Gaussian 09 GINC-KIMIK2028 CBGUSER 000291994 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:16,9,10,14,15,7,8,11,12,5,13,4,6,17,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:29OOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1;;s1;s4;s4;s5s7;s5s8;s6;s6;;s11s13;s12s13;s5;s2s3s13;s7;s8;s9;s10;s11;s12;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17533.inp" -scrdir="/scratch/" chk=000291994.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 000291994 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 15 16 16 16 4 6 17 29 17 7 8 9 10 16 11 12 9 18 10 19 20 21 14 22 15 23 14 15 17 24 25 26 27 28 1.4112 1.3776 1.3842 0.9941 1.2116 1.398 1.3979 1.4064 1.406 1.4932 1.4113 1.4026 1.3954 1.0884 1.3957 1.0887 1.0896 1.0896 1.3868 1.0887 1.3932 1.0879 1.4119 1.4053 1.4677 1.0953 1.0952 1.0986 1.101 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 17 1 1 7 9 9 10 1 1 11 4 4 9 4 4 10 5 5 7 5 5 8 6 6 14 6 6 15 14 14 15 11 11 13 12 12 13 5 5 5 26 26 27 2 2 3 1 2 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 16 16 16 16 16 16 17 17 17 6 29 7 8 8 10 16 16 11 12 12 9 18 18 10 19 19 7 20 20 8 21 21 14 22 22 15 23 23 15 17 17 13 24 24 13 25 25 26 27 28 27 28 28 3 13 13 119.0421 111.9146 120.705 116.078 122.943 119.7865 120.102 120.1066 112.7982 124.8422 122.3462 118.0428 120.6173 121.3372 118.0509 120.2995 121.6466 120.5935 119.9103 119.4955 120.5816 119.941 119.4774 118.4084 119.671 121.9206 118.3472 121.0713 120.5786 120.2983 118.1984 121.5032 120.2419 120.5263 119.2318 120.3576 120.2452 119.3972 112.4297 110.6983 112.4592 107.0619 106.8049 107.0628 118.5772 111.7548 129.668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 4 4 29 29 1 1 8 8 1 1 7 7 10 10 16 16 9 9 16 16 9 9 9 10 10 10 1 1 12 12 1 1 11 11 4 4 18 18 4 4 19 19 6 6 22 22 6 6 23 23 15 15 17 17 14 14 17 17 14 14 15 15 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 4 4 6 6 17 17 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 16 16 16 16 16 16 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 7 8 11 12 3 13 9 18 9 18 10 19 10 19 7 20 7 20 8 21 8 21 26 27 28 26 27 28 14 22 14 22 15 23 15 23 5 20 5 20 5 21 5 21 13 24 13 24 13 25 13 25 11 24 11 24 12 25 12 25 2 3 2 3 -67.0047 118.8337 173.2666 -8.0394 0.0929 -179.9421 -173.6437 5.7684 0.1059 179.5181 173.6657 -5.7107 -0.3521 -179.7285 0.1189 -179.5953 179.3081 -0.4061 -0.3736 179.6701 -179.5628 0.4809 150.4576 -89.8542 29.855 -30.3558 89.3325 -150.9584 178.8133 -1.1279 0.0821 -179.8591 -178.6715 0.7119 -0.0967 179.2867 0.0144 179.7298 -179.3933 0.3221 0.4802 -179.5633 179.8477 -0.1958 0.0778 179.9883 -179.9824 -0.0719 -0.0491 179.8697 -179.4356 0.4831 -0.2214 179.8669 179.8796 -0.032 0.2067 -179.7127 -179.8977 0.1828 -179.7409 0.2191 0.3614 -179.6786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6912 LenP2D= 22945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.25D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00759 0.01185 0.01551 0.01745 0.01900 0.01970 0.02004 0.02027 0.02047 0.02069 0.02072 0.02084 0.02090 0.02102 0.02108 0.02122 0.02126 0.02131 0.02134 0.02157 0.02311 0.02765 0.05889 0.07151 0.07262 0.14351 0.15120 0.15974 0.15998 0.16000 0.16000 0.16002 0.16005 0.16009 0.16043 0.16069 0.16377 0.20543 0.22131 0.22314 0.22727 0.23008 0.23708 0.24110 0.24655 0.24993 0.25317 0.25410 0.26410 0.30743 0.33266 0.33589 0.33846 0.33920 0.34198 0.34268 0.34840 0.34858 0.34963 0.35000 0.35020 0.35140 0.36902 0.39847 0.41508 0.41641 0.41825 0.43133 0.44339 0.44564 0.44862 0.45549 0.45825 0.46003 0.46907 0.47166 0.48454 0.49796 0.52372 0.85676 RFO step: Lambda=-8.45768138D-09. 1 2 0.00036503 0.00000015 0.00000015 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.69463 2.65796 2.66203 1.87914 2.37497 2.66877 2.66243 2.68290 2.68168 2.87041 2.67819 2.67955 2.66744 2.06893 2.66848 2.06745 2.07218 2.07198 2.65178 2.06660 2.65933 2.06659 2.68685 2.68220 2.79749 2.06864 2.06628 2.08658 2.09281 2.08657 2.11517 1.89034 2.12878 2.03902 2.11137 2.06000 2.11177 2.11114 2.01110 2.16065 2.11017 2.07657 2.10069 2.10588 2.08005 2.08134 2.12179 2.12031 2.08449 2.07835 2.11800 2.08454 2.08064 2.08497 2.07399 2.12423 2.07915 2.10237 2.10158 2.08521 2.06542 2.13254 2.10175 2.11039 2.07104 2.10507 2.09867 2.07944 1.94623 1.93852 1.94752 1.87169 1.88459 1.87170 2.11433 1.96730 2.20156 -0.89718 2.33966 2.83567 -0.35971 0.00260 -3.13851 -3.05596 0.07606 -0.01351 3.11852 3.05587 -0.08368 0.00851 -3.13104 -0.00236 -3.13497 3.11421 -0.01840 -0.00283 3.14148 -3.11940 0.02490 2.64442 -1.55218 0.53528 -0.52293 1.56365 -2.63208 3.09736 -0.04410 0.00786 -3.13359 -3.09175 0.03574 -0.00687 3.12062 0.01040 -3.14014 -3.12159 0.01105 -0.00020 3.13869 3.13931 -0.00499 -0.00113 3.13796 3.14032 -0.00378 -0.00083 3.13456 -3.12833 