Gaussian 09 GINC-KIMIK2035 CBGUSER 000276250 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 239.10710959999983 0 1 AuxInfo=1/0/N:16,14,13,11,12,9,8,10,15,17,1,2,3,7,5,6,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:27FFFOOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;;;s7;s4;s5s8;s8;s9s10;s9s11;s4;s6s7;s14;s1s2s3s15;s11;s12;s13;s7;s14;s14;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4083.inp" -scrdir="/scratch/" chk=000276250.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 000276250 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 9 9 10 11 11 12 13 14 14 14 15 16 16 16 17 17 17 9 14 10 27 15 8 15 21 10 11 12 13 12 13 18 19 20 16 22 23 17 24 25 26 1.3405 1.3334 1.3406 1.3608 1.471 1.3626 0.9955 1.205 1.4413 1.3907 1.0218 1.414 1.412 1.3969 1.4205 1.4044 1.3821 1.0923 1.0853 1.0879 1.514 1.1036 1.1033 1.5682 1.0965 1.0994 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 8 8 15 7 7 10 4 4 12 5 5 8 8 8 13 9 9 10 9 9 11 4 4 4 16 16 22 6 6 7 14 14 14 24 24 25 1 1 1 2 2 3 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 16 16 16 16 16 16 17 17 17 17 17 17 14 27 15 21 21 10 11 11 12 13 13 8 12 12 13 18 18 10 19 19 11 20 20 16 22 23 22 23 23 7 17 17 24 25 26 25 26 26 2 3 15 3 15 15 118.6039 112.6674 120.4547 114.8893 121.5802 120.2665 120.7896 118.9425 125.2721 112.9147 121.8131 123.8282 114.7004 121.46 120.7001 119.2734 120.0263 117.8763 123.3747 118.7452 119.1818 118.9512 121.8641 102.8752 108.1539 108.1358 113.0775 113.1158 110.945 126.2925 119.6707 113.8863 111.3421 111.4508 111.3698 108.0227 107.9659 106.473 105.0215 104.6313 114.6161 105.0026 112.1489 114.4483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 27 27 15 15 21 21 8 8 21 21 7 7 11 11 7 7 10 10 4 4 13 13 4 4 12 12 5 5 8 8 8 8 18 18 4 4 4 22 22 22 23 23 23 6 6 6 7 7 7 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 9 9 14 14 14 10 10 8 8 8 8 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 12 13 16 22 23 8 12 10 11 10 11 6 17 6 17 5 12 5 12 13 18 13 18 10 19 10 19 11 20 11 20 9 19 9 19 9 20 9 20 24 25 26 24 25 26 24 25 26 1 2 3 1 2 3 -1.2092 178.9148 -179.3619 -59.4878 60.7283 -5.2167 176.0002 91.3451 -89.0793 -108.1778 71.3977 -13.3028 171.2057 -172.4576 12.0508 -1.017 177.6869 179.3997 -1.8964 -177.7844 2.0681 1.7967 -178.3508 179.9358 0.6507 -0.1986 -179.4837 179.9993 -0.6073 0.1184 179.5118 179.9159 -0.765 1.101 -179.5799 -0.9287 179.6963 179.2199 -0.1551 179.5987 -59.7096 59.0349 63.1883 -176.1199 -57.3754 -63.9945 56.6972 175.4417 -117.0761 2.5479 122.0252 58.7423 178.3664 -62.1564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 162 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= 6338 LenP2D= 20978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.32D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00103 0.00580 0.00754 0.01130 0.01550 0.01736 0.01858 0.01968 0.02052 0.02073 0.02090 0.02138 0.02196 0.02252 0.02414 0.03325 0.05462 0.05699 0.05754 0.05803 0.08003 0.09541 0.11005 0.11188 0.13467 0.15190 0.15933 0.15949 0.15998 0.16002 0.16069 0.16117 0.19325 0.19813 0.20580 0.21869 0.22416 0.23118 0.23483 0.23883 0.24871 0.25050 0.25416 0.25695 0.29442 0.30549 0.31071 0.31917 0.33274 0.33312 0.33724 0.33787 0.34079 0.34477 0.34669 0.35087 0.35546 0.36422 0.38465 0.39717 0.40522 0.41948 0.43325 0.43977 0.44267 0.46030 0.47842 0.48531 0.52185 0.54529 0.57858 0.60789 0.94099 1.30569 RFO step: Lambda=-2.95148384D-07. 1 2 3 0.00109157 0.00000157 0.00000000 0.00000105 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 D53 D54 2.65244 2.64660 2.70758 2.63573 2.79910 2.60486 1.93723 2.41200 2.71761 2.57376 1.94057 2.71249 2.69189 2.66322 2.68789 2.68196 2.63947 2.07502 2.06391 2.06428 2.88248 2.09525 2.09513 2.91744 2.08825 2.08473 2.08474 2.05955 1.96586 2.28837 1.98398 2.01022 2.20355 2.00563 2.07366 2.17287 2.01491 2.09540 2.20518 2.00757 2.07014 2.13355 2.07558 2.07405 2.11982 2.13962 2.02372 2.07375 2.08389 2.12554 1.86398 1.90410 1.90438 1.94621 1.94624 1.89805 2.23330 2.05711 1.99277 1.91896 1.93274 1.93289 1.89325 1.89311 1.89186 1.87900 1.86141 1.94826 1.86404 1.94722 1.95879 -0.00241 3.14041 3.13536 -1.04204 1.02939 -0.21399 2.95427 0.21152 -2.95914 -2.97015 0.14238 -0.01998 3.12595 -3.12102 0.02492 0.00584 3.11991 -3.10567 0.00840 -3.11669 0.02852 -0.00184 -3.13982 -3.13414 -0.00122 0.00617 3.13910 3.14108 -0.00229 0.00065 3.14046 3.10645 -0.02702 -0.01067 3.13904 -0.00274 3.14067 3.13523 -0.00454 3.14072 -1.05049 1.04883 1.06206 -3.12915 -1.02982 -1.06346 1.02852 