Gaussian 09 GINC-KIMIK2080 CBGUSER 000275050 EM64L-G09RevD.01 26-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 220.0920999999999 0 1 AuxInfo=1/0/N:16,13,15,11,9,8,10,12,14,4,2,1,3,5,7,6/CRV:9.3,15.1/rA:34OOOOOOO1CCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s11;s6s7s12;s6;s15;s8;s9;s10;s11;s12;s13;s13;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32166.inp" -scrdir="/scratch/" chk=000275050.chk nprocshared=4 mem=3GB #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 000275050 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 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 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 R31 R32 R33 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 15 15 15 16 16 16 8 25 9 26 10 27 11 28 12 29 14 15 14 9 10 17 11 18 12 19 13 20 14 21 22 23 24 16 30 31 32 33 34 1.4341 0.9983 1.4266 0.9919 1.4296 0.9917 1.4346 0.9774 1.4136 0.9969 1.3547 1.4707 1.2135 1.5434 1.5511 1.1206 1.5559 1.1156 1.5486 1.1185 1.5177 1.1171 1.5427 1.1233 1.097 1.0958 1.1012 1.512 1.1043 1.106 1.0976 1.098 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 8 9 10 11 12 14 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 4 4 4 9 9 13 5 5 5 10 10 14 11 11 11 22 22 23 6 6 7 6 6 6 16 16 30 15 15 15 32 32 33 1 2 3 4 5 6 8 8 8 8 8 8 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 15 15 15 15 15 15 16 16 16 16 16 16 25 26 27 28 29 15 9 10 17 10 17 17 8 11 18 11 18 18 8 12 19 12 19 19 9 13 20 13 20 20 10 14 21 14 21 21 22 23 24 23 24 24 7 12 12 16 30 31 30 31 31 32 33 34 33 34 34 110.1722 109.675 109.2631 111.5149 111.2806 118.6342 104.5986 107.354 109.6579 113.2774 109.7241 111.9053 110.1236 110.4254 103.6625 109.9871 110.9871 111.5074 111.8266 104.1266 108.6704 112.5184 108.9974 110.584 107.1972 111.9244 102.4867 111.6971 110.5756 112.4823 115.1566 107.5462 102.9522 108.3952 110.6002 112.1659 111.3257 112.6931 110.6642 107.554 107.8156 106.5353 123.8957 109.4046 126.6995 109.7252 108.3105 100.3203 113.0152 113.5585 111.0544 111.337 111.7568 111.4447 107.5113 107.2454 107.3065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 15 14 14 14 1 1 1 10 10 10 17 17 17 1 1 1 9 9 9 17 17 17 2 2 2 8 8 8 18 18 18 3 3 3 8 8 8 19 19 19 4 4 4 9 9 9 20 20 20 5 5 10 10 21 21 6 6 6 30 30 30 31 31 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 9 10 17 8 11 18 8 12 19 9 13 20 10 14 21 7 12 16 30 31 2 11 18 2 11 18 2 11 18 3 12 19 3 12 19 3 12 19 4 13 20 4 13 20 4 13 20 5 14 21 5 14 21 5 14 21 22 23 24 22 23 24 22 23 24 6 7 6 7 6 7 32 33 34 32 33 34 32 33 34 166.1438 -73.2433 48.5387 -50.7955 70.8665 -169.5867 72.5939 -165.6558 -47.7691 -81.6568 41.1456 161.898 -47.6259 73.3143 -168.0819 0.6674 -179.1801 -77.6344 46.1555 162.5722 52.5842 -69.3381 166.7885 -64.0048 174.0729 50.1995 170.1439 48.2216 -75.6518 -143.7978 99.4162 -23.626 -28.843 -145.629 91.3289 95.8356 -20.9504 -143.9926 177.5483 54.6051 -71.4783 -60.709 176.3478 50.2644 62.8613 -60.0818 173.8347 -81.2035 158.3199 34.9686 40.0871 -80.3895 156.2592 162.2364 41.7598 -81.5916 64.9757 -55.968 -175.1387 -174.8149 64.2414 -54.9293 -49.7839 -170.7275 70.1017 110.2727 -69.5694 -124.6279 55.53 -2.2251 177.9328 -171.2063 -50.9605 69.0982 67.8016 -171.9526 -51.8939 -59.8626 60.3832 -179.5581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7843 LenP2D= 25382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.94D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00288 0.00377 0.00447 0.00519 0.00558 0.00606 0.00669 0.00866 0.01217 0.01383 0.02021 0.02266 0.02488 0.04082 0.04134 0.04245 0.04517 0.04543 0.04619 0.04826 0.04986 0.05191 0.05248 0.05551 0.05625 0.05673 0.05693 0.05725 0.05887 0.06255 0.07522 0.07740 0.07786 0.08207 0.08854 0.11631 0.13704 0.14614 0.15731 0.15923 0.15975 0.15989 0.16016 0.16020 0.16067 0.16175 0.16464 0.17072 0.17374 0.17551 0.17960 0.18629 0.19471 0.19601 0.20815 0.21216 0.21535 0.22296 0.24562 0.25192 0.26118 0.26773 0.27476 0.28273 0.29948 0.30572 0.31043 0.31324 0.31578 0.31722 0.31986 0.32278 0.33011 0.33204 0.33533 0.33640 0.33874 0.33906 0.33981 0.34026 0.34139 0.35961 0.37457 0.40614 0.41074 0.42711 0.42842 0.48084 0.48765 0.49066 0.49342 0.51664 0.53654 0.63839 0.89825 RFO step: Lambda=-1.93931286D-08. 1 2 0.00127991 0.00000094 0.00000064 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 R30 R31 R32 R33 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 A53 A54 A55 A56 A57 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.77743 1.89169 2.79966 1.88272 2.76478 1.88545 2.80725 1.87474 2.77613 1.87672 2.59128 2.84308 2.39170 2.90256 2.97036 2.10063 2.92686 2.08596 2.91982 2.10330 2.89584 2.08418 2.91136 2.08091 2.08582 2.09552 2.08461 2.89083 2.08534 2.08040 2.08927 2.08495 2.08422 1.85602 1.84198 1.85358 1.88693 1.91027 2.05310 1.84100 1.91043 1.91468 1.94924 1.87390 1.96988 1.88151 1.96282 1.83635 1.95293 1.91924 1.90727 1.98320 1.85079 1.90854 1.99416 1.84362 1.88080 1.88093 1.94794 1.81136 1.96728 1.90667 1.94225 2.00588 1.89804 1.81393 1.93583 1.89645 1.90847 1.92564 1.93715 1.92904 1.89512 1.90400 1.87162 2.15260 1.94241 2.18761 1.92478 1.89070 1.80062 1.95119 1.96067 1.92906 1.90986 1.93664 1.93911 1.88751 1.88647 1.90285 3.11960 -1.06402 1.10633 -0.81681 1.34424 -2.86444 1.05526 -3.02310 -0.99958 -1.43575 0.73320 2.82662 -0.83985 1.34170 -2.90990 0.03382 -3.07335 -1.56726 0.57327 2.61854 1.04581 -1.12121 3.03897 -1.02807 3.08809 0.96508 3.08693 0.91990 -1.20311 -2.37893 1.77722 -0.28687 -0.34680 -2.47384 1.74525 1.76650 -0.36053 -2.42463 3.06201 0.90477 -1.26396 -1.10035 