0.00707 -0.00641 3.13763 3.14007 0.00093 0.00741 -3.12805 -3.13927 0.00845 3.14097 -0.00010 0.00441 -3.13666 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00001 0.00001 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 -0.00003 -0.00003 0.00006 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00011 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00002 -0.00005 0.00000 0.00004 0.00005 0.00005 0.00007 0.00008 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00006 0.00002 0.00004 0.00000 0.00023 0.00023 0.00021 0.00025 0.00025 0.00023 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00004 0.00004 0.00005 0.00005 -0.00002 -0.00003 0.00006 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00003 0.00000 -0.00003 -0.00002 -0.00005 0.00002 0.00003 -0.00013 -0.00007 0.00018 0.00015 0.00001 0.00000 0.00001 0.00005 -0.00005 -0.00001 -0.00009 -0.00003 -0.00004 0.00002 0.00005 0.00008 -0.00001 0.00001 -0.00014 -0.00002 -0.00008 0.00005 0.00077 0.00078 0.00078 0.00071 0.00072 0.00071 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00004 0.00002 0.00000 -0.00002 0.00014 0.00001 0.00008 -0.00005 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00004 -0.00001 0.00002 -0.00002 0.00004 0.00002 0.00005 0.00003 -0.00005 -0.00006 0.00012 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00009 -0.00010 0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00003 -0.00004 0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00010 0.00002 0.00007 -0.00008 -0.00003 0.00025 0.00023 0.00002 0.00001 0.00002 0.00005 -0.00003 0.00000 -0.00007 -0.00004 -0.00002 0.00001 0.00003 0.00004 -0.00002 0.00000 -0.00008 0.00000 -0.00004 0.00004 0.00100 0.00101 0.00099 0.00095 0.00096 0.00094 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00008 0.00000 0.00005 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00002 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00008 0.00007 0.00010 0.00008 2.69458 2.65791 2.66215 1.87915 2.37498 2.66876 2.66245 2.68287 2.68169 2.87043 2.67820 2.67955 2.66746 2.06892 2.66846 2.06745 2.07218 2.07198 2.65178 2.06659 2.65932 2.06658 2.68686 2.68220 2.79740 2.06864 2.06627 2.08657 2.09280 2.08657 2.11526 1.89024 2.12881 2.03902 2.11134 2.05999 2.11178 2.11113 2.01108 2.16068 2.11015 2.07658 2.10072 2.10584 2.08007 2.08131 2.12181 2.12031 2.08452 2.07832 2.11800 2.08453 2.08065 2.08498 2.07399 2.12421 2.07916 2.10237 2.10158 2.08520 2.06545 2.13253 2.10175 2.11039 2.07104 2.10508 2.09865 2.07944 1.94622 1.93849 1.94752 1.87172 1.88460 1.87170 2.11424 1.96732 2.20163 -0.89725 2.33963 2.83592 -0.35948 0.00262 -3.13850 -3.05594 0.07611 -0.01354 3.11852 3.05580 -0.08372 0.00848 -3.13103 -0.00233 -3.13493 3.11419 -0.01841 -0.00291 3.14148 -3.11944 0.02495 2.64542 -1.55117 0.53627 -0.52198 1.56461 -2.63114 3.09736 -0.04410 0.00788 -3.13358 -3.09175 0.03573 -0.00689 3.12059 0.01043 -3.14013 -3.12159 0.01104 -0.00011 3.13869 3.13936 -0.00503 -0.00112 3.13794 3.14033 -0.00379 -0.00084 3.13458 -3.12832 0.00710 -0.00645 3.13762 3.14005 0.00094 0.00744 -3.12804 -3.13925 0.00844 3.14105 -0.00004 0.00451 -3.13658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.002073 0.000365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.045725e-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 R27 R28 R29 R30 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 15 16 16 16 4 6 17 29 17 7 8 9 10 16 11 12 9 18 10 19 20 21 14 22 15 23 14 15 17 24 25 26 27 28 1.4259 1.4065 1.4087 0.9944 1.2568 1.4123 1.4089 1.4197 1.4191 1.519 1.4172 1.418 1.4115 1.0948 1.4121 1.094 1.0966 1.0964 1.4033 1.0936 1.4073 1.0936 1.4218 1.4194 1.4804 1.0947 1.0934 1.1042 1.1075 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 A47 4 17 1 1 7 9 9 10 1 1 11 4 4 9 4 4 10 5 5 7 5 5 8 6 6 14 6 6 15 14 14 15 11 11 13 12 12 13 5 5 5 26 26 27 2 2 3 1 2 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 16 16 16 16 16 16 17 17 17 6 29 7 8 8 10 16 16 11 12 12 9 18 18 10 19 19 7 20 20 8 21 21 14 22 22 15 23 23 15 17 17 13 24 24 13 25 25 26 27 28 27 28 28 3 13 13 121.1905 108.3085 121.9703 116.8275 120.9726 118.0293 120.9952 120.9597 115.2275 123.7959 120.904 118.9789 120.3608 120.658 119.178 119.2522 121.5697 121.4846 119.4325 119.0809 121.3526 119.4356 119.2117 119.46 118.8307 121.7093 119.1266 120.4568 120.4115 119.474 118.3397 122.1857 120.4215 120.9163 118.6621 120.6114 120.2447 119.1429 111.5106 111.0689 111.5848 107.2401 107.979 107.2403 121.1423 112.7177 126.14 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 4 4 29 29 1 1 8 8 1 1 7 7 10 10 16 16 9 9 16 16 9 9 9 10 10 10 1 1 12 12 1 1 11 11 4 4 18 18 4 4 19 19 6 6 22 22 6 6 23 23 15 15 17 17 14 14 17 17 14 14 15 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 4 4 6 6 17 17 