Gaussian 09 GINC-KIMIK2024 CBGUSER 000216060 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.0081219999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)/CRV:8.1,10.1,13.4,14.4/rA:30P4P4OOOOO1O1CCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;s1;s2s9;s3;s4;s11;s12;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2642.inp" -scrdir="/scratch/" chk=000216060.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 000216060 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 31 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 2 3 4 5 6 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 5 7 9 4 6 8 10 11 12 23 24 10 15 16 17 18 13 19 20 14 21 22 25 26 27 28 29 30 1.6514 1.6727 1.4722 1.862 1.6514 1.6727 1.4722 1.862 1.4557 1.4557 0.9886 0.9886 1.5131 1.1155 1.1131 1.1131 1.1155 1.5168 1.1076 1.1175 1.5168 1.1076 1.1175 1.095 1.1004 1.0987 1.095 1.1004 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 3 3 3 5 5 7 4 4 4 6 6 8 1 2 1 2 1 1 1 10 10 15 2 2 2 9 9 17 3 3 3 13 13 19 4 4 4 14 14 21 11 11 11 25 25 26 12 12 12 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 7 9 7 9 9 6 8 10 8 10 10 11 12 23 24 10 15 16 15 16 16 9 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 25 26 27 26 27 27 28 29 30 29 30 30 102.3066 112.2935 105.6818 114.3073 100.0461 120.1103 102.3065 112.2935 105.6818 114.3073 100.0461 120.1103 117.5012 117.5012 116.361 116.361 105.5983 109.7847 109.911 112.1008 114.8122 104.6539 105.5983 109.9109 109.7846 114.8122 112.1008 104.654 104.1013 111.7711 106.4233 111.9251 111.9882 110.3609 104.1013 111.771 106.4233 111.9251 111.9882 110.3609 111.8569 110.8182 111.3711 108.3314 108.1895 106.0415 111.8568 110.8182 111.3712 108.3313 108.1895 106.0415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 9 3 7 9 3 3 3 5 5 5 7 7 7 6 8 10 4 8 10 4 4 4 6 6 6 8 8 8 1 1 1 2 2 2 1 1 1 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 5 5 5 9 9 9 9 9 9 9 9 9 4 4 4 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 23 23 23 10 15 16 10 15 16 10 15 16 12 12 12 24 24 24 9 17 18 9 17 18 9 17 18 13 19 20 14 21 22 2 17 18 2 17 18 2 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 41.1765 164.1869 -63.1053 101.2892 -20.3505 -150.0717 -62.7312 176.2345 61.6372 -168.6673 70.2983 -44.2989 65.4601 -55.5743 -170.1716 41.1767 164.187 -63.1051 101.289 -20.3507 -150.0718 -62.7306 61.6377 176.235 -168.6667 -44.2983 70.299 65.4607 -170.171 -55.5736 -151.2859 -30.2955 90.2561 -151.2861 -30.2958 90.2558 161.329 40.0901 -79.1553 -79.1552 159.6059 40.3605 40.09 -81.1489 159.6058 -170.0251 -49.0237 68.7675 69.0876 -169.911 -52.1198 -55.4543 65.5471 -176.6616 -170.025 -49.0237 68.7676 69.0877 -169.911 -52.1196 -55.4541 65.5472 -176.6615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 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= 7750 NPrTT= 37468 LenC2= 6985 LenP2D= 21870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.45D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00221 0.00307 0.00345 0.00428 0.00544 0.00635 0.00954 0.02290 0.02451 0.02733 0.03898 0.04081 0.04954 0.05043 0.05507 0.05651 0.05722 0.05724 0.05765 0.05775 0.05825 0.05889 0.07092 0.07302 0.07979 0.08065 0.09593 0.10019 0.11030 0.11148 0.11772 0.11882 0.12955 0.13285 0.13456 0.13483 0.14977 0.16000 0.16000 0.16000 0.16000 0.16002 0.16115 0.16178 0.16642 0.19369 0.20291 0.21436 0.21786 0.21870 0.21901 0.21941 0.22410 0.23654 0.25000 0.25055 0.30676 0.30848 0.31723 0.31817 0.31976 0.32027 0.32277 0.32325 0.32858 0.32860 0.33522 0.33641 0.33819 0.33828 0.33897 0.34242 0.34332 0.35852 0.37503 0.37878 0.39388 0.40686 0.42436 0.49751 0.49876 0.66334 0.86655 RFO step: Lambda=-3.15053064D-09. 1 2 0.00042972 0.00000007 0.00000003 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 3.29311 3.29296 2.99860 3.52869 3.29311 3.29296 2.99860 3.52869 2.81848 2.81848 1.87304 1.87304 2.90799 2.08485 2.08613 2.08613 2.08485 2.88418 2.08951 2.09857 2.88418 2.08952 2.09857 2.08987 2.08492 2.08379 2.08987 2.08492 2.08379 1.83120 1.94423 1.82943 2.02846 1.74682 2.05674 1.83120 1.94423 1.82944 2.02846 1.74682 2.05674 2.10434 2.10434 1.98871 1.98872 1.92355 1.87183 1.87759 1.94578 1.95669 1.88499 1.92355 1.87759 1.87183 1.95669 1.94578 1.88499 1.85384 1.90784 1.90828 1.95647 1.94205 1.89460 1.85384 1.90784 1.90828 1.95647 1.94205 1.89460 1.92067 1.93353 1.92699 1.89617 1.89670 1.88891 1.92067 1.93353 1.92699 1.89617 1.89670 1.88891 0.65111 2.85982 -1.18059 1.72126 -0.43441 -2.66937 -1.14795 3.01411 0.99015 -3.04191 1.12015 -0.90381 1.02512 -1.09601 -3.11997 0.65112 2.85983 -1.18058 1.72125 -0.43442 -2.66937 -1.14802 0.99008 3.01404 -3.04198 -0.90388 1.12008 1.02504 -3.12004 -1.09608 -2.97520 -0.86102 1.21073 -2.97517 -0.86099 1.21077 3.03199 0.94113 -1.17465 -1.17464 3.01768 0.90190 0.94114 -1.14972 3.01768 -3.13263 -1.03541 1.05686 