Gaussian 09 GINC-KIMIK2027 CBGUSER 000209185 EM64L-G09RevD.01 12-Nov-2017 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 239.10710959999983 0 1 AuxInfo=1/0/N:17,15,12,13,11,8,9,10,16,14,1,2,3,7,6,5,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:27FFFOOO1NC3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;;s7;s4s9;s8s9;s8;s10s12;s1s2s3s8;s5;s4s5s6;s15;s11;s12;s13;s7;s7;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-304.inp" -scrdir="/scratch/" chk=000209185.chk nprocshared=4 mem=7GB #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 000209185 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 19 19 19 16 16 16 14 12 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 12 12 13 15 15 15 17 17 17 14 14 14 10 16 15 16 16 9 21 22 11 12 14 10 11 13 18 13 19 20 17 23 24 25 26 27 1.3452 1.3433 1.3444 1.4074 1.3895 1.4768 1.3627 1.2032 1.4076 1.0101 1.0151 1.3996 1.3996 1.508 1.425 1.4077 1.3888 1.0906 1.4001 1.0913 1.0946 1.5097 1.1076 1.104 1.0977 1.1023 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 15 9 9 21 11 11 12 7 7 10 4 4 9 8 8 9 8 8 13 10 10 12 1 1 1 2 2 3 5 5 5 17 17 23 4 4 5 15 15 15 25 25 26 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 16 21 22 22 12 14 14 10 11 11 9 13 13 9 18 18 13 19 19 12 20 20 2 3 8 3 8 8 17 23 24 23 24 24 5 6 6 25 26 27 26 27 27 118.7688 115.6835 116.346 115.6375 112.7328 121.3855 120.3927 118.2215 120.8773 121.4592 117.4957 112.9604 124.2708 122.6184 119.9074 121.0863 118.9956 119.8221 121.0043 119.1735 118.7475 120.6164 120.6309 103.3525 103.788 113.9977 103.4898 116.6095 114.0701 110.3378 99.0967 108.3414 113.6866 113.2534 111.1161 104.3386 127.1875 128.442 111.4652 111.5934 111.8642 107.137 107.4923 107.0211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 16 16 16 15 15 21 21 22 22 12 12 14 14 11 11 14 14 11 11 11 12 12 12 7 7 11 11 7 7 10 10 4 4 9 9 8 8 19 19 5 5 5 23 23 23 24 24 24 4 4 4 4 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 10 10 16 16 15 15 15 16 16 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 9 13 5 6 17 23 24 4 6 10 11 10 11 9 18 9 18 13 19 13 19 1 2 3 1 2 3 4 13 4 13 8 18 8 18 12 20 12 20 10 20 10 20 25 26 27 25 26 27 25 26 27 -145.3846 38.9812 171.7402 -10.1876 71.9202 -168.5255 -52.5838 179.4847 1.4456 -154.5134 30.3135 -18.7891 166.0377 0.0773 178.874 -179.737 -0.9402 0.7176 -179.3549 -179.4642 0.4632 -122.505 -2.123 118.5098 57.675 178.0569 -61.3102 10.7642 -173.5191 -173.8771 1.8397 174.0293 -4.7926 -1.3007 179.8774 174.1429 -6.6866 -1.0836 178.087 -0.2177 -179.3881 179.8536 0.6831 170.4757 -69.779 50.0915 60.1882 179.9336 -60.196 -67.8865 51.8588 171.7293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6386 LenP2D= 21066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.73D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00520 0.00661 0.00673 0.00992 0.01469 0.01549 0.01637 0.01814 0.01890 0.02020 0.02041 0.02084 0.02107 0.02154 0.02204 0.02334 0.05148 0.05670 0.05683 0.05910 0.10252 0.10571 0.10757 0.11670 0.13793 0.15651 0.15891 0.16000 0.16003 0.16008 0.16028 0.16061 0.16146 0.22341 0.22716 0.23496 0.24394 0.24792 0.24920 0.24998 0.25027 0.25047 0.25158 0.25279 0.27181 0.28493 0.31542 0.32880 0.33276 0.33445 0.33825 0.33957 0.34210 0.34661 0.34777 0.35505 0.37382 0.40132 0.41062 0.41742 0.43505 0.44420 0.45053 0.45256 0.45537 0.45945 0.46177 0.47011 0.51264 0.55815 0.56110 0.56653 0.71349 0.97952 RFO step: Lambda=-3.97508116D-08. 1 2 3 0.00145892 0.00000169 0.00000000 0.00000268 0.00000258 0.00000258 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 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 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 2.68981 2.67392 2.69301 2.70361 2.63033 2.83754 2.60242 2.35915 2.61757 1.91816 1.92145 2.66340 2.67321 2.83347 2.70351 2.68213 2.65686 2.06760 2.66708 2.06596 2.06066 2.88989 2.08043 2.08643 2.08952 2.08408 2.08508 2.16856 2.01126 2.11085 2.08324 2.08907 2.11711 2.09589 2.07016 2.09263 2.13919 2.05136 1.94324 2.20442 2.13552 2.09861 2.09635 2.08823 2.08416 2.10617 2.09286 2.07961 2.09611 2.10746 1.85314 1.83232 1.96827 1.85043 1.97947 1.96855 1.93526 1.79530 1.89258 1.96035 1.94878 1.92481 1.84209 2.22665 2.21441 1.90966 1.93862 1.93653 1.88548 1.88742 1.90470 -3.12576 0.01686 -3.14022 -0.00725 1.44319 -2.74090 -0.70226 -3.11575 0.03439 -3.13832 0.00375 -0.00246 3.13962 -0.00004 -3.14052 -3.13473 0.00797 -0.00070 3.13922 3.13409 -0.00917 -2.15691 -0.04967 2.05421 0.99140 3.09864 -1.08067 -0.00169 3.13892 3.13945 -0.00313 -3.14018 0.00031 0.00188 -3.14082 -3.14028 0.00096 0.00245 -3.13950 -0.00048 3.14147 -3.14041 0.00154 3.04725 -1.15588 0.96609 1.04939 3.12944 -1.03178 -1.12332 0.95674 3.07870 -0.00001 -0.00002 -0.00001 0.00003 0.00006 0.00002 -0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00009 0.00002 0.00007 0.00002 -0.00008 -0.00014 -0.00008 -0.00006 -0.00006 0.00000 0.00001 -0.00003 0.00002 0.00004 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00006 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00007 0.00016 -0.00006 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00004 -0.00008 0.00008 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00005 0.00005 0.00002 0.00005 -0.00008 0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 0.00002 0.00006 0.00001 0.00001 -0.00002 0.00010 0.00006 -0.00001 -0.00004 -0.00005 -0.00005 -0.00128 -0.00133 0.00102 0.00106 0.00022 0.00017 0.00021 0.00061 0.00058 0.00016 0.00016 0.00010 0.00010 -0.00019 -0.00018 -0.00007 -0.00006 0.00008 0.00012 -0.00003 0.00001 -0.00047 -0.00046 -0.00045 -0.00035 -0.00035 -0.00034 0.00001 0.00006 0.00001 0.00006 0.00012 0.00011 0.00012 0.00011 -0.00011 -0.00039 -0.00016 -0.00044 0.00009 0.00038 0.00005 0.00033 -0.00041 -0.00036 -0.00040 -0.00035 -0.00030 -0.00034 -0.00044 -0.00039 -0.00043 0.00002 0.00001 0.00003 0.00005 0.00010 0.00001 -0.00003 0.00001 0.00001 0.00005 0.00004 -0.00001 0.00000 0.00005 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00000 0.00000 0.00005 -0.00003 0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00011 0.00002 -0.00005 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00003 -0.00003 -0.00001 0.00006 0.00001 -0.00005 0.00003 0.00000 0.00005 -0.00005 -0.00006 -0.00001 0.00008 0.00010 -0.00004 -0.00005 0.00002 0.00000 -0.00002 -0.00054 -0.00024 0.00079 0.00099 0.00016 0.00014 0.00007 0.00037 0.00017 -0.00051 -0.00044 -0.00015 -0.00008 0.00024 0.00017 0.00032 0.00026 -0.00022 -0.00031 -0.00030 -0.00039 -0.00142 -0.00141 -0.00143 -0.00134 -0.00133 -0.00135 0.00027 -0.00002 0.00020 -0.00008 -0.00015 -0.00009 -0.00008 -0.00002 -0.00023 -0.00004 0.00010 0.00029 0.00006 -0.00014 0.00014 -0.00006 -0.00042 -0.00036 -0.00045 -0.00036 -0.00030 -0.00039 -0.00033 -0.00027 -0.00037 -0.00005 -0.00007 -0.00006 0.00008 0.00018 0.00004 -0.00011 -0.00013 -0.00007 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00003 0.00005 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00012 0.00012 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00004 -0.00005 0.00006 0.00002 -0.00008 -0.00003 0.00000 0.00003 0.00000 -0.00009 0.00000 -0.00002 0.00007 0.00001 -0.00006 0.00000 0.00006 0.00020 0.00001 -0.00006 -0.00002 -0.00005 -0.00007 -0.00182 -0.00157 0.00181 0.00205 0.00038 0.00031 0.00029 0.00098 0.00075 -0.00035 -0.00028 -0.00005 0.00002 0.00005 0.00000 0.00025 0.00019 -0.00014 -0.00019 -0.00034 -0.00038 -0.00189 -0.00187 -0.00188 -0.00169 -0.00168 -0.00169 0.00028 0.00004 0.00021 -0.00003 -0.00003 0.00002 0.00004 0.00009 -0.00034 -0.00043 -0.00007 -0.00015 0.00015 0.00023 0.00019 0.00028 -0.00083 -0.00072 -0.00085 -0.00071 -0.00060 -0.00073 -0.00077 -0.00066 -0.00079 2.68976 2.67385 2.69295 2.70368 2.63051 2.83758 2.60231 2.35903 2.61751 1.91814 1.92144 2.66338 2.67322 2.83349 2.70353 2.68213 2.65683 2.06760 2.66709 2.06595 2.06065 2.88988 2.08041 2.08643 2.08953 2.08407 2.08509 2.16859 2.01131 2.11083 2.08323 2.08911 2.11708 2.09590 2.07019 2.09264 2.13920 2.05135 1.94313 2.20455 2.13551 2.09864 2.09634 2.08821 2.08416 2.10613 2.09289 2.07962 2.09615 2.10741 1.85320 1.83234 1.96819 1.85041 1.97947 1.96857 1.93527 1.79522 1.89259 1.96033 1.94885 1.92483 1.84203 2.22665 2.21447 1.90986 1.93864 1.93647 1.88546 1.88737 1.90463 -3.12758 0.01529 -3.13841 -0.00520 1.44358 -2.74059 -0.70197 -3.11477 0.03513 -3.13867 0.00347 -0.00251 3.13963 0.00001 -3.14053 -3.13449 0.00816 -0.00084 3.13903 3.13375 -0.00955 -2.15879 -0.05154 2.05233 0.98970 3.09696 -1.08236 -0.00141 3.13896 3.13966 -0.00316 -3.14021 0.00033 0.00192 -3.14073 -3.14062 0.00053 0.00238 -3.13965 -0.00033 -3.14148 -3.14022 0.00181 3.04642 -1.15660 0.96524 1.04867 3.12884 -1.03251 -1.12410 0.95607 3.07791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000011 0.006585 0.001459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.217612e-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 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 12 12 13 15 15 15 17 17 17 14 14 14 10 16 15 16 16 9 21 22 11 12 14 10 11 13 18 13 19 20 17 23 24 25 26 27 1.4234 1.415 1.4251 1.4307 1.3919 1.5016 1.3771 1.2484 1.3852 1.015 1.0168 1.4094 1.4146 1.4994 1.4306 1.4193 1.4059 1.0941 1.4114 1.0933 1.0905 1.5293 1.1009 1.1041 1.1057 1.1028 1.1034 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 10 15 9 9 21 11 11 12 7 7 10 4 4 9 8 8 9 8 8 13 10 10 