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 16 16 16 16 16 16 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 7 8 11 12 3 13 9 18 9 18 10 19 10 19 7 20 7 20 8 21 8 21 26 27 28 26 27 28 14 22 14 22 15 23 15 23 5 20 5 20 5 21 5 21 13 24 13 24 13 25 13 25 11 24 11 24 12 25 12 25 2 3 2 -51.4045 134.0525 162.4719 -20.61 0.1488 -179.8232 -175.0937 4.358 -0.7738 178.6779 175.0887 -4.7944 0.4876 -179.3956 -0.1349 -179.6205 178.4311 -1.0545 -0.1621 179.9935 -178.7286 1.4269 151.5143 -88.9332 30.6691 -29.9618 89.5907 -150.807 177.4654 -2.5266 0.4503 -179.5417 -177.1441 2.0478 -0.3936 178.7983 0.596 -179.9166 -178.854 0.6333 -0.0113 179.8335 179.869 -0.2862 -0.0648 179.7916 179.927 -0.2166 -0.0476 179.5973 -179.2399 0.405 -0.3674 179.773 179.9129 0.0533 0.4244 -179.2243 -179.8671 0.4842 179.9645 -0.0058 0.2528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:16,9,10,14,15,7,8,11,12,5,13,4,6,17,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:29OOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1;;s1;s4;s4;s5s7;s5s8;s6;s6;;s11s13;s12s13;s5;s2s3s13;s7;s8;s9;s10;s11;s12;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.306821 0.000000 6.410028 2.233475 0.000000 1.411201 6.972664 7.439694 0.000000 4.174692 8.986630 9.870167 2.768522 0.000000 1.377634 4.940799 5.082023 2.403521 5.058298 0.000000 2.441408 7.139095 7.802613 1.397959 2.433665 3.093475 0.000000 2.383277 7.871454 8.384687 1.397901 2.433427 3.427243 2.456386 0.000000 3.695645 8.193648 9.058012 2.394944 1.406371 4.413882 1.395435 2.814791 0.000000 3.657997 8.836289 9.561543 2.395240 1.405979 4.652964 2.815083 1.395720 2.432943 0.000000 2.323027 4.788051 4.309394 3.634973 6.373035 1.411318 4.335885 4.588211 5.704399 5.897438 0.000000 2.464329 4.109614 4.848166 2.870078 5.042244 1.402572 3.215812 3.824158 4.352248 4.817567 2.465197 0.000000 4.141807 2.361401 2.427426 5.053413 7.445170 2.769462 5.432559 6.014791 6.672997 7.152848 2.426765 2.427898 0.000000 3.603354 3.662273 2.924951 4.799086 7.445737 2.403627 5.356907 5.762036 6.705961 7.032166 1.386822 2.821742 1.411923 0.000000 3.699037 2.716483 3.659679 4.258869 6.359502 2.400808 4.511195 5.184609 5.616201 6.167993 2.819394 1.393208 1.405250 2.443404 0.000000 5.666825 10.227819 11.250982 4.261700 1.493230 6.531513 3.798157 3.798097 2.512792 2.512513 7.859691 6.412673 8.831814 8.906550 7.676629 0.000000 5.607366 1.384209 1.211583 6.504137 8.815199 4.236807 6.813960 7.446278 8.014643 8.556235 3.751020 3.780642 1.467718 2.471064 2.506879 10.162658 0.000000 2.689292 6.683700 7.290999 2.165351 3.427552 3.007192 1.088401 3.436373 2.170627 3.903292 4.087556 3.092691 5.027841 4.975485 4.207652 4.681632 6.340987 0.000000 2.590606 7.995064 8.344669 2.162156 3.429572 3.581887 3.434410 1.088664 3.903193 2.174326 4.540391 4.129674 6.077153 5.710554 5.397274 4.684949 7.482115 4.322214 0.000000 4.585083 8.572672 9.536752 3.386106 2.166421 5.174048 2.152146 3.904391 1.089613 3.420321 6.425773 4.991421 7.217289 7.337972 6.137105 2.720891 8.484207 2.498037 4.992794 0.000000 4.530803 9.638861 10.372159 3.386234 2.166411 5.532984 3.904701 2.152222 3.420610 1.089631 6.727588 5.699388 7.991120 7.860893 7.014237 2.721146 9.375669 4.992901 2.503202 4.320820 0.000000 2.505211 5.775494 5.009595 3.910797 6.668450 2.167577 4.707271 4.766004 6.064954 6.110143 1.088730 3.440128 3.426993 2.169167 3.907650 8.157979 4.638670 4.509655 4.611305 6.821059 6.891906 0.000000 2.758321 4.749662 5.794634 2.594993 4.248165 2.173885 2.738324 3.409739 3.624588 4.153687 3.450451 1.087911 3.417279 3.909575 2.160254 5.530320 4.664294 2.822955 3.898173 4.244507 5.031545 4.334674 0.000000 4.481967 4.019949 2.626951 5.762102 8.458532 3.407328 6.342938 6.698537 7.713590 8.006923 2.160125 3.916830 2.168808 1.095326 3.429038 9.931245 2.661860 5.919492 6.566535 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0.19830 0.20488 0.20997 0.21758 0.23740 0.24241 0.25289 0.25980 0.27030 0.28068 0.28587 0.28948 0.30531 0.30823 0.31446 0.32415 0.33128 0.33464 0.34050 0.34410 0.35338 0.35896 0.36145 0.37386 0.37761 0.38244 0.39082 0.39369 0.39903 0.40423 0.41066 0.41413 0.41915 0.42135 0.42485 0.43972 0.45009 0.46265 0.48069 0.49194 0.49889 0.50862 0.52999 0.53306 0.55513 0.58575 0.61283 0.62775 0.63455 0.63807 0.64338 0.64711 0.65440 0.66595 0.67832 0.68426 0.70825 0.74076 0.75246 0.77859 0.80334 0.82442 0.83701 0.84675 0.87005 0.89172 0.89410 0.91671 0.93067 0.95202 0.95715 0.96831 0.97640 0.98210 1.02459 1.03027 1.05694 1.07486 1.08046 1.09519 1.12805 1.14557 1.17038 1.18383 1.23953 1.27039 1.28165 1.33226 1.38631 1.45272 1.48494 1.57638 1.73821 1.80910 22.25064 22.30512 22.47543 22.50868 22.55819 22.56541 22.57048 22.60111 22.65254 22.65821 22.69269 22.72648 22.78058 22.78384 41.47264 41.56199 