3.12784 -1.10616 0.99704 3.08835 2.03156 -2.14843 -0.05712 0.00008 0.00002 -0.00006 0.00001 0.00001 0.00002 -0.00018 0.00013 -0.00004 -0.00002 -0.00001 -0.00008 -0.00004 0.00001 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00007 -0.00021 0.00011 0.00010 -0.00019 0.00015 0.00005 0.00001 0.00000 0.00000 -0.00013 0.00011 0.00002 -0.00004 0.00002 0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00012 0.00020 -0.00020 0.00000 -0.00001 -0.00008 -0.00011 0.00012 0.00004 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00008 -0.00002 0.00005 -0.00007 0.00001 -0.00009 0.00005 0.00004 0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00004 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00007 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00010 0.00004 -0.00006 -0.00012 0.00002 0.00006 0.00009 -0.00015 -0.00016 -0.00015 0.00251 0.00187 -0.00181 -0.00161 -0.00189 -0.00169 -0.00031 -0.00009 -0.00023 -0.00001 -0.00028 0.00038 -0.00050 0.00017 -0.00035 -0.00027 -0.00016 -0.00009 -0.00004 0.00003 -0.00008 0.00000 0.00005 -0.00003 0.00009 0.00001 0.00054 0.00047 -0.00005 -0.00012 0.00004 0.00012 -0.00004 0.00004 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00218 0.00216 0.00202 0.00198 0.00197 0.00182 0.00024 -0.00006 0.00000 0.00001 -0.00002 0.00003 -0.00014 0.00008 0.00003 -0.00004 -0.00002 0.00007 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00006 0.00000 -0.00005 0.00012 -0.00011 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00004 -0.00006 -0.00003 0.00009 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00008 -0.00012 -0.00006 0.00004 0.00018 0.00003 0.00021 0.00006 0.00008 0.00010 0.00006 0.00066 0.00083 -0.00122 -0.00087 -0.00098 -0.00063 0.00026 0.00039 0.00002 0.00014 0.00029 0.00012 -0.00008 -0.00025 -0.00009 -0.00032 0.00025 0.00001 -0.00009 -0.00011 0.00007 0.00004 0.00006 0.00014 -0.00008 0.00000 -0.00005 -0.00003 0.00010 0.00012 -0.00008 -0.00016 0.00016 0.00008 0.00010 0.00008 0.00012 0.00008 0.00006 0.00010 0.00013 0.00011 0.00016 -0.00078 -0.00081 -0.00061 -0.00090 -0.00092 -0.00072 0.00012 0.00014 -0.00019 0.00001 -0.00003 -0.00005 -0.00025 0.00020 0.00008 -0.00004 -0.00001 0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00011 -0.00007 -0.00003 0.00003 -0.00006 0.00004 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00005 -0.00002 -0.00010 0.00012 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 -0.00002 -0.00002 -0.00001 0.00006 0.00004 0.00026 0.00015 -0.00007 -0.00006 -0.00009 0.00318 0.00270 -0.00303 -0.00247 -0.00287 -0.00231 -0.00005 0.00029 -0.00021 0.00013 0.00000 0.00049 -0.00058 -0.00009 -0.00044 -0.00059 0.00008 -0.00007 -0.00013 -0.00008 -0.00001 0.00004 0.00011 0.00011 0.00001 0.00001 0.00049 0.00044 0.00005 0.00000 -0.00004 -0.00004 0.00011 0.00012 0.00009 0.00007 0.00011 0.00005 0.00004 0.00007 0.00014 0.00012 0.00016 0.00140 0.00136 0.00141 0.00109 0.00105 0.00110 2.65256 2.64674 2.70739 2.63574 2.79907 2.60481 1.93698 2.41221 2.71769 2.57372 1.94056 2.71253 2.69184 2.66322 2.68789 2.68195 2.63948 2.07502 2.06391 2.06427 2.88249 2.09526 2.09513 2.91740 2.08825 2.08473 2.08473 2.05959 1.96584 2.28848 1.98391 2.01019 2.20357 2.00557 2.07370 2.17286 2.01491 2.09541 2.20521 2.00760 2.07010 2.13354 2.07556 2.07408 2.11984 2.13960 2.02372 2.07374 2.08390 2.12554 1.86401 1.90412 1.90441 1.94620 1.94623 1.89800 2.23328 2.05701 1.99288 1.91893 1.93274 1.93289 1.89326 1.89311 1.89189 1.87895 1.86139 1.94824 1.86402 1.94728 1.95883 -0.00215 3.14056 3.13529 -1.04210 1.02931 -0.21082 2.95697 0.20849 -2.96161 -2.97303 0.14006 -0.02004 3.12624 -3.12123 0.02505 0.00585 3.12040 -3.10624 0.00831 -3.11712 0.02793 -0.00176 -3.13989 -3.13427 -0.00129 0.00616 3.13914 3.14119 -0.00218 0.00065 3.14047 3.10694 -0.02658 -0.01062 3.13905 -0.00279 3.14063 3.13535 -0.00442 3.14081 -1.05042 1.04894 1.06212 -3.12911 -1.02975 -1.06332 1.02864 3.12800 -1.10477 0.99839 3.08976 2.03264 -2.14738 -0.05601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000045 0.006212 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.788533e-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 9 9 10 11 11 12 13 14 14 14 15 16 16 16 17 17 17 9 14 10 27 15 8 15 21 10 11 12 13 12 13 18 19 20 16 22 23 17 24 25 26 1.4036 1.4005 1.4328 1.3948 1.4812 1.3784 1.0251 1.2764 1.4381 1.362 1.0269 1.4354 1.4245 1.4093 1.4224 1.4192 1.3967 1.0981 1.0922 1.0924 1.5253 1.1088 1.1087 1.5438 1.1051 1.1032 1.1032 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 8 8 15 7 7 10 4 4 12 5 5 8 