Gaussian 09 GINC-KIMIK2034 CBGUSER 000216256 EM64L-G09RevD.01 22-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 210.59050319999994 0 1 AuxInfo=1/0/N:15,12,13,8,9,6,7,10,11,5,4,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s2s10s11;s12s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4952.inp" -scrdir="/scratch/" chk=000216256.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 000216256 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 35 19 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 3 14 4 5 16 6 7 8 9 10 17 11 18 12 19 13 20 14 21 14 22 15 23 15 24 25 1.806 1.3342 1.5053 1.5071 1.1206 1.4046 1.4043 1.4039 1.4016 1.3966 1.0903 1.3962 1.0921 1.3971 1.0884 1.398 1.09 1.3978 1.089 1.3981 1.0892 1.3986 1.089 1.3981 1.0893 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 3 3 6 3 3 8 4 4 10 4 4 11 5 5 12 5 5 13 6 6 14 7 7 14 8 8 15 9 9 15 2 2 10 12 12 13 3 3 3 3 3 3 4 4 4 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 4 5 16 5 16 16 6 7 7 8 9 9 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 14 22 22 15 23 23 15 24 24 10 11 11 13 25 25 108.7216 109.2183 104.652 112.3708 110.898 110.6622 119.0228 120.9717 120.004 118.707 121.5278 119.7622 120.5412 120.2266 119.2322 120.487 120.0768 119.4357 120.0183 120.3696 119.612 119.9458 120.4635 119.5895 117.9159 120.7906 121.2934 117.9881 120.7481 121.2637 120.1684 119.8414 119.9901 120.2678 119.7522 119.98 118.4489 118.4876 123.0635 119.8372 120.0699 120.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 5 16 16 1 1 4 4 16 16 3 3 7 7 3 3 6 6 3 3 9 9 3 3 8 8 4 4 17 17 4 4 18 18 5 5 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 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 14 14 14 14 15 15 15 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 8 9 10 17 10 17 11 18 11 18 12 19 12 19 13 20 13 20 14 21 14 21 14 22 14 22 15 23 15 23 15 24 15 24 2 11 2 11 2 10 2 10 13 25 13 25 12 25 12 25 134.0456 -46.3979 -104.9351 74.6214 19.5084 -160.9351 -138.6588 41.9657 100.6075 -78.768 -23.9662 156.6583 179.3588 -0.5545 -0.2021 179.8846 -179.4788 0.7782 0.0734 -179.6696 -179.2614 0.6485 0.1254 -179.9648 179.3762 -1.0297 0.0072 179.6013 0.1812 -179.9269 -179.9046 -0.0128 0.0683 -179.8478 179.8129 -0.1032 -0.1573 179.9334 179.9321 0.0229 -0.1086 179.8249 -179.7062 0.2273 179.9187 -0.0361 0.0274 -179.9274 179.9571 -0.0881 -0.1272 179.8275 0.0561 -179.874 179.9653 0.0352 0.0771 -179.9928 -179.8562 0.0739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 138 150 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5997 LenP2D= 20161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.31D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00345 0.01509 0.01603 0.01976 0.02069 0.02075 0.02084 0.02098 0.02107 0.02112 0.02113 0.02115 0.02118 0.02125 0.02126 0.02138 0.02163 0.02223 0.02365 0.04831 0.07944 0.11955 0.13475 0.14455 0.15986 0.15997 0.15999 0.16002 0.16005 0.16047 0.16081 0.16171 0.19294 0.20799 0.21993 0.22009 0.22230 0.23075 0.23587 0.23991 0.24647 0.25071 0.27330 0.31614 0.32750 0.34381 0.34769 0.34804 0.34898 0.34905 0.34932 0.34949 0.34994 0.35225 0.35881 0.40460 0.41602 0.41860 0.42054 0.43101 0.45265 0.45438 0.45607 0.45876 0.46032 0.47164 0.47627 0.49524 RFO step: Lambda=-6.30322833D-08. 1 2 0.00105987 0.00000050 0.00000033 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.69324 2.66213 2.86220 2.86207 2.08159 2.68608 2.68035 2.68051 2.67942 2.66197 2.07111 2.66765 2.06676 2.67045 2.07300 2.66744 2.06970 2.65818 2.06657 2.65401 2.06682 2.67079 2.07026 2.67390 2.07048 2.07040 1.88159 1.91093 1.75627 2.04547 1.92075 1.92601 2.07090 2.13720 2.07507 2.06474 2.14104 2.07693 2.11539 2.08503 2.08267 2.10889 2.09189 2.08225 2.10497 2.08954 2.08866 2.10161 2.08107 2.09975 2.05867 2.12772 2.09679 2.06477 2.12340 2.09500 2.09554 2.09066 2.09695 2.09978 2.08933 2.09404 2.06861 2.07099 2.14357 2.08745 2.09751 2.09816 1.35767 -1.79009 -2.76153 0.37390 -0.54248 2.59295 -2.40840 0.76670 1.72572 -1.38236 -0.49078 2.68433 3.14155 -0.01548 0.00590 3.13205 -3.14085 -0.01776 -0.00543 3.11765 -3.09478 0.04316 0.01456 -3.13068 3.09892 -0.08418 -0.00894 3.09115 -0.00158 3.13910 -3.12776 0.01293 0.00070 3.13760 -3.12248 0.01441 -0.00875 -3.14033 3.13649 0.00491 -0.00248 3.13037 -3.10212 0.03073 -3.13919 -0.00341 0.00329 3.13908 3.13962 0.00385 0.00265 -3.13312 -0.00283 -3.13205 3.12871 -0.00051 0.00842 3.13764 -3.12441 0.00481 0.00008 -0.00011 -0.00005 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -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 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00029 -0.00018 -0.00008 -0.00006 0.00001 -0.00008 0.00006 0.00002 -0.00004 0.00006 -0.00002 -0.00006 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00006 -0.00001 0.00005 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00012 -0.00011 -0.00021 0.00007 0.00013 -0.00003 0.00011 -0.00009 -0.00002 -0.00004 0.00010 -0.00005 0.00001 0.00006 -0.00007 0.00001 -0.00004 0.00003 0.00006 0.00000 -0.00005 0.00000 0.00012 -0.00012 0.00002 -0.00015 0.00013 0.00002 0.00003 -0.00005 -0.00002 -0.00006 0.00008 0.00005 -0.00001 -0.00004 0.00010 -0.00006 -0.00004 -0.00003 0.00008 -0.00005 0.00088 0.00046 0.00088 0.00046 0.00101 0.00059 0.00089 0.00061 0.00077 0.00049 0.00057 0.00028 -0.00044 -0.00047 -0.00004 -0.00006 0.00044 0.00059 0.00002 0.00017 -0.00017 -0.00028 0.00010 -0.00001 0.00021 0.00031 -0.00007 0.00002 0.00001 -0.00015 0.00003 -0.00013 0.00003 0.00000 -0.00012 -0.00015 -0.00009 -0.00010 0.00002 0.00001 0.00003 -0.00001 -0.00007 -0.00011 -0.00009 0.00004 0.00007 0.00020 0.00007 -0.00006 0.00010 -0.00003 0.00005 0.00008 0.00005 0.00009 -0.00002 -0.00005 0.00003 -0.00001 0.00047 -0.00008 -0.00012 -0.00006 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00010 -0.00008 -0.00010 0.00007 0.00006 0.00011 0.00002 0.00000 -0.00001 0.00003 -0.00007 0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00006 -0.00003 0.00000 0.00003 -0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00005 0.00001 -0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 -0.00033 0.00000 -0.00046 -0.00013 -0.00019 0.00014 0.00054 0.00083 0.00068 0.00096 0.00043 0.00072 0.00028 0.00020 -0.00003 -0.00012 -0.00021 -0.00031 0.00012 0.00002 0.00011 0.00023 -0.00017 -0.00004 -0.00007 -0.00031 0.00021 -0.00003 -0.00010 0.00011 -0.00002 0.00019 -0.00007 -0.00013 0.00002 -0.00003 0.00002 0.00010 -0.00011 -0.00003 -0.00010 -0.00017 0.00014 0.00008 0.00031 0.00015 0.00011 -0.00005 -0.00023 -0.00007 -0.00018 -0.00001 0.00010 0.00002 0.00002 -0.00006 -0.00005 0.00002 0.00001 0.00008 0.00076 -0.00026 -0.00020 -0.00012 -0.00003 -0.00008 0.00008 0.00002 -0.00004 0.00007 -0.00002 -0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00001 0.00008 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00019 -0.00031 0.00014 0.00019 0.00007 0.00013 -0.00010 -0.00003 -0.00001 0.00003 -0.00002 0.00003 0.00004 -0.00007 -0.00001 -0.00008 0.00009 0.00003 0.00000 -0.00002 -0.00001 0.00009 -0.00008 0.00003 -0.00015 0.00012 0.00007 0.00004 -0.00011 -0.00001 -0.00006 0.00007 0.00003 -0.00001 -0.00002 0.00012 -0.00004 -0.00008 -0.00002 0.00006 -0.00004 0.00055 0.00046 0.00042 0.00033 0.00082 0.00073 0.00143 0.00143 0.00145 0.00145 0.00100 0.00100 -0.00016 -0.00026 -0.00007 -0.00018 0.00023 0.00029 0.00014 0.00020 -0.00007 -0.00005 -0.00007 -0.00005 0.00014 -0.00001 0.00014 0.00000 -0.00009 -0.00004 0.00001 0.00007 -0.00005 -0.00013 -0.00010 -0.00018 -0.00007 0.00000 -0.00009 -0.00002 -0.00007 -0.00018 0.00007 -0.00004 0.00023 0.00019 0.00018 0.00014 -0.00016 -0.00013 -0.00008 -0.00005 0.00014 0.00010 0.00007 0.00003 -0.00007 -0.00003 0.00003 0.00008 3.69400 2.66187 2.86200 2.86195 2.08156 2.68600 2.68043 2.68053 2.67939 2.66204 2.07110 2.66758 2.06675 2.67045 2.07299 2.66744 2.06970 2.65812 2.06656 2.65410 2.06682 2.67077 2.07025 2.67390 2.07048 