3.02559 0.85686 1.02953 -1.12772 2.98674 -1.27378 2.84774 0.74944 0.92438 -1.23728 2.94760 2.96719 0.80553 -1.29277 1.03931 -1.06220 -3.13654 -3.12425 1.05743 -1.01691 -0.97522 -3.07674 1.13211 1.38544 -1.72090 -2.67565 0.50119 -0.58451 2.59233 -3.05165 -0.97019 1.14984 1.12691 -3.07482 -0.95480 -1.05355 1.02791 -3.13526 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 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 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 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 0.00001 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 -0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00005 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00003 -0.00005 -0.00005 -0.00001 0.00003 0.00000 -0.00002 0.00004 0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00002 -0.00006 0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00005 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00013 -0.00002 -0.00005 -0.00003 0.00000 -0.00003 -0.00002 0.00000 -0.00004 0.00000 0.00001 0.00005 0.00022 0.00018 0.00025 -0.00006 -0.00007 -0.00005 0.00023 0.00031 0.00025 0.00034 0.00035 0.00034 -0.00041 -0.00037 -0.00038 -0.00023 -0.00018 0.00138 0.00141 0.00135 0.00016 0.00017 0.00020 0.00021 0.00022 0.00024 0.00016 0.00017 0.00020 -0.00038 -0.00043 -0.00038 -0.00045 -0.00051 -0.00046 -0.00044 -0.00050 -0.00045 0.00005 0.00002 0.00006 0.00005 0.00002 0.00005 0.00000 -0.00003 0.00001 -0.00028 -0.00032 -0.00029 -0.00023 -0.00027 -0.00024 -0.00026 -0.00030 -0.00027 -0.00010 -0.00007 -0.00009 -0.00005 -0.00003 -0.00004 -0.00008 -0.00006 -0.00008 0.00084 0.00090 0.00091 0.00097 0.00086 0.00091 -0.00006 -0.00008 -0.00004 -0.00011 -0.00012 -0.00008 -0.00005 -0.00006 -0.00002 0.00003 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00003 0.00001 0.00004 0.00000 -0.00003 -0.00001 -0.00003 0.00008 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00008 -0.00002 0.00000 -0.00010 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00013 -0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00005 0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00005 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00008 0.00015 0.00007 0.00007 0.00007 0.00008 -0.00013 -0.00021 -0.00020 -0.00014 -0.00015 -0.00014 -0.00129 -0.00126 -0.00121 0.00013 0.00004 -0.00016 -0.00020 -0.00015 -0.00006 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 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-0.00003 -0.00003 -0.00006 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00005 -0.00001 0.00009 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 -0.00007 0.00000 0.00001 0.00000 0.00001 0.00004 0.00030 0.00033 0.00032 0.00001 0.00000 0.00003 0.00010 0.00010 0.00005 0.00020 0.00020 0.00019 -0.00170 -0.00163 -0.00159 -0.00010 -0.00014 0.00122 0.00122 0.00120 0.00010 0.00011 0.00013 0.00013 0.00015 0.00016 0.00006 0.00008 0.00010 -0.00036 -0.00039 -0.00032 -0.00043 -0.00046 -0.00038 -0.00035 -0.00038 -0.00030 0.00009 0.00007 0.00011 0.00009 0.00006 0.00010 0.00005 0.00002 0.00006 -0.00034 -0.00049 -0.00043 -0.00026 -0.00041 -0.00035 -0.00032 -0.00047 -0.00041 0.00009 0.00011 0.00011 0.00014 0.00016 0.00017 0.00009 0.00012 0.00012 0.00088 0.00084 0.00095 0.00091 0.00085 0.00081 -0.00004 -0.00009 -0.00002 -0.00006 -0.00011 -0.00004 -0.00002 -0.00006 0.00000 2.77743 1.89167 2.79963 1.88272 2.76477 1.88545 2.80719 1.87473 2.77604 1.87672 2.59133 2.84307 2.39172 2.90258 2.97038 2.10061 2.92686 2.08595 2.91984 2.10330 2.89587 2.08418 2.91137 2.08089 2.08582 2.09552 2.08461 2.89085 2.08535 2.08040 2.08927 2.08495 2.08421 1.85595 1.84200 1.85362 1.88695 1.91034 2.05304 1.84092 1.91041 1.91468 1.94931 1.87392 1.96989 1.88151 1.96280 1.83639 1.95293 1.91920 1.90728 1.98329 1.85078 1.90854 1.99413 1.84360 1.88076 1.88098 1.94795 1.81136 1.96725 1.90665 1.94225 2.00587 1.89817 1.81390 1.93581 1.89639 1.90846 1.92565 1.93713 1.92903 1.89510 1.90402 1.87163 2.15256 1.94246 2.18760 1.92486 1.89069 1.80060 1.95115 1.96066 1.92906 1.90979 1.93664 1.93912 1.88751 1.88648 1.90289 3.11990 -1.06369 1.10665 -0.81680 1.34423 -2.86441 1.05535 -3.02299 -0.99952 -1.43556 0.73339 2.82681 -0.84155 1.34007 -2.91150 0.03372 -3.07349 -1.56604 0.57448 2.61974 1.04591 -1.12110 3.03909 -1.02794 3.08824 0.96524 3.08699 0.91999 -1.20301 -2.37930 1.77683 -0.28719 -0.34723 -2.47429 1.74487 1.76615 -0.36091 -2.42493 3.06211 0.90484 -1.26385 -1.10027 3.02565 0.85696 1.02957 -1.12769 2.98680 -1.27413 2.84725 0.74901 0.92411 -1.23769 2.94725 2.96686 0.80505 -1.29319 1.03940 -1.06209 -3.13642 -3.12411 1.05759 -1.01674 -0.97513 -3.07662 1.13224 1.38631 -1.72006 -2.67470 0.50210 -0.58366 2.59314 -3.05169 -0.97027 1.14981 1.12684 -3.07492 -0.95484 -1.05357 1.02785 -3.13525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.004818 0.001280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.856428e-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 R31 R32 R33 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 15 15 15 16 16 16 8 25 9 26 10 27 11 28 12 29 14 15 14 9 10 17 11 18 12 19 13 20 14 21 22 23 24 16 30 31 32 33 34 1.4698 1.001 1.4815 0.9963 1.4631 0.9977 1.4855 0.9921 1.4691 0.9931 1.3712 1.5045 1.2656 1.536 1.5718 1.1116 1.5488 1.1038 1.5451 1.113 1.5324 1.1029 1.5406 1.1012 1.1038 1.1089 1.1031 1.5298 1.1035 1.1009 1.1056 1.1033 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 8 9 10 11 12 14 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 4 4 4 9 9 13 5 5 5 10 10 14 11 11 11 22 22 23 6 6 7 6 6 