12 1 1 1 2 2 3 5 5 5 17 17 23 4 4 5 15 15 15 25 25 26 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 16 21 22 22 12 14 14 10 11 11 9 13 13 9 18 18 13 19 19 12 20 20 2 3 8 3 8 8 17 23 24 23 24 24 5 6 6 25 26 27 26 27 27 124.2495 115.2368 120.9431 119.3611 119.695 121.3015 120.0857 118.6116 119.8991 122.5664 117.5345 111.3396 126.3042 122.3562 120.2412 120.1118 119.647 119.4133 120.6746 119.9121 119.1531 120.0981 120.7488 106.177 104.9841 112.7736 106.022 113.4152 112.7895 110.8825 102.8634 108.437 112.3199 111.6567 110.2837 105.5438 127.5778 126.8764 109.4157 111.075 110.9549 108.0301 108.1413 109.1314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 10 10 16 16 16 15 15 21 21 22 22 12 12 14 14 11 11 14 14 11 11 11 12 12 12 7 7 11 11 7 7 10 10 4 4 9 9 8 8 19 19 5 5 5 23 23 23 24 24 4 4 4 4 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 10 10 16 16 15 15 15 16 16 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 9 13 5 6 17 23 24 4 6 10 11 10 11 9 18 9 18 13 19 13 19 1 2 3 1 2 3 4 13 4 13 8 18 8 18 12 20 12 20 10 20 10 20 25 26 27 25 26 27 25 26 -179.093 0.966 -179.9214 -0.4154 82.6888 -157.042 -40.2366 -178.519 1.9703 -179.8126 0.2148 -0.1408 179.8867 -0.0021 -179.9385 -179.6069 0.4566 -0.0403 179.8641 179.5702 -0.5254 -123.5816 -2.8457 117.6976 56.803 177.539 -61.9177 -0.0969 179.8468 179.8769 -0.1793 -179.9191 0.0176 0.1077 -179.9556 -179.9248 0.0548 0.1402 -179.8802 -0.0274 -180.0069 -179.9325 0.088 174.5945 -66.2269 55.3527 60.1254 179.304 -59.1164 -64.3617 54.8169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.10710959999983 AuxInfo=1/0/N:17,15,12,13,11,8,9,10,16,14,1,2,3,7,6,5,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:27FFFOOO1NC3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;;s7;s4s9;s8s9;s8;s10s12;s1s2s3s8;s5;s4s5s6;s15;s11;s12;s13;s7;s7;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.109166 0.000000 2.116383 2.110519 0.000000 6.316442 6.380573 6.366432 0.000000 8.400164 8.506201 8.319520 2.173835 0.000000 7.088246 7.481771 6.791446 2.323694 2.311622 0.000000 5.897946 5.111600 5.821189 2.707979 4.398282 4.732001 0.000000 2.394550 2.427579 2.394856 4.163565 6.253219 5.095279 3.725272 0.000000 4.682527 4.225760 4.661639 2.361342 4.437406 4.119341 1.407562 2.430099 0.000000 4.959510 5.036619 4.968937 1.407367 3.502774 2.814239 2.463847 2.764084 1.424990 0.000000 3.492528 2.818139 3.467140 3.652603 5.770145 5.102764 2.455852 1.399600 1.407742 2.421697 0.000000 2.965188 3.688512 2.993792 3.721424 5.633581 4.133362 4.234226 1.399610 2.830523 2.399872 2.440932 0.000000 4.287073 4.848970 4.313492 2.471972 4.264444 2.825608 3.744673 2.422444 2.468375 1.388791 2.824905 1.400100 0.000000 1.345220 1.343261 1.344401 5.670877 7.756503 6.489843 4.977714 1.508032 3.815867 4.271747 2.523627 2.495846 3.789404 0.000000 9.578571 9.774824 9.381302 3.560096 1.476756 2.778250 5.799866 7.466198 5.810898 4.784673 7.100085 6.702416 5.321893 8.946169 0.000000 7.186400 7.398074 7.048147 1.389501 1.362715 1.203234 3.922345 5.067854 3.572518 2.407011 4.775944 4.339565 2.965864 6.551252 2.404609 0.000000 9.964222 9.984379 9.442508 4.212618 2.451451 3.106509 6.105804 7.754675 6.164571 5.245278 7.387788 7.043379 5.756103 9.183547 1.509673 3.025179 0.000000 3.757750 2.492442 3.706094 4.516219 6.585732 6.102727 2.683848 2.173566 2.158572 3.413108 1.090558 3.431602 3.915411 2.750272 7.947682 5.697829 8.188305 0.000000 2.836422 4.033022 2.882644 4.616255 6.374309 4.622432 5.324835 2.173352 3.921804 3.386910 3.431811 1.091324 2.154275 2.703658 7.311181 5.042067 7.634199 4.337063 0.000000 5.014855 5.820264 5.046307 2.750359 4.067728 2.283750 4.622284 3.419291 3.457708 2.162229 3.919385 2.172568 1.094582 4.667460 4.894070 2.756430 5.381721 5.009835 2.489819 0.000000 5.987574 4.978083 6.034545 3.632107 5.300471 5.724917 1.010148 4.044817 2.064857 3.317736 2.663746 4.799831 4.514016 5.097204 6.717400 4.895929 7.049136 2.496967 5.879290 5.457108 0.000000 6.674062 6.059364 6.678917 2.306420 3.660406 4.444444 1.015135 4.487944 2.061117 2.619277 3.328153 4.764923 4.003061 5.832574 5.071815 3.456168 5.487791 3.664085 5.839303 4.709800 1.686246 0.000000 10.342874 10.486505 10.253318 4.140483 1.981104 3.798459 6.191725 8.226718 6.389101 5.480342 7.740753 7.543761 6.154668 9.727062 1.107596 3.219548 2.202127 8.524213 8.206618 5.790267 7.028327 5.343543 0.000000 9.518549 9.948093 9.410483 3.878141 2.103710 2.650912 6.386716 7.562972 6.180046 4.982372 7.384506 6.631675 5.255034 9.007648 1.103969 2.621726 2.194044 8.316256 7.102523 4.625537 7.323587 5.725988 1.823878 0.000000 10.981487 11.042059 10.422137 5.281553 3.410290 4.015195 7.188672 8.802490 