2.07039 1.88162 1.91074 1.75596 2.04561 1.92094 1.92608 2.07103 2.13711 2.07503 2.06473 2.14107 2.07691 2.11542 2.08506 2.08260 2.10888 2.09181 2.08234 2.10500 2.08954 2.08864 2.10160 2.08116 2.09967 2.05869 2.12758 2.09692 2.06484 2.12344 2.09490 2.09552 2.09060 2.09702 2.09981 2.08931 2.09402 2.06873 2.07095 2.14349 2.08743 2.09758 2.09811 1.35822 -1.78962 -2.76111 0.37423 -0.54166 2.59368 -2.40697 0.76814 1.72717 -1.38091 -0.48978 2.68533 3.14139 -0.01574 0.00582 3.13187 -3.14062 -0.01748 -0.00529 3.11785 -3.09484 0.04311 0.01450 -3.13073 3.09906 -0.08419 -0.00880 3.09114 -0.00167 3.13906 -3.12774 0.01299 0.00066 3.13747 -3.12258 0.01423 -0.00883 -3.14033 3.13640 0.00489 -0.00256 3.13020 -3.10205 0.03070 -3.13896 -0.00322 0.00347 3.13922 3.13946 0.00372 0.00257 -3.13317 -0.00268 -3.13195 3.12878 -0.00048 0.00835 3.13761 -3.12438 0.00489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000016 0.003769 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.903970e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 3 14 4 5 16 6 7 8 9 10 17 11 18 12 19 13 20 14 21 14 22 15 23 15 24 25 1.9544 1.4087 1.5146 1.5145 1.1015 1.4214 1.4184 1.4185 1.4179 1.4087 1.096 1.4117 1.0937 1.4131 1.097 1.4115 1.0952 1.4067 1.0936 1.4044 1.0937 1.4133 1.0955 1.415 1.0957 1.0956 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 4 4 5 3 3 6 3 3 8 4 4 10 4 4 11 5 5 12 5 5 13 6 6 14 7 7 14 8 8 15 9 9 15 2 2 10 12 12 13 3 3 3 3 3 3 4 4 4 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 4 5 16 5 16 16 6 7 7 8 9 9 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 14 22 22 15 23 23 15 24 24 10 11 11 13 25 25 107.8073 109.4881 100.627 117.1971 110.0511 110.352 118.6537 122.4527 118.8926 118.3008 122.6726 118.9993 121.2028 119.4632 119.3282 120.8306 119.8567 119.3044 120.6061 119.722 119.6715 120.4132 119.2368 120.307 117.9528 121.9097 120.1375 118.3025 121.6621 120.0349 120.0654 119.7857 120.1464 120.3086 119.7096 119.9798 118.5229 118.6588 122.8176 119.6019 120.1786 120.2156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 5 5 16 16 1 1 4 4 16 16 3 3 7 7 3 3 6 6 3 3 9 9 3 3 8 8 4 4 17 17 4 4 18 18 5 5 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 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 14 14 14 14 15 15 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 8 9 10 17 10 17 11 18 11 18 12 19 12 19 13 20 13 20 14 21 14 21 14 22 14 22 15 23 15 23 15 24 15 24 2 11 2 11 2 10 2 10 13 25 13 25 12 25 12 77.7885 -102.5644 -158.2242 21.4229 -31.0818 148.5653 -137.9913 43.9288 98.8765 -79.2035 -28.1194 153.8007 179.9978 -0.8868 0.3379 179.4533 -179.9575 -1.0179 -0.3112 178.6284 -177.3177 2.473 0.8343 -179.3749 177.5549 -4.8234 -0.5122 177.1096 -0.0907 179.8572 -179.2073 0.7406 0.0402 179.771 -178.9051 0.8256 -0.5015 -179.9276 179.7077 0.2815 -0.1423 179.3571 -177.7385 1.7609 -179.8625 -0.1953 0.1887 179.8558 179.8873 0.2206 0.152 -179.5147 -0.1619 -179.4534 179.2622 -0.0294 0.4824 179.7737 -179.0156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.59050319999994 AuxInfo=1/0/N:15,12,13,8,9,6,7,10,11,5,4,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s2s10s11;s12s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.435600 0.000000 1.805969 5.604154 0.000000 2.696735 4.099105 1.505252 0.000000 2.706454 6.329750 1.507142 2.502826 0.000000 3.873986 3.607735 2.508016 1.404588 3.457255 0.000000 3.068759 3.608501 2.532489 1.404310 3.217275 2.432626 0.000000 3.909416 7.006578 2.505035 3.416368 1.403935 3.932308 4.347342 0.000000 3.056179 6.716591 2.538734 3.260331 1.401600 4.435258 3.405631 2.426749 0.000000 4.989433 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2.521203 6.127746 5.004697 4.336790 0.000000 6.129924 8.944948 4.693820 5.550504 3.449067 6.622666 5.703328 2.176068 3.920991 7.649035 6.861199 1.095534 3.439568 7.721422 2.180104 4.721490 6.853963 5.167581 2.500399 5.015539 8.543887 7.272179 0.000000 5.149191 8.638157 4.744433 