6 16 16 30 15 15 15 32 32 33 1 2 3 4 5 6 8 8 8 8 8 8 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 15 15 15 15 15 15 16 16 16 16 16 16 25 26 27 28 29 15 9 10 17 10 17 17 8 11 18 11 18 18 8 12 19 12 19 19 9 13 20 13 20 20 10 14 21 14 21 21 22 23 24 23 24 24 7 12 12 16 30 31 30 31 31 32 33 34 33 34 34 106.3422 105.5375 106.2024 108.1129 109.4505 117.6337 105.4815 109.4597 109.7029 111.683 107.3667 112.866 107.8026 112.4614 105.2148 111.8949 109.9644 109.2785 113.6288 106.0426 109.3511 114.2572 105.6314 107.7618 107.7692 111.6089 103.7835 112.7168 109.2439 111.2827 114.9282 108.7495 103.9306 110.9149 108.6585 109.3471 110.331 110.9905 110.5259 108.5821 109.0909 107.2359 123.3349 111.2921 125.3407 110.2815 108.329 103.1678 111.795 112.338 110.5271 109.4268 110.9614 111.1029 108.1461 108.0865 109.0252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 15 14 14 14 1 1 1 10 10 10 17 17 17 1 1 1 9 9 9 17 17 17 2 2 2 8 8 8 18 18 18 3 3 3 8 8 8 19 19 19 4 4 4 9 9 9 20 20 20 5 5 10 10 21 21 6 6 6 30 30 30 31 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 9 10 17 8 11 18 8 12 19 9 13 20 10 14 21 7 12 16 30 31 2 11 18 2 11 18 2 11 18 3 12 19 3 12 19 3 12 19 4 13 20 4 13 20 4 13 20 5 14 21 5 14 21 5 14 21 22 23 24 22 23 24 22 23 24 6 7 6 7 6 7 32 33 34 32 33 34 32 33 178.7399 -60.9638 63.3882 -46.7996 77.0191 -164.1202 60.4618 -173.2107 -57.2717 -82.2626 42.0091 161.9533 -48.1201 76.8735 -166.7252 1.9379 -176.0902 -89.7974 32.8458 150.0311 59.9207 -64.2405 174.12 -58.9043 176.9345 55.295 176.8678 52.7065 -68.9329 -136.3028 101.8274 -16.4366 -19.8705 -141.7403 99.9957 101.213 -20.6569 -138.9208 175.4404 51.8393 -72.4195 -63.0456 173.3533 49.0945 58.9877 -64.6134 171.1278 -72.9825 163.1636 42.9398 52.9629 -70.8911 168.8851 170.0072 46.1533 -74.0705 59.5481 -60.8596 -179.7102 -179.0061 60.5861 -58.2645 -55.8762 -176.284 64.8654 79.3798 -98.6006 -153.3034 28.7162 -33.49 148.5296 -174.8464 -55.5875 65.8807 64.5671 -176.174 -54.7058 -60.3642 58.8947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 220.0920999999999 AuxInfo=1/0/N:16,13,15,11,9,8,10,12,14,4,2,1,3,5,7,6/CRV:9.3,15.1/rA:34OOOOOOO1CCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s11;s6s7s12;s6;s15;s8;s9;s10;s11;s12;s13;s13;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.683390 0.000000 3.587258 3.129039 0.000000 3.548008 3.669717 4.596180 0.000000 3.874128 5.118679 3.042809 4.500247 0.000000 4.599008 6.312911 4.396929 7.014057 3.239506 0.000000 2.880412 5.243057 4.377209 5.453328 3.017603 2.267478 0.000000 1.434062 2.435666 2.469536 2.885314 2.900386 4.480150 3.191088 0.000000 2.356781 1.426618 2.779408 2.408075 4.097991 5.912850 4.713996 1.543419 0.000000 2.406157 3.026440 1.429560 4.272339 2.501521 3.476230 3.014419 1.551149 2.584648 0.000000 2.927329 2.450561 4.270213 1.434634 4.953615 6.994456 5.427581 2.538604 1.555877 3.941996 0.000000 3.343031 4.540588 2.350003 4.972193 1.413587 2.367312 2.467832 2.577641 3.871723 1.548621 5.023512 0.000000 4.255505 2.903347 5.156349 2.446954 6.290734 8.372635 6.894898 3.894671 2.543655 5.126150 1.517707 6.333559 0.000000 3.354618 5.247816 3.677228 5.702757 2.386046 1.354741 1.213479 3.226486 4.721281 2.507225 5.697689 1.542749 7.113424 0.000000 5.380372 7.363645 5.779185 8.064025 4.522843 1.470654 2.750920 5.574492 7.048466 4.742621 8.016246 3.762325 9.429607 2.430572 0.000000 5.295585 7.185545 6.068484 8.433227 5.451026 2.439260 3.167385 5.782252 7.148718 4.982019 8.137429 4.432018 9.472209 3.103646 1.512007 0.000000 2.096036 3.392779 3.062049 2.442418 2.387601 4.571658 3.160167 1.120562 2.192072 2.226801 2.686009 2.629596 4.142495 3.265876 5.652901 6.102485 0.000000 3.336980 2.007871 2.412289 2.713905 4.072352 6.197205 5.324071 2.204533 1.115564 2.783535 2.222141 3.964235 2.826007 5.104896 7.467052 7.688234 2.653428 0.000000 2.414369 3.047900 2.078103 5.040177 3.427999 3.395159 3.032022 2.187864 3.094319 1.118530 4.458107 2.206204 5.565422 2.617495 4.480274 4.392254 3.069643 3.469084 0.000000 2.546117 2.824432 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2.768307 0.000000 3.662569 2.900422 0.000000 3.599305 3.785884 4.774293 0.000000 4.179923 5.089360 3.041895 4.755331 0.000000 4.807590 6.532940 4.703292 6.951042 3.035844 0.000000 2.778095 5.106230 4.343076 5.417274 3.311372 2.321547 0.000000 1.469754 2.438346 2.540616 2.972378 3.070013 4.544506 3.048787 0.000000 2.392602 1.481515 2.768585 2.451533 4.126629 6.001194 4.569882 1.535967 0.000000 2.483981 2.932267 1.463058 4.380146 2.541436 3.703936 2.917524 1.571848 2.571756 0.000000 2.929426 2.519346 4.292902 1.485531 5.120553 7.027918 5.326762 2.555835 1.548825 3.956011 0.000000 3.460478 4.454874 2.403601 5.115791 1.469065 2.405846 2.496219 2.617937 3.856782 1.545100 5.074941 0.000000 4.264900 2.967647 5.144676 2.496355 6.410702 8.453022 6.798432 3.923472 2.565207 5.136230 1.532414 6.373950 0.000000 3.451751 5.252832 3.764124 5.710205 2.446763 1.371249 1.265636 3.207284 4.694483 2.541729 5.692503 1.540624 7.121946 0.000000 5.541774 7.628678 6.102556 7.875383 4.366594 1.504492 2.778545 5.592936 7.112479 4.968951 7.982343 3.816251 9.460293 2.461211 0.000000 5.955388 7.959991 6.594601 8.783034 5.474398 2.489827 3.399056 6.237321 7.713072 5.486880 8.660498 4.589667 10.082533 3.264274 1.529764 0.000000 2.120727 3.389634 3.176292 2.523128 2.640464 4.453793 3.055855 1.111606 2.148051 2.250395 2.706086 2.700994 4.175950 3.194236 5.448531 6.332681 0.000000 3.364543 2.066812 2.462239 2.677495 3.929199 6.222484 5.147128 2.176107 1.103840 2.775309 2.178588 