7.260805 6.318453 8.473617 8.039521 6.756946 10.215335 2.167262 4.053082 1.097739 9.277473 8.567903 6.296253 8.121414 6.549892 2.567968 2.608018 0.000000 9.350910 9.421202 8.693959 4.103020 2.807986 2.561639 6.015423 7.190602 5.874343 4.890446 6.972045 6.412124 5.204563 8.557860 2.172314 2.858617 1.102277 7.816703 6.917554 4.784472 6.999979 5.557482 3.119186 2.514596 1.770063 0.000000 10.061606 9.852839 9.462702 4.246701 2.657206 3.638502 5.689475 7.754469 5.968058 5.276248 7.217422 7.226574 5.993222 9.178543 2.173034 3.317658 1.098825 7.906576 7.925759 5.811566 6.576888 5.056560 2.574543 3.108167 1.771320 1.769613 0.000000 1.2673702 0.1817171 0.1689918 -18.78756 -14.02096 -10.14196 -10.09018 -9.98184 -9.97475 -9.97043 -9.93883 -9.92418 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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 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 -24.29689 -24.29092 -24.29086 -18.83783 -18.82485 -18.78756 -14.02096 -10.14196 -10.09018 -9.98184 -9.97475 -9.97043 -9.93883 -9.92418 -9.92183 -9.91884 -9.90271 -1.23320 -1.12657 -1.12282 -1.08380 -0.99949 -0.98340 -0.86176 -0.79951 -0.73932 -0.71400 -0.69204 -0.65678 -0.61635 -0.59511 -0.57626 -0.54137 -0.52965 -0.52500 -0.52295 -0.50254 -0.48599 -0.46230 -0.45350 -0.43973 -0.43167 -0.42093 -0.41087 -0.40742 -0.39755 -0.39650 -0.38964 -0.37451 -0.36756 -0.35750 -0.35210 -0.35010 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5.118350 6.885480 5.031170 7.539605 2.518577 5.942396 5.510817 0.000000 6.769434 6.036381 6.726751 2.248040 3.665777 4.607753 1.016790 4.533423 2.081745 2.620866 3.368442 4.806220 4.022886 5.869102 5.157242 3.505290 5.862063 3.724754 5.882697 4.714004 1.756911 0.000000 10.428533 10.608622 10.503755 4.234983 2.050064 3.787921 6.315978 8.385957 6.530016 5.609674 7.892933 7.694338 6.290497 9.879664 1.100917 3.257697 2.197601 8.689447 8.361927 5.911842 7.181446 5.427882 0.000000 9.471624 9.989646 9.622187 3.881157 2.126582 2.500414 6.386206 7.628632 6.210200 5.012485 7.430139 6.701034 5.310658 9.072375 1.104092 2.569076 2.191778 8.367760 7.191012 4.689594 7.357524 5.687389 1.809364 0.000000 11.209299 11.495322 10.909121 5.367988 3.447280 4.140271 7.698659 9.162974 7.663035 6.549038 8.911559 8.261994 6.893237 10.598024 2.164597 4.156305 1.105724 9.805460 8.735835 6.276300 8.618774 6.922273 2.534877 2.554251 0.000000 9.651655 9.935522 9.209753 4.161511 2.814270 2.832716 6.553556 7.600683 6.314997 5.142108 7.457834 6.671547 5.356476 8.993787 2.183539 2.997724 1.102846 8.390260 7.118487 4.745911 7.504891 5.928410 3.112266 2.517807 1.787113 0.000000 10.542650 10.501067 10.069171 4.445066 2.726435 3.982305 6.432420 8.306252 6.575576 5.674395 7.863465 7.617989 6.280566 9.752554 2.182431 3.565737 1.103379 8.654745 8.251431 5.913536 7.279568 5.630125 2.550778 3.108110 1.788803 1.797590 0.000000 1.2481271 0.1738588 0.1600057 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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 7503 NPrTT= 39168 LenC2= 6314 LenP2D= 20787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.55D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 182 182 182 182 182 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -965.570768882533 -965.534150423555 0.036618458978 -965.800817045079 -0.266666621524 -965.796796182146 0.004020862933 -965.902933442189 -0.106137260044 -965.924085574173 -0.021152131983 -965.924501374309 -0.000415800136 -965.924670073086 -0.000168698778 -965.924677036431 -0.000006963345 -965.924666337032 0.000010699399 -965.924665890423 0.000000446609 -965.924666629897 -0.000000739474 -965.924666654648 -0.000000024751 -965.924666678133 -0.000000023485 -965.924666680812 -0.000000002679 -965.924666680864 -0.000000000052 -965.924666680870 -0.000000000005 -965.924666681 17 9.627916134652e+02 -4.723657139110e+03 1.568938227825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.21939904e+00 -4.61808579e-01 -7.91472237e-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 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.022658322 0.059799461 -0.038438797 -0.018494650 -0.065997904 -0.023901564 0.003293661 0.011224811 0.073885582 0.001914452 -0.005908152 -0.001826033 -0.002231976 -0.005108240 -0.006616191 -0.003689404 0.040756797 0.050847932 -0.001550448 0.014654681 -0.005952798 -0.011613585 -0.004694873 -0.000378127 0.005838056 -0.006890764 0.002532818 -0.005837325 -0.011816944 -0.006822598 -0.002202324 -0.004574080 -0.000879916 -0.002155982 0.010805579 0.005771784 0.000609192 0.011903408 0.002692261 0.038006914 -0.003118575 -0.010735323 0.006434724 -0.001307283 -0.012905282 0.007961139 -0.032775272 -0.046532508 