5.437306 3.445189 6.849466 5.060285 3.915824 2.173913 7.760086 6.222403 3.438273 1.095653 7.456890 2.179898 5.555518 7.373149 4.073664 5.012764 2.507430 8.829455 6.340090 4.346948 0.000000 6.435575 9.548709 5.452014 6.265454 3.939006 7.601434 6.037356 3.442259 3.444443 8.566773 7.201932 2.180510 2.182391 8.359134 1.095608 5.913062 8.024885 5.143118 4.345333 4.350763 9.594996 7.364711 2.514268 2.513836 0.000000 0.8970397 0.2987956 0.2569441 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5942 LenP2D= 19905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.68D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1060.20652593727 -1060.27145020503 -0.064924267757 -1060.39496606153 -0.123515856502 -1060.39715879076 -0.002192729233 -1060.41555750870 -0.018398717938 -1060.41630412870 -0.000746619999 -1060.41636615908 -0.000062030374 -1060.41637726308 -0.000011104003 -1060.41635316881 0.000024094264 -1060.41635329486 -0.000000126041 -1060.41635332671 -0.000000031857 -1060.41635345462 -0.000000127909 -1060.41635346243 -0.000000007804 -1060.41635346282 -0.000000000391 -1060.41635346287 -0.000000000055 -1060.41635346289 -0.000000000022 -1060.41635346 16 1.056835145545e+03 -4.503974971273e+03 1.381485396999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.53431681e-01 -4.06003377e-01 4.55218905e-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 17 9 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003662736 0.035733359 -0.022652842 0.051925770 -0.027939907 -0.007994964 0.000921522 -0.009211712 0.024819326 -0.000794043 0.003510269 0.005945105 0.000747642 0.004504669 0.005937096 -0.003164661 0.002213750 0.003821259 -0.003523407 -0.001206534 -0.006255332 0.001840474 0.001511285 0.003284316 0.001362924 -0.001595299 -0.007208186 0.002200924 -0.001544358 0.003474877 -0.001986122 0.000334393 -0.004004480 -0.004906756 -0.005174543 0.008260121 -0.001263185 -0.001571612 -0.009419571 -0.032559499 0.017400160 0.006515104 -0.008452656 -0.006938463 0.000289080 0.000789241 -0.008546452 -0.008612692 -0.001676540 0.001676934 0.003167973 0.000201797 0.001207382 -0.000680161 0.002295769 0.002322151 0.004700632 0.000349134 0.002484001 -0.001841206 0.003832172 -0.001781502 0.000730470 0.003261728 -0.001835443 -0.001694220 -0.002218128 -0.001628371 0.003700100 -0.001605898 -0.001099345 -0.003971895 -0.003915467 -0.002824812 -0.000309909 0.051925770 0.010576329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1060.43153142263 -1060.43155872635 -0.000027303715 -1060.43155859093 0.000000135417 -1060.43155888647 -0.000000295537 -1060.43155891042 -0.000000023948 -1060.43155891528 -0.000000004863 -1060.43155891562 -0.000000000340 -1060.43155891563 -0.000000000012 -1060.43155891563 -0.000000000003 -1060.43155892 9 1.056022473501e+03 -4.459485683996e+03 1.359770043794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 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 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 -100.679407 -24.280167 -10.000743 -9.978560 -9.937726 -9.933036 -9.930034 -9.928901 -9.928074 -9.927736 -9.920661 -9.918964 -9.918328 -9.917912 -9.916375 -9.157994 -6.983498 -6.970416 -6.970208 -1.108505 -0.812506 -0.792272 -0.760564 -0.703895 -0.701306 -0.689856 -0.686002 -0.619225 -0.580536 -0.559723 -0.556497 -0.529079 -0.492416 -0.475203 -0.453903 -0.440311 -0.421862 -0.416433 -0.408181 -0.399883 -0.398231 -0.385675 -0.382904 -0.368475 -0.357042 -0.346357 -0.330418 -0.323331 -0.317295 -0.310726 -0.308728 -0.258240 -0.251690 -0.248083 -0.238484 -0.234589 -0.224997 -0.083451 -0.060137 -0.050769 -0.047000 -0.007955 0.042463 0.074869 0.084849 0.087697 0.101515 0.109502 0.120371 0.130987 0.134348 0.137294 0.143431 0.150249 0.157053 0.160725 0.189852 0.194078 0.201735 0.207859 0.234936 0.243865 0.250668 0.265370 0.266508 0.276667 0.287782 0.301077 0.308818 0.314730 0.317987 0.329633 0.335256 0.342578 0.344643 0.350838 0.358133 0.363923 0.367923 