8 8 13 9 9 10 9 9 11 4 4 4 16 16 22 6 6 7 14 14 14 24 24 25 1 1 1 2 2 3 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 16 16 16 16 16 16 17 17 17 17 17 17 14 27 15 21 21 10 11 11 12 13 13 8 12 12 13 18 18 10 19 19 11 20 20 16 22 23 22 23 23 7 17 17 24 25 26 25 26 26 2 3 15 3 15 15 118.0034 112.6353 131.114 113.6738 115.1771 126.2539 114.914 118.8119 124.4964 115.4458 120.0577 126.3473 115.0254 118.6104 122.2434 118.922 118.8343 121.4567 122.591 115.9506 118.8174 119.3979 121.7846 106.7981 109.097 109.113 111.5099 111.5112 108.7503 127.9586 117.8638 114.1771 109.9483 110.7379 110.7466 108.4754 108.4669 108.3959 107.659 106.6509 111.6273 106.8014 111.5673 112.2304 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 14 14 9 9 9 27 27 15 15 21 21 8 8 21 21 7 7 11 11 7 7 10 10 4 4 13 13 4 4 12 12 5 5 8 8 8 8 18 18 4 4 4 22 22 22 23 23 23 6 6 6 7 7 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 9 9 14 14 14 10 10 8 8 8 8 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 12 13 16 22 23 8 12 10 11 10 11 6 17 6 17 5 12 5 12 13 18 13 18 10 19 10 19 11 20 11 20 9 19 9 19 9 20 9 20 24 25 26 24 25 26 24 25 26 1 2 3 1 2 -0.1381 179.932 179.6429 -59.7047 58.9799 -12.261 169.2671 12.1191 -169.5461 -170.1773 8.1575 -1.1449 179.1038 -178.821 1.4277 0.3348 178.7576 -177.9415 0.4813 -178.5731 1.6343 -0.1056 -179.8983 -179.5731 -0.0697 0.3538 179.8572 179.9704 -0.1315 0.0371 179.9353 177.9866 -1.5481 -0.6115 179.8538 -0.1573 179.9471 179.6356 -0.2601 179.95 -60.1888 60.0937 60.8517 -179.287 -59.0045 -60.9316 58.9296 179.2122 -63.3785 57.126 176.9492 116.3997 -123.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:16,14,13,11,12,9,8,10,15,17,1,2,3,7,5,6,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:27FFFOOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;;;s7;s4;s5s8;s8;s9s10;s9s11;s4;s6s7;s14;s1s2s3s15;s11;s12;s13;s7;s14;s14;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.121657 0.000000 2.121766 2.121493 0.000000 8.495555 8.791198 8.294161 0.000000 4.763561 5.630008 5.676945 4.777373 0.000000 3.340309 2.674512 3.366959 6.326278 3.694549 0.000000 2.954362 3.635938 2.978617 5.590630 2.901332 2.317245 0.000000 4.364706 4.862088 4.289536 4.150141 2.449755 2.858755 1.441346 0.000000 7.135052 7.484826 6.990789 1.360780 3.607674 5.077177 4.236802 2.795838 0.000000 5.050156 5.690359 5.438852 3.687291 1.362557 3.488692 2.476190 1.414043 2.399689 0.000000 5.379002 5.602032 4.775191 3.597056 3.709627 3.614735 2.480897 1.412014 2.417178 2.434295 0.000000 6.450419 6.987019 6.712178 2.449186 2.329884 4.602172 3.771237 2.458646 1.396924 1.404449 2.830885 0.000000 6.689022 6.889486 6.154291 2.318384 4.163092 4.675134 3.746984 2.428331 1.420527 2.802639 1.382124 2.461994 0.000000 9.305126 9.693410 9.370398 1.470951 5.055905 7.162167 6.520919 5.105915 2.435570 4.277371 4.847843 2.875747 3.689586 0.000000 2.450996 2.411248 2.448816 6.430002 3.555132 1.204956 1.390676 2.458330 5.102279 3.342291 3.330613 4.621416 4.586458 7.339012 0.000000 10.701987 11.005549 10.612364 2.334202 6.562741 8.455588 7.851096 6.414077 3.630816 5.722341 5.930441 4.336871 4.626158 1.514034 8.661539 0.000000 1.340465 1.333436 1.340595 7.920105 4.768279 2.404580 2.481825 3.836402 6.581933 4.750897 4.633958 6.089751 5.972006 8.851907 1.568216 10.178110 0.000000 5.313668 5.367287 4.292585 4.465751 4.606640 3.757528 2.699328 2.166813 3.413091 3.422725 1.092253 3.923067 2.148048 5.805705 3.367187 6.770245 4.431704 0.000000 7.093325 7.703400 7.584217 2.787288 2.512166 5.318336 4.623666 3.428486 2.190249 2.148562 3.915669 1.085270 3.462555 2.621704 5.411731 4.134033 6.853880 5.007719 0.000000 7.537417 7.611152 6.764753 2.495291 5.249459 5.479019 4.641341 3.426322 2.167417 3.889988 2.163669 3.431745 1.087937 3.965826 5.415479 4.566759 6.732885 2.503108 4.347825 0.000000 2.862789 3.936732 2.770654 6.068708 3.500432 3.215815 1.021791 2.088350 4.746221 3.120020 2.888413 4.354793 4.163692 7.036985 2.113373 8.333448 2.632505 2.916671 5.205741 4.977702 0.000000 9.142718 9.405022 9.325713 2.096021 4.787994 6.801449 6.482880 5.117415 2.708766 4.163502 5.031378 2.821434 4.011918 1.103632 7.133376 2.195503 8.677155 6.025618 2.386967 4.418384 7.127105 0.000000 9.180733 9.805966 9.405138 2.095569 4.790351 7.385604 6.480350 5.125681 2.717021 4.171964 5.049496 2.822741 4.027857 1.103338 7.426506 2.195744 8.877407 6.049943 2.381423 4.439145 6.895197 1.818222 0.000000 11.469590 11.816995 11.514002 3.324128 7.115913 9.241488 8.686582 7.265690 4.536829 6.432240 6.904328 