41.57410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81121 -18.79403 -18.75343 -10.02584 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5.187920 0.000000 2.481987 7.155919 7.766442 1.412253 2.470095 3.083317 0.000000 2.414875 8.216034 8.666144 1.408897 2.468417 3.594070 2.455073 0.000000 3.754126 8.252963 9.061360 2.432806 1.419728 4.449008 1.411548 2.821365 0.000000 3.711835 9.183381 9.839515 2.432874 1.419084 4.816213 2.824221 1.412099 2.433710 0.000000 2.384558 4.857250 4.308435 3.697492 6.487048 1.417236 4.309533 4.766744 5.713266 6.064036 0.000000 2.491517 4.189384 4.895300 2.965204 5.220377 1.417956 3.213194 4.045874 4.408178 5.045815 2.466455 0.000000 4.223275 2.405530 2.442431 5.165482 7.617715 2.820241 5.408340 6.287775 6.692181 7.417892 2.451789 2.455432 0.000000 3.680370 3.713889 2.906137 4.886467 7.583294 2.435960 5.324301 5.993743 6.709733 7.249811 1.403262 2.835666 1.421820 0.000000 3.751337 2.782166 3.711819 4.363395 6.540973 2.435873 4.490004 5.443044 5.648345 6.429248 2.830862 1.407255 1.419357 2.453985 0.000000 5.777244 10.495824 11.449350 4.356162 1.518955 6.687310 3.862185 3.860960 2.558106 2.557103 7.995093 6.622975 9.031053 9.065628 7.891180 0.000000 5.701666 1.408684 1.256780 6.629189 9.000541 4.300059 6.791883 7.745653 8.032193 8.849600 3.788535 3.824132 1.480366 2.492260 2.538601 10.375278 0.000000 2.734712 6.541326 7.108334 2.180853 3.461791 2.915394 1.094829 3.445760 2.183383 3.918943 3.974101 2.967262 4.858927 4.823390 4.040347 4.740173 6.166776 0.000000 2.608134 8.442299 8.736129 2.165261 3.465935 3.792300 3.437931 1.094048 3.915242 2.192849 4.790375 4.395962 6.445035 6.035251 5.730646 4.748377 7.888583 4.337402 0.000000 4.643114 8.518875 9.434865 3.423858 2.179006 5.168174 2.167838 3.917883 1.096550 3.430247 6.380841 4.988020 7.144659 7.263784 6.085642 2.762742 8.395300 2.502863 5.011702 0.000000 4.581937 10.072174 10.733550 3.423722 2.178376 5.724174 3.920647 2.169670 3.430283 1.096447 6.933682 5.967004 8.323278 8.135827 7.336175 2.761440 9.749358 5.015349 2.520105 4.340870 0.000000 2.563885 5.845544 4.995320 3.954721 6.758475 2.167785 4.689974 4.900540 6.072563 6.235686 1.093596 3.445775 3.453901 2.185933 3.924061 8.266303 4.676732 4.437229 4.805501 6.788421 7.047545 0.000000 2.764176 4.831614 5.854793 2.692045 4.457868 2.185995 2.773386 3.614105 3.726786 4.387676 3.456954 1.093592 3.447801 3.929159 2.175863 5.777634 4.711406 2.752285 4.114541 4.299773 5.293614 4.344796 0.000000 4.561458 4.056662 2.573811 5.842875 8.582219 3.436932 6.302391 6.924730 7.702476 8.216683 2.178516 3.930122 2.170934 1.094676 3.438105 10.073030 2.671634 5.764710 6.893574 8.242389 9.084189 2.540514 5.023622 0.000000 4.655970 2.414682 4.012633 5.052462 6.897091 3.432108 5.021901 6.060221 6.009503 6.897797 3.924169 2.173947 2.172955 3.440675 1.093426 8.136390 2.756539 4.578384 6.408509 6.335063 7.780339 5.017428 2.511601 4.332751 0.000000 6.272345 10.975187 11.989752 4.875948 2.180913 7.205170 4.620870 4.115143 3.432601 2.722686 8.540034 7.103010 9.551613 9.613904 8.372823 1.104173 10.893739 5.574746 4.834167 3.760097 2.518017 8.817395 6.207360 10.635971 8.578023 0.000000 6.229676 11.278535 12.094357 4.853851 2.177881 7.247059 4.352326 4.356027 3.084666 3.088371 8.473546 7.343678 9.698786 9.612997 8.641647 1.107465 11.071364 5.182549 5.200727 3.189487 3.198248 8.627460 6.587258 10.573559 8.965742 1.780593 0.000000 6.292766 10.415923 11.530124 4.877551 2.181833 7.030503 4.119861 4.618020 2.727911 3.430232 8.362206 6.783083 9.148909 9.322401 7.946767 1.104165 10.417182 4.829077 5.577321 2.527461 3.754769 8.736203 5.879200 10.350901 8.069347 1.786345 1.780590 0.000000 7.379827 0.994396 2.374671 8.122943 10.208018 5.981395 8.129444 9.203446 9.222393 10.177515 5.684812 5.178950 3.254364 4.443453 3.771941 11.469886 1.962979 7.482769 9.409432 9.455256 11.062829 6.619763 5.822842 4.591872 3.379968 11.950928 12.253770 11.364934 0.000000 1.4797745 0.1747044 0.1630467 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6869 LenP2D= 22735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.59D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.073592900747 -765.091452929397 -0.017860028650 -765.281831667926 -0.190378738529 -764.648773687419 0.633057980507 -765.323760349795 -0.674986662376 -765.382544411143 -0.058784061348 -765.385369633483 -0.002825222340 -765.385512682295 -0.000143048812 -765.385536882525 -0.000024200230 -765.385539992404 -0.000003109879 -765.385487981128 0.000052011277 -765.385488343705 -0.000000362577 -765.385488228635 0.000000115069 -765.385488426292 -0.000000197657 -765.385488439336 -0.000000013044 -765.385488439456 -0.000000000120 -765.385488439549 -0.000000000093 -765.385488439572 -0.000000000023 -765.385488440 18 