0.373158 0.379262 0.386172 0.393450 0.400974 0.405253 0.413019 0.418406 0.427649 0.440204 0.450390 0.459265 0.474691 0.478891 0.493693 0.517802 0.520594 0.546053 0.580497 0.598184 0.604633 0.608496 0.621711 0.632030 0.643189 0.656806 0.677508 0.683266 0.702238 0.719177 0.728253 0.752283 0.803078 0.855405 0.878393 0.887279 0.901623 0.906409 0.911440 0.913661 0.933365 0.962698 0.986510 0.997074 1.014117 1.042909 1.057456 1.071930 1.096387 1.108517 1.155775 1.185728 1.213005 1.240655 1.291851 1.316978 1.357804 1.448084 1.490022 1.922187 5.923560 5.940474 5.949989 8.708023 22.247354 22.354795 22.488392 22.526922 22.542855 22.549039 22.595652 22.631073 22.665446 22.667613 22.671393 22.754731 22.765564 52.983196 217.583994 137.017076 37.167914 15.957648 15.957906 15.955309 15.954933 15.954814 15.954497 15.954458 15.954555 15.954852 15.955888 15.956042 15.955965 15.954567 21.398469 20.480272 20.497056 20.497399 3.671175 1.556735 1.542765 1.973394 2.043971 2.006239 1.712910 1.654398 1.909667 1.456575 1.607889 1.558924 1.482927 1.744193 1.233386 1.493222 1.545359 1.408050 1.379329 1.466459 1.242809 2.020889 1.227242 1.404932 1.635027 1.582983 2.040671 1.159688 1.626188 1.722922 1.786803 1.718914 1.982298 2.068237 1.401645 1.270574 1.496706 1.695525 1.976355 1.396558 1.435763 1.473109 2.070970 2.456626 1.550574 1.300483 1.618254 1.501117 1.488703 1.136477 1.189804 1.270828 1.312516 1.378428 1.292786 1.436689 1.418996 1.703695 0.809467 1.159163 1.000100 1.201470 1.224738 1.370559 1.317755 1.470385 1.384625 1.284349 1.506022 1.992505 1.366853 1.449068 1.417974 1.840937 1.881527 1.617996 1.844403 1.658068 1.678938 1.532729 1.872544 1.736338 1.913852 1.655613 2.027034 2.218541 1.754950 1.885579 2.083724 2.041740 1.872465 2.058396 1.755416 1.923132 1.897997 1.948499 2.161639 2.178414 2.514700 2.538500 3.336726 2.735554 2.375703 2.432527 2.337296 2.120952 1.986636 2.357730 2.733158 2.639832 2.519112 2.932354 2.994578 2.752758 2.984223 3.173791 2.929591 2.938305 2.953492 2.978884 2.988240 3.054868 3.030677 3.037869 3.034831 3.074127 3.002390 3.329184 2.818369 3.095519 2.566352 2.722868 2.678337 2.716293 2.937906 2.722506 2.771621 2.907955 2.953600 6.417179 16.519875 16.532195 16.561574 34.770201 57.408705 57.405252 57.409161 57.408786 57.406340 57.407549 57.404050 57.395655 57.390214 57.393435 57.390624 57.381849 57.382370 135.435016 561.756464 1.056022473501D+03 PT2154.100S 2017-11-22T18:59:43.000+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 Cl F C C C C C C C C C C C C C H H H H H H H H H H 0.008346 -0.169481 -0.893331 0.601109 0.588252 -0.404769 -0.259737 -0.433399 -0.320728 -0.389976 -0.405542 -0.223878 -0.239966 0.329249 -0.242664 0.292698 0.234964 0.243407 0.231035 0.241666 0.257743 0.257599 0.231374 0.231178 0.234852 0.00000 -9.93304 -9.93003 -9.92890 -9.92807 -9.92774 -9.92066 -9.91896 -9.91833 -9.91791 -9.91637 -9.15799 -6.98350 -6.97042 -6.97021 -1.10851 -0.81251 -0.79227 -0.76056 -0.70390 -0.70131 -0.68986 -0.68600 -0.61922 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22402 0.97432 1.01192 1.08052 0.93423 1.80256 1.78503 1.79950 0.22777 0.22966 0.22820 0.91585 0.68685 0.87499 0.98330 0.65596 0.92118 1.13099 0.86132 1.02609 0.91658 1.15707 1.36014 1.39866 0.37395 0.48149 0.49607 1.17451 0.81382 0.71629 0.96108 0.90997 0.71669 0.91500 0.12967 0.11515 0.31444 1.17439 0.81399 0.75547 0.36890 0.88542 0.84254 0.86038 -0.16284 -0.00199 -0.08684 1.17438 0.81396 0.75410 0.38175 0.85062 0.82454 0.91359 -0.06281 0.02301 -0.20491 1.17440 0.81405 0.75456 0.55139 0.90584 0.83932 0.86118 0.02344 0.20135 0.20924 1.17439 0.81400 0.75498 0.55920 0.93458 0.82823 0.84594 0.10777 0.13806 0.16338 1.17440 0.81404 0.75295 0.55556 0.85988 0.82589 0.92285 0.14734 0.16644 0.20013 1.17439 0.81402 0.75296 0.54610 0.86478 0.83756 0.90980 0.12519 0.19757 0.13834 1.17434 0.81414 0.75038 0.54673 0.94115 0.83584 0.85553 0.14275 0.15967 0.15235 1.17434 0.81414 0.75067 