3.900344 2.845373 5.020753 7.470125 8.162372 2.539517 0.000000 2.407512 3.008708 2.111519 5.105951 3.456695 3.761621 2.818272 2.156921 3.109180 1.113017 4.449224 2.162263 5.573431 2.647359 4.864706 5.074418 3.026562 3.538628 0.000000 2.504129 2.870506 4.840558 2.050343 5.499525 6.990615 5.032762 2.710649 2.177444 4.211471 1.102902 5.303916 2.188972 5.632406 7.772741 8.366604 2.894183 3.081808 4.502601 0.000000 4.382939 5.003600 2.493106 6.055569 2.037065 2.504770 3.306306 3.541746 4.605482 2.165310 5.950515 1.101170 7.143238 2.170290 3.994082 4.611749 3.736610 4.502261 2.570765 6.251738 0.000000 4.909227 3.987922 6.183141 2.756101 7.179900 9.199971 7.432137 4.725492 3.519889 6.064824 2.177601 7.228871 1.103767 7.863693 10.117300 10.778211 4.827177 3.844996 6.496184 2.509762 8.064778 0.000000 4.935894 3.302823 5.047644 2.778652 6.387089 8.711485 7.288500 4.288627 2.837199 5.315274 2.189835 6.492083 1.108901 7.435810 9.833455 10.523418 4.478834 2.671113 5.887431 3.111300 7.165427 1.796672 0.000000 4.343438 2.621164 5.209158 3.451226 6.901662 8.717571 7.022183 4.197289 2.809379 5.257525 2.179594 6.644988 1.103127 7.373672 9.719002 10.185275 4.699336 3.209347 5.501804 2.569379 7.341738 1.797683 1.780862 0.000000 1.001038 3.674835 4.015367 4.250464 3.994924 4.068730 1.878144 1.997552 3.260163 2.629298 3.816812 3.194695 5.217485 2.770438 4.641948 5.048841 2.374451 4.124832 2.444544 3.350379 4.132433 5.815012 5.867467 5.339397 0.000000 2.233273 0.996293 3.378730 4.106699 5.330400 6.342452 4.699935 2.461231 1.994554 3.023624 2.798049 4.523120 3.417342 5.041337 7.292778 7.503340 3.481896 2.859458 2.802713 2.754478 5.133139 4.298997 3.993663 2.990519 3.117085 0.000000 3.632457 2.162675 0.997736 4.750873 3.954617 5.508177 4.861835 2.693546 2.469662 1.987623 3.994713 3.263532 4.630513 4.477799 6.840686 7.212802 3.530419 2.245504 2.320777 4.552039 3.408705 5.710746 4.554674 4.524126 4.176038 2.745793 0.000000 4.399477 4.101748 4.883602 0.992069 4.953626 7.448687 6.131305 3.544902 2.797795 4.765881 2.026660 5.470748 2.546388 6.262577 8.476243 9.434514 3.107199 2.634666 5.595079 2.861319 6.314308 2.826740 2.419797 3.586950 5.072895 4.617635 4.856207 0.000000 3.753021 4.814288 3.309897 3.881943 0.993119 3.591293 3.278235 2.634745 3.649426 2.663777 4.408732 2.028812 5.747807 2.766152 4.758369 5.914115 1.910943 3.533231 3.635239 4.766904 2.868992 6.426966 5.777795 6.337894 3.650456 5.047425 4.082478 4.130348 0.000000 5.173486 7.525111 6.336756 7.404740 4.471948 2.127307 2.439845 5.371720 6.906839 5.062350 7.585397 4.046619 9.097806 2.573453 1.103515 2.193507 5.114691 7.361934 5.002072 7.274150 4.493216 9.656982 9.549392 9.407831 4.224064 7.133960 7.022701 8.077474 4.633597 0.000000 6.497661 8.504507 6.747882 8.541436 4.706190 2.056719 3.747988 6.403941 7.905524 5.732831 8.777333 4.410687 10.259680 3.255675 1.100898 2.198253 6.150905 8.159759 5.747087 8.634934 4.455527 10.913075 10.563565 10.581536 5.626121 8.242042 7.564259 9.076103 5.170012 1.811548 0.000000 6.773457 8.924047 7.676294 9.596367 6.425626 3.443993 4.207225 7.166194 8.659135 6.525353 9.514594 5.629210 10.957848 4.236292 2.165082 1.105595 7.205603 9.155504 6.101271 9.143225 5.691723 11.597508 11.448703 11.070235 5.822497 8.412922 8.281931 10.288347 6.809004 2.557852 2.537211 0.000000 6.508154 8.217067 6.585676 9.328014 5.670011 2.718893 4.077229 6.649195 8.064815 5.666699 9.153710 4.730027 10.525099 3.658985 2.182901 1.103310 6.824148 8.416478 5.231683 8.954632 4.490625 11.297302 10.888787 10.584605 5.681503 7.826868 7.224094 9.909596 6.262332 3.109088 2.550196 1.788696 0.000000 5.240932 7.262081 6.225547 8.339944 5.513835 2.803221 2.965789 5.715544 7.144260 5.048659 8.066794 4.443471 9.447521 3.114725 2.184389 1.102922 5.950777 7.700334 4.470475 7.697661 4.580364 10.136564 9.959999 9.467124 4.349198 6.714023 6.720181 9.044777 5.861958 2.519912 3.113117 1.787708 1.796409 0.000000 1.0364070 0.2305596 0.2252640 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= 190 191 191 192 192 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7788 LenP2D= 25117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.19D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -878.840568298053 -878.976636347845 -0.136068049792 -879.151841698438 -0.175205350592 -878.433731059465 0.718110638973 -879.150063762485 -0.716332703020 -879.229965052026 -0.079901289540 -879.230704787701 -0.000739735675 -879.231023270883 -0.000318483182 -879.231028025449 -0.000004754566 -879.230933685165 0.000094340283 -879.230933985246 -0.000000300081 -879.230934074190 -0.000000088944 -879.230934143545 -0.000000069355 -879.230934153472 -0.000000009926 -879.230934154986 -0.000000001514 -879.230934155063 -0.000000000077 -879.230934155050 0.000000000013 -879.230934155 17 8.760714609454e+02 -4.585757439634e+03 1.569329808534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.97124675e-01 8.64994225e-01 -1.52173958e-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 30 31 32 33 34 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002647974 0.026545335 0.014898438 0.000547936 0.018347312 -0.024919274 -0.008982733 -0.015975404 -0.022331510 0.007333103 -0.012915002 0.027748929 -0.012430904 -0.023764794 0.023570180 0.006075692 -0.012402214 -0.010814941 -0.023098029 0.045211973 0.052026921 0.003877824 -0.004193575 -0.000210515 -0.001103943 -0.011390549 0.012380805 0.002228185 -0.003171628 -0.002997141 0.005440456 0.004814657 -0.007042198 0.014097200 0.012595850 -0.013047016 -0.007108450 0.011725111 -0.002151403 0.008645883 -0.044995941 -0.051664399 0.010086188 -0.006670032 0.001044036 -0.001564054 0.011763295 -0.001542331 -0.007873191 0.002154068 -0.007103709 0.000340915 0.002907261 0.010214615 -0.000460625 -0.001097603 0.007957329 -0.001741556 -0.002616720 -0.010224778 -0.004835663 0.015542115 0.006071208 -0.002173487 0.000800372 0.004743345 0.000695271 -0.008384638 -0.003059861 0.000459628 0.001314711 -0.001271717 -0.001407054 -0.001147806 -0.003863471 0.002692630 -0.001445907 0.002547687 -0.000578960 0.000137408 0.001142484 -0.005609330 -0.007958110 -0.004955791 0.004618716 -0.002993268 -0.001605577 0.002179633 0.001827185 0.000177413 0.002218058 0.006526289 0.004412407 0.004777670 0.001459819 0.001811475 0.001385746 -0.002605641 -0.004075648 -0.001380728 0.000056071 0.002134007 0.052026921 0.013266470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -879.251107113366 -879.251229859275 -0.000122745909 -879.251228269015 0.000001590260 -879.251251037130 -0.000022768115 -879.251250986818 0.000000050312 -879.251251177483 -0.000000190665 -879.251251284705 -0.000000107222 -879.251251297902 -0.000000013197 -879.251251298504 -0.000000000602 -879.251251298534 -0.000000000030 -879.251251298553 -0.000000000019 -879.251251299 11 8.753054180951e+02 -4.548505250382e+03 1.551141727599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.830032 -18.790220 -18.779717 -18.771751 -18.763051 -18.759643 -18.759557 -10.053219 -9.979491 -9.973327 -9.965919 -9.960864 -9.956398 -9.951204 -9.908715 -9.889380 -1.035136 -0.959373 -0.952558 -0.947338 -0.928636 -0.924436 -0.920293 -0.730632 -0.712585 -0.698788 -0.665503 -0.623055 -0.591723 -0.555618 -0.543485 -0.519258 -0.499918 -0.478445 -0.470704 -0.450134 -0.444950 -0.439140 -0.435160 -0.419163 -0.416168 -0.399855 -0.392861 -0.387788 -0.374302 -0.364134 -0.361216 -0.354915 -0.340577 -0.335090 -0.321889 -0.315616 -0.312738 -0.302404 -0.299265 -0.288343 -0.280654 -0.273083 -0.265474 -0.251884 -0.236662 -0.232613 -0.215296 -0.214306 -0.081658 0.023659 0.027872 0.034782 0.043990 0.050943 0.076197 0.089427 0.093958 0.101758 0.107259 0.111218 0.118418 0.123491 0.138646 0.141665 0.145235 0.149387 0.156211 0.159243 0.164976 0.172950 0.179166 0.183194 0.185924 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29.117971 29.118559 29.118947 29.117644 29.118071 15.956986 15.957757 15.959492 15.958847 15.958311 15.957851 15.959505 15.956813 15.956093 2.481010 2.492691 2.649478 2.499962 2.541384 2.610912 2.651615 1.674209 1.771339 1.668721 1.573004 1.632497 1.607585 1.593249 1.608733 1.729326 1.558491 1.402889 1.562438 1.772271 1.471965 1.625543 1.681771 1.547082 1.447352 1.577787 1.479310 1.639984 1.472191 1.311776 1.434945 1.448926 1.475212 1.730239 1.413847 1.788295 1.801730 2.072768 2.167991 2.257203 2.331434 2.036896 2.320529 2.277646 2.277831 2.434871 2.303898 2.296580 2.379391 1.882374 1.904569 2.058468 1.793040 1.634695 1.466786 1.181307 1.718612 1.612093 1.429678 1.861694 1.618913 1.684095 1.637478 1.192597 1.395219 1.424417 1.402953 1.618735 1.563977 1.744170 1.662820 1.524425 1.455262 1.852449 1.792715 1.739013 1.750770 1.730762 2.050115 1.718832 1.662011 1.572600 1.564985 1.781284 1.656337 1.673307 1.535805 2.190200 1.662869 1.889914 1.907526 1.804876 2.403977 2.340247 2.223399 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83003 -18.79022 -18.77972 -18.77175 -18.76305 -18.75964 -18.75956 -10.05322 -9.97949 -9.97333 -9.96592 -9.96086 -9.95640 -9.95120 -9.90872 -9.88938 -1.03514 -0.95937 -0.95256 -0.94734 -0.92864 -0.92444 -0.92029 -0.73063 -0.71259 -0.69879 -0.66550 -0.62305 -0.59172 -0.55562 -0.54348 -0.51926 -0.49992 -0.47845 -0.47070 -0.45013 -0.44495 -0.43914 -0.43516 -0.41916 -0.41617 -0.39985 -0.39286 -0.38779 -0.37430 -0.36413 -0.36122 -0.35491 -0.34058 -0.33509 -0.32189 -0.31562 -0.31274 -0.30240 -0.29927 -0.28834 -0.28065 -0.27308 -0.26547 -0.25188 -0.23666 -0.23261 -0.21530 -0.21431 -0.08166 0.02366 0.02787 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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 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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13230 0.85954 0.93632 0.91956 1.13261 1.00659 1.31264 0.36816 0.31023 0.50837 1.13235 0.85948 0.94241 0.92279 1.30124 1.02445 1.11035 0.51814 0.24953 0.40930 1.13234 0.85944 0.94397 0.92734 1.13946 1.15760 1.14360 0.35094 0.40358 0.37843 1.13238 0.85946 0.94747 0.91530 1.27449 1.00187 1.15171 0.49344 0.23452 0.43563 1.13240 0.85938 0.95281 0.91328 1.22661 1.09203 1.10548 0.42429 0.38797 0.30576 1.13242 0.85924 0.95567 0.89460 1.00019 1.20975 1.20308 0.15364 0.40384 0.41883 1.13248 0.85924 0.96706 0.86427 1.26760 1.06058 1.06186 0.44821 0.27808 0.35541 1.17443 0.81399 0.73794 0.57740 0.89628 0.73052 0.92011 0.07710 0.03905 0.15105 1.17448 0.81394 0.74372 0.56895 0.88183 0.87937 0.78062 0.03474 0.21993 0.07742 1.17444 0.81404 0.73507 0.58766 0.85753 0.87228 0.81667 0.04769 0.11668 0.08402 1.17447 0.81401 0.74260 0.55664 0.88844 0.85509 0.79171 0.04058 0.16496 0.08105 1.17442 0.81395 0.74067 0.61896 0.90392 0.77983 0.87722 0.11748 0.05861 0.14259 1.17423 0.81432 0.72520 0.68911 0.86703 0.91912 0.93244 0.14298 0.22724 0.22195 1.17468 0.81394 0.81062 0.26164 0.82097 0.82948 0.77394 0.01724 0.08751 0.13605 1.17446 0.81418 0.75265 0.61237 0.82101 0.86754 0.88239 0.11408 0.10616 0.12213 1.17422 0.81441 0.72798 0.67588 0.92588 0.88829 0.90645 0.21096 0.15512 0.18064 0.51433 0.28971 0.51508 0.22124 0.51033 0.28220 0.51469 0.22307 0.50810 0.21008 0.50868 0.25555 0.50917 0.29418 0.50558 0.24586 