7.624845994601e+02 -3.931504560812e+03 1.330813097888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58480035e+00 -7.95180495e-01 -1.60495837e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009549893 0.005829079 0.001573446 0.006988472 -0.028911679 -0.010568790 -0.052114554 0.047619889 0.016718037 -0.002019749 0.008862170 -0.001068036 0.004297689 -0.004146344 -0.001733327 -0.006577128 0.010572058 0.004581759 -0.003942400 0.000210230 0.003426517 -0.000723622 0.002705863 -0.001123935 0.001128154 -0.004428493 0.002481788 0.004069747 0.000450235 -0.004105485 -0.000454084 -0.000336410 -0.000031040 0.005381486 -0.003566660 -0.001677628 -0.006325099 0.002410940 0.000940216 -0.010502982 0.005753432 0.001935891 -0.003082691 -0.010666422 -0.004060881 0.011571900 -0.006175491 -0.000552996 0.033964417 -0.030841350 -0.010760105 -0.002932053 -0.000058973 0.002957414 -0.001980892 0.002824850 -0.001017594 0.001473024 -0.003454119 0.002167941 0.003403623 0.000028417 -0.002905472 0.002088783 0.002134131 0.000822183 0.002749941 -0.001636094 -0.000710364 -0.000793893 -0.001156759 -0.000440722 -0.000392676 0.001769862 0.000518194 0.001078725 0.001261514 -0.003714394 0.003980538 0.001147432 0.002226692 -0.000957024 -0.003236547 0.002272265 0.001072455 0.005035242 0.001848424 0.052114554 0.010577769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.395356071774 -765.395394886893 -0.000038815118 -765.395394768294 0.000000118599 -765.395395022523 -0.000000254229 -765.395395052822 -0.000000030299 -765.395395059408 -0.000000006586 -765.395395059623 -0.000000000216 -765.395395059656 -0.000000000033 -765.395395059675 -0.000000000019 -765.395395060 9 7.616569945105e+02 -3.899963315306e+03 1.315514744412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814521 -18.806110 -18.759955 -10.033550 -9.986305 -9.975424 -9.928515 -9.926007 -9.924703 -9.922937 -9.920848 -9.919918 -9.918312 -9.917558 -9.917515 -9.916582 -9.900499 -1.010109 -0.995469 -0.929099 -0.799330 -0.787211 -0.722295 -0.697522 -0.693946 -0.689091 -0.636839 -0.600185 -0.573144 -0.564459 -0.552789 -0.526603 -0.503956 -0.474037 -0.445412 -0.433308 -0.431100 -0.411922 -0.405058 -0.401856 -0.395523 -0.390986 -0.388154 -0.381155 -0.371130 -0.362969 -0.355795 -0.345450 -0.335430 -0.326985 -0.323059 -0.315679 -0.299554 -0.294717 -0.271122 -0.243890 -0.238781 -0.231653 -0.230451 -0.203929 -0.086318 -0.056498 -0.046655 -0.042203 0.005248 0.041790 0.056031 0.080422 0.084259 0.091473 0.103073 0.114772 0.128767 0.138373 0.138730 0.144244 0.146371 0.147268 0.154365 0.154914 0.163469 0.165651 0.182097 0.191570 0.196165 0.204773 0.213452 0.227757 0.241012 0.254177 0.257291 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0.05787 -0.00592 0.00769 0.00092 -0.05281 -0.00371 0.00411 -0.00418 -0.02132 -0.00586 -0.01213 -0.00259 -0.00240 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|28 H 1S|2S|29 H 1S|2S 1.13227 0.85940 0.93993 0.90783 0.96603 1.18046 1.30296 0.16339 0.37520 0.47014 1.13236 0.85939 0.95214 0.89328 1.10598 1.09126 1.24776 0.33100 0.33458 0.49782 1.13253 0.85916 0.97519 0.85694 1.13965 1.18838 1.04617 0.28905 0.39229 0.37776 1.17444 0.81403 0.77211 0.33275 0.79049 0.84875 0.89425 -0.03090 0.04927 0.02333 1.17443 0.81408 0.75797 0.39124 0.88499 0.85177 0.83383 -0.08997 -0.04843 -0.00877 1.17450 0.81401 0.78057 0.31592 0.77903 0.91819 0.81966 -0.06729 -0.01768 0.14368 1.17435 0.81409 0.75089 0.52608 0.92043 0.86215 0.84561 0.14290 0.13024 0.19263 1.17437 0.81408 0.75175 0.54823 0.89335 0.88515 0.84471 0.05897 0.20820 0.19853 1.17440 0.81406 0.75203 0.55173 0.89024 0.87333 0.84466 0.05178 0.22503 0.18725 1.17440 0.81407 0.75304 0.54542 0.90543 0.85634 0.84656 0.16370 0.11096 0.18766 1.17434 0.81409 0.74921 0.55398 0.90882 0.92069 0.80243 0.02379 0.19170 0.23260 1.17432 0.81411 0.74840 0.52440 0.93980 0.89219 0.80592 0.10781 0.10101 0.23379 1.17430 0.81402 0.75234 0.43941 0.88396 0.90621 0.83572 -0.10168 -0.13394 0.17504 1.17441 0.81402 0.75630 0.56010 0.94370 0.89916 0.75852 0.12068 0.09933 0.20188 1.17441 0.81399 0.75455 0.57547 0.91189 0.92595 0.76296 0.00679 0.17947 0.21007 1.17419 0.81434 0.72342 0.73069 0.88575 0.91488 0.93102 0.16845 0.21847 0.24311 1.17464 0.81387 0.80663 0.23438 0.92860 0.77639 0.73503 0.13897 0.11395 0.16966 0.51246 0.22203 0.51140 0.23113 0.51545 0.24948 0.51552 0.24926 0.51067 0.22699 0.51162 0.21770 0.51008 0.21610 0.51122 0.21466 0.50984 0.26405 0.50660 0.25490 0.50993 0.26359 0.47292 0.14417 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.297601 -0.445579 -0.257128 0.331471 0.438878 0.339401 -0.359374 -0.377339 -0.364512 -0.357599 -0.371662 -0.341753 0.254624 -0.328089 -0.315548 -0.804323 0.107873 0.265511 0.257472 0.235063 0.235219 0.262345 0.270683 0.273826 0.274127 0.226118 