0.54343 0.90182 0.85959 0.87129 0.05384 0.21441 0.19240 1.17442 0.81415 0.75609 0.52317 0.85892 0.82682 0.91753 0.11051 0.18938 0.05126 1.17442 0.81414 0.75567 0.52830 0.85725 0.81881 0.92769 0.08943 0.12945 0.13959 1.17456 0.81398 0.78352 0.32989 0.72846 0.85080 0.89903 0.00069 0.07704 0.01457 1.17443 0.81416 0.75613 0.53773 0.87281 0.82509 0.90217 0.17766 0.17987 -0.00418 0.51223 0.19635 0.51449 0.23824 0.51397 0.22376 0.51563 0.25094 0.51265 0.21690 0.50929 0.23142 0.50922 0.23282 0.51552 0.25406 0.51550 0.25354 0.51540 0.25202 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 Cl F C C C C C C C C C C C C C H H H H H H H H H H -0.079689 -0.202367 -0.766621 0.550566 0.531774 -0.334781 -0.320531 -0.419475 -0.360701 -0.372886 -0.375929 -0.222245 -0.234742 0.327472 -0.235877 0.291413 0.247267 0.262264 0.233433 0.270453 0.259289 0.257955 0.230419 0.230960 0.232580 0.00000 -6.83329699e-01 -7.11482726e-01 3.92176676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7369 -1.8084 0.9968 2.6983 -95.8730 -100.3249 -83.9415 9.6849 4.9608 2.9504 -2.4932 -6.9451 9.4383 9.6849 4.9608 2.9504 -43.3578 -83.6113 -3.1779 6.9539 -26.0028 9.1954 -0.1647 -20.7994 -1.1926 12.0308 -3970.7326 -1136.7617 -483.9912 211.9365 115.8339 -16.3557 -63.1957 -11.2920 -49.8217 -810.3471 -661.0244 -250.1117 -13.6182 -12.9671 2.6396 0 -1060.4315589 4.33E-9 3.024E-5 -1.8536038,-5.163536,7.0171398,7.2004942,3.6882617,2.1935814 C01 [X(C13H10Cl1F1)] -0.6833297 -0.7114827 0.3921767 @ -0.000007996 0.000077943 -0.000016381 -0.000104153 0.000041516 0.000015093 0.000028849 -0.000135578 0.000034892 -0.000018796 0.000039324 0.000027035 -0.000004073 0.000012065 -0.000031985 -0.000017779 -0.000011777 0.000004980 0.000012180 -0.000021695 -0.000027361 -0.000000880 -0.000009236 0.000017265 0.000027181 0.000003607 0.000020656 0.000008124 -0.000016734 -0.000022828 -0.000034765 0.000020722 -0.000003515 0.000005280 -0.000004884 -0.000006188 -0.000009601 -0.000015881 0.000007227 0.000125966 -0.000036514 -0.000006853 0.000000555 0.000009383 -0.000004811 -0.000005037 0.000019859 -0.000006477 0.000004620 -0.000004945 -0.000002394 -0.000011539 0.000016947 0.000002195 -0.000002089 -0.000005638 -0.000004061 -0.000000387 0.000002019 0.000004516 -0.000006695 0.000004660 0.000001558 0.000005304 0.000005697 -0.000001743 0.000005842 -0.000004117 -0.000001326 -0.000002040 0.000009432 0.000004200 0.000001930 0.000003825 -0.000003695 210.59050319999994 AuxInfo=1/0/N:15,12,13,8,9,6,7,10,11,5,4,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s2s10s11;s12s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000216256 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10ClF)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.59050319999994 0 1 AuxInfo=1/0/N:15,12,13,8,9,6,7,10,11,5,4,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s2s10s11;s12s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19069.inp" -scrdir="/scratch/" chk=000216256-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 000216256 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 35 19 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000043 0.029535 0.011624 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.287947e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.2615887349 178 412 178 57 57 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 25 25 25 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 0 210.59050319999994 AuxInfo=1/0/N:15,12,13,8,9,6,7,10,11,5,4,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s2s10s11;s12s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.585394 0.000000 1.954381 5.727204 0.000000 2.814990 4.213268 1.514612 0.000000 2.844014 6.586573 1.514543 2.585497 0.000000 3.441240 3.696789 2.525696 1.421411 3.851528 0.000000 3.757698 3.701997 2.571270 1.418382 3.008996 2.445498 0.000000 4.053882 7.273605 2.518517 3.490586 1.418465 4.585409 3.901860 0.000000 3.201261 7.056185 2.573481 