0.46122 0.14866 0.47384 0.16326 0.47315 0.14715 0.48933 0.17892 0.48648 0.17883 0.51017 0.25162 0.51489 0.24943 0.50621 0.26984 0.50801 0.25767 0.50864 0.24683 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 31 32 33 34 O O O O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.486302 -0.470056 -0.436698 -0.446277 -0.400018 -0.231245 -0.294798 -0.117880 -0.174992 -0.106079 -0.109547 -0.227651 -0.713611 0.273930 -0.266953 -0.659832 0.195968 0.263679 0.207471 0.262239 0.281828 0.235769 0.196650 0.248557 0.390116 0.362898 0.379704 0.331746 0.334695 0.238211 0.235674 0.223954 0.234318 0.244533 0.00000 7.48228767e-01 6.97482079e-01 1.78530473e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9018 1.7728 0.4538 2.6393 -74.3115 -99.8940 -102.6138 12.1552 2.4406 -6.3456 17.9616 -7.6209 -10.3407 12.1552 2.4406 -6.3456 81.2980 -49.3069 9.9589 -12.5059 -4.5340 26.7622 29.7503 -17.2647 12.2366 4.9458 -4501.4403 -741.2923 -701.9502 5.8866 59.4308 -151.8134 -57.3885 71.2253 -35.6107 -904.4184 -1003.9965 -221.7304 -3.2185 0.5736 -61.6692 0 -879.2512513 3.967E-9 7.655E-6 13.3540351,-5.6659587,-7.6880764,9.037114,1.8145257,-4.7177886 C01 [X(C9H18O7)] 0.7482288 0.6974821 0.1785305 @ 0.000006909 0.000003293 0.000008602 -0.000001029 0.000009660 0.000000502 0.000012104 -0.000005343 -0.000009086 -0.000002362 -0.000004610 -0.000007399 -0.000019049 0.000023251 -0.000027700 0.000012228 -0.000004520 0.000004143 -0.000005146 0.000011016 0.000000208 0.000006209 -0.000018903 0.000003968 -0.000010785 0.000004896 0.000017624 0.000008599 0.000003443 -0.000005456 0.000006095 -0.000002448 -0.000002801 0.000001357 -0.000023802 0.000021985 -0.000005599 0.000001149 -0.000000114 -0.000012079 0.000004250 0.000004425 -0.000002274 0.000004747 -0.000006365 -0.000007906 -0.000000574 0.000000144 0.000006279 0.000007129 -0.000000667 0.000003428 0.000004228 0.000001751 0.000002201 -0.000001861 0.000004042 -0.000000422 -0.000001904 0.000004305 -0.000000962 0.000002615 -0.000002356 -0.000000619 -0.000002121 -0.000000042 0.000000771 -0.000000740 0.000001702 0.000002320 -0.000001815 0.000000732 -0.000011974 -0.000015008 -0.000011174 -0.000002003 0.000001636 -0.000003883 -0.000005716 0.000000738 -0.000006080 0.000001952 0.000002606 0.000003040 0.000008483 -0.000002956 0.000003340 0.000001288 -0.000000350 -0.000000493 0.000003964 -0.000000625 -0.000004281 0.000000852 -0.000001414 0.000004441 0.000001019 0.000001709 0.000002097 0.000001870 0.000002629 0.000000845 220.0920999999999 AuxInfo=1/0/N:16,13,15,11,9,8,10,12,14,4,2,1,3,5,7,6/CRV:9.3,15.1/rA:34OOOOOOO1CCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s11;s6s7s12;s6;s15;s8;s9;s10;s11;s12;s13;s13;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000275050 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H18O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.0920999999999 0 1 AuxInfo=1/0/N:16,13,15,11,9,8,10,12,14,4,2,1,3,5,7,6/CRV:9.3,15.1/rA:34OOOOOOO1CCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s11;s6s7s12;s6;s15;s8;s9;s10;s11;s12;s13;s13;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-824.inp" -scrdir="/scratch/" chk=000275050-Freq.chk nprocshared=4 mem=3GB #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 000275050 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 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 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| 0.000169 0.000053 0.101684 0.029539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.120014e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1242.8068787053 196 456 196 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 0 0 0 220.0920999999999 AuxInfo=1/0/N:16,13,15,11,9,8,10,12,14,4,2,1,3,5,7,6/CRV:9.3,15.1/rA:34OOOOOOO1CCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s11;s6s7s12;s6;s15;s8;s9;s10;s11;s12;s13;s13;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768307 0.000000 3.662569 2.900422 0.000000 3.599306 3.785884 4.774293 0.000000 4.179923 5.089360 3.041895 4.755331 0.000000 4.807590 6.532940 4.703292 6.951042 3.035845 0.000000 2.778095 5.106230 4.343075 5.417274 3.311371 2.321547 0.000000 1.469755 2.438345 2.540616 2.972378 3.070013 4.544506 3.048788 0.000000 2.392603 1.481515 2.768585 2.451533 4.126629 6.001195 4.569882 1.535967 0.000000 2.483981 2.932267 1.463057 4.380146 2.541436 3.703937 2.917525 1.571848 2.571757 0.000000 2.929427 2.519346 4.292902 1.485531 5.120553 7.027918 5.326762 2.555835 1.548825 3.956012 0.000000 3.460478 4.454874 2.403601 5.115791 1.469066 2.405846 2.496218 2.617937 3.856783 1.545100 5.074941 0.000000 4.264900 2.967647 5.144677 2.496355 6.410702 8.453022 6.798432 3.923471 2.565207 5.136231 1.532415 6.373950 0.000000 3.451751 5.252832 3.764124 5.710205 2.446764 1.371249 1.265635 3.207284 4.694484 2.541729 5.692503 1.540624 7.121946 0.000000 5.541774 7.628677 6.102555 7.875383 4.366594 1.504491 2.778545 5.592936 7.112480 4.968951 7.982343 3.816250 9.460293 2.461211 0.000000 5.955388 7.959991 6.594601 8.783034 5.474398 2.489826 3.399056 6.237321 7.713072 5.486879 8.660497 4.589666 10.082533 3.264273 1.529763 0.000000 2.120728 3.389634 3.176292 2.523128 2.640464 4.453794 3.055856 1.111606 2.148052 2.250396 2.706086 2.700995 4.175950 3.194236 5.448531 6.332681 0.000000 3.364543 2.066812 2.462239 2.677495 3.929199 6.222484 5.147128 2.176107 1.103840 2.775309 2.178589 3.900344 2.845373 5.020753 7.470125 8.162372 2.539517 0.000000 2.407512 3.008707 2.111518 5.105950 3.456695 3.761621 2.818272 2.156921 3.109180 1.113017 4.449224 2.162263 5.573430 