5.027914 5.641017 2.168644 9.483428 1.096513 11.007832 7.788795 4.612052 5.646538 9.185743 2.576967 2.582422 0.000000 10.961273 11.360357 10.765365 2.580321 6.997956 8.903319 8.062207 6.636047 3.884366 6.075678 6.027283 4.740925 4.694245 2.172206 8.984689 1.099417 10.450435 6.786397 4.665914 4.488668 8.426618 3.109241 2.540774 1.776801 0.000000 10.924911 11.020685 10.690818 2.573505 6.993889 8.434390 8.057945 6.623561 3.872319 6.065798 6.004399 4.736527 4.672226 2.171469 8.745282 1.099774 10.279779 6.756299 4.667576 4.458351 8.605095 2.543365 3.108603 1.776450 1.761800 0.000000 3.833471 4.812154 4.950743 5.615012 0.995508 3.218628 2.461263 2.548071 4.364967 1.973091 3.943343 3.202139 4.675662 6.005152 2.940434 7.502796 3.962481 4.671436 3.498070 5.755534 3.030403 5.734602 5.760893 8.089096 7.913250 7.891702 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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 -24.32439 -24.32390 -24.31610 -18.80676 -18.79890 -18.78696 -14.07253 -10.16641 -10.05225 -9.98525 -9.97517 -9.96400 -9.95404 -9.92303 -9.91097 -9.90616 -9.89659 -1.26217 -1.15681 -1.15344 -1.02752 -0.99850 -0.99208 -0.89447 -0.79052 -0.72525 -0.70512 -0.69432 -0.66130 -0.60984 -0.59433 -0.57813 -0.56875 -0.55692 -0.55484 -0.54895 -0.51962 -0.48613 -0.46583 -0.45174 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AuxInfo=1/0/N:16,14,13,11,12,9,8,10,15,17,1,2,3,7,5,6,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:27FFFOOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;;;s7;s4;s5s8;s8;s9s10;s9s11;s4;s6s7;s14;s1s2s3s15;s11;s12;s13;s7;s14;s14;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263676 0.000000 2.274977 2.274733 0.000000 8.896750 8.924313 8.140927 0.000000 5.170099 5.359382 5.498670 4.841035 0.000000 2.952920 2.902473 3.635495 6.908568 2.582202 0.000000 3.398097 3.442894 2.646068 5.662606 3.103197 2.371214 0.000000 4.731545 4.766582 4.033889 4.234892 2.511125 3.093728 1.438097 0.000000 7.513560 7.544872 6.786962 1.394767 3.674528 5.563786 4.274408 2.842648 0.000000 5.414701 5.516077 5.195997 3.770043 1.378432 3.164526 2.563180 1.435389 2.467381 0.000000 5.727168 5.697783 4.563599 3.664554 3.767910 4.462254 2.413135 1.424487 2.426786 2.461773 0.000000 6.804889 6.887496 6.459658 2.481548 2.359961 4.553056 3.818394 2.454699 1.409317 1.419232 2.801521 0.000000 7.047294 7.027977 5.959313 2.381865 4.235381 5.532093 3.725678 2.470442 1.422370 2.862459 1.396747 2.453035 0.000000 9.661863 9.725934 9.174396 1.481221 5.052912 7.420073 6.584151 5.153352 2.465649 4.311330 4.891501 2.892113 3.743904 0.000000 2.439452 2.436088 2.471860 6.724026 3.143856 1.276378 1.361973 2.549304 5.331975 3.193524 3.733121 4.595427 4.984504 7.472272 0.000000 11.111531 11.162543 10.512581 2.413837 6.578077 8.929044 7.974095 6.536315 3.726370 5.802342 6.076548 4.387224 4.784419 1.525345 8.931217 0.000000 1.403612 1.400520 1.432790 8.088507 4.660785 2.419615 2.441469 3.853853 6.695468 4.699712 4.786326 6.081852 6.143774 8.933592 1.543845 10.363712 0.000000 5.640430 5.556747 4.114326 4.533710 4.676216 4.886617 2.584419 2.178944 3.420230 3.454159 1.098052 3.899561 2.153128 5.856791 3.925658 6.937204 4.656521 0.000000 7.433671 7.548683 7.329725 2.796953 2.494773 4.987462 4.690395 3.421545 2.199358 2.136269 3.892873 1.092172 3.460099 2.608921 5.271929 4.124772 6.801321 4.990857 0.000000 7.870316 7.820367 6.579761 2.576304 5.326489 6.547816 4.592813 3.466368 2.177567 3.954689 2.179793 3.437270 1.092369 4.054871 5.905553 4.785833 6.944381 2.501920 4.362539 0.000000 3.463132 3.521735 2.095260 6.054711 4.100189 3.228511 1.026908 2.075720 4.714374 3.414046 2.480540 4.524106 3.874634 7.131170 2.024724 8.437146 2.478052 2.198191 5.483870 4.554922 0.000000 9.601486 9.470230 9.167396 2.120846 4.774805 7.135456 6.551151 5.157425 2.748954 4.187842 5.076152 2.837809 4.073007 1.108758 7.315640 2.190034 8.812808 6.080840 2.368552 4.516283 7.188765 0.000000 9.393855 9.687115 9.132410 2.121003 4.741654 7.214601 6.533015 5.148100 2.744066 4.172942 5.071455 2.826229 4.070656 1.108694 7.339788 2.190002 8.812204 6.079222 2.351358 4.517930 7.135273 1.802452 0.000000 11.789989 11.860933 11.340225 3.386239 7.030386 9.487036 8.750825 7.320791 4.595713 6.432765 7.002627 5.019787 5.766577 2.167480 9.613776 1.105054 11.089347 7.915298 4.536011 5.851235 9.290359 2.535799 2.536300 0.000000 11.310292 11.522659 10.673638 2.667424 7.034414 9.340554 8.210034 6.791203 3.993931 6.180493 6.207563 4.805423 4.880458 2.176100 9.243421 1.103192 10.623052 