0.000810151 -0.002463091 0.013630121 -0.003085363 -0.001576679 0.000518047 -0.001818706 0.000797706 0.000693043 -0.002713024 -0.002215223 -0.001321668 -0.007746318 -0.009476636 -0.000196791 0.008718777 0.001552059 0.001921519 0.004203626 0.005346859 0.006882422 0.002538400 0.000584876 0.001236825 0.004899943 0.002056821 -0.000243249 -0.000471076 0.001999270 -0.000548295 0.001039468 -0.003558613 -0.003313212 0.073885582 0.018443801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -965.952594476778 -965.952641626837 -0.000047150059 -965.952641431954 0.000000194883 -965.952641890263 -0.000000458309 -965.952641949260 -0.000000058997 -965.952641965205 -0.000000015946 -965.952641965798 -0.000000000593 -965.952641965840 -0.000000000042 -965.952641965838 0.000000000002 -965.952641966 9 9.616812577190e+02 -4.676248191342e+03 1.546081184739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -24.300661 -24.292618 -24.291733 -18.844778 -18.829242 -18.785922 -14.023293 -10.144954 -10.095022 -9.988636 -9.976332 -9.976173 -9.942369 -9.926665 -9.923488 -9.920883 -9.907701 -1.179073 -1.105773 -1.097560 -1.068298 -0.991195 -0.962798 -0.861720 -0.794823 -0.737452 -0.713154 -0.689112 -0.659458 -0.612251 -0.591716 -0.573254 -0.537217 -0.520808 -0.512496 -0.505503 -0.500591 -0.489307 -0.454716 -0.451519 -0.441694 -0.431529 -0.419746 -0.405517 -0.398711 -0.395686 -0.382418 -0.378729 -0.374341 -0.365002 -0.354471 -0.351048 -0.349376 -0.346328 -0.336316 -0.334787 -0.329534 -0.318444 -0.314120 -0.293146 -0.278640 -0.259496 -0.239487 -0.191216 -0.073219 -0.041986 -0.038371 0.007337 0.037054 0.049110 0.053574 0.058582 0.071649 0.079703 0.091739 0.110328 0.112793 0.117933 0.132494 0.141033 0.151964 0.154649 0.163983 0.164758 0.180656 0.184981 0.194914 0.203821 0.216196 0.223981 0.230781 0.238656 0.247350 0.255610 0.260574 0.271604 0.284671 0.293242 0.295453 0.297066 0.315247 0.321359 0.332226 0.345375 0.352769 0.356648 0.368419 0.381903 0.386575 0.386975 0.392417 0.402350 0.415394 0.421458 0.427314 0.434050 0.453795 0.460726 0.498608 0.513682 0.529688 0.539829 0.569271 0.605793 0.608737 0.635056 0.655169 0.661123 0.666109 0.738715 0.753273 0.759502 0.771516 0.774880 0.789435 0.794873 0.805525 0.821667 0.831814 0.877017 0.880916 0.887821 0.910018 0.911577 0.937259 0.938096 0.961857 0.992766 1.006238 1.019799 1.034247 1.047550 1.061472 1.077118 1.089085 1.090670 1.104641 1.113965 1.125951 1.163668 1.186628 1.208834 1.297760 1.332252 1.352809 1.413794 1.480233 1.647244 1.663301 1.747862 1.772675 1.869146 2.195950 22.212294 22.334576 22.406537 22.471043 22.538902 22.577121 22.597612 22.631315 22.700410 22.764401 31.483314 41.468435 41.494068 41.518922 52.904981 52.943850 53.070010 37.166681 37.167023 37.167097 29.114913 29.115763 29.117125 22.046658 15.965026 15.959048 15.956301 15.955788 15.959621 15.953561 15.953874 15.954151 15.954578 15.956740 3.299921 3.870463 3.885481 2.456606 2.666901 2.823419 1.876504 1.643995 1.775241 1.698218 1.707543 2.035513 2.152341 1.717493 1.841103 1.762802 1.784997 2.173033 2.710877 1.753287 1.789151 1.653099 1.785360 2.025721 1.397039 1.685800 1.394433 1.521962 1.720430 3.054056 3.001120 1.478507 1.583054 2.486217 2.930156 2.966114 1.529227 1.696375 3.446392 2.504117 1.881267 1.849869 1.385386 2.324584 2.516327 1.538064 1.597117 1.944927 1.655607 2.395295 2.573241 3.107732 3.851214 1.774413 2.628843 1.936952 1.629794 1.255139 1.511488 1.653370 2.348448 2.011294 0.916319 1.366448 1.365841 1.558145 1.453772 1.438200 1.647669 2.279364 1.708364 1.515524 1.928485 1.205778 1.645531 1.535795 1.430769 1.572720 1.431615 1.456290 1.642295 1.410908 1.794823 1.460263 1.409819 1.608989 1.765681 2.075451 2.327714 1.964507 2.073017 1.711093 1.933801 2.428229 2.112955 1.858323 1.670578 2.071986 1.714876 2.774039 2.472311 1.687559 2.452793 2.227337 2.189311 2.284732 2.547446 3.352495 2.158611 2.404325 2.722766 2.738681 2.485032 2.783048 2.749024 3.148517 2.981586 2.770962 2.708429 2.532419 2.753374 3.029623 3.283715 3.063253 2.970180 2.758717 2.880992 3.108858 3.065434 3.462062 2.918696 2.855261 3.140853 2.911069 2.937260 2.545550 2.637609 2.923160 3.431017 2.669199 3.105896 3.174931 3.201570 2.803213 3.028983 3.034426 3.009301 3.116775 3.150071 3.695304 4.952350 5.068938 5.450827 6.301559 6.362411 6.464156 57.406748 57.393904 57.396350 57.406526 57.408089 57.407548 57.380938 57.394602 57.397205 57.383778 80.071102 105.849558 105.846244 105.841503 135.443263 135.437103 135.431950 9.616812577190D+02 PT2125.500S 2017-11-12T14:29:16.000+01:00 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 F F F O O O N C C C C C C C C C C H H H H H H H H H H -0.143113 -0.145774 -0.141708 -0.291317 -0.235207 -0.214184 -0.631561 0.306415 0.223917 0.262630 -0.538401 -0.363481 -0.278606 0.240508 -0.263771 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1.40305 1.10334 0.48924 0.50267 0.33349 1.13226 0.85943 0.94215 0.88334 0.99235 1.21111 1.25362 0.18017 0.39309 0.45291 1.13240 0.85928 0.95463 0.88615 0.96810 1.20441 1.24489 0.14990 0.40149 0.44197 1.13254 0.85916 0.97613 0.85496 1.29140 1.03762 1.05249 0.42922 0.26311 0.35769 1.15901 0.83142 0.81129 0.75379 0.99777 1.01214 1.15200 0.23053 0.27097 0.46483 1.17427 0.81408 0.75585 0.38907 0.85982 0.91686 0.85905 -0.12741 -0.12190 0.11939 1.17437 0.81399 0.76430 0.32802 0.93207 0.83938 0.80807 -0.09766 -0.00164 0.13445 1.17438 0.81400 0.76844 0.30949 0.70735 0.94286 0.89662 -0.05478 0.04848 0.17033 1.17427 0.81408 0.74103 0.58166 0.90485 0.90482 0.83481 0.11937 0.22881 0.24376 1.17433 0.81408 0.74646 0.56375 0.90636 0.89883 0.82201 0.07101 0.14325 0.22216 1.17434 0.81407 0.75192 0.53595 0.93574 0.89592 0.80142 0.02018 0.13967 0.19988 1.17490 0.81368 0.81559 0.36852 0.90502 0.68104 0.69202 0.11182 0.10148 0.08964 1.17447 0.81417 0.75302 0.61146 0.72530 0.91194 0.93097 0.08169 0.14917 0.11480 1.17451 0.81429 0.80686 0.13601 0.81170 0.83119 0.80702 0.06511 0.12130 0.13638 1.17422 0.81441 0.72769 0.67474 0.92310 0.93224 0.86649 0.21007 0.21530 0.12225 0.51080 0.22692 0.51182 0.22860 0.50535 0.19293 0.49388 0.19095 0.48532 0.16499 0.51537 0.25256 0.51059 0.25089 0.50612 0.27049 0.50777 0.24100 0.50789 0.25932 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 F F F O O O N C C C C C C C C C C H H H H H H H H H H -0.168521 -0.171453 -0.168807 -0.300423 -0.243220 -0.254320 -0.683746 0.360925 0.304667 0.222841 -0.547462 -0.362237 -0.269082 0.246280 -0.266993 0.295634 -0.660506 0.262273 0.259573 0.301719 0.315170 0.349694 0.232067 0.238525 0.223388 0.251229 0.232789 0.00000 2.41053257e+00 -8.35621196e-01 -6.12704069e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1270 -2.1239 -1.5573 6.6690 -93.3255 -90.3409 -97.7371 3.4240 2.8161 5.5724 0.4757 3.4603 -3.9359 3.4240 2.8161 5.5724 193.4962 -22.5042 -11.7954 -25.9913 13.0180 -11.9827 -9.7166 -4.2681 -20.3144 -11.3415 -5828.1462 -610.2843 -445.3683 -14.1325 123.4488 -155.5805 -67.0436 85.3554 -123.4647 -1197.8087 -1153.5861 -151.4900 -53.1277 13.0457 -49.8677 0 -965.952642 5.04E-9 1.688E-5 0.3536503,2.5726285,-2.9262788,2.5456452,2.0937238,4.1429462 C01 [X(C10H10F3N1O3)] 2.4105326 -0.8356212 -0.6127041 @ 0.000012425 -0.000000495 0.000006784 0.000009548 0.000015316 0.000004131 -0.000000779 -0.000003500 -0.000011394 -0.000017386 -0.000052977 -0.000018446 -0.000032122 -0.000000861 -0.000013996 0.000008599 -0.000043004 -0.000017772 -0.000004043 0.000013601 0.000000258 0.000010657 0.000007597 -0.000009161 0.000001177 -0.000011393 -0.000009368 -0.000014882 0.000002021 0.000036516 0.000005526 0.000005450 0.000004305 -0.000007354 0.000003664 -0.000013665 0.000001764 0.000003258 -0.000011137 -0.000035182 -0.000010812 0.000006047 -0.000004590 -0.000007013 0.000017288 0.000061639 0.000076273 0.000009702 0.000016882 0.000011238 -0.000003170 -0.000001085 -0.000000363 -0.000002833 -0.000000900 0.000005819 -0.000010177 -0.000005302 -0.000005695 0.000004148 -0.000003238 -0.000005504 0.000013350 0.000000833 0.000002067 0.000004771 -0.000006456 0.000000925 0.000005670 -0.000000465 0.000001341 -0.000003576 0.000008241 -0.000006309 0.000012913 0.000001733 0.000001413 -0.000002703 -0.000005240 -0.000002058 0.000001513 239.10710959999983 AuxInfo=1/0/N:17,15,12,13,11,8,9,10,16,14,1,2,3,7,6,5,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:27FFFOOO1NC3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;;s7;s4s9;s8s9;s8;s10s12;s1s2s3s8;s5;s4s5s6;s15;s11;s12;s13;s7;s7;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000209185 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H10F3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.10710959999983 0 1 AuxInfo=1/0/N:17,15,12,13,11,8,9,10,16,14,1,2,3,7,6,5,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:27FFFOOO1NC3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;;s7;s4s9;s8s9;s8;s10s12;s1s2s3s8;s5;s4s5s6;s15;s11;s12;s13;s7;s7;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1016.inp" -scrdir="/scratch/" chk=000209185-Freq.chk nprocshared=4 mem=7GB #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 000209185 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 19 19 19 16 16 16 14 12 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000080 0.000032 0.063115 0.016075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.285892e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1202.5331031753 