2.647359 4.864706 5.074418 3.026562 3.538628 0.000000 2.504130 2.870506 4.840558 2.050342 5.499525 6.990615 5.032762 2.710649 2.177444 4.211472 1.102901 5.303916 2.188971 5.632407 7.772741 8.366605 2.894183 3.081808 4.502601 0.000000 4.382938 5.003600 2.493105 6.055568 2.037065 2.504770 3.306305 3.541746 4.605481 2.165309 5.950514 1.101170 7.143238 2.170290 3.994081 4.611748 3.736610 4.502261 2.570765 6.251738 0.000000 4.909227 3.987922 6.183140 2.756100 7.179900 9.199971 7.432137 4.725491 3.519888 6.064824 2.177601 7.228871 1.103767 7.863693 10.117300 10.778210 4.827177 3.844996 6.496183 2.509762 8.064777 0.000000 4.935895 3.302824 5.047644 2.778652 6.387089 8.711486 7.288500 4.288627 2.837199 5.315274 2.189835 6.492083 1.108901 7.435810 9.833455 10.523418 4.478834 2.671114 5.887431 3.111300 7.165427 1.796672 0.000000 4.343439 2.621165 5.209158 3.451226 6.901662 8.717571 7.022183 4.197289 2.809379 5.257526 2.179594 6.644988 1.103127 7.373673 9.719002 10.185276 4.699336 3.209347 5.501804 2.569379 7.341737 1.797683 1.780861 0.000000 1.001037 3.674835 4.015366 4.250464 3.994924 4.068731 1.878144 1.997552 3.260164 2.629298 3.816812 3.194695 5.217485 2.770438 4.641948 5.048841 2.374451 4.124832 2.444544 3.350379 4.132433 5.815012 5.867466 5.339398 0.000000 2.233273 0.996293 3.378729 4.106700 5.330399 6.342452 4.699935 2.461231 1.994555 3.023624 2.798050 4.523120 3.417342 5.041337 7.292778 7.503339 3.481896 2.859458 2.802712 2.754478 5.133138 4.298997 3.993664 2.990520 3.117085 0.000000 3.632457 2.162675 0.997736 4.750873 3.954616 5.508177 4.861835 2.693546 2.469662 1.987622 3.994713 3.263532 4.630513 4.477799 6.840685 7.212802 3.530419 2.245503 2.320777 4.552039 3.408705 5.710745 4.554674 4.524126 4.176038 2.745792 0.000000 4.399477 4.101748 4.883602 0.992068 4.953626 7.448687 6.131305 3.544901 2.797795 4.765881 2.026660 5.470747 2.546388 6.262576 8.476243 9.434513 3.107198 2.634666 5.595078 2.861318 6.314307 2.826740 2.419797 3.586950 5.072894 4.617635 4.856206 0.000000 3.753021 4.814288 3.309897 3.881943 0.993118 3.591294 3.278235 2.634745 3.649427 2.663777 4.408732 2.028812 5.747807 2.766153 4.758369 5.914115 1.910943 3.533231 3.635239 4.766904 2.868992 6.426965 5.777795 6.337894 3.650456 5.047425 4.082478 4.130347 0.000000 5.173486 7.525111 6.336755 7.404740 4.471948 2.127307 2.439845 5.371721 6.906839 5.062351 7.585397 4.046619 9.097806 2.573453 1.103515 2.193507 5.114691 7.361934 5.002072 7.274150 4.493216 9.656981 9.549392 9.407831 4.224064 7.133959 7.022701 8.077474 4.633598 0.000000 6.497660 8.504507 6.747882 8.541437 4.706190 2.056719 3.747988 6.403942 7.905525 5.732832 8.777333 4.410688 10.259681 3.255676 1.100898 2.198252 6.150906 8.159760 5.747087 8.634934 4.455527 10.913075 10.563565 10.581536 5.626121 8.242042 7.564260 9.076102 5.170013 1.811548 0.000000 6.773457 8.924047 7.676294 9.596368 6.425626 3.443993 4.207225 7.166195 8.659136 6.525353 9.514594 5.629210 10.957848 4.236292 2.165082 1.105596 7.205604 9.155504 6.101272 9.143225 5.691723 11.597508 11.448704 11.070235 5.822498 8.412922 8.281932 10.288347 6.809004 2.557851 2.537211 0.000000 6.508153 8.217066 6.585675 9.328013 5.670011 2.718893 4.077229 6.649195 8.064815 5.666699 9.153710 4.730026 10.525098 3.658985 2.182901 1.103310 6.824149 8.416478 5.231683 8.954632 4.490624 11.297301 10.888787 10.584605 5.681503 7.826867 7.224094 9.909595 6.262333 3.109088 2.550197 1.788697 0.000000 5.240931 7.262080 6.225546 8.339944 5.513835 2.803221 2.965789 5.715544 7.144260 5.048659 8.066794 4.443471 9.447520 3.114725 2.184390 1.102923 5.950778 7.700334 4.470475 7.697661 4.580364 10.136564 9.959999 9.467124 4.349198 6.714022 6.720180 9.044777 5.861958 2.519912 3.113118 1.787709 1.796409 0.000000 C9H18O7 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 0 0 0 0 220.0920999999999 AuxInfo=1/0/N:16,13,15,11,9,8,10,12,14,4,2,1,3,5,7,6/CRV:9.3,15.1/rA:34OOOOOOO1CCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s11;s6s7s12;s6;s15;s8;s9;s10;s11;s12;s13;s13;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0364070 0.2305596 0.2252640 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= 8778 NPrTT= 44346 LenC2= 7788 LenP2D= 25117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.19D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -878.871257773710 -878.998286561072 -0.127028787362 -879.139558088024 -0.141271526952 -878.020087884525 1.119470203499 -879.116946799746 -1.096858915221 -879.248666136592 -0.131719336845 -879.250563211740 -0.001897075148 -879.251188305831 -0.000625094091 -879.251221344387 -0.000033038556 -879.251226299413 -0.000004955026 -879.251249162842 -0.000022863429 -879.251249252794 -0.000000089952 -879.251249296636 -0.000000043842 -879.251249467436 -0.000000170800 -879.251249478574 -0.000000011138 -879.251249478947 -0.000000000373 -879.251249478966 -0.000000000020 -879.251249478990 -0.000000000024 -879.251249479 18 8.753055161664e+02 -4.548505499395e+03 1.551141855044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203081. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.45D-15 1.00D-09 XBig12= 1.30D+02 4.69D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.45D-15 1.00D-09 XBig12= 3.59D+01 2.07D+00. 102 vectors produced by pass 2 Test12= 8.45D-15 1.00D-09 XBig12= 1.05D-01 3.07D-02. 102 vectors produced by pass 3 Test12= 8.45D-15 1.00D-09 XBig12= 3.94D-05 5.93D-04. 65 vectors produced by pass 4 Test12= 8.45D-15 1.00D-09 XBig12= 2.93D-09 4.12D-06. 3 vectors produced by pass 5 Test12= 8.45D-15 1.00D-09 XBig12= 1.87D-13 2.93D-08. 