6.990526 4.666322 4.739006 8.586243 3.106596 2.534567 1.791878 0.000000 11.481916 11.342048 10.702987 2.666765 7.056780 9.279997 8.224076 6.797931 3.996884 6.190425 6.210843 4.812149 4.881771 2.176212 9.224232 1.103195 10.623318 6.991279 4.675163 4.736581 8.630011 2.535183 3.106626 1.791786 1.789474 0.000000 4.305111 4.438175 4.817788 5.715105 1.025139 1.587956 2.724369 2.641544 4.463068 2.009646 4.042961 3.251574 4.786382 6.031404 2.365679 7.555472 3.820533 4.785036 3.500393 5.870242 3.745363 5.730006 5.754567 8.034275 8.004342 7.986931 0.000000 1.4428367 0.1677285 0.1552075 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= 179 180 180 180 180 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 6294 LenP2D= 20787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.13D-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= 179 179 179 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -965.538656975228 -965.373693570717 0.164963404511 -965.766140367446 -0.392446796729 -965.821819619832 -0.055679252386 -965.897184851721 -0.075365231889 -965.900623229879 -0.003438378158 -965.901080120248 -0.000456890369 -965.901195424091 -0.000115303843 -965.901205088969 -0.000009664878 -965.901182246384 0.000022842585 -965.901182187311 0.000000059073 -965.901182512417 -0.000000325107 -965.901182547189 -0.000000034771 -965.901182561485 -0.000000014296 -965.901182562621 -0.000000001136 -965.901182562686 -0.000000000065 -965.901182562715 -0.000000000029 -965.901182562752 -0.000000000037 -965.901182563 18 9.627632070614e+02 -4.704587656484e+03 1.559183173007e+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. 1.39888660e+00 2.66688739e-01 1.04061493e+00 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 -0.002953873 0.068352138 0.029469654 -0.026946407 -0.009987425 -0.060220460 -0.002171783 -0.055351514 0.050277563 0.016349261 -0.004453212 -0.001156880 -0.018137785 0.025087611 -0.004955940 0.019377983 -0.010597401 -0.067471891 0.001033913 -0.003243235 0.001782549 0.003827698 0.001238916 -0.002318647 -0.009931048 -0.010120600 0.004941810 0.002830471 -0.010583090 0.004205179 -0.011509719 -0.000970484 0.003043450 0.000048164 -0.002822198 -0.000453724 0.005301129 -0.000694692 -0.001185234 -0.001226458 -0.009793482 0.002723127 -0.019514972 0.015006315 0.060772447 0.009851270 0.000535873 -0.001781227 0.031075755 -0.004089315 -0.014964595 -0.002150383 -0.001358478 0.000745155 0.001636417 0.003666223 -0.001236113 0.002182817 -0.002338571 0.000206708 -0.008311910 0.001516382 0.000619009 0.002016848 0.003917985 -0.002120456 0.002278892 0.004565008 -0.000629071 0.004195033 0.003899517 -0.001645950 -0.001099001 0.001239068 0.003637304 -0.002157990 -0.000480874 -0.003158411 0.004105677 -0.002140466 0.000874643 0.068352138 0.018740113 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -965.940014474274 -965.940169211370 -0.000154737096 -965.940169159002 0.000000052368 -965.940139253407 0.000029905595 -965.940137262100 0.000001991307 -965.940139695612 -0.000002433512 -965.940139683794 0.000000011818 -965.940139750004 -0.000000066210 -965.940139751923 -0.000000001919 -965.940139751976 -0.000000000053 -965.940139752005 -0.000000000029 -965.940139752 11 9.616882125018e+02 -4.673493148351e+03 1.544120567042e+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. (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 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13105 0.86121 1.03415 0.91119 1.35294 1.24463 1.30723 0.45323 0.40084 0.43748 1.13105 0.86121 1.03431 0.91077 1.30761 1.40058 1.19726 0.42642 0.49013 0.37198 1.13103 0.86124 1.03033 0.91309 1.40789 1.18070 1.31815 0.50386 0.37871 0.45509 1.13234 0.85933 0.94617 0.90828 0.98797 1.17178 1.26702 0.18936 0.35714 0.43844 1.13226 0.85947 0.94352 0.89674 1.14349 1.08141 1.24339 0.30207 0.34199 0.48118 1.13248 0.85923 0.96633 0.88359 1.28019 1.04864 1.06030 0.44056 0.27058 0.34041 1.15916 0.83109 0.82817 0.74815 0.98042 1.04583 1.08848 0.15138 0.25343 0.35818 1.17426 0.81414 0.75067 0.30787 0.76980 0.93105 0.90403 -0.10130 -0.12907 0.17184 1.17447 0.81401 0.77888 0.29327 0.77388 0.93015 0.82617 -0.04831 -0.05200 0.13604 1.17444 0.81392 0.77165 0.32132 0.93291 0.79479 0.80257 0.03787 0.03027 0.15780 1.17436 0.81409 0.74931 0.56176 0.93475 0.88269 0.80503 0.14526 0.09922 0.23190 1.17424 0.81409 0.74179 0.55340 0.90137 0.91134 0.84882 0.07835 0.16876 0.26484 1.17431 0.81414 0.74615 0.54804 0.90754 0.90742 0.82540 0.07083 0.16867 0.22521 1.17443 0.81421 0.74854 0.61250 0.82851 0.82213 0.92864 