1.06792 -3.11805 -1.02578 -1.05744 1.03978 3.13205 -3.13263 -1.03541 1.05686 1.06792 -3.11805 -1.02578 -1.05744 1.03978 3.13205 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 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0.00006 0.00004 0.00004 0.00005 0.00006 0.00006 0.00007 0.00005 0.00004 0.00006 0.00004 0.00004 0.00005 0.00006 0.00006 0.00007 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00010 -0.00008 -0.00008 -0.00021 -0.00022 -0.00026 0.00001 -0.00004 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00006 -0.00004 -0.00010 -0.00008 -0.00008 -0.00021 -0.00022 -0.00026 0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00006 -0.00012 -0.00010 -0.00011 -0.00012 -0.00010 -0.00011 0.00001 0.00005 0.00005 0.00005 0.00009 0.00009 0.00005 0.00010 0.00009 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00016 -0.00010 -0.00013 -0.00029 -0.00034 -0.00032 0.00015 0.00012 0.00015 0.00016 0.00013 0.00016 0.00014 0.00012 0.00015 -0.00016 -0.00010 -0.00013 -0.00029 -0.00034 -0.00033 0.00015 0.00016 0.00012 0.00016 0.00017 0.00013 0.00015 0.00015 0.00012 -0.00008 -0.00006 -0.00008 -0.00008 -0.00006 -0.00008 0.00023 0.00024 0.00023 0.00023 0.00024 0.00023 0.00024 0.00025 0.00024 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 3.29311 3.29297 2.99861 3.52867 3.29311 3.29297 2.99861 3.52867 2.81845 2.81845 1.87304 1.87304 2.90799 2.08486 2.08613 2.08613 2.08486 2.88417 2.08951 2.09858 2.88417 2.08951 2.09858 2.08987 2.08492 2.08379 2.08987 2.08492 2.08379 1.83121 1.94425 1.82941 2.02849 1.74680 2.05672 1.83121 1.94425 1.82941 2.02849 1.74680 2.05672 2.10433 2.10433 1.98873 1.98874 1.92355 1.87181 1.87757 1.94581 1.95670 1.88498 1.92356 1.87758 1.87181 1.95670 1.94581 1.88498 1.85384 1.90784 1.90829 1.95648 1.94205 1.89458 1.85384 1.90784 1.90829 1.95648 1.94205 1.89458 1.92066 1.93353 1.92701 1.89617 1.89669 1.88891 1.92066 1.93353 1.92701 1.89617 1.89669 1.88891 0.65095 2.85972 -1.18072 1.72097 -0.43476 -2.66970 -1.14780 3.01423 0.99030 -3.04175 1.12028 -0.90365 1.02526 -1.09590 -3.11982 0.65096 2.85973 -1.18071 1.72096 -0.43477 -2.66970 -1.14787 0.99023 3.01416 -3.04182 -0.90372 1.12021 1.02519 -3.11989 -1.09596 -2.97528 -0.86107 1.21065 -2.97525 -0.86104 1.21069 3.03222 0.94137 -1.17442 -1.17441 3.01792 0.90213 0.94138 -1.14947 3.01793 -3.13261 -1.03540 1.05688 1.06792 -3.11806 -1.02578 -1.05741 1.03980 3.13208 -3.13261 -1.03540 1.05688 1.06792 -3.11806 -1.02578 -1.05741 1.03979 3.13207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.001269 0.000430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.783220e-09 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 1 1 1 1 2 2 2 2 3 4 5 6 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 5 7 9 4 6 8 10 11 12 23 24 10 15 16 17 18 13 19 20 14 21 22 25 26 27 28 29 30 1.7426 1.7426 1.5868 1.8673 1.7426 1.7426 1.5868 1.8673 1.4915 1.4915 0.9912 0.9912 1.5388 1.1033 1.1039 1.1039 1.1033 1.5262 1.1057 1.1105 1.5262 1.1057 1.1105 1.1059 1.1033 1.1027 1.1059 1.1033 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 3 3 3 5 5 7 4 4 4 6 6 8 1 2 1 2 1 1 1 10 10 15 2 2 2 9 9 17 3 3 3 13 13 19 4 4 4 14 14 21 11 11 11 25 25 26 12 12 12 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 7 9 7 9 9 6 8 10 8 10 10 11 12 23 24 10 15 16 15 16 16 9 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 25 26 27 26 27 27 28 29 30 29 30 30 104.9202 111.3962 104.8189 116.222 100.0854 117.8427 104.9202 111.3961 104.8193 116.2222 100.0853 117.8424 120.5697 120.5696 113.9449 113.945 110.2112 107.248 107.5779 111.4852 112.1102 108.0023 110.2112 107.5781 107.2478 112.1101 111.4851 108.0022 106.217 109.3109 109.3364 112.0973 111.2715 108.5527 106.2171 109.3109 109.3364 112.0972 111.2715 108.5528 110.0461 110.7831 110.4085 108.6427 108.6727 108.2265 110.046 110.7831 110.4086 108.6427 108.6727 108.2265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 9 3 7 9 3 3 3 5 5 5 7 7 7 6 8 10 4 8 10 4 4 4 6 6 6 8 8 8 1 1 1 2 2 2 1 1 1 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 3 3 5 5 5 9 9 9 9 9 9 9 9 9 4 4 4 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 11 23 23 23 10 15 16 10 15 16 10 15 16 12 12 12 24 24 24 9 17 18 9 17 18 9 17 18 13 19 20 14 21 22 2 17 18 2 17 18 2 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 37.3059 163.8555 -67.6429 98.6209 -24.89 -152.9437 -65.7727 172.6957 56.7314 -174.2886 64.1798 -51.7846 58.7348 -62.7968 -178.7612 37.3065 163.8562 -67.6423 98.6203 -24.8905 -152.9439 -65.7769 56.7272 172.6916 -174.2929 -51.7888 64.1756 58.7306 -178.7653 -62.8009 -170.4666 -49.3327 69.3699 -170.4648 -49.3309 69.3717 173.7203 53.923 -67.3024 -67.3022 172.9005 51.6751 53.9233 -65.874 172.9006 -179.4864 -59.3244 60.5537 61.1871 -178.6509 -58.7727 -60.5868 59.5752 179.4533 -179.4864 -59.3245 60.5538 61.1871 -178.651 -58.7728 -60.5868 