3.386905 1.417890 4.767112 3.361601 2.443878 0.000000 4.668726 2.419852 3.834185 2.465632 5.026040 1.408653 2.836759 5.727318 5.807133 0.000000 4.908934 2.419659 3.864075 2.461084 4.407566 2.828837 1.411662 5.191128 4.710942 2.468299 0.000000 5.184882 8.273645 3.828122 4.724559 2.459700 5.906043 4.846858 1.413142 2.825492 6.964140 6.083448 0.000000 4.544594 8.085454 3.861502 4.647725 2.455453 6.047547 4.424566 2.820251 1.411549 7.030404 5.681303 2.444440 0.000000 5.249823 1.408739 4.318540 2.804529 5.211912 2.412589 2.417696 5.945154 5.746979 1.406650 1.404444 7.006137 6.840401 0.000000 5.389073 8.644865 4.356506 5.203035 2.843407 6.535213 5.069365 2.448593 2.451633 7.541040 6.301166 1.413319 1.414967 7.406315 0.000000 2.413916 6.170364 1.101528 2.156723 2.160470 2.653411 3.414259 2.637573 3.434395 4.039095 4.579425 4.037332 4.594426 4.790445 4.839768 0.000000 3.368151 4.582721 2.712849 2.180388 4.166099 1.095985 3.438449 4.802385 5.216501 2.167461 3.924776 6.196559 6.521204 3.408283 6.942044 2.439313 0.000000 3.944563 4.583466 2.795163 2.180018 2.665876 3.439355 1.093682 3.563582 2.643094 3.930304 2.168007 4.252225 3.518265 3.409377 4.235721 3.763852 4.345819 0.000000 4.371686 7.243216 2.707746 3.586924 2.181366 4.397112 4.229344 1.096983 3.439370 5.541942 5.408519 2.176033 3.917214 5.939712 3.440120 2.401421 4.454202 4.143833 0.000000 2.824451 6.872884 2.790307 3.413212 2.174150 4.733177 3.325087 3.434114 1.095241 5.699404 4.586006 3.920165 2.179984 5.602254 3.445000 3.778781 5.214507 2.676749 4.341523 0.000000 5.407084 2.644571 4.717866 3.465891 5.995634 2.192886 3.930085 6.636160 6.839787 1.093580 3.449850 7.911874 8.083812 2.172385 8.562594 4.752869 2.523700 5.023572 6.335292 6.719019 0.000000 5.771170 2.643378 4.761159 3.460677 5.069359 3.922274 2.193142 5.808634 5.151321 3.449584 1.093715 6.510852 5.934913 2.169414 6.569303 5.547295 5.018209 2.521203 6.127746 5.004698 4.336790 0.000000 6.129925 8.944948 4.693820 5.550504 3.449067 6.622666 5.703328 2.176069 3.920991 7.649035 6.861200 1.095535 3.439568 7.721422 2.180104 4.721490 6.853963 5.167580 2.500399 5.015539 8.543887 7.272179 0.000000 5.149192 8.638157 4.744434 5.437307 3.445190 6.849466 5.060286 3.915824 2.173914 7.760086 6.222403 3.438272 1.095653 7.456891 2.179898 5.555518 7.373150 4.073664 5.012764 2.507431 8.829456 6.340091 4.346948 0.000000 6.435575 9.548709 5.452014 6.265453 3.939006 7.601434 6.037356 3.442259 3.444443 8.566773 7.201932 2.180510 2.182391 8.359134 1.095607 5.913061 8.024885 5.143118 4.345332 4.350763 9.594996 7.364711 2.514267 2.513836 0.000000 C13H10ClF 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 0 210.59050319999994 AuxInfo=1/0/N:15,12,13,8,9,6,7,10,11,5,4,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25ClFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s2s10s11;s12s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8970395 0.2987956 0.2569441 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= 6555 NPrTT= 33240 LenC2= 5942 LenP2D= 19905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.68D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1060.24361400433 -1060.29753918758 -0.053925183250 -1060.41313177617 -0.115592588591 -1060.41699449541 -0.003862719240 -1060.43059862925 -0.013604133839 -1060.43138011251 -0.000781483265 -1060.43144243924 -0.000062326730 -1060.43145378898 -0.000011349736 -1060.43154959267 -0.000095803694 -1060.43154977072 -0.000000178044 -1060.43154976612 0.000000004600 -1060.43154988375 -0.000000117635 -1060.43154989113 -0.000000007377 -1060.43154989157 -0.000000000438 -1060.43154989158 -0.000000000008 -1060.43154989162 -0.000000000039 -1060.43154989 16 1.056022522462e+03 -4.459485669767e+03 1.359770008678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781475. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.84D-15 1.28D-09 XBig12= 3.54D+02 1.14D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.84D-15 1.28D-09 XBig12= 8.18D+01 2.32D+00. 