0.04425 0.10925 0.16270 1.17438 0.81433 0.78823 0.22191 0.86999 0.84289 0.82107 0.07774 0.09827 0.13093 1.17421 0.81433 0.72503 0.69210 0.86290 0.92241 0.93567 0.12502 0.20357 0.22864 1.17491 0.81376 0.82208 0.33418 0.88690 0.69042 0.70142 0.11281 0.07699 0.07568 0.51460 0.26235 0.50991 0.21312 0.51062 0.23103 0.48485 0.15734 0.51425 0.26988 0.51429 0.27006 0.50714 0.28134 0.50831 0.25885 0.50830 0.25875 0.44409 0.16727 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 -0.133953 -0.131309 -0.180103 -0.257820 -0.425514 -0.282312 -0.444278 0.406711 0.373434 0.162469 -0.398363 -0.457024 -0.387698 -0.245144 0.160268 -0.683877 0.310858 0.223050 0.276967 0.258350 0.357811 0.215871 0.215648 0.211522 0.232842 0.232955 0.388638 0.00000 1.42732809e+00 -9.91872813e-01 4.86921774e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6279 -2.5211 1.2376 4.5880 -93.5781 -101.4302 -100.1284 9.7431 -6.1943 -0.0511 4.8008 -3.0513 -1.7495 9.7431 -6.1943 -0.0511 122.5717 -66.1893 26.7134 -8.3780 -0.7107 -5.4551 -9.1923 -19.3176 20.1512 -5.1662 -6447.6265 -722.1802 -317.9529 405.3352 -27.2600 234.3155 114.2771 76.0601 122.5381 -1275.0710 -1192.9905 -172.8001 39.9459 26.7162 83.8368 0 -965.9401398 9.051E-9 4.427E-5 3.5692633,-2.2685791,-1.3006842,7.2437936,-4.6052947,-0.0380038 C01 [X(C10H10F3N1O3)] 1.4273281 -0.9918728 0.4869218 @ -0.000039425 0.000046503 0.000046090 -0.000017879 -0.000000171 -0.000012320 -0.000001554 0.000052183 -0.000026273 -0.000003837 -0.000003644 -0.000005562 -0.000248293 0.000038411 -0.000043707 0.000075575 0.000112862 -0.000048501 -0.000015899 -0.000010778 0.000028378 0.000041383 -0.000001967 0.000014195 0.000002995 0.000000832 0.000003603 0.000021002 -0.000022725 0.000020503 -0.000020089 0.000002318 -0.000013078 -0.000016514 -0.000006390 -0.000012118 0.000002275 0.000009456 -0.000002783 0.000009027 -0.000003891 0.000009078 -0.000008933 -0.000101126 0.000032446 0.000004386 -0.000005698 0.000002992 0.000044947 -0.000089901 -0.000014391 -0.000004946 -0.000000461 -0.000004313 0.000000381 0.000004533 0.000004547 -0.000000814 -0.000001984 -0.000005186 -0.000000950 -0.000001238 -0.000021164 0.000001292 0.000006756 0.000000911 0.000001198 0.000002542 -0.000000392 -0.000000511 0.000004574 0.000003222 -0.000001532 -0.000000440 0.000001115 -0.000001054 0.000004770 -0.000002820 0.000177769 -0.000035325 0.000045529 239.10710959999983 AuxInfo=1/0/N:16,14,13,11,12,9,8,10,15,17,1,2,3,7,5,6,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:27FFFOOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;;;s7;s4;s5s8;s8;s9s10;s9s11;s4;s6s7;s14;s1s2s3s15;s11;s12;s13;s7;s14;s14;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000276250 EM64L-G09RevD.01 19-Mar-2018 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:16,14,13,11,12,9,8,10,15,17,1,2,3,7,5,6,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:27FFFOOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;;;s7;s4;s5s8;s8;s9s10;s9s11;s4;s6s7;s14;s1s2s3s15;s11;s12;s13;s7;s14;s14;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5742.inp" -scrdir="/scratch/" chk=000276250-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 000276250 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| 0.000252 0.000049 0.113814 0.032489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.236288e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.7442351315 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:16,14,13,11,12,9,8,10,15,17,1,2,3,7,5,6,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:27FFFOOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;;;s7;s4;s5s8;s8;s9s10;s9s11;s4;s6s7;s14;s1s2s3s15;s11;s12;s13;s7;s14;s14;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263676 0.000000 2.274977 2.274733 0.000000 8.896749 8.924313 8.140927 0.000000 5.170099 5.359382 5.498671 4.841035 0.000000 2.952919 2.902473 3.635495 6.908569 2.582202 0.000000 3.398097 3.442894 2.646068 5.662607 3.103197 2.371214 0.000000 4.731545 4.766582 4.033889 4.234893 2.511125 3.093729 1.438097 0.000000 7.513560 7.544872 6.786962 1.394767 3.674529 5.563787 4.274408 2.842649 0.000000 5.414700 5.516077 5.195997 3.770043 1.378432 3.164527 2.563180 1.435390 2.467381 0.000000 5.727168 5.697782 4.563599 3.664554 3.767910 4.462254 2.413135 1.424486 2.426785 2.461772 0.000000 6.804888 6.887495 6.459658 2.481549 2.359962 4.553056 3.818394 2.454698 1.409317 1.419232 2.801520 0.000000 7.047293 7.027977 5.959314 2.381865 4.235382 5.532093 3.725678 2.470442 1.422370 2.862459 1.396747 2.453035 