59.5751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.0081219999999 AuxInfo=1/0/N:13,14,11,12,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)/CRV:8.1,10.1,13.4,14.4/rA:30P4P4OOOOO1O1CCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;s1;s2s9;s3;s4;s11;s12;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.341500 0.000000 1.651410 4.625939 0.000000 4.625937 1.651411 4.522362 0.000000 1.672693 5.331182 2.588935 5.294542 0.000000 5.331178 1.672693 5.294539 2.588934 6.575954 0.000000 1.472244 5.171585 2.596012 5.784792 2.644386 5.956041 0.000000 5.171589 1.472245 5.784797 2.596013 5.956049 2.644387 5.910926 0.000000 1.861954 2.696558 2.802902 3.146543 2.711338 4.012534 2.895645 3.353891 0.000000 2.696557 1.861955 3.146548 2.802903 4.012535 2.711338 3.353885 2.895646 1.513094 0.000000 2.658295 4.814270 1.455740 4.199472 2.888704 5.582639 3.900544 5.973492 3.283000 3.797534 0.000000 4.814260 2.658295 4.199464 1.455739 5.582633 2.888704 5.973481 3.900544 3.797522 3.283000 3.724372 0.000000 3.845334 6.103825 2.344322 5.398487 4.017549 6.618761 4.814152 7.359638 4.745140 5.082043 1.516812 4.603451 0.000000 6.103813 3.845335 5.398476 2.344321 6.618752 4.017551 7.359625 4.814154 5.082030 4.745140 4.603445 1.516812 5.270018 0.000000 2.473297 3.083589 3.764857 3.778265 3.009385 4.519474 3.175114 3.246660 1.115474 2.191751 4.282074 4.687650 5.753673 5.901974 0.000000 2.473338 2.760302 3.043729 2.626560 2.784921 4.217854 3.771179 3.390289 1.113068 2.223036 2.996004 3.336752 4.508520 4.402311 1.763917 0.000000 2.760302 2.473338 2.626568 3.043734 4.217859 2.784916 3.390280 3.771179 2.223036 1.113069 3.336770 2.996008 4.402330 4.508525 3.131409 2.777870 0.000000 3.083589 2.473297 3.778273 3.764858 4.519472 3.009390 3.246655 3.175110 2.191751 1.115474 4.687663 4.282077 5.901989 5.753675 2.458157 3.131409 1.763918 0.000000 2.741168 5.156342 2.131182 4.481747 2.311648 6.182615 4.079044 6.118386 3.320637 4.222967 1.107575 4.276694 2.186786 5.014014 4.140892 2.842950 4.026060 5.115256 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30.9440 -0.0025 -0.0002 6.5376 0.0066 31.6592 -2712.0526 -1652.0101 -471.7877 -0.0046 -348.1765 -0.0619 -0.0189 -89.7185 -0.0064 -865.7392 -664.2054 -361.8176 -0.0114 -91.0795 -0.0212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.0081219999999 AuxInfo=1/0/N:13,14,11,12,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)/CRV:8.1,10.1,13.4,14.4/rA:30P4P4OOOOO1O1CCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;s1;s2s9;s3;s4;s11;s12;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.499933 0.000000 1.742638 4.948711 0.000000 4.948754 1.742638 4.994438 0.000000 1.742557 5.546258 2.763513 5.698437 0.000000 5.546262 1.742557 5.698405 2.763512 6.873937 0.000000 1.586790 5.237118 2.751774 6.070022 2.828057 6.016670 0.000000 5.237087 1.586790 6.069961 2.751773 6.016637 2.828059 5.864388 0.000000 1.867302 2.800059 2.861491 3.319531 2.768201 4.155885 2.961832 3.436639 0.000000 2.800058 1.867302 3.319472 2.861498 4.155882 2.768198 3.436680 2.961827 1.538843 0.000000 2.811585 5.349660 1.491475 4.891864 3.121866 6.212674 4.118691 6.490956 3.466601 4.082046 0.000000 5.349721 2.811586 4.891886 1.491475 6.212721 3.121868 6.491030 4.118692 4.082122 3.466604 4.606032 0.000000 4.074123 6.391274 2.413579 5.832709 4.499014 6.951028 5.109279 7.693603 4.839666 5.159762 1.526240 5.183196 0.000000 6.391380 4.074122 5.832789 2.413580 6.951130 4.498999 7.693712 5.109276 5.159876 4.839685 5.183268 1.526240 5.645399 0.000000 2.434270 3.071512 3.799983 3.821376 2.954112 4.561652 3.216288 3.168115 1.103256 2.197462 4.422979 4.851440 5.853800 5.869759 0.000000 2.439379 2.960267 3.000655 2.863505 2.845401 4.438081 3.831821 3.635939 1.103933 2.205790 3.092998 3.585159 4.513203 4.411671 1.785680 0.000000 2.960262 2.439381 2.863424 3.000631 4.438050 2.845439 3.635998 3.831821 2.205789 1.103933 3.585036 3.092970 4.411507 4.513182 3.121843 2.617854 0.000000 3.071512 2.434267 3.821300 3.799983 4.561674 2.954067 3.168160 3.216309 2.197462 1.103257 4.851357 4.422956 5.869628 5.853796 2.511796 3.121844 1.785680 0.000000 2.970836 5.972745 2.130224 5.492204 2.631192 7.032202 4.318195 6.928770 3.780486 4.725366 1.105724 5.384394 2.195841 5.813101 4.556972 3.326546 4.427905 5.471460 0.000000 3.127135 4.599945 2.134148 3.904756 3.486132 5.525362 4.574207 5.757389 3.130359 3.652778 1.110513 3.608723 2.189163 4.108606 4.114076 2.504999 3.191537 4.591959 1.799238 0.000000 5.972768 2.970824 5.492189 2.130225 7.032219 2.631177 6.928806 4.318195 4.725406 3.780459 5.384367 1.105724 5.812999 2.195840 5.471498 4.427998 3.326505 4.556904 6.259367 4.479058 0.000000 4.600016 3.127148 3.904787 2.134147 5.525403 3.486165 5.757481 4.574214 3.652865 3.130377 3.608711 1.110513 4.108519 2.189163 4.592049 3.191664 2.504982 4.114071 