694 -0.450504 -0.322548 0.218053 0.222600 0.200897 0.201433 -0.539602 -0.385958 -0.558660 -0.362677 0.526544 -0.482296 0.347967 -0.382130 0.212479 -0.799890 0.256919 0.336507 0.241208 0.286440 0.244235 0.220462 0.255227 0.340913 0.310925 0.236572 0.271398 0.237784 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F O O N C C C C C C C C C C C C C C C -0.205527 -0.086164 -0.251694 -0.139579 -0.065629 0.218053 0.222600 0.200897 0.201433 -0.203095 -0.144750 -0.272220 -0.118442 0.526544 -0.261834 0.347967 -0.126903 0.212479 -0.054136 0.00000 -1.38570153e+00 2.30313937e+00 3.38235944e-01 3.20715042e+02 2.76194673e+00 1.77778609e+02 -5.55581541e-01 6.32309836e+00 8.17626832e+01 -76.5513 -6.6440 -3.0005 -0.0004 -0.0003 0.0008 1.2143 34.3301 55.5491 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 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|A|A|A|A|A|A|A|A|A|A|A|A -76.5509 34.3297 55.5485 85.1077 92.8367 119.3155 131.8519 159.7846 177.9490 233.8065 260.5280 278.3503 321.2190 359.2535 364.9987 378.4113 395.9784 412.0673 448.7756 467.1902 515.9751 539.5320 557.2695 571.8794 590.7552 607.5523 622.6870 644.2331 670.5712 704.5581 723.7490 747.2003 774.9249 793.6027 821.6293 833.1582 883.0111 898.4247 927.8674 942.1677 944.7761 946.5193 955.5522 976.2037 988.0806 1004.4240 1030.4803 1093.4360 1119.1353 1130.0453 1148.8258 1192.2238 1199.5541 1206.4211 1220.1981 1235.4116 1261.8225 1277.7154 1301.2602 1354.6080 1365.4443 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