0.000000 9.661862 9.725934 9.174397 1.481221 5.052912 7.420074 6.584151 5.153352 2.465649 4.311330 4.891501 2.892114 3.743904 0.000000 2.439452 2.436089 2.471861 6.724026 3.143856 1.276378 1.361973 2.549304 5.331975 3.193524 3.733121 4.595427 4.984504 7.472272 0.000000 11.111530 11.162542 10.512581 2.413836 6.578077 8.929043 7.974095 6.536315 3.726369 5.802342 6.076547 4.387224 4.784419 1.525344 8.931216 0.000000 1.403611 1.400520 1.432790 8.088508 4.660785 2.419615 2.441469 3.853853 6.695469 4.699712 4.786327 6.081852 6.143774 8.933592 1.543846 10.363712 0.000000 5.640429 5.556747 4.114326 4.533710 4.676216 4.886617 2.584418 2.178943 3.420230 3.454159 1.098052 3.899561 2.153128 5.856791 3.925657 6.937204 4.656522 0.000000 7.433670 7.548683 7.329725 2.796954 2.494773 4.987462 4.690395 3.421545 2.199359 2.136269 3.892873 1.092172 3.460099 2.608921 5.271929 4.124772 6.801321 4.990857 0.000000 7.870316 7.820367 6.579761 2.576304 5.326490 6.547816 4.592813 3.466368 2.177567 3.954689 2.179793 3.437270 1.092369 4.054871 5.905553 4.785834 6.944381 2.501920 4.362539 0.000000 3.463131 3.521735 2.095260 6.054712 4.100189 3.228511 1.026907 2.075720 4.714374 3.414047 2.480540 4.524106 3.874634 7.131170 2.024724 8.437145 2.478053 2.198190 5.483870 4.554922 0.000000 9.601485 9.470229 9.167396 2.120846 4.774805 7.135456 6.551151 5.157425 2.748954 4.187841 5.076151 2.837809 4.073007 1.108759 7.315639 2.190034 8.812808 6.080839 2.368552 4.516283 7.188765 0.000000 9.393855 9.687115 9.132410 2.121003 4.741654 7.214601 6.533016 5.148101 2.744067 4.172942 5.071455 2.826230 4.070657 1.108695 7.339787 2.190001 8.812205 6.079223 2.351358 4.517931 7.135273 1.802452 0.000000 11.789989 11.860933 11.340225 3.386238 7.030387 9.487036 8.750825 7.320791 4.595712 6.432764 7.002626 5.019788 5.766577 2.167480 9.613776 1.105054 11.089347 7.915298 4.536011 5.851235 9.290359 2.535800 2.536300 0.000000 11.310292 11.522659 10.673638 2.667424 7.034415 9.340554 8.210034 6.791203 3.993931 6.180493 6.207563 4.805424 4.880458 2.176100 9.243421 1.103192 10.623053 6.990526 4.666323 4.739007 8.586244 3.106597 2.534568 1.791878 0.000000 11.481916 11.342048 10.702988 2.666765 7.056781 9.279997 8.224076 6.797931 3.996884 6.190425 6.210843 4.812150 4.881771 2.176212 9.224232 1.103196 10.623319 6.991279 4.675163 4.736581 8.630011 2.535184 3.106626 1.791786 1.789474 0.000000 4.305111 4.438174 4.817789 5.715105 1.025139 1.587956 2.724369 2.641544 4.463069 2.009646 4.042961 3.251574 4.786383 6.031404 2.365678 7.555472 3.820533 4.785036 3.500393 5.870242 3.745363 5.730006 5.754568 8.034275 8.004343 7.986932 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:16,14,13,11,12,9,8,10,15,17,1,2,3,7,5,6,4/E:(11,12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.1/rA:27FFFOOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHH/rB:;;;;;;s7;s4;s5s8;s8;s9s10;s9s11;s4;s6s7;s14;s1s2s3s15;s11;s12;s13;s7;s14;s14;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4428366 0.1677285 0.1552075 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= 6294 LenP2D= 20787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.13D-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= 179 179 179 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -965.576605060514 -964.762148957529 0.814456102985 -965.427495212238 -0.665346254709 -965.849932778883 -0.422437566644 -965.875051479294 -0.025118700411 -965.936416068048 -0.061364588753 -965.939276289854 -0.002860221806 -965.939940686767 -0.000664396913 -965.940112997346 -0.000172310580 -965.940127175550 -0.000014178204 -965.940106576656 0.000020598894 -965.940106108485 0.000000468171 -965.940106911338 -0.000000802853 -965.940106951780 -0.000000040442 -965.940107010907 -0.000000059126 -965.940107016935 -0.000000006028 -965.940107017250 -0.000000000316 -965.940107017230 0.000000000020 -965.940107017233 -0.000000000003 -965.940107017 19 9.616883430135e+02 -4.673493522822e+03 1.544120837660e+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=168121629. 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= 7.30D+02 2.13D+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= 1.88D+02 2.40D+00. 81 vectors produced by pass 2 Test12= 9.60D-15 1.19D-09 XBig12= 6.06D-01 9.37D-02. 81 vectors produced by pass 3 Test12= 9.60D-15 1.19D-09 XBig12= 5.24D-04 3.22D-03. 65 vectors produced by pass 4 Test12= 9.60D-15 1.19D-09 XBig12= 1.06D-07 2.71D-05. 16 vectors produced by pass 5 Test12= 9.60D-15 1.19D-09 XBig12= 1.30D-11 5.00D-07. 