4.479063 2.690138 1.799239 0.000000 2.328284 6.442568 3.292368 6.675892 0.991173 7.720820 2.933761 6.865789 3.643718 4.965399 3.738501 7.167827 4.951286 7.914829 3.727035 3.825740 5.228680 5.231314 3.137550 4.289930 7.963384 6.438841 0.000000 6.442567 2.328285 6.675858 3.292364 7.720816 0.991173 6.865815 2.933766 4.965395 3.643717 7.167781 3.738499 7.914727 4.951259 5.231282 5.228702 3.825777 3.726999 7.963368 6.438799 3.137542 4.289958 8.570836 0.000000 4.944605 6.947004 3.390712 6.131251 5.118896 7.551705 6.104578 8.227158 5.534224 5.920221 2.170157 5.382784 1.105911 5.542658 6.525351 5.017254 5.195906 6.731512 2.547803 2.534177 6.079430 4.389822 5.589464 8.480157 0.000000 4.372183 6.103802 2.656393 5.600254 5.149242 6.397988 5.270019 7.530313 4.958958 4.939766 2.177533 4.769552 1.103290 5.356329 6.037025 4.730434 4.025922 5.606064 3.110080 2.537515 5.220713 3.674423 5.662937 7.352397 1.794537 0.000000 4.271321 7.193230 2.660855 6.796192 4.622154 7.734336 5.063522 8.458889 5.396219 5.780333 2.172349 6.212521 1.102696 6.739560 6.351611 5.211786 5.063214 6.351617 2.536425 3.103363 6.800556 5.121505 4.860384 8.715910 1.794392 1.787240 0.000000 6.947115 4.944603 6.131342 3.390713 7.551812 5.118882 8.227271 6.104576 5.920336 5.534239 5.382871 2.170156 5.542673 1.105911 6.731640 5.196077 5.017232 6.525335 6.079538 4.389935 2.547801 2.534177 8.480264 5.589439 5.323763 5.152272 6.635540 0.000000 6.103945 4.372191 5.600371 2.656396 6.398127 5.149239 7.530457 5.270019 4.939910 4.959001 4.769661 2.177533 5.356369 1.103290 5.606237 4.026109 4.730427 6.037057 5.220854 3.674539 3.110080 2.537515 7.352536 5.662918 5.152291 5.285105 6.443012 1.794537 0.000000 7.193323 4.271309 6.796258 2.660857 7.734435 4.622116 8.458982 5.063514 5.780433 5.396227 6.212588 2.172349 6.739558 1.102696 6.351736 5.063363 5.211760 6.351594 6.800660 5.121583 2.536425 3.103363 8.716009 4.860332 6.635530 6.442963 7.831069 1.794392 1.787240 0.000000 0.6197018 0.3109938 0.2403496 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 37468 LenC2= 6891 LenP2D= 21260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.02D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1370.27320902065 -1370.05690527142 0.216303749235 -1370.69741498751 -0.640509716094 -1370.79343171493 -0.096016727415 -1371.01125961251 -0.217827897586 -1371.02483986360 -0.013580251085 -1371.02644390319 -0.001604039594 -1371.02654681120 -0.000102908014 -1371.02655619986 -0.000009388654 -1371.02627422042 0.000281979437 -1371.02627439642 -0.000000175998 -1371.02627447058 -0.000000074164 -1371.02627466275 -0.000000192171 -1371.02627467891 -0.000000016155 -1371.02627467935 -0.000000000441 -1371.02627467947 -0.000000000119 -1371.02627467946 0.000000000005 -1371.02627468 17 1.367322540659e+03 -5.867304301179e+03 1.814042803613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25846285e-04 1.80132659e+00 1.52517751e-06 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 15 15 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.051363881 0.036563666 0.075783618 -0.051369456 0.036556484 -0.075782957 0.001517791 0.018329377 -0.018893981 -0.001520092 0.018328726 0.018894197 -0.020498292 0.002144643 0.030586659 0.020498358 0.002147331 -0.030586962 -0.048223272 -0.089648955 -0.080048365 0.048235619 -0.089642071 0.080048144 -0.014780500 -0.006196832 0.010911294 0.014781585 -0.006194497 -0.010911179 0.005607090 0.019069760 -0.001643723 -0.005609514 0.019068895 0.001643395 -0.002207216 0.006880542 -0.002872419 0.002205886 0.006881237 0.002872098 -0.003100138 0.005173990 -0.006461355 -0.002744877 0.000657682 -0.007769562 0.002744659 0.000658198 0.007769754 0.003099518 0.005174380 0.006461065 0.001613271 -0.000725031 -0.001692178 -0.011828186 0.003531835 0.004184899 -0.001613117 -0.000725138 0.001692161 0.011827553 0.003533399 -0.004184810 0.000695129 0.000614039 0.001081763 -0.000695445 0.000613997 -0.001081806 0.001798100 0.005852309 0.003706994 0.003620805 -0.000409515 -0.001377013 -0.003164561 -0.001840333 0.002343555 -0.001798893 0.005851988 -0.003707007 -0.003620807 -0.000410107 0.001377311 0.003165122 -0.001839998 -0.002343589 0.089648955 0.025728427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1371.08166219954 -1371.08167362247 -0.000011422933 -1371.08167306249 0.000000559982 -1371.08167375300 -0.000000690510 -1371.08167377624 -0.000000023247 -1371.08167378983 -0.000000013582 -1371.08167379028 -0.000000000451 -1371.08167379039 -0.000000000114 -1371.08167379036 0.000000000027 -1371.08167379 9 1.365790503609e+03 -5.746331586934e+03 1.754747746467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.502855 -76.502853 -18.804960 -18.804959 -18.796278 -18.796278 -18.750711 -18.750709 -9.971116 -9.971115 -9.950687 -9.950598 -9.904379 -9.904379 -6.474004 -6.473977 -4.691397 -4.691396 -4.690354 -4.690349 -4.688117 -4.688116 -0.975104 -0.974622 -0.936970 -0.936818 -0.885933 -0.885448 -0.757463 -0.705109 -0.702010 -0.650644 -0.587492 -0.580317 -0.563158 -0.543324 -0.489011 -0.487806 -0.462941 -0.457202 -0.439380 -0.431950 -0.407984 -0.400833 -0.393176 -0.381323 -0.377216 -0.374304 -0.367300 -0.358573 -0.353048 -0.338434 -0.338275 -0.330268 -0.328021 -0.311391 -0.310964 -0.285555 -0.281133 -0.259615 -0.259514 -0.250081 -0.249898 -0.245324 -0.240039 -0.053532 -0.046625 -0.008873 -0.008229 0.025981 0.031663 0.037114 0.044854 0.056523 0.060951 0.063987 0.079667 0.086072 0.089112 0.107029 0.113330 0.122069 0.133047 0.136529 0.147673 0.151474 0.160493 0.163053 0.170655 0.171558 0.178675 0.179653 0.189247 0.205203 0.229028 0.251249 0.258241 0.260388 0.264403 0.272343 0.279188 0.281790 0.295638 0.302810 0.334138 0.340808 0.350722 0.370659 0.377810 0.387614 0.401250 0.436738 0.446143 0.458292 0.463635 0.464603 0.536341 0.539572 0.564655 0.599523 0.616769 0.620793 0.643523 0.658079 0.705711 0.710098 0.725288 0.729476 0.743728 0.761369 0.781611 0.782631 0.825722 0.826669 0.830084 0.832335 0.851372 0.874263 0.892182 0.898619 0.907090 0.907401 0.951533 0.964849 0.979190 1.013288 1.033711 1.037406 1.056231 1.063112 1.066453 1.071486 1.074465 1.090740 1.105965 1.150491 1.181364 1.236455 1.249775 1.267088 1.434843 1.437743 1.512701 1.560352 1.676739 1.708531 4.632615 4.633866 4.663446 4.676247 4.707075 4.727175 6.208210 6.307597 22.463919 22.480872 22.516625 22.596538 22.608638 22.609180 41.391468 41.404780 41.470205 41.485129 41.506634 41.527407 166.562233 166.683643 106.132716 106.132941 29.118085 29.118394 29.117962 29.118099 29.118716 29.119137 15.960394 15.960546 15.955554 15.954242 15.956597 15.956649 15.606507 15.606500 14.672690 14.672780 14.670910 14.671129 14.675225 14.675208 2.521990 2.532624 2.688296 2.690495 2.816301 2.829185 1.513022 1.599331 1.563305 1.776895 1.883951 1.559109 1.805013 1.773241 1.666683 1.835883 1.431517 1.115837 1.130265 1.107770 1.984644 1.970217 1.426545 1.564974 1.734446 1.818822 1.199677 1.246705 1.238127 1.257122 1.204988 2.257750 2.268749 2.041940 2.021944 2.304474 2.343365 2.115080 2.118760 2.267970 2.268211 2.220353 2.208695 3.194414 2.898426 2.566687 2.367230 2.063832 1.620640 2.027499 1.977150 1.701475 1.827117 1.714797 1.512339 1.950372 1.612595 1.255429 1.212103 1.232030 1.794942 1.459723 1.328332 1.440288 0.917098 1.030256 1.306038 1.264619 1.194152 1.237370 1.364733 1.708472 1.383244 1.420414 1.462430 1.403846 1.482151 1.231243 1.485534 1.200256 1.891017 1.550113 1.706045 2.031089 1.888487 2.142941 2.249737 2.640326 2.705827 2.558125 2.387447 2.413552 2.716295 2.609891 2.298471 2.448700 2.413765 2.471239 2.572806 2.562487 2.461633 2.440453 2.592487 2.506650 2.687692 2.431403 2.767473 2.634499 2.743586 2.723713 2.670255 2.822479 3.081742 3.052042 2.947836 2.993410 2.917105 2.848727 2.971638 2.896335 2.778467 2.962057 2.781855 2.919885 2.679504 2.570995 2.577999 2.663619 2.582330 2.623667 2.775487 2.934880 2.923892 2.694929 2.885526 2.764300 2.913066 2.870260 4.437248 4.740944 4.940182 5.020534 5.152941 5.090297 11.475529 11.471777 11.481941 11.478196 11.545598 11.546464 25.413175 25.474010 57.404092 57.404799 57.412442 57.383908 57.381582 57.381953 105.855956 105.854972 105.850230 105.847946 105.846802 105.844825 431.397999 431.532248 1.365790503609D+03 PT2831.400S 2017-11-23T02:09:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P P O O O O O O C C C C C C H H H H H H H H H H H H H H H H 1.319229 1.319229 -0.510548 -0.510548 -0.714243 -0.714243 -0.607232 -0.607232 -0.726650 -0.726649 -0.242967 -0.242967 -0.668900 -0.668900 0.318406 0.296148 0.296148 0.318406 0.256924 0.195685 0.256924 0.195685 0.403918 0.403919 0.209525 0.237921 0.232782 0.209525 0.237921 0.232783 0.00000 -18.79628 -18.75071 -18.75071 -9.97112 -9.97112 -9.95069 -9.95060 -9.90438 -9.90438 -6.47400 -6.47398 -4.69140 -4.69140 -4.69035 -4.69035 -4.68812 -4.68812 -0.97510 -0.97462 -0.93697 -0.93682 -0.88593 -0.88545 -0.75746 -0.70511 -0.70201 -0.65064 -0.58749 -0.58032 -0.56316 -0.54332 -0.48901 -0.48781 -0.46294 -0.45720 -0.43938 -0.43195 -0.40798 -0.40083 -0.39318 -0.38132 -0.37722 -0.37430 -0.36730 -0.35857 -0.35305 -0.33843 -0.33828 -0.33027 -0.32802 -0.31139 -0.31096 -0.28555 -0.28113 -0.25961 -0.25951 -0.25008 -0.24990 -0.24532 -0.24004 -0.05353 -0.04663 -0.00887 -0.00823 0.02598 0.03166 0.03711 0.04485 0.05652 0.06095 0.06399 0.07967 0.08607 0.08911 0.10703 0.11333 0.12207 0.13305 0.13653 0.14767 0.15147 0.16049 0.16305 0.17066 0.17156 0.17867 0.17965 0.18925 0.20520 0.22903 0.25125 0.25824 0.26039 0.26440 0.27234 0.27919 0.28179 0.29564 0.30281 0.33414 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74229 1.22725 0.95483 1.02614 1.03922 0.29796 1.83197 1.82946 1.82779 0.16493 0.16525 0.16598 0.58677 0.55527 