75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 5.27D-01 6.57D-02. 75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 2.89D-04 1.62D-03. 60 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 4.58D-08 1.98D-05. 11 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 4.68D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 1.26D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 374 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.616 13.345 129.390 7.290 8.036 119.251 321.880 25.474 257.130 19.750 23.538 250.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1221.100S 2017-11-22T19:04:56.000+01:00 -100.67940 -24.28017 -10.00075 -9.97856 -9.93774 -9.93302 -9.93005 -9.92891 -9.92808 -9.92774 -9.92065 -9.91896 -9.91832 -9.91791 -9.91636 -9.15799 -6.98350 -6.97041 -6.97020 -1.10851 -0.81251 -0.79227 -0.76056 -0.70390 -0.70131 -0.68985 -0.68600 -0.61923 -0.58054 -0.55972 -0.55650 -0.52908 -0.49242 -0.47520 -0.45391 -0.44031 -0.42186 -0.41643 -0.40818 -0.39989 -0.39823 -0.38567 -0.38290 -0.36848 -0.35704 -0.34636 -0.33042 -0.32334 -0.31729 -0.31073 -0.30873 -0.25824 -0.25169 -0.24809 -0.23848 -0.23459 -0.22499 -0.08345 -0.06014 -0.05076 -0.04700 -0.00796 0.04246 0.07486 0.08486 0.08770 0.10152 0.10951 0.12037 0.13098 0.13435 0.13730 0.14343 0.15025 0.15705 0.16072 0.18985 0.19406 0.20171 0.20787 0.23494 0.24385 0.25067 0.26534 0.26654 0.27670 0.28777 0.30110 0.30882 0.31470 0.31801 0.32963 0.33526 0.34257 0.34464 0.35081 0.35814 0.36394 0.36792 0.37317 0.37928 0.38613 0.39344 0.40099 0.40523 0.41295 0.41838 0.42767 0.44018 0.45038 0.45927 0.47467 0.47889 0.49368 0.51780 0.52058 0.54605 0.58052 0.59819 0.60463 0.60852 0.62173 0.63208 0.64320 0.65675 0.67757 0.68327 0.70227 0.71919 0.72827 0.75232 0.80309 0.85542 0.87840 0.88729 0.90162 0.90642 0.91143 0.91366 0.93336 0.96269 0.98650 0.99707 1.01412 1.04294 1.05747 1.07193 1.09641 1.10854 1.15578 1.18572 1.21302 1.24062 1.29186 1.31697 1.35779 1.44809 1.49003 1.92219 5.92355 5.94047 5.94997 8.70803 22.24735 22.35480 22.48839 22.52693 22.54286 22.54904 22.59565 22.63108 22.66545 22.66762 22.67139 22.75473 22.76557 52.98319 217.58400 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 Cl F C C C C C C C C C C C C C H H H H H H H H H H -0.079665 -0.202367 -0.766482 0.550311 0.531972 -0.334650 -0.320598 -0.419567 -0.360703 -0.372964 -0.375946 -0.222263 -0.234758 0.327534 -0.235888 0.291362 0.247271 0.262285 0.233446 0.270423 0.259321 0.257967 0.230426 0.230956 0.232579 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 Cl F C C C C C C C C C C C C C -0.079665 -0.202367 -0.475120 0.550311 0.531972 -0.087379 -0.058313 -0.186121 -0.090279 -0.113644 -0.117980 0.008162 -0.003802 0.327534 -0.003309 0.00000 -6.78303335e-01 -6.21909404e-01 5.28877248e-01 1.87616088e+02 1.33447700e+01 1.29389925e+02 7.29001209e+00 8.03626695e+00 1.19251189e+02 -8.2461 -1.5594 -0.0018 0.0007 0.0017 10.4668 14.6788 38.6787 64.0659 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 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 13.4994 38.6337 64.0570 85.7755 143.7411 183.6924 223.8932 256.4227 295.2206 353.1873 389.1421 401.3509 410.9955 454.2878 507.3750 532.7792 600.7119 611.6872 629.7721 662.4623 701.9853 719.4347 742.4728 782.8618 819.5067 820.0129 840.2738 854.4914 858.4758 928.6145 952.4680 967.3536 979.8904 989.2305 998.6014 1006.0758 1027.7502 1082.0817 1108.4515 1157.4082 1169.9717 1174.4750 1181.4304 1190.4987 1203.1727 1215.8254 1280.4068 1304.0344 1332.8951 1379.3705 1392.8275 1412.4281 1439.2782 1482.3416 1494.5090 1591.3437 1600.4534 1609.8726 1611.6994 3069.0715 3121.1537 3130.0380 3138.2008 3142.0701 3153.2944 3157.9150 3167.1667 3176.4141 3179.4930 4.3384 4.1497 6.1944 8.7859 8.3735 8.4057 5.2951 6.1477 7.5499 7.1471 5.4023 2.8679 2.9589 5.2874 3.0251 4.6811 5.3095 6.2773 6.7389 5.2284 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