1 vectors produced by pass 6 Test12= 8.45D-15 1.00D-09 XBig12= 2.49D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 477 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.017 1.761 107.856 -0.493 4.039 105.810 204.589 -5.383 201.439 -7.017 16.545 182.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1821.100S 2018-04-26T11:37:55.000+02:00 -18.83004 -18.79021 -18.77972 -18.77176 -18.76304 -18.75963 -18.75956 -10.05322 -9.97949 -9.97333 -9.96592 -9.96087 -9.95639 -9.95120 -9.90872 -9.88938 -1.03514 -0.95937 -0.95256 -0.94734 -0.92863 -0.92443 -0.92029 -0.73063 -0.71258 -0.69879 -0.66550 -0.62305 -0.59172 -0.55562 -0.54348 -0.51926 -0.49992 -0.47845 -0.47070 -0.45013 -0.44495 -0.43914 -0.43516 -0.41917 -0.41617 -0.39985 -0.39286 -0.38779 -0.37430 -0.36413 -0.36121 -0.35492 -0.34058 -0.33509 -0.32189 -0.31561 -0.31274 -0.30240 -0.29926 -0.28834 -0.28065 -0.27308 -0.26547 -0.25188 -0.23666 -0.23261 -0.21529 -0.21430 -0.08166 0.02366 0.02787 0.03478 0.04399 0.05095 0.07618 0.08942 0.09396 0.10175 0.10726 0.11122 0.11842 0.12349 0.13864 0.14165 0.14523 0.14939 0.15621 0.15924 0.16498 0.17295 0.17917 0.18320 0.18592 0.18970 0.19733 0.20925 0.22048 0.22991 0.23370 0.24142 0.24309 0.24789 0.26833 0.26977 0.27689 0.28976 0.29461 0.30011 0.33026 0.33480 0.34911 0.35271 0.36745 0.38352 0.39112 0.39684 0.40489 0.41533 0.42322 0.43440 0.44493 0.45460 0.47636 0.47737 0.49093 0.50545 0.51289 0.54009 0.59255 0.62203 0.62718 0.63777 0.65167 0.65594 0.69345 0.73224 0.74903 0.75944 0.77200 0.78258 0.79871 0.80110 0.82170 0.82600 0.84118 0.84784 0.87126 0.87789 0.89102 0.91139 0.92239 0.93342 0.94956 0.98225 0.98868 1.01395 1.02787 1.04784 1.04985 1.06070 1.06695 1.06949 1.08405 1.08662 1.10187 1.10877 1.11091 1.11920 1.15646 1.18309 1.19912 1.23012 1.25115 1.28522 1.33408 1.34028 1.44359 1.60312 1.63720 1.65566 1.70793 1.73366 1.77656 1.83080 22.35311 22.45335 22.47293 22.54091 22.59024 22.59796 22.62374 22.64102 22.65233 41.46056 41.48229 41.48579 41.50715 41.53484 41.53841 41.55390 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 31 32 33 34 O O O O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.486272 -0.470065 -0.436721 -0.446311 -0.399978 -0.231212 -0.294791 -0.118003 -0.174755 -0.105904 -0.109506 -0.227971 -0.713638 0.273884 -0.266795 -0.659963 0.195966 0.263578 0.207480 0.262215 0.281925 0.235778 0.196649 0.248564 0.390103 0.362914 0.379690 0.331739 0.334697 0.238191 0.235650 0.223954 0.234339 0.244568 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 O O O O O O O C C C C C C C C C -0.096169 -0.107152 -0.057030 -0.114572 -0.065281 -0.231212 -0.294791 0.077962 0.088823 0.101576 0.152709 0.053954 -0.032646 0.273884 0.207046 0.042899 0.00000 -8.02739871e-01 -5.83563678e-01 -3.05613755e-01 1.57016720e+02 1.76102977e+00 1.07855621e+02 -4.93211496e-01 4.03872526e+00 1.05810022e+02 -8.4087 -4.4657 0.0006 0.0008 0.0009 0.9123 19.9442 36.1609 52.5741 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9420 36.1586 52.5218 62.0469 75.9787 84.6582 97.0040 130.8416 150.7834 189.7469 201.9481 217.3886 219.8603 229.6077 251.7200 262.8951 284.4246 292.1791 308.0951 322.8220 343.4912 393.0847 411.7172 434.6082 451.6639 461.3866 528.7707 558.3690 616.2018 662.7924 668.6758 679.1088 728.2482 733.6048 795.6523 812.0305 836.5202 843.0442 867.0278 916.8867 941.7150 967.2914 984.2916 1006.1129 1015.3420 1024.6656 1049.5818 1087.4455 1096.3341 1101.7066 1132.4554 1155.8871 1177.0211 1191.7263 1197.7282 1220.0532 1259.5327 1271.0403 1276.6219 1282.5353 1287.3125 1305.9944 1336.8591 1357.4157 1367.2557 1370.0077 1376.4339 1384.2268 1385.6759 1391.5295 1393.4264 1411.7997 1457.4256 1463.9962 1464.1078 1472.4418 1483.2656 1589.0574 2949.4426 2955.8797 2971.9828 2996.1865 3038.3042 3047.3811 3059.0618 3081.7634 3091.7586 3094.4048 3099.2626 3103.0704 3127.3355 3387.3904 3455.0381 3491.1273 3526.7497 3542.6377 4.3185 3.2416 4.2973 4.9745 5.1251 4.3249 4.7842 4.6914 3.1337 5.4317 1.7214 1.2586 3.1603 5.1413 1.9061 1.7758 4.0046 2.4951 4.8688 1.1322 4.3098 4.1870 4.0730 3.2233 4.7476 3.4734 2.5725 1.3511 4.0486 1.8721 1.1374 1.6733 3.3871 4.6867 2.6116 1.6019 2.7648 3.9480 3.3320 3.6080 2.1652 4.4172 4.1713 2.6472 2.6064 1.6742 4.0620 3.1487 2.2069 2.5816 1.6493 1.6900 2.4813 1.4182 1.2149 1.3159 1.2289 1.3299 1.1330 1.2896 1.3526 1.5057 1.2639 1.3568 1.2962 1.2235 1.1988 1.3038 1.2589 1.3074 1.2336 1.5861 1.1078 1.0432 1.0507 1.0516 1.0526 7.1206 1.0824 1.0837 1.0409 1.0361 1.0597 1.0848 1.0890 1.0918 1.0974 1.0857 1.1025 1.1000 1.1074 1.0655 1.0656 1.0648 1.0659 1.0660 0.0010 0.0025 0.0070 0.0113 0.0174 0.0183 0.0265 0.0473 0.0420 0.1152 0.0414 0.0350 0.0900 0.1597 0.0712 0.0723 0.1909 0.1255 0.2723 0.0695 0.2996 0.3812 0.4068 0.3587 0.5706 0.4356 0.4238 0.2482 0.9057 0.4845 0.2996 0.4547 1.0584 1.4861 0.9741 0.6224 1.1399 1.6532 1.4758 1.7871 1.1313 2.4351 2.3811 1.5788 1.5831 1.0357 2.6365 2.1938 1.5628 1.8462 1.2462 1.3304 2.0253 1.1867 1.0268 1.1541 1.1487 1.2659 1.0879 1.2498 1.3207 1.5131 1.3308 1.4730 1.4277 1.3530 1.3382 1.4718 1.4241 1.4916 1.4112 1.8626 1.3864 1.3174 1.3270 1.3433 1.3645 10.5937 5.5477 5.5785 5.4170 5.4801 5.7637 5.9354 6.0040 6.1093 6.1803 6.1249 6.2395 6.2407 6.3810 7.2034 7.4944 7.6463 7.8110 7.8823 1.1516 0.9700 0.4064 1.5651 1.0441 0.6483 4.9787 1.7183 5.6440 5.7876 2.9436 8.8778 8.4561 5.1709 14.0904 130.5968 1.9645 71.0328 13.9442 99.9132 17.8951 15.4421 19.4909 4.4631 5.7765 8.3068 13.9351 115.8482 15.3844 155.7465 9.0907 256.5021 32.9008 10.2940 2.9894 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