0.53435 0.35325 0.20573 0.20652 0.74229 1.22725 0.95483 1.02614 1.03922 0.29796 1.83197 1.82946 1.82779 0.16493 0.16525 0.16598 0.58677 0.55527 0.53435 0.35324 0.20574 0.20652 1.13247 0.85935 0.93818 0.96724 1.30532 0.94852 1.13520 0.52499 0.25264 0.44823 1.13247 0.85935 0.93818 0.96724 1.30532 0.94852 1.13520 0.52499 0.25264 0.44823 1.13237 0.85951 0.93540 0.95999 1.06019 1.27251 1.09990 0.34390 0.55043 0.47282 1.13237 0.85951 0.93540 0.95999 1.06017 1.27253 1.09990 0.34389 0.55044 0.47282 1.13274 0.85901 0.96875 1.00674 1.17233 1.04571 1.08993 0.49031 0.41009 0.43122 1.13274 0.85901 0.96875 1.00674 1.17232 1.04572 1.08992 0.49030 0.41010 0.43122 1.17419 0.81426 0.70662 0.78226 0.83592 0.96798 0.90206 0.11400 0.28634 0.13134 1.17419 0.81426 0.70662 0.78227 0.83592 0.96798 0.90206 0.11400 0.28634 0.13134 1.17446 0.81424 0.74938 0.60575 0.95858 0.72987 0.87751 0.17422 0.01937 0.12111 1.17446 0.81424 0.74938 0.60575 0.95858 0.72988 0.87751 0.17422 0.01937 0.12111 1.17423 0.81436 0.72733 0.67723 0.93316 0.88065 0.90262 0.23014 0.14291 0.16951 1.17423 0.81436 0.72733 0.67723 0.93317 0.88065 0.90263 0.23014 0.14290 0.16952 0.50051 0.17886 0.50160 0.21415 0.50160 0.21415 0.50051 0.17886 0.51273 0.25009 0.51671 0.28692 0.51273 0.25009 0.51671 0.28692 0.46803 0.13425 0.46803 0.13425 0.50667 0.28468 0.50845 0.26259 0.50782 0.25335 0.50667 0.28468 0.50845 0.26259 0.50782 0.25335 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P P O O O O O O C C C C C C H H H H H H H H H H H H H H H H 1.285044 1.285044 -0.512138 -0.512135 -0.687025 -0.687025 -0.606835 -0.606837 -0.714973 -0.714972 -0.224496 -0.224496 -0.652157 -0.652156 0.320626 0.284244 0.284244 0.320626 0.237172 0.196371 0.237172 0.196371 0.397728 0.397728 0.208650 0.228962 0.238826 0.208650 0.228963 0.238825 0.00000 -1.31267982e-04 2.16457430e+00 -6.77660233e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 5.5018 0.0000 5.5018 -95.7251 -101.1422 -109.3598 0.0003 -19.6951 -0.0015 6.3506 0.9335 -7.2841 0.0003 -19.6951 -0.0015 -0.0062 63.1586 0.0068 0.0020 37.4193 -0.0024 0.0001 11.0591 0.0071 35.4465 -3088.9471 -1836.6937 -543.2054 -0.0413 -330.4585 -0.0838 -0.0179 -21.3860 0.0009 -926.4493 -705.8254 -392.8151 -0.0127 -87.1281 -0.0291 0 -1371.0816738 3.3E-9 4.581E-6 4.7215125,0.6940652,-5.4155777,0.0001873,-14.6428045,-0.001139 C01 [X(C6H16O6P2)] -0.0001313 2.1645743 -0.0000068 @ -0.000002088 0.000007481 0.000001198 0.000002090 0.000007456 -0.000001197 0.000009125 0.000003641 0.000009308 -0.000009127 0.000003647 -0.000009297 0.000004723 -0.000007103 0.000012745 -0.000004742 -0.000007128 -0.000012764 -0.000002452 -0.000007161 -0.000000716 0.000002457 -0.000007153 0.000000707 0.000003674 -0.000000642 -0.000006139 -0.000003683 -0.000000625 0.000006109 -0.000009306 -0.000003774 -0.000003225 0.000009290 -0.000003802 0.000003152 -0.000002380 -0.000004581 0.000004967 0.000002411 -0.000004550 -0.000004918 -0.000000416 0.000001296 0.000003419 -0.000000892 0.000001929 0.000001997 0.000000910 0.000001932 -0.000002006 0.000000403 0.000001296 -0.000003417 0.000003138 -0.000000292 0.000004858 0.000002646 0.000000779 0.000003677 -0.000003138 -0.000000309 -0.000004837 -0.000002650 0.000000776 -0.000003641 -0.000000140 0.000007260 0.000004412 0.000000147 0.000007284 -0.000004415 0.000000302 -0.000000066 0.000003342 -0.000000997 0.000000005 0.000002377 -0.000001381 0.000001247 0.000004773 -0.000000296 -0.000000079 -0.000003333 0.000000990 -0.000000008 -0.000002372 0.000001381 0.000001245 -0.000004764 230.0081219999999 AuxInfo=1/0/N:13,14,11,12,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)/CRV:8.1,10.1,13.4,14.4/rA:30P4P4OOOOO1O1CCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;s1;s2s9;s3;s4;s11;s12;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000216060 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C6H16O6P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.0081219999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)/CRV:8.1,10.1,13.4,14.4/rA:30P4P4OOOOO1O1CCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;s1;s2s9;s3;s4;s11;s12;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13696.inp" -scrdir="/scratch/" chk=000216060-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 000216060 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 31 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000016 0.000005 0.016152 0.006575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.253377e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1254.7116283783 188 424 188 65 65 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.0081219999999 AuxInfo=1/0/N:13,14,11,12,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)/CRV:8.1,10.1,13.4,14.4/rA:30P4P4OOOOO1O1CCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;s1;s2s9;s3;s4;s11;s12;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.499933 