3 vectors produced by pass 6 Test12= 9.60D-15 1.19D-09 XBig12= 2.66D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 408 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.238 12.393 129.726 -1.462 -0.183 68.953 431.673 66.719 302.128 -6.391 -3.052 110.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1294.700S 2018-03-19T11:01:53.000+01:00 -24.33738 -24.33081 -24.33032 -18.80418 -18.79671 -18.77854 -14.10005 -10.18290 -10.06382 -9.99265 -9.98229 -9.97612 -9.96626 -9.93645 -9.91808 -9.91591 -9.90155 -1.21921 -1.14296 -1.14120 -1.01122 -0.98084 -0.96436 -0.91691 -0.79412 -0.73562 -0.71079 -0.69520 -0.67366 -0.61492 -0.60427 -0.58046 -0.56101 -0.55187 -0.54491 -0.54076 -0.52300 -0.49088 -0.46746 -0.44599 -0.44016 -0.43090 -0.42189 -0.41761 -0.41458 -0.40888 -0.39543 -0.39093 -0.38634 -0.37619 -0.37222 -0.37085 -0.36726 -0.35352 -0.34815 -0.34502 -0.32017 -0.31738 -0.31146 -0.29638 -0.26529 -0.26166 -0.21889 -0.19603 -0.10540 -0.05032 -0.02608 -0.00737 0.01427 0.03614 0.04720 0.06032 0.06603 0.07983 0.09324 0.09437 0.11627 0.12329 0.13998 0.14493 0.14933 0.15427 0.16278 0.17191 0.17676 0.18839 0.19015 0.19586 0.22307 0.23146 0.23789 0.25167 0.25434 0.25989 0.26153 0.27968 0.28011 0.28325 0.28958 0.29264 0.30264 0.30810 0.32815 0.34001 0.34421 0.35332 0.35754 0.36845 0.38301 0.39286 0.40449 0.41528 0.42276 0.42717 0.42991 0.44639 0.46064 0.47862 0.48933 0.52186 0.52964 0.54101 0.55201 0.58595 0.61612 0.63119 0.65200 0.66829 0.68972 0.69904 0.73377 0.73850 0.74547 0.76425 0.78440 0.80287 0.80761 0.81664 0.84575 0.85436 0.86224 0.90151 0.91696 0.93578 0.93686 0.94800 0.96197 0.97772 0.99995 1.02196 1.03688 1.05303 1.06280 1.06928 1.07267 1.07726 1.09715 1.14019 1.15031 1.16421 1.20084 1.21067 1.24150 1.27091 1.31075 1.37449 1.44058 1.62620 1.74190 1.75492 1.80875 1.82695 2.12805 22.20392 22.27295 22.42306 22.48880 22.52364 22.56288 22.61584 22.62072 22.68838 22.75554 31.44272 41.49869 41.53928 41.56763 52.87223 52.89099 53.01850 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 -0.133950 -0.131308 -0.180120 -0.257830 -0.425517 -0.282331 -0.444336 0.406953 0.373555 0.162393 -0.398430 -0.457143 -0.387640 -0.245340 0.160242 -0.683831 0.310904 0.223096 0.276942 0.258335 0.357801 0.215911 0.215695 0.211526 0.232836 0.232951 0.388635 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 -0.133950 -0.131308 -0.180120 -0.257830 -0.036882 -0.282331 -0.086535 0.406953 0.373555 0.162393 -0.175334 -0.180200 -0.129305 0.186265 0.160242 -0.006517 0.310904 0.00000 1.48451395e+00 1.02483235e+00 -6.84608118e-02 2.41237821e+02 1.23925233e+01 1.29725954e+02 -1.46223560e+00 -1.83037344e-01 6.89532368e+01 -4.3186 -3.2646 -0.0006 0.0003 0.0009 3.4942 16.5749 26.2298 37.7185 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 16.3615 26.1724 37.6982 84.0365 91.9656 113.9203 145.6838 164.0408 210.0337 218.4476 239.4707 254.6522 273.7814 295.8587 339.5855 373.5981 383.8042 423.2820 440.8810 466.9094 495.2705 508.3439 538.5582 583.9321 617.3122 640.3366 666.0609 702.4869 711.5005 733.4529 775.1647 798.9873 822.6650 848.4938 855.1853 875.8147 896.2117 926.4475 976.0942 1010.9248 1032.9776 1036.8573 1082.0919 1112.8801 1121.7941 1136.0951 1183.5302 1198.6411 1243.1595 1265.8599 1276.5060 1284.6308 1359.9224 1370.5845 1400.7208 1401.7036 1461.2240 1472.5434 1476.1672 1484.7831 1497.2509 1540.2757 1585.6203 1617.9011 1640.5040 2899.2523 2965.8917 2998.9548 3026.2462 3096.3777 3107.8807 3114.9110 3184.0806 3186.2819 3481.1800 9.6506 11.4095 5.6318 4.1777 5.4195 1.8359 5.8880 5.0444 6.6549 6.7462 1.3003 7.2998 8.6060 7.8626 4.8847 5.9781 6.8325 9.3909 8.8157 3.4428 6.9791 7.3025 6.8123 7.1288 4.3142 13.2509 7.1846 2.9421 5.8456 1.2872 5.8086 1.4641 1.1746 3.7894 1.7216 3.4170 1.1398 1.3339 3.4061 11.6798 2.6465 12.2609 8.1583 2.0216 1.9570 1.4435 1.8360 2.9182 2.2889 1.1382 2.0509 3.1825 1.9683 1.3276 4.0216 1.5084 1.0397 1.9535 1.2022 1.2751 1.7044 2.1643 4.0166 6.5547 5.0091 1.0763 1.0556 1.0363 1.1077 1.0989 1.1015 1.0903 1.0939 1.0920 1.0762 0.0015 0.0046 0.0047 0.0174 0.0270 0.0140 0.0736 0.0800 0.1730 0.1897 0.0439 0.2789 0.3801 0.4055 0.3319 0.4916 0.5930 0.9913 1.0096 0.4422 1.0086 1.1118 1.1642 1.4322 0.9686 3.2012 1.8779 0.8554 1.7435 0.4080 2.0564 0.5507 0.4684 1.6074 0.7418 1.5443 0.5394 0.6745 1.9120 7.0327 1.6638 7.7662 5.6283 1.4752 1.4510 1.0977 1.5153 2.4703 2.0841 1.0746 1.9690 3.0944 2.1448 1.4693 4.6489 1.7461 1.3079 2.4958 1.5435 1.6563 2.2512 3.0253 5.9499 10.1090 7.9426 5.3305 5.4710 5.4913 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