190 448 190 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.10710959999983 AuxInfo=1/0/N:17,15,12,13,11,8,9,10,16,14,1,2,3,7,6,5,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:27FFFOOO1NC3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;;s7;s4s9;s8s9;s8;s10s12;s1s2s3s8;s5;s4s5s6;s15;s11;s12;s13;s7;s7;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269458 0.000000 2.259597 2.268503 0.000000 6.418029 6.385208 6.406844 0.000000 8.502362 8.589286 8.493077 2.204830 0.000000 7.156404 7.741704 7.169045 2.369674 2.349137 0.000000 5.927107 5.050818 5.878817 2.645010 4.450199 4.973945 0.000000 2.434448 2.436517 2.436066 4.214118 6.376009 5.322347 3.735284 0.000000 4.738622 4.188808 4.706037 2.362884 4.525622 4.354687 1.385161 2.452730 0.000000 5.013827 5.034668 5.007578 1.430687 3.589152 2.964740 2.437417 2.790983 1.430636 0.000000 3.546956 2.770070 3.508432 3.675939 5.875323 5.359117 2.459599 1.409411 1.419320 2.436913 0.000000 2.986771 3.735368 3.029637 3.786510 5.756625 4.285601 4.243843 1.414602 2.859238 2.429385 2.461547 0.000000 4.318862 4.876181 4.344614 2.530894 4.371514 2.917133 3.736570 2.440089 2.485224 1.405949 2.840087 1.411360 0.000000 1.423385 1.414975 1.425077 5.713089 7.873446 6.719857 4.980157 1.499409 3.826103 4.290252 2.520601 2.506144 3.803367 0.000000 9.665579 9.933613 9.653765 3.605341 1.501563 2.790070 5.950809 7.635504 5.963464 4.899024 7.271306 6.844108 5.432847 9.115959 0.000000 7.263763 7.521673 7.261498 1.391913 1.377141 1.248410 4.022817 5.204316 3.693742 2.495153 4.912844 4.451079 3.046586 6.684406 2.431979 0.000000 10.249073 10.442772 9.919709 4.317824 2.496073 3.317745 6.617918 8.139597 6.584791 5.506739 7.840336 7.303568 5.932573 9.585321 1.529265 3.174482 0.000000 3.802279 2.389989 3.741605 4.540966 6.698389 6.392305 2.714779 2.175046 2.178966 3.435175 1.094125 3.449411 3.934156 2.732609 8.142255 5.851110 8.719109 0.000000 2.834540 4.106266 2.918643 4.693716 6.507426 4.743670 5.337080 2.185009 3.952484 3.421967 3.451650 1.093257 2.173942 2.716532 7.452413 5.150788 7.845666 4.350929 0.000000 5.037284 5.858356 5.078116 2.807692 4.165158 2.230225 4.605201 3.435280 3.467098 2.168746 3.930462 2.180543 1.090457 4.684565 4.968533 2.788623 5.407878 5.024560 2.514081 0.000000 6.108930 4.903067 6.048608 3.658354 5.386240 5.987823 1.015045 4.088139 2.096396 3.364675 2.690841 4.862180 4.573091 5.118351 6.885481 5.031171 7.539605 2.518578 5.942397 5.510817 0.000000 6.769434 6.036381 6.726751 2.248039 3.665777 4.607752 1.016790 4.533423 2.081745 2.620865 3.368442 4.806220 4.022886 5.869102 5.157242 3.505291 5.862063 3.724755 5.882697 4.714004 1.756911 0.000000 10.428533 10.608622 10.503755 4.234984 2.050063 3.787920 6.315978 8.385957 6.530015 5.609674 7.892932 7.694338 6.290497 9.879664 1.100917 3.257697 2.197601 8.689448 8.361928 5.911842 7.181446 5.427882 0.000000 9.471624 9.989647 9.622187 3.881157 2.126582 2.500413 6.386205 7.628632 6.210200 5.012485 7.430138 6.701034 5.310658 9.072375 1.104092 2.569076 2.191779 8.367760 7.191012 4.689594 7.357524 5.687389 1.809365 0.000000 11.209299 11.495323 10.909121 5.367989 3.447280 4.140272 7.698658 9.162975 7.663036 6.549039 8.911559 8.261994 6.893237 10.598025 2.164598 4.156304 1.105724 9.805461 8.735836 6.276300 8.618774 6.922273 2.534877 2.554252 0.000000 9.651654 9.935522 9.209754 4.161511 2.814270 2.832716 6.553556 7.600683 6.314997 5.142108 7.457834 6.671546 5.356476 8.993787 2.183539 2.997723 1.102846 8.390261 7.118487 4.745911 7.504891 5.928410 3.112266 2.517806 1.787113 0.000000 10.542650 10.501067 10.069172 4.445066 2.726435 3.982305 6.432419 8.306253 6.575576 5.674396 7.863465 7.617990 6.280566 9.752555 2.182431 3.565737 1.103380 8.654745 8.251432 5.913536 7.279568 5.630125 2.550778 3.108111 1.788803 1.797591 0.000000 C10H10F3NO3 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 0 239.10710959999983 AuxInfo=1/0/N:17,15,12,13,11,8,9,10,16,14,1,2,3,7,6,5,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:27FFFOOO1NC3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;;s7;s4s9;s8s9;s8;s10s12;s1s2s3s8;s5;s4s5s6;s15;s11;s12;s13;s7;s7;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2481272 0.1738588 0.1600057 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= 7503 NPrTT= 39168 LenC2= 6314 LenP2D= 20787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.55D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 182 182 182 182 182 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -965.583463340737 -965.476226248870 0.107237091867 -965.802733565471 -0.326507316601 -965.834635775955 -0.031902210485 -965.945465949987 -0.110830174031 -965.951905156218 -0.006439206231 -965.952483808461 -0.000578652243 -965.952584683168 -0.000100874707 -965.952592641849 -0.000007958681 -965.952622980081 -0.000030338232 -965.952622896650 0.000000083431 -965.952623215828 -0.000000319178 -965.952623295291 -0.000000079463 -965.952623311929 -0.000000016638 -965.952623313820 -0.000000001891 -965.952623313869 -0.000000000049 -965.952623313869 0.000000000000 -965.952623314 17 9.616813011095e+02 -4.676248332234e+03 1.546081304635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121636. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.60D-15 1.19D-09 XBig12= 3.33D+02 1.02D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.60D-15 1.19D-09 XBig12= 1.13D+02 3.06D+00. 81 vectors produced by pass 2 Test12= 9.60D-15 1.19D-09 XBig12= 5.21D-01 7.38D-02. 81 vectors produced by pass 3 Test12= 9.60D-15 1.19D-09 XBig12= 3.13D-04 2.75D-03. 66 vectors produced by pass 4 Test12= 9.60D-15 1.19D-09 XBig12= 4.40D-08 1.77D-05. 13 vectors produced by pass 5 Test12= 9.60D-15 1.19D-09 XBig12= 6.68D-12 3.39D-07. 3 vectors produced by pass 6 Test12= 9.60D-15 1.19D-09 XBig12= 1.14D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 406 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.579 -2.705 136.002 2.024 3.362 70.755 303.950 -15.159 305.193 8.128 11.667 108.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1271.900S 2017-11-12T14:34:40.000+01:00 -24.30067 -24.29263 -24.29172 -18.84476 -18.82925 -18.78591 -14.02330 -10.14495 -10.09501 -9.98864 -9.97634 -9.97617 -9.94237 -9.92666 -9.92349 -9.92088 -9.90771 -1.17907 -1.10577 -1.09756 -1.06829 -0.99119 -0.96279 -0.86172 -0.79482 -0.73745 -0.71315 -0.68911 -0.65945 -0.61225 -0.59172 -0.57325 -0.53722 -0.52081 -0.51249 -0.50550 -0.50059 -0.48931 -0.45471 -0.45152 -0.44169 -0.43153 -0.41975 -0.40552 -0.39871 -0.39569 -0.38242 -0.37873 -0.37434 -0.36500 -0.35447 -0.35105 -0.34937 -0.34633 -0.33631 -0.33478 -0.32953 -0.31844 -0.31412 -0.29315 -0.27864 -0.25949 -0.23949 -0.19122 -0.07322 -0.04199 -0.03837 0.00734 0.03705 0.04911 0.05357 0.05858 0.07165 0.07971 0.09174 0.11033 0.11279 0.11793 0.13249 0.14102 0.15196 0.15465 0.16399 0.16475 0.18065 0.18497 0.19491 0.20381 0.21619 0.22397 0.23076 0.23867 0.24734 0.25560 0.26056 0.27159 0.28464 0.29325 0.29544 0.29707 0.31523 0.32135 0.33219 0.34537 0.35277 0.35665 0.36842 0.38192 0.38659 0.38699 0.39241 0.40238 0.41542 0.42146 0.42730 0.43408 0.45382 0.46073 0.49863 0.51369 0.52971 0.53987 0.56926 0.60580 0.60875 0.63509 0.65517 0.66112 0.66612 0.73870 0.75326 0.75951 0.77150 0.77489 0.78943 0.79488 0.80550 0.82168 0.83181 0.87703 0.88092 0.88782 0.90998 0.91156 0.93726 0.93809 0.96185 0.99274 1.00622 1.01977 1.03423 1.04758 1.06147 1.07711 1.08909 1.09064 1.10464 1.11392 1.12592 1.16364 1.18662 1.20878 1.29777 1.33224 1.35278 1.41381 1.48022 1.64727 1.66333 1.74786 1.77265 1.86916 2.19595 22.21229 22.33459 22.40654 22.47104 22.53890 22.57712 22.59761 22.63131 22.70041 22.76440 31.48331 41.46844 41.49408 41.51893 52.90498 52.94385 53.07001 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 F F F O O O N C C C C C C C C C C H H H H H H H H H H -0.168520 -0.171445 -0.168791 -0.300408 -0.243260 -0.254347 -0.683701 0.360949 0.304615 0.222783 -0.547562 -0.362138 -0.268992 0.246234 -0.266971 0.295737 -0.660544 0.262230 0.259568 0.301693 0.315173 0.349690 0.232064 0.238516 0.223401 0.251226 0.232799 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 F F F O O O N C C C C C C C C C C -0.168520 -0.171445 -0.168791 -0.300408 -0.243260 -0.254347 -0.018838 0.360949 0.304615 0.222783 -0.285332 -0.102570 0.032701 0.246234 0.203610 0.295737 0.046882 0.00000 -2.38764100e+00 1.08665497e+00 5.54774152e-02 1.95579284e+02 -2.70465878e+00 1.36002057e+02 2.02389126e+00 3.36171492e+00 7.07552232e+01 -13.9110 -5.8146 -2.5185 0.0004 0.0010 0.0011 3.3230 27.4306 32.2418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.8087 27.3970 32.2239 64.8600 80.9901 95.9730 123.6763 162.7397 187.0345 214.0934 216.6249 269.1943 272.9568 307.2149 328.5998 366.2588 369.1414 406.9000 422.1913 439.8763 466.4473 487.8166 525.7480 532.4836 541.5645 602.8957 642.0794 665.4100 679.0839 680.4490 733.7236 755.9533 798.0510 814.4349 830.2562 872.6969 886.7578 947.8246 953.3354 982.3537 1009.6118 1023.5904 1027.2842 1073.3718 1094.7050 1136.9878 1156.6777 1164.1576 1193.6915 1248.9036 1279.2431 1290.3658 1330.3810 1357.2730 1394.8018 1412.8624 1457.8326 1462.2346 1464.2195 1484.0398 1503.6752 1599.5692 1614.9931 1632.1031 1646.8924 2996.1724 3034.2206 3091.1941 3099.1480 3126.0110 3161.1060 3170.5900 3205.8110 3562.9653 3709.0989 10.4805 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