0.238503 0.226480 0.382911 0.00000 1.48044960e+00 -8.04839969e-01 -1.59578375e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7629 -2.0457 -0.4056 4.3022 -96.2235 -92.9995 -98.1553 3.5238 1.1010 -1.4011 -0.4307 2.7932 -2.3625 3.5238 1.1010 -1.4011 123.4504 13.8506 -2.3804 -18.3538 -72.0884 -37.3159 1.4511 3.7234 2.2446 -20.7148 -7130.5824 -776.6898 -305.8341 490.3583 49.3045 128.3749 -4.1239 -81.8890 -19.8279 -1195.1111 -1238.4630 -172.9590 -6.5628 -21.5815 47.9722 0 -765.3953951 6.606E-9 9.803E-6 -0.3202196,2.076709,-1.7564894,2.6198765,0.8185801,-1.0416547 C01 [X(C14H12O3)] 1.4804496 -0.80484 -0.1595784 @ -0.000001580 -0.000010765 0.000001477 -0.000007831 -0.000028029 -0.000006371 -0.000011991 -0.000004215 -0.000003794 -0.000007876 0.000007938 -0.000001870 -0.000010977 0.000002809 0.000001324 0.000010361 -0.000005100 -0.000008407 -0.000003606 0.000010455 -0.000000553 0.000001122 -0.000005370 -0.000005369 0.000013206 0.000001401 0.000007623 0.000004215 -0.000005664 -0.000002834 0.000001494 0.000008146 -0.000004007 -0.000000105 -0.000004846 0.000000150 -0.000040814 -0.000001498 0.000002763 0.000006267 0.000002968 -0.000006154 0.000006091 0.000001338 -0.000000529 0.000006627 -0.000000782 -0.000001022 0.000049545 0.000033335 0.000010382 0.000002126 0.000002908 0.000000090 -0.000000450 -0.000006215 -0.000004131 -0.000002841 0.000007249 0.000004540 -0.000000739 -0.000006928 0.000000240 -0.000002013 -0.000000771 -0.000008986 -0.000001978 0.000001391 0.000003521 -0.000001239 0.000001293 -0.000006044 -0.000001602 -0.000000574 0.000005241 0.000000296 -0.000000323 0.000010190 -0.000005657 -0.000003459 0.000006614 0.000001209 -0.000000211 0.000000236 -0.000001260 0.000003519 0.000005680 216.1479999999999 AuxInfo=1/0/N:16,9,10,14,15,7,8,11,12,5,13,4,6,17,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:29OOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1;;s1;s4;s4;s5s7;s5s8;s6;s6;;s11s13;s12s13;s5;s2s3s13;s7;s8;s9;s10;s11;s12;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000291994 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:16,9,10,14,15,7,8,11,12,5,13,4,6,17,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:29OOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1;;s1;s4;s4;s5s7;s5s8;s6;s6;;s11s13;s12s13;s5;s2s3s13;s7;s8;s9;s10;s11;s12;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18195.inp" -scrdir="/scratch/" chk=000291994-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 000291994 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000066 0.000017 0.019189 0.006376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.252772e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.3961794416 194 456 194 60 60 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:16,9,10,14,15,7,8,11,12,5,13,4,6,17,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:29OOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1;;s1;s4;s4;s5s7;s5s8;s6;s6;;s11s13;s12s13;s5;s2s3s13;s7;s8;s9;s10;s11;s12;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.429352 0.000000 6.482895 2.322729 0.000000 1.425934 7.138389 7.544918 0.000000 4.259537 9.222094 10.040682 2.837384 0.000000 1.406535 5.039652 5.123569 2.467588 5.187920 0.000000 2.481988 7.155919 7.766442 1.412254 2.470095 3.083317 0.000000 2.414874 8.216034 8.666144 1.408897 2.468417 3.594070 2.455073 0.000000 3.754127 8.252963 9.061361 2.432806 1.419727 4.449009 1.411549 2.821365 0.000000 3.711834 9.183380 9.839515 2.432874 1.419085 4.816213 2.824222 1.412099 2.433710 0.000000 2.384558 4.857250 4.308435 3.697492 6.487047 1.417236 4.309533 4.766743 5.713266 6.064035 0.000000 2.491517 4.189385 4.895301 2.965204 5.220378 1.417955 3.213193 4.045873 4.408178 5.045814 2.466454 0.000000 4.223276 2.405529 2.442431 5.165482 7.617716 2.820241 5.408340 6.287775 6.692182 7.417892 2.451789 2.455432 0.000000 3.680370 3.713889 2.906138 4.886466 7.583294 2.435960 5.324301 5.993742 6.709733 7.249810 1.403262 2.835665 1.421820 0.000000 3.751338 2.782166 3.711819 4.363395 6.540973 2.435873 4.490003 5.443043 5.648345 6.429248 2.830862 1.407255 1.419358 2.453985 0.000000 5.777244 10.495824 11.449350 4.356162 1.518955 6.687310 3.862185 3.860961 2.558106 2.557104 7.995093 6.622974 9.031054 9.065628 7.891180 0.000000 5.701666 1.408684 1.256780 6.629189 9.000541 4.300059 6.791883 7.745652 8.032193 8.849599 3.788534 3.824132 1.480365 2.492260 2.538601 10.375278 0.000000 2.734713 6.541326 7.108335 2.180852 3.461790 2.915394 1.094828 3.445759 2.183382 3.918943 3.974101 2.967262 4.858928 4.823390 4.040347 4.740173 6.166776 0.000000 2.608133 8.442298 8.736129 2.165261 3.465936 3.792300 3.437931 1.094048 3.915242 2.192848 4.790375 4.395961 6.445035 6.035251 5.730645 4.748377 7.888582 4.337402 0.000000 4.643115 8.518875 