0.000000 1.742638 4.948711 0.000000 4.948754 1.742638 4.994438 0.000000 1.742557 5.546257 2.763513 5.698437 0.000000 5.546263 1.742557 5.698405 2.763512 6.873936 0.000000 1.586789 5.237118 2.751774 6.070022 2.828057 6.016670 0.000000 5.237087 1.586790 6.069961 2.751773 6.016636 2.828059 5.864388 0.000000 1.867302 2.800059 2.861492 3.319531 2.768200 4.155886 2.961831 3.436638 0.000000 2.800058 1.867302 3.319471 2.861498 4.155881 2.768199 3.436680 2.961827 1.538843 0.000000 2.811586 5.349660 1.491475 4.891864 3.121867 6.212674 4.118691 6.490956 3.466602 4.082046 0.000000 5.349721 2.811586 4.891887 1.491475 6.212721 3.121869 6.491031 4.118692 4.082123 3.466605 4.606033 0.000000 4.074123 6.391274 2.413578 5.832709 4.499014 6.951028 5.109278 7.693602 4.839666 5.159762 1.526240 5.183196 0.000000 6.391380 4.074122 5.832789 2.413581 6.951130 4.499000 7.693712 5.109276 5.159876 4.839685 5.183268 1.526240 5.645399 0.000000 2.434270 3.071511 3.799984 3.821375 2.954112 4.561652 3.216289 3.168114 1.103256 2.197462 4.422980 4.851440 5.853800 5.869759 0.000000 2.439379 2.960267 3.000656 2.863505 2.845401 4.438082 3.831821 3.635938 1.103934 2.205790 3.092998 3.585160 4.513203 4.411671 1.785679 0.000000 2.960262 2.439381 2.863425 3.000631 4.438050 2.845439 3.635998 3.831821 2.205790 1.103933 3.585036 3.092970 4.411506 4.513182 3.121844 2.617855 0.000000 3.071513 2.434267 3.821301 3.799983 4.561675 2.954067 3.168160 3.216309 2.197463 1.103257 4.851358 4.422957 5.869629 5.853796 2.511796 3.121845 1.785680 0.000000 2.970836 5.972745 2.130224 5.492203 2.631192 7.032202 4.318195 6.928770 3.780486 4.725366 1.105723 5.384394 2.195841 5.813101 4.556972 3.326547 4.427905 5.471461 0.000000 3.127135 4.599944 2.134148 3.904755 3.486132 5.525361 4.574207 5.757389 3.130359 3.652777 1.110513 3.608723 2.189163 4.108606 4.114076 2.504999 3.191536 4.591959 1.799238 0.000000 5.972769 2.970825 5.492189 2.130226 7.032219 2.631178 6.928806 4.318195 4.725407 3.780460 5.384367 1.105724 5.813000 2.195841 5.471499 4.427999 3.326505 4.556905 6.259367 4.479057 0.000000 4.600016 3.127148 3.904787 2.134147 5.525403 3.486165 5.757481 4.574213 3.652865 3.130377 3.608711 1.110513 4.108519 2.189163 4.592048 3.191664 2.504982 4.114071 4.479063 2.690138 1.799239 0.000000 2.328284 6.442568 3.292368 6.675892 0.991173 7.720820 2.933761 6.865789 3.643718 4.965399 3.738501 7.167828 4.951286 7.914829 3.727036 3.825740 5.228681 5.231314 3.137550 4.289930 7.963384 6.438841 0.000000 6.442568 2.328285 6.675859 3.292363 7.720815 0.991173 6.865815 2.933767 4.965396 3.643718 7.167781 3.738499 7.914728 4.951259 5.231281 5.228702 3.825777 3.726999 7.963368 6.438799 3.137542 4.289957 8.570837 0.000000 4.944606 6.947004 3.390712 6.131251 5.118896 7.551705 6.104578 8.227158 5.534225 5.920221 2.170157 5.382784 1.105912 5.542658 6.525352 5.017255 5.195907 6.731513 2.547803 2.534178 6.079430 4.389822 5.589464 8.480158 0.000000 4.372183 6.103803 2.656394 5.600254 5.149243 6.397988 5.270019 7.530313 4.958959 4.939766 2.177533 4.769552 1.103291 5.356329 6.037025 4.730435 4.025923 5.606065 3.110081 2.537516 5.220713 3.674423 5.662937 7.352397 1.794537 0.000000 4.271321 7.193230 2.660855 6.796192 4.622154 7.734336 5.063522 8.458888 5.396219 5.780333 2.172348 6.212522 1.102696 6.739560 6.351611 5.211787 5.063214 6.351617 2.536425 3.103364 6.800556 5.121506 4.860384 8.715910 1.794392 1.787240 0.000000 6.947116 4.944603 6.131342 3.390713 7.551811 5.118882 8.227271 6.104576 5.920336 5.534239 5.382871 2.170156 5.542673 1.105911 6.731640 5.196077 5.017232 6.525335 6.079538 4.389934 2.547801 2.534177 8.480264 5.589439 5.323763 5.152272 6.635540 0.000000 6.103945 4.372191 5.600372 2.656396 6.398127 5.149239 7.530457 5.270019 4.939911 4.959001 4.769661 2.177533 5.356369 1.103290 5.606236 4.026110 4.730427 6.037057 5.220854 3.674538 3.110080 2.537515 7.352536 5.662918 5.152292 5.285106 6.443012 1.794537 0.000000 7.193323 4.271309 6.796258 2.660857 7.734435 4.622117 8.458982 5.063514 5.780433 5.396227 6.212588 2.172348 6.739558 1.102697 6.351735 5.063363 5.211760 6.351594 6.800660 5.121583 2.536425 3.103363 8.716009 4.860331 6.635531 6.442964 7.831069 1.794392 1.787240 0.000000 C6H16O6P2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.0081219999999 AuxInfo=1/0/N:13,14,11,12,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,9)(8,10)(11,12)(13,14)/CRV:8.1,10.1,13.4,14.4/rA:30P4P4OOOOO1O1CCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1;s2;s1;s2s9;s3;s4;s11;s12;s9;s9;s10;s10;s11;s11;s12;s12;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6197017 0.3109938 0.2403496 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= 7750 NPrTT= 37468 LenC2= 6891 LenP2D= 21260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.02D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1370.29879419731 -1369.67044173656 0.628352460755 -1370.42785957720 -0.757417840637 -1369.15021067068 1.277648906514 -1371.04950948223 -1.899298811547 -1371.07710505301 -0.027595570783 -1371.08089811702 -0.003793064005 -1371.08153758493 -0.000639467914 -1371.08158021894 -0.000042634010 -1371.08158415567 -0.000003936733 -1371.08167500270 -0.000090847027 -1371.08167350738 0.000001495326 -1371.08167535408 -0.000001846705 -1371.08167540344 -0.000000049362 -1371.08167542824 -0.000000024796 -1371.08167542945 -0.000000001208 -1371.08167542952 -0.000000000071 -1371.08167542954 -0.000000000018 -1371.08167543 18 1.365790497541e+03 -5.746331514070e+03 1.754747712722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208699. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.60D-15 1.08D-09 XBig12= 1.87D+02 4.00D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.60D-15 1.08D-09 XBig12= 7.83D+01 1.99D+00. 90 vectors produced by pass 2 Test12= 8.60D-15 1.08D-09 XBig12= 1.70D-01 6.28D-02. 90 vectors produced by pass 3 Test12= 8.60D-15 1.08D-09 XBig12= 7.35D-05 8.91D-04. 56 vectors produced by pass 4 Test12= 8.60D-15 1.08D-09 XBig12= 6.76D-09 9.34D-06. 8 vectors produced by pass 5 Test12= 8.60D-15 1.08D-09 XBig12= 5.11D-13 1.04D-07. 2 vectors produced by pass 6 Test12= 8.60D-15 1.08D-09 XBig12= 1.67D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 426 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.263 -0.001 147.927 -1.095 0.000 110.533 205.102 -0.002 253.761 9.010 0.000 225.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1460.500S 2017-11-23T02:15:37.000+01:00 -76.50285 -76.50285 -18.80496 -18.80496 -18.79628 -18.79628 -18.75071 -18.75071 -9.97112 -9.97112 -9.95069 -9.95060 -9.90438 -9.90438 -6.47400 -6.47398 -4.69140 -4.69140 -4.69035 -4.69035 -4.68812 -4.68812 -0.97510 -0.97462 -0.93697 -0.93682 -0.88593 -0.88545 -0.75746 -0.70511 -0.70201 -0.65064 -0.58749 -0.58032 -0.56316 -0.54332 -0.48901 -0.48781 -0.46294 -0.45720 -0.43938 -0.43195 -0.40798 -0.40083 -0.39318 -0.38132 -0.37722 -0.37430 -0.36730 -0.35857 -0.35305 -0.33843 -0.33827 -0.33027 -0.32802 -0.31139 -0.31096 -0.28555 -0.28113 -0.25961 -0.25951 -0.25008 -0.24990 -0.24532 -0.24004 -0.05353 -0.04663 -0.00887 -0.00823 0.02598 0.03166 0.03711 0.04485 0.05652 0.06095 0.06399 0.07967 0.08607 0.08911 0.10703 0.11333 0.12207 0.13305 0.13653 0.14767 0.15147 0.16049 0.16305 0.17066 0.17156 0.17867 0.17965 0.18925 0.20520 0.22903 0.25125 0.25824 0.26039 0.26440 0.27234 0.27919 0.28179 0.29564 0.30281 0.33414 0.34081 0.35072 0.37066 0.37781 0.38761 0.40125 0.43674 0.44614 0.45829 0.46363 0.46460 0.53634 0.53957 0.56466 0.59952 0.61677 0.62079 0.64352 0.65808 0.70571 0.71010 0.72529 0.72948 0.74373 0.76137 0.78161 0.78263 0.82572 0.82667 0.83008 0.83234 0.85137 0.87426 0.89218 0.89862 0.90709 0.90740 0.95153 0.96485 0.97919 1.01329 1.03371 1.03741 1.05623 1.06311 1.06645 1.07149 1.07447 1.09074 1.10596 1.15049 1.18136 1.23646 1.24978 1.26709 1.43484 1.43774 1.51270 1.56035 1.67674 1.70853 4.63261 4.63387 4.66345 4.67625 4.70708 4.72717 6.20821 6.30760 22.46392 22.48087 22.51662 22.59654 22.60864 22.60918 41.39147 41.40478 41.47020 41.48513 41.50663 41.52741 166.56223 166.68364 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P P O O O O O O C C C C C C H H H H H H H H H H H H H H H H 1.285046 1.285046 -0.512139 -0.512137 -0.687025 -0.687026 -0.606834 -0.606836 -0.714976 -0.714976 -0.224494 -0.224494 -0.652156 -0.652156 0.320627 0.284245 0.284245 0.320626 0.237171 0.196371 0.237171 0.196371 0.397729 0.397728 0.208650 0.228961 0.238825 0.208650 0.228963 0.238824 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 P P O O O O O O C C C C C C 1.285046 1.285046 -0.512139 -0.512137 -0.289297 -0.289297 -0.606834 -0.606836 -0.110104 -0.110104 0.209048 0.209047 0.024280 0.024281 0.00000 -5.63588662e-05 2.16457301e+00 -2.68010336e-06 1.42263066e+02 -7.66718880e-04 1.47926573e+02 -1.09487921e+00 -5.75731604e-05 1.10532584e+02 -6.1208 0.0006 0.0011 0.0016 4.3718 6.4613 15.8048 23.8475 35.5377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5721 23.7073 34.9422 60.2165 67.1339 73.1794 79.0521 89.5758 128.6063 136.5778 137.1456 189.3060 220.0116 231.2008 245.2404 253.5110 256.5295 269.2823 278.1553 314.8760 332.1248 340.0843 344.7741 378.8458 389.6701 393.9707 420.2915 600.5198 625.1242 690.2215 695.2628 717.8448 759.2010 789.7910 810.8889 811.1461 876.5060 884.0065 947.3177 983.3245 985.6802 1017.7402 1022.4790 1045.7227 1066.5443 1080.6834 1103.0525 1104.5794 1131.5928 1132.2341 1142.7551 1256.4134 1258.5504 1262.7070 1283.2273 1326.9776 1357.9226 1359.0621 1396.9006 1396.9381 1436.3517 1438.4751 1457.3849 1458.5856 1477.8013 1479.2195 1488.9731 1493.8594 2957.4355 2957.8085 2995.6723 2995.8104 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