9.434865 3.423858 2.179006 5.168174 2.167838 3.917883 1.096550 3.430248 6.380841 4.988020 7.144660 7.263784 6.085642 2.762742 8.395300 2.502862 5.011701 0.000000 4.581937 10.072174 10.733550 3.423722 2.178376 5.724174 3.920647 2.169670 3.430282 1.096446 6.933682 5.967004 8.323279 8.135827 7.336175 2.761440 9.749358 5.015348 2.520105 4.340870 0.000000 2.563885 5.845544 4.995321 3.954720 6.758475 2.167784 4.689974 4.900539 6.072563 6.235685 1.093596 3.445775 3.453901 2.185933 3.924060 8.266303 4.676732 4.437229 4.805500 6.788421 7.047545 0.000000 2.764176 4.831614 5.854793 2.692046 4.457869 2.185995 2.773387 3.614105 3.726787 4.387676 3.456953 1.093592 3.447801 3.929158 2.175862 5.777634 4.711405 2.752285 4.114541 4.299773 5.293615 4.344796 0.000000 4.561458 4.056662 2.573811 5.842874 8.582219 3.436932 6.302391 6.924729 7.702476 8.216682 2.178516 3.930122 2.170933 1.094677 3.438105 10.073030 2.671634 5.764711 6.893573 8.242389 9.084189 2.540514 5.023621 0.000000 4.655970 2.414682 4.012634 5.052462 6.897091 3.432109 5.021901 6.060221 6.009503 6.897797 3.924169 2.173947 2.172956 3.440675 1.093426 8.136389 2.756539 4.578384 6.408508 6.335063 7.780339 5.017428 2.511601 4.332751 0.000000 6.272345 10.975187 11.989752 4.875949 2.180913 7.205170 4.620870 4.115144 3.432601 2.722687 8.540034 7.103010 9.551614 9.613904 8.372823 1.104172 10.893739 5.574746 4.834167 3.760097 2.518017 8.817395 6.207360 10.635971 8.578023 0.000000 6.229676 11.278535 12.094357 4.853850 2.177881 7.247059 4.352325 4.356028 3.084665 3.088371 8.473546 7.343677 9.698786 9.612996 8.641647 1.107465 11.071363 5.182548 5.200727 3.189487 3.198248 8.627460 6.587258 10.573559 8.965742 1.780593 0.000000 6.292766 10.415923 11.530124 4.877551 2.181832 7.030503 4.119861 4.618020 2.727911 3.430233 8.362206 6.783083 9.148910 9.322401 7.946767 1.104165 10.417182 4.829076 5.577321 2.527462 3.754768 8.736202 5.879200 10.350901 8.069347 1.786344 1.780590 0.000000 7.379827 0.994396 2.374671 8.122942 10.208017 5.981394 8.129444 9.203445 9.222394 10.177514 5.684812 5.178950 3.254363 4.443453 3.771941 11.469886 1.962979 7.482769 9.409431 9.455256 11.062828 6.619763 5.822841 4.591872 3.379968 11.950928 12.253770 11.364934 0.000000 C14H12O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:16,9,10,14,15,7,8,11,12,5,13,4,6,17,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:29OOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s1;;s1;s4;s4;s5s7;s5s8;s6;s6;;s11s13;s12s13;s5;s2s3s13;s7;s8;s9;s10;s11;s12;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4797744 0.1747044 0.1630467 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= 8001 NPrTT= 41434 LenC2= 6869 LenP2D= 22735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.59D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.092156778092 -765.189317956392 -0.097161178300 -765.242068068557 -0.052750112166 -764.761172393389 0.480895675169 -765.355122879782 -0.593950486394 -765.388887021104 -0.033764141321 -765.395036851640 -0.006149830536 -765.395333393342 -0.000296541702 -765.395359159250 -0.000025765909 -765.395364582085 -0.000005422834 -765.395403159178 -0.000038577093 -765.395403171436 -0.000000012258 -765.395403298449 -0.000000127013 -765.395403365254 -0.000000066805 -765.395403381587 -0.000000016333 -765.395403381972 -0.000000000385 -765.395403382054 -0.000000000082 -765.395403382080 -0.000000000027 -765.395403382 18 7.616569615537e+02 -3.899963119104e+03 1.315514574726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614155. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.93D-15 1.11D-09 XBig12= 6.30D+02 1.71D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.93D-15 1.11D-09 XBig12= 1.80D+02 2.79D+00. 87 vectors produced by pass 2 Test12= 8.93D-15 1.11D-09 XBig12= 8.54D-01 1.38D-01. 87 vectors produced by pass 3 Test12= 8.93D-15 1.11D-09 XBig12= 7.50D-04 3.32D-03. 69 vectors produced by pass 4 Test12= 8.93D-15 1.11D-09 XBig12= 1.20D-07 3.87D-05. 10 vectors produced by pass 5 Test12= 8.93D-15 1.11D-09 XBig12= 9.17D-12 2.85D-07. 3 vectors produced by pass 6 Test12= 8.93D-15 1.11D-09 XBig12= 1.99D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 430 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.276 -4.937 141.058 -13.074 -2.682 95.698 474.130 -12.802 299.540 -41.108 -6.040 176.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1530.600S 2018-04-10T13:13:17.000+02:00 -18.81452 -18.80611 -18.75995 -10.03355 -9.98631 -9.97543 -9.92852 -9.92600 -9.92471 -9.92294 -9.92085 -9.91992 -9.91832 -9.91756 -9.91751 -9.91658 -9.90050 -1.01011 -0.99547 -0.92910 -0.79933 -0.78721 -0.72230 -0.69752 -0.69395 -0.68909 -0.63684 -0.60019 -0.57315 -0.56446 -0.55279 -0.52660 -0.50396 -0.47404 -0.44541 -0.43331 -0.43110 -0.41192 -0.40506 -0.40186 -0.39552 -0.39099 -0.38816 -0.38116 -0.37113 -0.36297 -0.35580 -0.34545 -0.33543 -0.32699 -0.32306 -0.31568 -0.29956 -0.29472 -0.27112 -0.24390 -0.23878 -0.23165 -0.23045 -0.20393 -0.08632 -0.05650 -0.04665 -0.04220 0.00525 0.04179 0.05603 0.08042 0.08426 0.09147 0.10307 0.11477 0.12877 0.13837 0.13872 0.14424 0.14637 0.14727 0.15436 0.15490 0.16347 0.16565 0.18209 0.19156 0.19615 0.20476 0.21344 0.22776 0.24101 0.25412 0.25728 0.26773 0.26912 0.27892 0.28626 0.30421 0.30555 0.31212 0.32354 0.32914 0.32982 0.33815 0.33866 0.34235 0.35585 0.35830 0.36857 0.37422 0.37978 0.38568 0.38977 0.39309 0.40393 0.40494 0.40979 0.41155 0.41323 0.41679 0.42719 0.44160 0.45632 0.46868 0.47719 0.48188 0.49728 0.52160 0.52604 0.53209 0.57259 0.60304 0.61095 0.61735 0.62198 0.62902 0.63429 0.64639 0.65780 0.66784 0.67986 0.69768 0.73667 0.74043 0.77242 0.80006 0.81605 0.83360 0.83856 0.86665 0.88961 0.89861 0.91277 0.92750 0.94308 0.95246 0.95924 0.97318 0.98275 1.00843 1.03296 1.05198 1.06976 1.07640 1.08542 1.11581 1.14142 1.16603 1.18597 1.23686 1.25775 1.26666 1.32176 1.37891 1.44940 1.46816 1.57978 1.72348 1.79438 22.24572 22.29545 22.46130 22.50674 22.54882 22.56318 22.56585 22.59838 22.63911 22.64460 22.67563 22.71317 22.76234 22.76644 41.46324 41.54759 41.56393 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.297578 -0.445581 -0.257117 0.331372 0.438911 0.339368 -0.359315 -0.377317 -0.364447 -0.357655 -0.371717 -0.341726 0.254641 -0.328075 -0.315601 -0.804294 0.107860 0.265508 0.257445 0.235045 0.235232 0.262355 0.270707 0.273827 0.274163 0.226112 0.238496 0.226474 0.382911 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 O O O C C C C C C C C C C C C C C -0.297578 -0.062671 -0.257117 0.331372 0.438911 0.339368 -0.093808 -0.119873 -0.129402 -0.122423 -0.109362 -0.071019 0.254641 -0.054247 -0.041438 -0.113213 0.107860 0.00000 1.50140261e+00 -7.67576489e-01 -1.48260989e-01 2.80275546e+02 -4.93660669e+00 1.41057797e+02 -1.30740468e+01 -2.68177718e+00 9.56980921e+01 -40.9670 -5.3261 0.0004 0.0005 0.0009 3.2148 7.5569 24.7638 38.3287 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.5108 24.6815 38.1275 53.2840 84.5335 105.1116 135.8946 183.4273 246.7922 265.7679 308.4133 318.0115 377.3874 402.2270 412.5304 417.5759 468.4574 489.6580 494.8062 536.9089 580.7475 591.0277 624.6595 632.1780 674.7809 685.7676 714.4681 741.0324 755.3886 795.2100 824.9352 833.6463 843.8693 856.2765 862.5215 947.0537 967.3897 983.0777 986.0656 991.6509 995.8465 1007.3366 1016.3757 1047.3521 1113.6198 1116.0906 1148.4427 1156.0423 1177.3190 1191.1437 1215.2910 1231.6810 1294.6197 1300.7853 1321.7449 1365.8585 1383.3781 1399.7239 1406.8212 1427.0690 1472.8441 1473.2624 1487.8830 1496.5091 1576.2611 1593.7130 1610.2898 1622.7374 1641.7017 2976.0593 3057.2742 3085.6345 3127.3473 3131.5423 3156.2075 3157.7194 3160.6848 3169.2111 3176.1177 3181.3075 3534.7772 1.0154 4.8607 5.4204 5.0347 5.3817 6.4482 4.8096 6.5129 5.3117 5.5432 4.4829 3.8301 4.9357 4.9626 2.9836 2.9993 4.3934 3.0958 3.7956 4.7871 1.4544 2.9059 6.7521 6.5737 4.8239 3.8454 3.4034 5.0034 4.5729 4.5378 1.5219 1.3239 1.2448 4.6865 1.8139 1.3120 1.3665 1.3397 1.3985 1.3494 4.4591 2.8530 2.7080 1.5472 1.2789 1.2796 1.7826 1.9217 1.2996 1.4413 2.6673 4.8647 1.3104 1.2996 2.6905 5.3977 6.1660 1.2229 3.3276 4.3481 1.0896 1.0591 2.6206 2.6677 7.6257 6.8450 6.3313 6.5202 8.4607 1.0388 1.0951 1.0998 1.0892 1.0896 1.0887 1.0949 1.0893 1.0958 1.0967 1.0971 1.0641 0.0010 0.0017 0.0046 0.0084 0.0227 0.0420 0.0523 0.1291 0.1906 0.2307 0.2512 0.2282 0.4142 0.4730 0.2992 0.3081 0.5681 0.4373 0.5475 0.8131 0.2890 0.5981 1.5523 1.5479 1.2941 1.0655 1.0236 1.6188 1.5374 1.6907 0.6102 0.5421 0.5223 2.0245 0.7951 0.6933 0.7534 0.7628 0.8012 0.7818 2.6054 1.7057 1.6482 0.9999 0.9344 0.9391 1.3852 1.5131 1.0613 1.2048 2.3211 4.3481 1.2940 1.2956 2.7693 5.9330 6.9524 1.4116 3.8803 5.2173 1.3926 1.3545 3.4181 3.5200 11.1631 10.2435 9.6728 10.1160 13.4352 5.4206 6.0309 6.1695 6.2763 6.2954 6.3901 6.4326 6.4113 6.4846 6.5184 6.5422 7.8338 0.6181 0.6709 0.2402 0.1015 0.7846 0.9527 1.4083 0.1171 0.5170 0.9513 2.7997 1.9441 7.8243 6.9642 1.0137 1.6152 27.0757 40.3856 10.8841 32.6390 64.2075 36.8697 2.4717 2.5787 20.1525 45.8809 3.7166 3.6907 26.0304 4.0426 45.7748 15.8720 0.9751 49.9817 54.0021 2.2003 0.2046 1.2510 0.5143 0.3341 175.6087 14.2834 171.7628 22.0441 11.5719 10.8497 142.1994 82.8723 45.5095 42.3492 141.5695 354.2072 6.6540 9.9092 149.9733 0.4730 6.9079 9.9991 1.3465 22.8689 12.9322 12.7555 316.4751 27.6534 31.1668 18.6587 196.9635 44.1422 373.9125 39.6572 21.2478 17.3436 15.2754 23.4708 0.4683 8.6369 1.7236 3.4819 4.0346 1.7805 50.0603 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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